Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_PBE1PBE_opt_tetrahydrofuran.com Output=Isavuconazole_GALJUC_2113413_PBE1PBE_opt_tetrahydrofuran.log Initial command: /opt/g16/l1.exe "/tmp/Gau-89952.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= 89954. 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 8-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=tetrahydrofuran) ---------------------------------------------------------------------- 1/7=1,18=20,19=15,26=6,38=1/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2101,71=1,72=20,74=-13,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=20/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/7=1,18=20,19=15,26=6/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2105,71=1,72=20,74=-13,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=20/2; 7/30=1/1,2,3,16; 1/7=1,18=20,19=15,26=6/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------- gaussian input -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S -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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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 = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74832605 A.U. after 13 cycles NFock= 13 Conv=0.95D-08 -V/T= 2.0070 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.09310 -24.81325 -24.80115 -19.23157 -14.49436 Alpha occ. eigenvalues -- -14.42642 -14.42557 -14.40878 -14.39437 -10.33391 Alpha occ. eigenvalues -- -10.32933 -10.32631 -10.32597 -10.30201 -10.29678 Alpha occ. eigenvalues -- -10.29104 -10.28858 -10.28731 -10.28618 -10.28059 Alpha occ. eigenvalues -- -10.27830 -10.27222 -10.27116 -10.26903 -10.26834 Alpha occ. eigenvalues -- -10.26224 -10.26114 -10.25922 -10.25854 -10.25489 Alpha occ. eigenvalues -- -10.23352 -8.06168 -5.99864 -5.99499 -5.99236 Alpha occ. eigenvalues -- -1.26893 -1.26241 -1.11815 -1.07422 -1.01951 Alpha occ. eigenvalues -- -0.94301 -0.93838 -0.91109 -0.90883 -0.87444 Alpha occ. eigenvalues -- -0.85612 -0.84408 -0.82947 -0.80536 -0.79457 Alpha occ. eigenvalues -- -0.78405 -0.76721 -0.75908 -0.69996 -0.68631 Alpha occ. eigenvalues -- -0.66992 -0.65704 -0.65185 -0.64828 -0.62891 Alpha occ. eigenvalues -- -0.61676 -0.61518 -0.58467 -0.58237 -0.56543 Alpha occ. eigenvalues -- -0.55904 -0.55741 -0.54340 -0.53603 -0.52104 Alpha occ. eigenvalues -- -0.51115 -0.50056 -0.49830 -0.49032 -0.48531 Alpha occ. eigenvalues -- -0.48045 -0.47779 -0.46682 -0.46206 -0.46027 Alpha occ. eigenvalues -- -0.45354 -0.45128 -0.44902 -0.44287 -0.44110 Alpha occ. eigenvalues -- -0.43223 -0.42573 -0.42148 -0.41515 -0.40095 Alpha occ. eigenvalues -- -0.39956 -0.39553 -0.39402 -0.38585 -0.38227 Alpha occ. eigenvalues -- -0.37781 -0.37410 -0.36971 -0.36142 -0.35670 Alpha occ. eigenvalues -- -0.35091 -0.34756 -0.31864 -0.31704 -0.30518 Alpha occ. eigenvalues -- -0.30172 -0.30017 -0.29629 -0.28690 -0.28023 Alpha occ. eigenvalues -- -0.27304 -0.25663 -0.24695 Alpha virt. eigenvalues -- -0.06554 -0.03427 -0.02083 -0.01542 -0.00055 Alpha virt. eigenvalues -- 0.01188 0.01431 0.03471 0.03583 0.05918 Alpha virt. eigenvalues -- 0.08323 0.09074 0.10356 0.10602 0.11005 Alpha virt. eigenvalues -- 0.12278 0.12957 0.13731 0.13915 0.14584 Alpha virt. eigenvalues -- 0.15461 0.15518 0.15965 0.16359 0.17246 Alpha virt. eigenvalues -- 0.17456 0.17646 0.18156 0.18420 0.18570 Alpha virt. eigenvalues -- 0.18903 0.19877 0.20173 0.20911 0.21732 Alpha virt. eigenvalues -- 0.22723 0.23198 0.23555 0.24113 0.25125 Alpha virt. eigenvalues -- 0.25468 0.26202 0.26933 0.27311 0.28402 Alpha virt. eigenvalues -- 0.29072 0.30360 0.30666 0.31399 0.32201 Alpha virt. eigenvalues -- 0.33084 0.33616 0.34409 0.35315 0.36932 Alpha virt. eigenvalues -- 0.37474 0.39219 0.39562 0.40416 0.40924 Alpha virt. eigenvalues -- 0.43956 0.44110 0.45119 0.47452 0.48376 Alpha virt. eigenvalues -- 0.49319 0.49988 0.50709 0.51204 0.51929 Alpha virt. eigenvalues -- 0.52377 0.53433 0.53812 0.54030 0.54552 Alpha virt. eigenvalues -- 0.54580 0.55434 0.55770 0.56391 0.56909 Alpha virt. eigenvalues -- 0.57324 0.57890 0.58251 0.58787 0.59019 Alpha virt. eigenvalues -- 0.59240 0.59500 0.59804 0.60519 0.60614 Alpha virt. eigenvalues -- 0.60695 0.61536 0.61762 0.62610 0.63100 Alpha virt. eigenvalues -- 0.64237 0.64448 0.65777 0.66104 0.66462 Alpha virt. eigenvalues -- 0.66523 0.66982 0.67528 0.68557 0.69347 Alpha virt. eigenvalues -- 0.70712 0.70981 0.71546 0.72578 0.73282 Alpha virt. eigenvalues -- 0.73416 0.74524 0.75020 0.75849 0.77356 Alpha virt. eigenvalues -- 0.77566 0.78248 0.78869 0.79176 0.79555 Alpha virt. eigenvalues -- 0.80140 0.80422 0.80580 0.81249 0.82242 Alpha virt. eigenvalues -- 0.82699 0.82968 0.83242 0.83613 0.84616 Alpha virt. eigenvalues -- 0.84853 0.85096 0.85663 0.86198 0.86919 Alpha virt. eigenvalues -- 0.87587 0.87934 0.88620 0.88874 0.89204 Alpha virt. eigenvalues -- 0.89841 0.90087 0.90866 0.91526 0.92459 Alpha virt. eigenvalues -- 0.93225 0.93289 0.94436 0.94879 0.95229 Alpha virt. eigenvalues -- 0.96185 0.97049 0.97231 0.98566 0.99331 Alpha virt. eigenvalues -- 1.00676 1.01326 1.02507 1.02731 1.02894 Alpha virt. eigenvalues -- 1.04177 1.05712 1.07686 1.09179 1.10651 Alpha virt. eigenvalues -- 1.11360 1.11578 1.12100 1.12682 1.13755 Alpha virt. eigenvalues -- 1.14518 1.15617 1.17201 1.17879 1.18573 Alpha virt. eigenvalues -- 1.19383 1.20534 1.21126 1.21613 1.22682 Alpha virt. eigenvalues -- 1.23424 1.24237 1.25484 1.27416 1.27959 Alpha virt. eigenvalues -- 1.28881 1.29781 1.29927 1.31410 1.31602 Alpha virt. eigenvalues -- 1.33673 1.33762 1.35271 1.35651 1.36479 Alpha virt. eigenvalues -- 1.37133 1.37368 1.37724 1.38155 1.38357 Alpha virt. eigenvalues -- 1.39069 1.39913 1.40946 1.41586 1.42913 Alpha virt. eigenvalues -- 1.43803 1.43853 1.44809 1.46377 1.47690 Alpha virt. eigenvalues -- 1.47909 1.49191 1.50098 1.50811 1.50959 Alpha virt. eigenvalues -- 1.51790 1.52577 1.52960 1.54586 1.54889 Alpha virt. eigenvalues -- 1.56074 1.57706 1.60145 1.61332 1.63319 Alpha virt. eigenvalues -- 1.64308 1.66881 1.67777 1.68839 1.70038 Alpha virt. eigenvalues -- 1.70870 1.74446 1.75635 1.75819 1.76690 Alpha virt. eigenvalues -- 1.77621 1.77932 1.78779 1.79773 1.80568 Alpha virt. eigenvalues -- 1.80806 1.81166 1.82420 1.82723 1.83774 Alpha virt. eigenvalues -- 1.83950 1.84918 1.86074 1.86867 1.87567 Alpha virt. eigenvalues -- 1.88107 1.89287 1.89499 1.90484 1.91506 Alpha virt. eigenvalues -- 1.92465 1.92866 1.93432 1.94020 1.94329 Alpha virt. eigenvalues -- 1.95006 1.95125 1.95750 1.96251 1.97009 Alpha virt. eigenvalues -- 1.97175 1.97734 1.98181 1.98961 1.99535 Alpha virt. eigenvalues -- 2.01306 2.01755 2.03111 2.04069 2.05592 Alpha virt. eigenvalues -- 2.05991 2.07110 2.07415 2.08098 2.08816 Alpha virt. eigenvalues -- 2.10272 2.10861 2.11236 2.12130 2.12330 Alpha virt. eigenvalues -- 2.12780 2.14337 2.15303 2.16296 2.16756 Alpha virt. eigenvalues -- 2.17588 2.19025 2.21639 2.23182 2.23521 Alpha virt. eigenvalues -- 2.24055 2.24993 2.25985 2.27373 2.27617 Alpha virt. eigenvalues -- 2.28381 2.29032 2.29622 2.30283 2.31059 Alpha virt. eigenvalues -- 2.31579 2.32785 2.33180 2.33755 2.34437 Alpha virt. eigenvalues -- 2.35775 2.35981 2.37018 2.37363 2.38128 Alpha virt. eigenvalues -- 2.40093 2.40462 2.41092 2.41318 2.42040 Alpha virt. eigenvalues -- 2.42460 2.44124 2.45260 2.45620 2.46658 Alpha virt. eigenvalues -- 2.48471 2.49548 2.50011 2.50677 2.51056 Alpha virt. eigenvalues -- 2.51737 2.52463 2.53076 2.54236 2.54971 Alpha virt. eigenvalues -- 2.56720 2.57652 2.58310 2.58750 2.59555 Alpha virt. eigenvalues -- 2.60005 2.60837 2.62463 2.63387 2.63900 Alpha virt. eigenvalues -- 2.64475 2.65440 2.66207 2.66547 2.66778 Alpha virt. eigenvalues -- 2.67352 2.69841 2.70004 2.71143 2.71485 Alpha virt. eigenvalues -- 2.72934 2.74273 2.75713 2.76648 2.76828 Alpha virt. eigenvalues -- 2.78690 2.79175 2.81084 2.82640 2.83434 Alpha virt. eigenvalues -- 2.84319 2.84481 2.85905 2.87774 2.89334 Alpha virt. eigenvalues -- 2.90720 2.92233 2.92767 2.94287 2.95791 Alpha virt. eigenvalues -- 2.97389 2.98381 3.03411 3.05207 3.06539 Alpha virt. eigenvalues -- 3.07327 3.08260 3.09606 3.10258 3.14364 Alpha virt. eigenvalues -- 3.15723 3.18868 3.19346 3.20702 3.22783 Alpha virt. eigenvalues -- 3.24716 3.26708 3.28005 3.30929 3.34786 Alpha virt. eigenvalues -- 3.37536 3.38136 3.40029 3.41178 3.47402 Alpha virt. eigenvalues -- 3.48756 3.49613 3.50244 3.51102 3.53059 Alpha virt. eigenvalues -- 3.54183 3.58730 3.60289 3.79247 3.80854 Alpha virt. eigenvalues -- 3.85411 3.97720 4.05453 4.07670 4.08080 Alpha virt. eigenvalues -- 4.11608 4.12990 4.15039 4.16990 4.17270 Alpha virt. eigenvalues -- 4.20427 4.24702 4.26875 4.29074 4.32887 Alpha virt. eigenvalues -- 4.35587 4.39914 4.42494 4.44415 4.45949 Alpha virt. eigenvalues -- 4.47449 4.49471 4.55196 4.65663 4.66402 Alpha virt. eigenvalues -- 4.70375 4.77772 4.88838 4.92953 5.34150 Alpha virt. eigenvalues -- 5.78395 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.277842 -0.000068 0.000000 -0.000420 -0.000012 -0.000004 2 F -0.000068 9.100505 0.000000 0.000018 -0.000026 -0.000001 3 F 0.000000 0.000000 9.088745 0.000000 -0.000000 -0.000000 4 O -0.000420 0.000018 0.000000 8.233003 -0.002804 0.002919 5 N -0.000012 -0.000026 -0.000000 -0.002804 6.741406 0.289536 6 N -0.000004 -0.000001 -0.000000 0.002919 0.289536 6.791327 7 N -0.000000 -0.000000 0.000000 -0.000067 -0.076904 -0.068793 8 N -0.081808 -0.000000 0.000000 -0.015684 -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 0.000354 -0.119628 0.471580 11 C 0.000000 0.000009 -0.000001 0.000876 0.377651 -0.107723 12 C 0.001363 -0.006763 0.000000 -0.060490 0.239833 -0.055335 13 C 0.001456 0.001845 -0.000033 0.232763 -0.053476 -0.002422 14 C -0.058710 -0.007524 0.000000 -0.048777 0.004094 -0.000016 15 C 0.000600 -0.000105 -0.000000 -0.006141 -0.000096 0.000000 16 C 0.311900 0.000270 -0.000000 -0.010416 0.000046 -0.000049 17 C 0.316018 -0.000000 0.000000 -0.000041 0.000000 0.000001 18 C -0.086000 0.000000 0.000000 0.000498 -0.000001 -0.000003 19 C -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 20 C 0.003149 0.000000 0.000000 0.000086 0.000000 -0.000005 21 C 0.000241 -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 -0.000221 -0.061294 0.003649 -0.051865 -0.003947 0.000059 27 C 0.000003 0.002915 -0.038502 -0.008958 0.000854 0.000018 28 C 0.000000 -0.000059 0.287396 0.000753 -0.000012 0.000001 29 C 0.000000 0.002970 -0.043556 -0.000008 0.000012 0.000000 30 C -0.000001 -0.042636 0.003386 -0.000060 -0.000004 0.000000 31 C -0.000025 0.280110 0.000110 0.003004 -0.000960 -0.000012 32 H 0.000000 -0.000000 -0.000000 0.000003 0.005440 -0.048242 33 H -0.000000 -0.000091 -0.000000 0.000030 -0.042635 0.003050 34 H 0.000978 0.000002 0.000000 0.285845 -0.000778 0.003172 35 H -0.001860 0.016055 -0.000000 0.003480 -0.000001 -0.000002 36 H -0.027981 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 0.000121 0.000000 -0.000005 41 H 0.000000 -0.000015 -0.000764 0.015593 -0.000036 0.000006 42 H -0.000000 -0.000019 -0.000922 0.000000 0.000000 -0.000000 43 H 0.000000 0.000078 -0.000018 0.000000 0.000000 0.000000 44 H 0.000126 0.014623 -0.000000 0.003304 -0.032616 0.002872 45 H -0.000979 0.000124 -0.000000 -0.002045 -0.034595 0.005481 46 H 0.000117 -0.000005 0.000000 0.012051 -0.000002 -0.000000 47 H 0.002645 -0.000002 0.000000 0.000164 0.000001 -0.000000 48 H -0.000242 0.000054 -0.000000 0.000047 -0.000000 -0.000000 7 8 9 10 11 12 1 S -0.000000 -0.081808 -0.000000 -0.000000 0.000000 0.001363 2 F -0.000000 -0.000000 0.000000 0.000000 0.000009 -0.006763 3 F 0.000000 0.000000 0.000000 -0.000000 -0.000001 0.000000 4 O -0.000067 -0.015684 -0.000000 0.000354 0.000876 -0.060490 5 N -0.076904 -0.000027 -0.000000 -0.119628 0.377651 0.239833 6 N -0.068793 -0.000035 -0.000000 0.471580 -0.107723 -0.055335 7 N 6.762753 0.000000 0.000000 0.454849 0.509579 0.005945 8 N 0.000000 6.962403 -0.000000 0.000001 -0.000004 -0.005512 9 N 0.000000 -0.000000 6.726614 -0.000000 -0.000000 0.000000 10 C 0.454849 0.000001 -0.000000 4.718214 -0.128304 0.008965 11 C 0.509579 -0.000004 -0.000000 -0.128304 4.708418 -0.037863 12 C 0.005945 -0.005512 0.000000 0.008965 -0.037863 5.089016 13 C 0.000009 -0.002835 0.000000 0.000244 -0.004051 0.335254 14 C -0.000000 -0.062092 0.000000 0.000006 0.000122 -0.072005 15 C 0.000000 -0.004848 -0.000000 -0.000000 -0.000000 0.005260 16 C -0.000000 0.405395 0.000000 0.000001 -0.000011 -0.008267 17 C 0.000000 -0.104157 -0.000000 0.000000 0.000000 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-0.000033 35 H 0.000003 0.000773 0.000184 0.004778 -0.003150 -0.003404 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 -0.000025 -0.000017 0.000049 0.000003 -0.000010 42 H -0.004829 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.510546 0.000003 -0.000000 0.000000 -0.000000 -0.000001 44 H 0.000003 0.520112 -0.019723 -0.000013 -0.000001 -0.000006 45 H -0.000000 -0.019723 0.512413 -0.000008 -0.000003 -0.000003 46 H 0.000000 -0.000013 -0.000008 0.538881 -0.026351 -0.025037 47 H -0.000000 -0.000001 -0.000003 -0.026351 0.546024 -0.025640 48 H -0.000001 -0.000006 -0.000003 -0.025037 -0.025640 0.540940 Mulliken charges: 1 1 S 0.341826 2 F -0.300971 3 F -0.299491 4 O -0.587024 5 N -0.290314 6 N -0.287381 7 N -0.516036 8 N -0.526613 9 N -0.524474 10 C 0.182818 11 C 0.276095 12 C -0.116144 13 C 0.239339 14 C -0.172798 15 C -0.379487 16 C 0.055694 17 C -0.398689 18 C 0.267981 19 C 0.279049 20 C 0.055337 21 C -0.154402 22 C -0.115288 23 C 0.033546 24 C -0.111498 25 C -0.143441 26 C -0.052615 27 C -0.185077 28 C 0.357354 29 C -0.189256 30 C -0.182951 31 C 0.332977 32 H 0.162228 33 H 0.185167 34 H 0.351994 35 H 0.170423 36 H 0.207088 37 H 0.161729 38 H 0.175254 39 H 0.175116 40 H 0.169973 41 H 0.180324 42 H 0.172050 43 H 0.174492 44 H 0.181373 45 H 0.183871 46 H 0.156404 47 H 0.150948 48 H 0.153500 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.341826 2 F -0.300971 3 F -0.299491 4 O -0.235030 5 N -0.290314 6 N -0.287381 7 N -0.516036 8 N -0.526613 9 N -0.524474 10 C 0.345046 11 C 0.461262 12 C 0.249100 13 C 0.239339 14 C -0.002375 15 C 0.081365 16 C 0.055694 17 C -0.191601 18 C 0.267981 19 C 0.279049 20 C 0.055337 21 C 0.007328 22 C 0.059965 23 C 0.033546 24 C 0.063618 25 C 0.026532 26 C -0.052615 27 C -0.004753 28 C 0.357354 29 C -0.017206 30 C -0.008459 31 C 0.332977 Electronic spatial extent (au): = 99888.3713 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -10.6146 Y= 0.8375 Z= -3.1817 Tot= 11.1128 Quadrupole moment (field-independent basis, Debye-Ang): XX= -198.0878 YY= -189.8445 ZZ= -229.3892 XY= -87.0137 XZ= -81.1696 YZ= -7.6295 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.6860 YY= 15.9294 ZZ= -23.6154 XY= -87.0137 XZ= -81.1696 YZ= -7.6295 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -286.6028 YYY= -4979.1871 ZZZ= -3834.9466 XYY= -909.9826 XXY= -1655.4079 XXZ= -1190.7465 XZZ= -915.1130 YZZ= -1543.9474 YYZ= -1195.4255 XYZ= -506.3842 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4042.9619 YYYY= -91415.8372 ZZZZ= -57828.6159 XXXY= -2118.1361 XXXZ= -2720.8008 YYYX= -10726.9153 YYYZ= -26876.4299 ZZZX= -11542.2590 ZZZY= -23633.4304 XXYY= -15909.6183 XXZZ= -10648.0318 YYZZ= -21481.8786 XXYZ= -8334.2930 YYXZ= -4545.7204 ZZXY= -4932.6155 N-N= 3.123340387785D+03 E-N=-1.044631456479D+04 KE= 1.781245381466D+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 0.000869840 -0.000524929 0.000521553 2 9 0.001306448 -0.000411768 -0.000605107 3 9 0.002567677 -0.000769610 -0.001366624 4 8 0.002986731 0.000178105 0.000712386 5 7 0.001055839 0.001718284 -0.001825254 6 7 0.000701540 0.001288107 -0.001171665 7 7 0.002389503 0.000065353 0.001126142 8 7 0.001950943 0.000117248 -0.000572297 9 7 0.000965012 -0.000513475 0.000815848 10 6 0.002521481 0.000085911 0.001706802 11 6 -0.004714600 -0.002369516 -0.000345540 12 6 -0.002502842 -0.000837726 -0.000194087 13 6 -0.001983550 0.000538349 -0.000829552 14 6 -0.000049540 0.000446363 0.000072032 15 6 0.000233383 0.000174539 -0.000126969 16 6 -0.001615439 0.000424950 0.000292857 17 6 -0.000173591 -0.000000508 -0.000120059 18 6 -0.000412187 0.000284063 -0.000119951 19 6 -0.001490601 0.000853346 -0.001400007 20 6 -0.000355739 0.000026697 -0.000275947 21 6 -0.000768875 0.000505075 0.000830966 22 6 -0.000144439 -0.000082129 0.001399241 23 6 -0.000229229 0.000124758 -0.000135836 24 6 0.001513598 -0.000543461 -0.000699664 25 6 0.000478563 -0.000072335 -0.000326060 26 6 -0.000145754 0.000217162 0.000457554 27 6 0.000539084 0.000163559 -0.000316850 28 6 -0.003062893 0.000851610 0.001799435 29 6 0.000455040 -0.000102595 -0.000337025 30 6 -0.000177271 0.000038195 0.000029971 31 6 -0.001011242 0.000327039 0.000472845 32 1 0.000344259 0.000018500 0.000234343 33 1 -0.000278966 -0.000070350 0.000346138 34 1 -0.001449244 -0.001436210 0.000573801 35 1 0.000332424 -0.000335863 0.000163740 36 1 -0.000368125 0.000158461 0.000095919 37 1 0.000189778 -0.000317992 0.000148468 38 1 -0.000504548 0.000213333 -0.000118153 39 1 -0.000116798 0.000031323 -0.000433260 40 1 0.000348081 -0.000274886 0.000056574 41 1 -0.000008297 -0.000220424 -0.000413290 42 1 -0.000332913 0.000146393 -0.000071114 43 1 0.000192369 -0.000001177 -0.000202114 44 1 0.000465226 -0.000195424 0.000461581 45 1 -0.000428695 0.000185145 -0.000335361 46 1 -0.000029370 -0.000379519 0.000052698 47 1 0.000168543 0.000321129 0.000025111 48 1 -0.000220614 -0.000043099 -0.000054220 ------------------------------------------------------------------- Cartesian Forces: Max 0.004714600 RMS 0.000965549 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004139608 RMS 0.000625938 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=-6.14434409D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04811561 RMS(Int)= 0.00048410 Iteration 2 RMS(Cart)= 0.00082601 RMS(Int)= 0.00000660 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000660 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28479 -0.00044 0.00000 -0.00143 -0.00142 3.28337 R2 3.24011 -0.00074 0.00000 -0.00228 -0.00228 3.23784 R3 2.56050 -0.00148 0.00000 -0.00275 -0.00275 2.55775 R4 2.52903 0.00300 0.00000 0.00520 0.00520 2.53423 R5 2.64236 0.00219 0.00000 0.00476 0.00476 2.64711 R6 1.83970 0.00126 0.00000 0.00239 0.00239 1.84209 R7 2.54718 0.00159 0.00000 0.00258 0.00258 2.54976 R8 2.54703 -0.00256 0.00000 -0.00480 -0.00480 2.54223 R9 2.72223 0.00212 0.00000 0.00534 0.00534 2.72757 R10 2.49499 0.00030 0.00000 0.00053 0.00053 2.49552 R11 2.56417 0.00022 0.00000 0.00072 0.00072 2.56489 R12 2.48921 0.00414 0.00000 0.00673 0.00673 2.49594 R13 2.46143 0.00073 0.00000 0.00114 0.00115 2.46258 R14 2.60218 0.00041 0.00000 0.00091 0.00091 2.60309 R15 2.19536 0.00136 0.00000 0.00107 0.00107 2.19643 R16 2.04345 0.00042 0.00000 0.00116 0.00116 2.04461 R17 2.04361 -0.00013 0.00000 -0.00037 -0.00037 2.04324 R18 2.93458 -0.00008 0.00000 -0.00030 -0.00030 2.93428 R19 2.06391 -0.00059 0.00000 -0.00171 -0.00171 2.06221 R20 2.06349 -0.00031 0.00000 -0.00088 -0.00088 2.06260 R21 2.95692 -0.00080 0.00000 -0.00300 -0.00300 2.95391 R22 2.87879 0.00062 0.00000 0.00205 0.00205 2.88085 R23 2.89643 0.00000 0.00000 0.00000 0.00000 2.89643 R24 2.83987 -0.00017 0.00000 -0.00052 -0.00052 2.83935 R25 2.06796 -0.00049 0.00000 -0.00142 -0.00142 2.06653 R26 2.06381 0.00019 0.00000 0.00055 0.00055 2.06436 R27 2.06605 -0.00031 0.00000 -0.00091 -0.00091 2.06515 R28 2.06512 0.00004 0.00000 0.00012 0.00012 2.06523 R29 2.59065 0.00023 0.00000 0.00044 0.00044 2.59108 R30 2.04152 0.00024 0.00000 0.00066 0.00066 2.04218 R31 2.77591 -0.00014 0.00000 -0.00038 -0.00038 2.77552 R32 2.70208 -0.00085 0.00000 -0.00207 -0.00207 2.70001 R33 2.64787 0.00100 0.00000 0.00220 0.00220 2.65007 R34 2.64667 0.00119 0.00000 0.00261 0.00261 2.64928 R35 2.61635 -0.00014 0.00000 -0.00028 -0.00028 2.61607 R36 2.05133 -0.00023 0.00000 -0.00064 -0.00064 2.05069 R37 2.64769 0.00099 0.00000 0.00217 0.00217 2.64986 R38 2.04998 -0.00004 0.00000 -0.00011 -0.00011 2.04987 R39 2.64581 0.00082 0.00000 0.00181 0.00181 2.64762 R40 2.61839 -0.00025 0.00000 -0.00052 -0.00052 2.61787 R41 2.05004 0.00005 0.00000 0.00013 0.00013 2.05018 R42 2.04900 -0.00001 0.00000 -0.00002 -0.00002 2.04898 R43 2.63552 0.00061 0.00000 0.00133 0.00133 2.63685 R44 2.63741 0.00009 0.00000 0.00024 0.00024 2.63764 R45 2.62010 -0.00010 0.00000 -0.00021 -0.00021 2.61989 R46 2.04634 -0.00005 0.00000 -0.00015 -0.00015 2.04619 R47 2.61967 -0.00009 0.00000 -0.00021 -0.00022 2.61945 R48 2.62786 -0.00012 0.00000 -0.00027 -0.00027 2.62759 R49 2.04871 0.00008 0.00000 0.00021 0.00021 2.04893 R50 2.61662 0.00026 0.00000 0.00056 0.00055 2.61717 R51 2.04945 -0.00006 0.00000 -0.00018 -0.00018 2.04927 A1 1.56306 0.00027 0.00000 0.00066 0.00066 1.56372 A2 1.86598 -0.00128 0.00000 -0.00796 -0.00796 1.85802 A3 1.91385 -0.00048 0.00000 -0.00264 -0.00264 1.91121 A4 2.10033 0.00156 0.00000 0.00662 0.00662 2.10695 A5 2.26789 -0.00108 0.00000 -0.00394 -0.00394 2.26395 A6 1.78418 0.00209 0.00000 0.00785 0.00785 1.79203 A7 1.78338 0.00088 0.00000 0.00511 0.00511 1.78849 A8 1.96180 -0.00091 0.00000 -0.00320 -0.00319 1.95861 A9 2.01442 -0.00217 0.00000 -0.00897 -0.00897 2.00545 A10 2.11997 0.00107 0.00000 0.00439 0.00439 2.12436 A11 2.14877 0.00110 0.00000 0.00459 0.00459 2.15335 A12 1.92892 -0.00032 0.00000 -0.00133 -0.00133 1.92758 A13 2.14588 -0.00018 0.00000 -0.00148 -0.00148 2.14440 A14 2.20838 0.00050 0.00000 0.00279 0.00279 2.21116 A15 1.96580 -0.00079 0.00000 -0.00323 -0.00323 1.96257 A16 1.90864 -0.00014 0.00000 -0.00352 -0.00352 1.90512 A17 1.85130 0.00066 0.00000 0.00622 0.00623 1.85753 A18 1.92474 0.00057 0.00000 0.00231 0.00230 1.92704 A19 1.91332 0.00003 0.00000 0.00107 0.00107 1.91439 A20 1.89768 -0.00032 0.00000 -0.00279 -0.00278 1.89489 A21 1.92254 0.00007 0.00000 -0.00263 -0.00267 1.91988 A22 1.92547 -0.00064 0.00000 -0.00696 -0.00699 1.91848 A23 1.86721 0.00045 0.00000 0.00676 0.00677 1.87399 A24 1.91168 -0.00019 0.00000 -0.00382 -0.00384 1.90783 A25 1.91134 -0.00026 0.00000 0.00083 0.00084 1.91218 A26 1.92521 0.00059 0.00000 0.00610 0.00611 1.93132 A27 1.94209 0.00046 0.00000 0.00103 0.00101 1.94310 A28 1.92901 -0.00127 0.00000 -0.00992 -0.00991 1.91910 A29 1.88492 0.00040 0.00000 0.00483 0.00483 1.88976 A30 1.91195 0.00052 0.00000 0.00092 0.00090 1.91285 A31 1.90544 -0.00039 0.00000 0.00052 0.00051 1.90595 A32 1.88936 0.00028 0.00000 0.00284 0.00285 1.89221 A33 1.91877 0.00040 0.00000 0.00329 0.00329 1.92206 A34 1.93068 -0.00040 0.00000 -0.00360 -0.00360 1.92708 A35 1.92973 0.00010 0.00000 0.00093 0.00092 1.93065 A36 1.89881 -0.00008 0.00000 -0.00110 -0.00110 1.89771 A37 1.89355 -0.00002 0.00000 0.00201 0.00200 1.89555 A38 1.89149 -0.00001 0.00000 -0.00152 -0.00153 1.88997 A39 1.98183 0.00033 0.00000 0.00149 0.00148 1.98330 A40 2.13496 0.00097 0.00000 0.00390 0.00388 2.13885 A41 2.16616 -0.00130 0.00000 -0.00517 -0.00519 2.16097 A42 1.92789 -0.00017 0.00000 -0.00098 -0.00098 1.92691 A43 2.11019 -0.00024 0.00000 -0.00151 -0.00152 2.10868 A44 2.24474 0.00042 0.00000 0.00260 0.00259 2.24733 A45 1.99012 0.00047 0.00000 0.00203 0.00203 1.99215 A46 2.08774 -0.00018 0.00000 -0.00079 -0.00079 2.08695 A47 2.20519 -0.00029 0.00000 -0.00120 -0.00120 2.20398 A48 2.11724 -0.00038 0.00000 -0.00157 -0.00157 2.11567 A49 2.09232 -0.00009 0.00000 -0.00043 -0.00043 2.09189 A50 2.07362 0.00047 0.00000 0.00200 0.00200 2.07562 A51 2.10929 -0.00029 0.00000 -0.00116 -0.00116 2.10814 A52 2.09591 0.00043 0.00000 0.00239 0.00238 2.09830 A53 2.07777 -0.00014 0.00000 -0.00117 -0.00117 2.07660 A54 2.09247 -0.00052 0.00000 -0.00216 -0.00216 2.09031 A55 2.10264 -0.00031 0.00000 -0.00247 -0.00247 2.10018 A56 2.08802 0.00083 0.00000 0.00463 0.00463 2.09265 A57 2.09510 -0.00040 0.00000 -0.00166 -0.00166 2.09345 A58 2.09872 -0.00070 0.00000 -0.00289 -0.00289 2.09583 A59 2.08936 0.00110 0.00000 0.00455 0.00455 2.09391 A60 2.09363 -0.00078 0.00000 -0.00339 -0.00339 2.09024 A61 2.08825 0.00084 0.00000 0.00451 0.00451 2.09276 A62 2.10131 -0.00006 0.00000 -0.00112 -0.00112 2.10018 A63 2.10793 0.00001 0.00000 0.00018 0.00018 2.10810 A64 2.07903 0.00044 0.00000 0.00270 0.00270 2.08173 A65 2.09621 -0.00046 0.00000 -0.00289 -0.00289 2.09333 A66 2.09791 0.00074 0.00000 0.00290 0.00290 2.10080 A67 2.14081 -0.00021 0.00000 -0.00090 -0.00090 2.13991 A68 2.04427 -0.00053 0.00000 -0.00195 -0.00195 2.04232 A69 2.09514 0.00002 0.00000 0.00015 0.00015 2.09529 A70 2.08364 0.00034 0.00000 0.00212 0.00211 2.08575 A71 2.10437 -0.00036 0.00000 -0.00222 -0.00223 2.10214 A72 2.07350 -0.00051 0.00000 -0.00201 -0.00201 2.07149 A73 2.07598 0.00010 0.00000 0.00041 0.00041 2.07639 A74 2.13371 0.00041 0.00000 0.00160 0.00160 2.13531 A75 2.06508 -0.00030 0.00000 -0.00145 -0.00145 2.06363 A76 2.09559 0.00052 0.00000 0.00302 0.00302 2.09862 A77 2.12251 -0.00022 0.00000 -0.00157 -0.00157 2.12094 A78 2.08186 0.00006 0.00000 0.00025 0.00025 2.08211 A79 2.12239 -0.00031 0.00000 -0.00184 -0.00184 2.12055 A80 2.07893 0.00025 0.00000 0.00159 0.00159 2.08053 A81 2.08466 -0.00039 0.00000 -0.00161 -0.00161 2.08306 A82 2.05221 0.00006 0.00000 0.00019 0.00019 2.05240 A83 2.14631 0.00033 0.00000 0.00141 0.00141 2.14772 A84 3.13966 0.00009 0.00000 0.00516 0.00516 3.14482 A85 3.14459 -0.00012 0.00000 -0.00671 -0.00671 3.13788 D1 -0.00070 -0.00002 0.00000 -0.00260 -0.00261 -0.00331 D2 3.11845 0.00009 0.00000 0.00762 0.00766 3.12611 D3 0.00740 0.00002 0.00000 0.00166 0.00166 0.00906 D4 -3.10735 -0.00007 0.00000 -0.00226 -0.00226 -3.10961 D5 1.18138 0.00071 0.00000 0.04655 0.04655 1.22793 D6 -0.93122 0.00132 0.00000 0.05757 0.05755 -0.87367 D7 -3.02568 0.00070 0.00000 0.05006 0.05007 -2.97561 D8 0.00521 -0.00001 0.00000 -0.00085 -0.00085 0.00436 D9 3.10102 -0.00004 0.00000 -0.00016 -0.00017 3.10086 D10 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-0.00149 -0.00148 0.01082 D29 3.13711 0.00003 0.00000 0.00089 0.00090 3.13801 D30 0.87250 0.00080 0.00000 0.05703 0.05704 0.92953 D31 2.99333 -0.00008 0.00000 0.04422 0.04422 3.03755 D32 -1.17646 0.00037 0.00000 0.04986 0.04986 -1.12660 D33 3.01004 0.00047 0.00000 0.05190 0.05190 3.06194 D34 -1.15232 -0.00041 0.00000 0.03909 0.03909 -1.11323 D35 0.96108 0.00004 0.00000 0.04473 0.04473 1.00580 D36 -1.18431 0.00045 0.00000 0.05056 0.05056 -1.13374 D37 0.93652 -0.00043 0.00000 0.03775 0.03775 0.97427 D38 3.04991 0.00001 0.00000 0.04339 0.04339 3.09331 D39 -1.03206 -0.00039 0.00000 -0.01839 -0.01837 -1.05043 D40 1.09632 -0.00029 0.00000 -0.02338 -0.02336 1.07296 D41 -3.12307 -0.00043 0.00000 -0.02271 -0.02270 3.13741 D42 3.13207 0.00006 0.00000 -0.00817 -0.00818 3.12389 D43 -1.02274 0.00016 0.00000 -0.01316 -0.01316 -1.03591 D44 1.04105 0.00002 0.00000 -0.01249 -0.01250 1.02855 D45 1.02708 0.00014 0.00000 -0.01060 -0.01060 1.01648 D46 -3.12773 0.00023 0.00000 -0.01559 -0.01559 3.13987 D47 -1.06393 0.00009 0.00000 -0.01491 -0.01492 -1.07886 D48 -0.02767 0.00001 0.00000 0.02276 0.02277 -0.00490 D49 3.13598 -0.00003 0.00000 0.02000 0.02001 -3.12720 D50 2.05570 0.00021 0.00000 0.02398 0.02398 2.07968 D51 -1.06384 0.00017 0.00000 0.02122 0.02122 -1.04262 D52 -2.12230 0.00018 0.00000 0.02363 0.02362 -2.09869 D53 1.04135 0.00014 0.00000 0.02086 0.02085 1.06220 D54 0.99845 -0.00034 0.00000 0.00119 0.00119 0.99963 D55 3.09590 -0.00043 0.00000 -0.00036 -0.00036 3.09554 D56 -1.09186 -0.00063 0.00000 -0.00400 -0.00400 -1.09586 D57 -1.13980 0.00060 0.00000 0.01241 0.01241 -1.12739 D58 0.95765 0.00051 0.00000 0.01086 0.01087 0.96852 D59 3.05308 0.00031 0.00000 0.00722 0.00722 3.06030 D60 3.07725 0.00018 0.00000 0.00812 0.00812 3.08538 D61 -1.10848 0.00009 0.00000 0.00658 0.00658 -1.10191 D62 0.98694 -0.00011 0.00000 0.00294 0.00293 0.98988 D63 2.35729 0.00008 0.00000 0.02266 0.02266 2.37996 D64 -0.80915 0.00023 0.00000 0.03409 0.03409 -0.77506 D65 -1.77988 0.00016 0.00000 0.01798 0.01798 -1.76189 D66 1.33686 0.00031 0.00000 0.02941 0.02941 1.36627 D67 0.29621 0.00015 0.00000 0.02080 0.02080 0.31702 D68 -2.87023 0.00031 0.00000 0.03223 0.03223 -2.83800 D69 -0.01258 -0.00002 0.00000 -0.00051 -0.00051 -0.01309 D70 -3.13605 -0.00006 0.00000 -0.00309 -0.00309 -3.13914 D71 3.09954 0.00007 0.00000 0.00371 0.00371 3.10325 D72 -0.02393 0.00003 0.00000 0.00113 0.00113 -0.02280 D73 2.86340 0.00000 0.00000 0.00120 0.00120 2.86460 D74 -0.28177 0.00004 0.00000 0.00295 0.00295 -0.27883 D75 -0.29723 0.00005 0.00000 0.00393 0.00393 -0.29330 D76 2.84078 0.00008 0.00000 0.00568 0.00568 2.84646 D77 3.12547 0.00005 0.00000 0.00241 0.00241 3.12788 D78 -0.03851 0.00012 0.00000 0.00559 0.00559 -0.03291 D79 -0.01258 0.00002 0.00000 0.00069 0.00068 -0.01189 D80 3.10664 0.00008 0.00000 0.00386 0.00386 3.11050 D81 -3.12851 -0.00005 0.00000 -0.00270 -0.00270 -3.13121 D82 0.00633 -0.00008 0.00000 -0.00385 -0.00385 0.00247 D83 0.00959 -0.00002 0.00000 -0.00100 -0.00100 0.00859 D84 -3.13876 -0.00005 0.00000 -0.00215 -0.00215 -3.14092 D85 0.00632 0.00001 0.00000 0.00042 0.00042 0.00674 D86 3.13751 0.00003 0.00000 0.00136 0.00135 3.13887 D87 -3.11312 -0.00007 0.00000 -0.00277 -0.00276 -3.11589 D88 0.01807 -0.00004 0.00000 -0.00183 -0.00183 0.01624 D89 3.14154 -0.00002 0.00000 -0.00109 -0.00109 3.14045 D90 0.00307 -0.00003 0.00000 -0.00124 -0.00124 0.00184 D91 0.01026 -0.00004 0.00000 -0.00198 -0.00198 0.00828 D92 -3.12821 -0.00004 0.00000 -0.00212 -0.00212 -3.13033 D93 3.13871 0.00002 0.00000 0.00079 0.00078 3.13949 D94 -0.00064 0.00005 0.00000 0.00227 0.00227 0.00164 D95 -0.00602 0.00002 0.00000 0.00093 0.00093 -0.00509 D96 3.13783 0.00005 0.00000 0.00242 0.00242 3.14025 D97 -0.00040 0.00001 0.00000 0.00019 0.00019 -0.00020 D98 -3.13516 0.00003 0.00000 0.00134 0.00133 -3.13383 D99 3.13893 -0.00003 0.00000 -0.00130 -0.00130 3.13763 D100 0.00416 -0.00000 0.00000 -0.00015 -0.00015 0.00401 D101 -3.12235 -0.00004 0.00000 -0.00240 -0.00241 -3.12476 D102 0.01142 0.00011 0.00000 0.00407 0.00408 0.01550 D103 -0.00162 -0.00000 0.00000 0.00022 0.00022 -0.00141 D104 3.13215 0.00014 0.00000 0.00669 0.00670 3.13885 D105 -0.01664 0.00008 0.00000 0.00402 0.00401 -0.01263 D106 3.12095 0.00005 0.00000 0.00236 0.00236 3.12331 D107 -3.13681 0.00003 0.00000 0.00128 0.00128 -3.13554 D108 0.00078 -0.00000 0.00000 -0.00038 -0.00038 0.00040 D109 -3.14034 -0.00002 0.00000 -0.00085 -0.00086 -3.14120 D110 0.00138 0.00000 0.00000 0.00001 0.00001 0.00139 D111 0.00917 -0.00017 0.00000 -0.00743 -0.00742 0.00175 D112 -3.13230 -0.00015 0.00000 -0.00656 -0.00655 -3.13885 D113 3.14153 0.00002 0.00000 0.00077 0.00077 -3.14088 D114 -0.00173 0.00004 0.00000 0.00153 0.00153 -0.00020 D115 -0.00019 -0.00000 0.00000 -0.00010 -0.00010 -0.00029 D116 3.13974 0.00001 0.00000 0.00065 0.00066 3.14039 D117 -0.00068 -0.00000 0.00000 -0.00005 -0.00005 -0.00073 D118 -3.14108 -0.00001 0.00000 -0.00055 -0.00055 3.14156 D119 -3.14057 -0.00002 0.00000 -0.00082 -0.00082 -3.14139 D120 0.00221 -0.00003 0.00000 -0.00132 -0.00132 0.00089 D121 3.13804 -0.00003 0.00000 -0.00133 -0.00133 3.13671 D122 0.00038 0.00000 0.00000 0.00030 0.00030 0.00067 D123 -0.00471 -0.00002 0.00000 -0.00085 -0.00085 -0.00556 D124 3.14081 0.00002 0.00000 0.00078 0.00078 3.14159 Item Value Threshold Converged? Maximum Force 0.004140 0.000002 NO RMS Force 0.000626 0.000001 NO Maximum Displacement 0.191911 0.000006 NO RMS Displacement 0.048135 0.000004 NO Predicted change in Energy=-3.195377D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.983458 7.930954 6.674602 2 9 0 -1.981606 10.855542 2.817802 3 9 0 2.373573 9.362561 -0.038950 4 8 0 1.051231 8.394758 4.469529 5 7 0 1.103846 11.164483 5.109122 6 7 0 2.093537 10.889950 5.984160 7 7 0 2.724225 12.537668 4.575998 8 7 0 -0.495015 7.381973 6.477754 9 7 0 3.800493 4.293504 11.968427 10 6 0 3.040283 11.738201 5.626318 11 6 0 1.499062 12.145025 4.277166 12 6 0 -0.124768 10.407125 5.124183 13 6 0 -0.074230 9.176421 4.178741 14 6 0 -1.374106 8.328302 4.364307 15 6 0 -1.383929 7.111768 3.431999 16 6 0 -1.488687 7.870896 5.790916 17 6 0 -2.193291 7.249562 8.033661 18 6 0 -0.868778 7.029334 7.755817 19 6 0 3.006378 4.758736 11.258576 20 6 0 0.127249 6.455434 8.670023 21 6 0 -0.107017 6.388598 10.051056 22 6 0 0.831221 5.831123 10.902762 23 6 0 2.034755 5.333621 10.382862 24 6 0 2.284625 5.404053 9.006064 25 6 0 1.336862 5.960525 8.162743 26 6 0 0.059234 9.647137 2.734910 27 6 0 1.170337 9.282150 1.973811 28 6 0 1.294852 9.730374 0.667805 29 6 0 0.345766 10.544403 0.069458 30 6 0 -0.766189 10.917220 0.816410 31 6 0 -0.888597 10.467022 2.120411 32 1 0 3.988387 11.784580 6.145538 33 1 0 0.868864 12.536803 3.490764 34 1 0 0.881621 7.977229 5.333894 35 1 0 -2.233936 8.963982 4.135218 36 1 0 -2.739801 7.031621 8.940128 37 1 0 -1.023492 6.791536 10.469782 38 1 0 0.643442 5.785514 11.970157 39 1 0 3.216684 5.019951 8.605123 40 1 0 1.524177 6.009931 7.095915 41 1 0 1.931945 8.649083 2.411563 42 1 0 0.478125 10.876116 -0.954277 43 1 0 -1.540783 11.552371 0.400997 44 1 0 -0.953100 11.063024 4.851167 45 1 0 -0.269649 10.074315 6.153543 46 1 0 -0.499682 6.495266 3.609182 47 1 0 -2.275706 6.504766 3.606800 48 1 0 -1.384311 7.428500 2.386028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.942856 0.000000 3 F 8.707414 5.418266 0.000000 4 O 4.621274 4.240491 4.797042 0.000000 5 N 5.441737 3.855595 5.600158 2.843101 0.000000 6 N 5.916777 5.160795 6.220063 3.099434 1.349277 7 N 7.629128 5.297702 5.612665 4.469222 2.189859 8 N 2.555871 5.260312 7.390464 2.729391 4.328614 9 N 9.342249 12.658078 13.111389 8.978429 10.076325 10 C 7.202742 5.821188 6.179275 4.058707 2.084810 11 C 6.602960 3.988429 5.209198 3.781806 1.345291 12 C 4.087460 2.994715 5.830160 2.420984 1.443369 13 C 4.030399 2.882653 4.880093 1.400791 2.491157 14 C 2.843477 3.024513 5.873964 2.428528 3.839130 15 C 3.707294 3.840612 5.588594 2.941520 5.042447 16 C 1.737484 4.241520 7.150486 2.910615 4.246621 17 C 1.713389 6.344532 9.512521 4.953931 5.894969 18 C 2.540436 6.345253 8.758720 4.043576 5.291096 19 C 8.182537 11.545462 12.215962 7.945716 9.081245 20 C 3.979368 7.619496 9.452173 4.717931 5.984055 21 C 4.696086 8.705610 10.807683 6.043150 6.978395 22 C 6.069465 9.925894 11.600473 6.928717 7.879425 23 C 6.758683 10.190825 11.178610 6.730928 7.916937 24 C 6.290759 9.285152 9.873701 5.571869 7.054286 25 C 4.976175 7.971311 8.939596 4.432482 6.038218 26 C 5.265399 2.373214 3.623734 2.358265 3.005068 27 C 6.416945 3.622517 2.346369 2.651464 3.657564 28 C 7.591012 4.077214 1.341054 4.036872 4.671022 29 C 7.844857 3.614812 2.349575 4.947654 5.133946 30 C 6.939199 2.342352 3.606482 4.796990 4.688875 31 C 5.617894 1.353503 4.065025 3.684504 3.659053 32 H 7.983544 6.897663 6.835327 4.788192 3.127180 33 H 6.796400 3.377084 4.979844 4.260021 2.134845 34 H 4.091268 4.776345 5.745652 0.974795 3.202889 35 H 2.842077 2.318891 6.229902 3.350836 4.114789 36 H 2.449649 7.258106 10.592625 6.018000 6.821348 37 H 4.420762 8.717048 11.339474 6.548116 7.237742 38 H 6.767586 10.787106 12.649398 7.951972 8.730355 39 H 7.116362 9.724681 9.710257 5.760351 7.378440 40 H 4.917988 7.353415 7.928928 3.578964 5.540166 41 H 6.546022 4.511028 2.590192 2.252902 3.780187 42 H 8.880109 4.503253 2.592566 5.991934 6.102417 43 H 7.386074 2.553594 4.506773 5.765589 5.413960 44 H 4.154170 2.288109 6.153988 3.358963 2.075540 45 H 3.497179 3.829919 6.770538 2.720576 2.041022 46 H 4.198469 4.672728 5.457641 2.598769 5.159720 47 H 3.456347 4.431508 6.563099 3.922357 5.949060 48 H 4.604519 3.505397 4.872659 3.347611 5.250118 6 7 8 9 10 6 N 0.000000 7 N 2.257357 0.000000 8 N 4.387499 6.368781 0.000000 9 N 9.068531 11.125313 7.624796 0.000000 10 C 1.320571 1.357281 5.674505 9.809372 0.000000 11 C 2.200555 1.320793 5.612985 11.229357 2.088320 12 C 2.427666 3.599511 3.334784 9.981368 3.470080 13 C 3.300748 4.391713 2.946619 9.976750 4.284670 14 C 4.605488 5.878766 2.476893 10.043839 5.718996 15 C 5.734192 6.901163 3.184305 10.377448 6.767021 16 C 4.688748 6.403391 1.303140 8.884525 5.957744 17 C 5.985799 8.006339 2.307059 7.755392 7.302978 18 C 5.178652 7.304975 1.377497 6.858057 6.479889 19 C 8.139074 10.259056 6.480538 1.162303 8.968635 20 C 5.544825 7.778104 2.460027 5.389446 6.757036 21 C 6.453237 8.706507 3.729052 4.830566 7.622471 22 C 7.167833 9.412181 4.872857 3.509485 8.222797 23 C 7.086948 9.278649 5.083833 2.591079 8.040799 24 C 6.266058 8.408756 4.246283 3.508100 7.219081 25 C 5.442243 7.618945 2.866264 4.830287 6.535796 26 C 4.029963 4.341308 4.409880 11.310006 4.649672 27 C 4.418170 4.447960 5.164259 11.475917 4.782228 28 C 5.499650 5.019759 6.517218 12.788348 5.627145 29 C 6.177201 5.471661 7.195425 13.877836 6.290014 30 C 5.906303 5.379902 6.679995 13.751207 6.188575 31 C 4.899035 4.834249 5.353398 12.533288 5.416953 32 H 2.101633 2.151442 6.292393 9.489866 1.081962 33 H 3.229392 2.149441 6.111837 12.182660 3.148559 34 H 3.221108 4.976666 1.886232 8.130601 4.346292 35 H 5.084778 6.127714 3.318746 10.935577 6.143050 36 H 6.854605 8.900436 3.350387 7.709950 8.157365 37 H 6.828886 9.044341 4.069913 5.635329 8.027634 38 H 7.999388 10.227161 5.831917 3.491857 9.023504 39 H 6.525932 8.543560 4.886876 3.490039 7.351141 40 H 5.037337 7.099398 2.518285 5.645273 6.105029 41 H 4.220314 4.520352 4.902001 10.667530 4.594096 42 H 7.124020 6.195939 8.269893 14.878347 7.114217 43 H 6.694684 6.049110 7.443979 14.663759 6.951596 44 H 3.255093 3.971525 4.050403 10.912307 4.123571 45 H 2.505714 4.185694 2.721141 9.154054 3.741942 46 H 5.628371 6.916569 3.002495 9.654855 6.639922 47 H 6.631137 7.895224 3.490377 10.570084 7.728327 48 H 6.084704 6.912281 4.187509 11.337229 6.974958 11 12 13 14 15 11 C 0.000000 12 C 2.524789 0.000000 13 C 3.361183 1.552755 0.000000 14 C 4.778082 2.541606 1.563143 0.000000 15 C 5.861708 3.912588 2.556506 1.532726 0.000000 16 C 5.430126 2.955887 2.510815 1.502519 2.480270 17 C 7.190987 4.765927 4.802459 3.911381 4.674328 18 C 6.624045 4.346092 4.246970 3.666744 4.355178 19 C 10.274695 8.907253 8.895512 8.914111 9.277222 20 C 7.317822 5.315295 5.255090 4.929593 5.491022 21 C 8.309859 6.357905 6.500547 6.140609 6.779778 22 C 9.176595 7.432745 7.564609 7.338308 7.896787 23 C 9.163063 7.619560 7.596449 7.537337 7.947560 24 C 8.271656 6.775316 6.564906 6.594198 6.888017 25 C 7.305618 5.580453 5.310878 5.232955 5.577454 26 C 3.269726 2.513973 1.524479 2.539433 2.999458 27 C 3.689115 3.587159 2.534136 3.619183 3.655290 28 C 4.347383 4.725740 3.808928 4.770039 4.655507 29 C 4.647246 5.078434 4.351320 5.129795 5.107006 30 C 4.314592 4.385034 3.848956 4.433919 4.658796 31 C 3.628801 3.099946 2.562337 3.137660 3.636392 32 H 3.133285 4.456299 5.213027 6.623819 7.619728 33 H 1.081235 2.861973 3.557374 4.848245 5.874482 34 H 4.343781 2.638407 1.919919 2.480252 3.082035 35 H 4.906573 2.740310 2.170565 1.093562 2.155858 36 H 8.115299 5.726592 5.863125 4.948196 5.673120 37 H 8.565723 6.515798 6.794554 6.305664 7.054279 38 H 10.017863 8.295589 8.527570 8.269536 8.875208 39 H 8.511646 7.232143 6.906461 7.071425 7.232050 40 H 6.751693 5.093335 4.592544 4.608315 4.805767 41 H 3.986161 3.831330 2.725022 3.853061 3.794687 42 H 5.479092 6.126264 5.435250 6.181380 6.072643 43 H 4.961510 5.062131 4.697582 5.111774 5.378711 44 H 2.741040 1.091272 2.187199 2.809445 4.220435 45 H 3.307109 1.091483 2.178128 2.733085 4.174339 46 H 6.030006 4.211702 2.773806 2.166760 1.092411 47 H 6.819882 4.707164 3.508754 2.170710 1.092828 48 H 5.842590 4.237469 2.825838 2.173323 1.092875 16 17 18 19 20 16 C 0.000000 17 C 2.431548 0.000000 18 C 2.225611 1.371143 0.000000 19 C 7.732169 6.606122 5.695768 0.000000 20 C 3.592219 2.533871 1.468743 4.227147 0.000000 21 C 4.717522 3.027158 2.501789 3.715882 1.402355 22 C 5.972739 4.403565 3.772131 2.451107 2.422904 23 C 6.319681 5.202495 4.267003 1.428782 2.798368 24 C 5.537180 4.939960 3.761464 2.451769 2.423344 25 C 4.154371 3.760353 2.484510 3.716956 1.401938 26 C 3.858790 6.236906 5.737909 10.258411 6.739225 27 C 4.861311 7.222686 6.531827 10.489956 7.342862 28 C 6.119806 8.519238 7.887765 11.824167 8.724909 29 C 6.576317 8.985061 8.538790 12.874360 9.525605 30 C 5.877739 8.220526 7.954970 12.696378 9.076619 31 C 4.535702 6.857171 6.601203 11.456937 7.747400 32 H 6.740995 7.895857 6.985515 8.744712 7.048490 33 H 5.711343 7.613779 7.179296 11.198491 8.022330 34 H 2.416305 4.156119 3.134982 7.069310 3.743621 35 H 2.119333 4.258960 4.326113 9.792201 5.694951 36 H 3.491017 1.080673 2.214345 6.599983 2.936822 37 H 4.824231 2.740968 2.728753 4.581956 2.162476 38 H 6.861327 5.068185 4.646995 2.672842 3.406777 39 H 6.179656 5.879249 4.631408 2.674560 3.407262 40 H 3.774064 4.029345 2.683447 4.592401 2.151208 41 H 4.870968 7.112259 6.247295 9.724137 6.872944 42 H 7.641815 10.053427 9.616529 13.891299 10.596825 43 H 6.527420 8.786211 8.660417 13.591069 9.855856 44 H 3.370410 5.119457 4.971394 9.822240 6.081176 45 H 2.544132 3.900574 3.492584 8.065301 4.425664 46 H 2.762327 4.797216 4.197146 8.591927 5.099680 47 H 2.693711 4.489834 4.412364 9.460375 5.604718 48 H 3.435094 5.708084 5.409227 10.253189 6.536074 21 22 23 24 25 21 C 0.000000 22 C 1.384367 0.000000 23 C 2.410448 1.402248 0.000000 24 C 2.789497 2.427393 1.401060 0.000000 25 C 2.415318 2.789288 2.410186 1.385319 0.000000 26 C 8.010725 9.048300 9.000015 7.891989 6.684669 27 C 8.674455 9.578662 9.330072 8.107642 7.025938 28 C 10.058734 10.962366 10.689305 9.445807 8.389733 29 C 10.821647 11.824177 11.677810 10.490248 9.353901 30 C 10.306388 11.408533 11.425362 10.333098 9.108252 31 C 8.952069 10.078642 10.157061 9.116754 7.859450 32 H 7.819337 8.248790 7.961562 7.196981 6.709644 33 H 9.043794 9.995264 10.037239 9.126831 8.080460 34 H 5.074719 5.968300 5.814677 4.698349 3.503815 35 H 6.793639 8.062856 8.392515 7.537614 6.163789 36 H 2.929025 4.247979 5.268878 5.281873 4.286112 37 H 1.085181 2.133032 3.389093 3.874432 3.403569 38 H 2.147055 1.084745 2.158579 3.409522 3.873999 39 H 3.874391 3.409924 2.157708 1.084906 2.148048 40 H 3.396622 3.873532 3.394423 2.143371 1.084273 41 H 8.223687 9.014043 8.633914 7.358128 6.376405 42 H 11.899478 12.890540 12.715073 11.507185 10.393292 43 H 11.038292 12.192053 12.292069 11.246454 9.989708 44 H 7.043079 8.196243 8.506056 7.731105 6.499689 45 H 5.366709 6.463101 6.758076 6.039249 4.851909 46 H 6.454712 7.443702 7.324994 6.170044 4.939003 47 H 6.800379 7.958509 8.115829 7.152639 5.839817 48 H 7.839996 8.943990 8.945831 7.834817 6.552111 26 27 28 29 30 26 C 0.000000 27 C 1.395363 0.000000 28 C 2.409690 1.386384 0.000000 29 C 2.826982 2.428942 1.386155 0.000000 30 C 2.444398 2.786246 2.382977 1.390458 0.000000 31 C 1.395781 2.380047 2.723998 2.395005 1.384948 32 H 5.624882 5.622000 6.440533 7.192043 7.194298 33 H 3.094671 3.603443 4.003325 3.993573 3.528260 34 H 3.196815 3.616122 5.001666 5.881480 5.636177 35 H 2.772398 4.044995 5.006262 5.067840 4.121154 36 H 7.292479 8.299617 9.591300 10.027420 9.218884 37 H 8.315948 9.121270 10.492390 11.141168 10.501194 38 H 10.027124 10.603350 11.988721 12.820385 12.358299 39 H 8.114168 8.144211 9.427754 10.565004 10.550124 40 H 5.864613 6.088397 7.430672 8.445187 8.292132 41 H 2.146558 1.082796 2.148434 3.404946 3.868965 42 H 3.911006 3.404936 2.147305 1.084245 2.164565 43 H 3.411323 3.870118 3.381077 2.164482 1.084426 44 H 2.740091 3.994956 4.932521 4.982044 4.041715 45 H 3.460881 4.491241 5.714830 6.133173 5.426051 46 H 3.318287 3.637324 4.726308 5.444258 5.236821 47 H 4.010814 4.717597 5.638362 5.975246 5.434581 48 H 2.669811 3.183106 3.927955 4.250708 3.875171 31 32 33 34 35 31 C 0.000000 32 H 6.459302 0.000000 33 H 3.041468 4.164744 0.000000 34 H 4.433871 4.980632 4.918029 0.000000 35 H 2.851055 7.121409 4.775745 3.480976 0.000000 36 H 7.857320 8.698785 8.545470 5.197480 5.203564 37 H 9.123562 8.291472 9.235572 5.604701 6.805247 38 H 11.012772 9.005756 10.841164 6.992877 8.931306 39 H 9.411450 7.239150 9.389994 4.989885 8.077418 40 H 7.102308 6.349971 7.485093 2.718061 5.622771 41 H 3.368253 5.291774 4.172432 3.177198 4.519371 42 H 3.389542 7.972116 4.761192 6.935954 6.075730 43 H 2.135349 7.976553 4.040070 6.556154 4.596154 44 H 2.795783 5.158909 2.709663 3.622342 2.561074 45 H 4.099203 4.588675 3.801375 2.528837 3.027358 46 H 4.259407 7.385981 6.195734 2.660609 3.062501 47 H 4.453414 8.576742 6.803474 3.888407 2.515693 48 H 3.090130 7.872435 5.691397 3.758385 2.477747 36 37 38 39 40 36 H 0.000000 37 H 2.311536 0.000000 38 H 4.709585 2.458023 0.000000 39 H 6.295932 4.959291 4.304778 0.000000 40 H 4.756730 4.299361 4.958255 2.474338 0.000000 41 H 8.189234 8.781799 10.061163 7.292553 5.392083 42 H 11.092089 12.224884 13.891817 11.540213 9.464649 43 H 9.736097 11.149600 13.110032 11.515801 9.215994 44 H 6.013660 7.058286 9.004503 8.246091 6.058840 45 H 4.808814 5.474928 7.284267 6.611456 4.541486 46 H 5.807305 6.886943 8.468552 6.399012 4.060647 47 H 5.379345 6.982178 8.887322 7.573259 5.182460 48 H 6.704557 8.116834 9.933112 8.102308 5.714427 41 42 43 44 45 41 H 0.000000 42 H 4.289773 0.000000 43 H 4.952908 2.523901 0.000000 44 H 4.483555 5.982184 4.515401 0.000000 45 H 4.569542 7.191882 6.073897 1.772240 0.000000 46 H 3.462085 6.401025 6.078706 4.755263 4.397304 47 H 4.871449 6.891713 6.024583 4.906674 4.822017 48 H 3.533841 5.149016 4.579426 4.412778 4.736768 46 47 48 46 H 0.000000 47 H 1.776051 0.000000 48 H 1.774712 1.771483 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2309062 0.0730460 0.0659056 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0801036431 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-89954.chk" B after Tr= 0.037333 -0.014405 0.018850 Rot= 1.000000 0.000577 0.000409 -0.000705 Ang= 0.11 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2298. Iteration 1 A*A^-1 deviation from orthogonality is 3.41D-15 for 1357 726. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2298. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 2848 2393. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1793.74849422 A.U. after 10 cycles NFock= 10 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 0.000852046 -0.000414847 -0.000456004 2 9 0.000001726 -0.000531054 -0.000171333 3 9 0.000728930 -0.000265322 -0.000396631 4 8 0.002372492 0.002203047 -0.002970449 5 7 0.002437314 0.000625904 0.000964873 6 7 -0.000391386 -0.001171856 0.001095567 7 7 0.000636663 0.001256978 -0.000581370 8 7 -0.000940386 -0.000967276 0.001102127 9 7 -0.000111700 -0.000166096 0.000153392 10 6 -0.002235204 -0.000126098 -0.001398790 11 6 -0.000015147 -0.000400564 0.000459013 12 6 -0.000306951 -0.000135642 -0.000393870 13 6 -0.000206446 0.000163717 0.000101791 14 6 0.000509752 -0.000000921 -0.000493325 15 6 -0.000231310 -0.000006500 -0.000089165 16 6 -0.002325978 0.001069758 0.000108985 17 6 0.000433967 0.000031199 -0.000176196 18 6 0.000159067 -0.000264328 0.000797013 19 6 0.000380943 0.000263312 -0.000223848 20 6 0.000186538 -0.000099834 -0.000009592 21 6 -0.000112295 0.000087553 -0.000266615 22 6 0.000380367 -0.000199979 0.000065812 23 6 -0.000500375 0.000029084 0.000066832 24 6 0.000310614 -0.000191201 0.000225529 25 6 -0.000428374 0.000258243 0.000086643 26 6 -0.000008614 -0.000397909 0.000280921 27 6 -0.000096990 -0.000178136 0.000102636 28 6 -0.001098806 0.000401949 0.000767586 29 6 0.000424379 -0.000140039 -0.000282633 30 6 -0.000081753 -0.000017266 0.000105984 31 6 -0.000456955 0.000031015 0.000220799 32 1 -0.000202575 -0.000058642 -0.000084149 33 1 0.000279382 0.000233688 0.000048338 34 1 -0.000561612 -0.001241593 0.001615584 35 1 -0.000124698 0.000140616 -0.000144507 36 1 -0.000007238 0.000052085 -0.000101989 37 1 0.000021847 -0.000046559 -0.000017216 38 1 0.000002643 0.000002369 -0.000075609 39 1 -0.000090826 0.000028217 0.000031891 40 1 0.000086279 -0.000133675 0.000053816 41 1 0.000072268 -0.000056943 0.000035890 42 1 -0.000108656 0.000036556 0.000044457 43 1 0.000031656 0.000005375 -0.000046425 44 1 0.000345199 0.000276921 -0.000002392 45 1 0.000166197 0.000060970 -0.000196321 46 1 -0.000058659 0.000001647 -0.000007843 47 1 -0.000086076 -0.000085792 -0.000014093 48 1 -0.000031260 0.000037868 0.000064890 ------------------------------------------------------------------- Cartesian Forces: Max 0.002970449 RMS 0.000655333 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002563803 RMS 0.000533653 Search for a local minimum. Step number 2 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.68D-04 DEPred=-3.20D-04 R= 5.26D-01 TightC=F SS= 1.41D+00 RLast= 2.01D-01 DXNew= 5.0454D-01 6.0410D-01 Trust test= 5.26D-01 RLast= 2.01D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Eigenvalues --- 0.00221 0.00256 0.00333 0.00504 0.00747 Eigenvalues --- 0.01091 0.01177 0.01286 0.01372 0.01489 Eigenvalues --- 0.01694 0.01708 0.01721 0.01726 0.01802 Eigenvalues --- 0.02008 0.02075 0.02081 0.02141 0.02149 Eigenvalues --- 0.02169 0.02183 0.02183 0.02187 0.02211 Eigenvalues --- 0.02213 0.02219 0.02227 0.02239 0.02242 Eigenvalues --- 0.02254 0.02265 0.02268 0.02279 0.02358 Eigenvalues --- 0.02472 0.02523 0.02557 0.04213 0.04397 Eigenvalues --- 0.04661 0.05166 0.05393 0.05586 0.05626 Eigenvalues --- 0.05836 0.06558 0.07232 0.09545 0.12729 Eigenvalues --- 0.15399 0.15995 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 0.16391 Eigenvalues --- 0.17269 0.17554 0.18659 0.21985 0.22101 Eigenvalues --- 0.22369 0.22859 0.23428 0.23526 0.23665 Eigenvalues --- 0.23817 0.24442 0.24526 0.24719 0.24990 Eigenvalues --- 0.24996 0.24997 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.26081 0.27387 0.29167 0.29366 Eigenvalues --- 0.30641 0.31289 0.33241 0.33992 0.34399 Eigenvalues --- 0.34487 0.34511 0.34552 0.34572 0.34909 Eigenvalues --- 0.35333 0.35419 0.35430 0.35454 0.35483 Eigenvalues --- 0.35505 0.35656 0.35816 0.35853 0.35933 Eigenvalues --- 0.36120 0.38913 0.41016 0.41708 0.42453 Eigenvalues --- 0.42962 0.43173 0.44991 0.45503 0.45784 Eigenvalues --- 0.46740 0.46759 0.47004 0.47072 0.47616 Eigenvalues --- 0.47801 0.48130 0.48236 0.49082 0.51939 Eigenvalues --- 0.52483 0.53943 0.54468 0.56807 0.59230 Eigenvalues --- 0.62134 0.64091 1.26544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-4.22712077D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.94607 0.05393 Iteration 1 RMS(Cart)= 0.05645766 RMS(Int)= 0.00056806 Iteration 2 RMS(Cart)= 0.00100556 RMS(Int)= 0.00000656 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000656 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28337 -0.00089 0.00008 -0.00261 -0.00253 3.28084 R2 3.23784 0.00016 0.00012 -0.00114 -0.00102 3.23682 R3 2.55775 -0.00024 0.00015 -0.00189 -0.00175 2.55601 R4 2.53423 0.00087 -0.00028 0.00402 0.00374 2.53796 R5 2.64711 0.00064 -0.00026 0.00368 0.00343 2.65054 R6 1.84209 0.00206 -0.00013 0.00399 0.00386 1.84595 R7 2.54976 -0.00108 -0.00014 0.00021 0.00007 2.54983 R8 2.54223 0.00023 0.00026 -0.00250 -0.00224 2.53999 R9 2.72757 0.00062 -0.00029 0.00414 0.00385 2.73142 R10 2.49552 -0.00000 -0.00003 0.00029 0.00026 2.49577 R11 2.56489 0.00001 -0.00004 0.00042 0.00038 2.56527 R12 2.49594 -0.00074 -0.00036 0.00314 0.00278 2.49872 R13 2.46258 0.00112 -0.00006 0.00185 0.00179 2.46437 R14 2.60309 0.00029 -0.00005 0.00094 0.00089 2.60398 R15 2.19643 0.00008 -0.00006 0.00067 0.00061 2.19705 R16 2.04461 -0.00022 -0.00006 0.00027 0.00020 2.04481 R17 2.04324 -0.00011 0.00002 -0.00042 -0.00040 2.04283 R18 2.93428 0.00036 0.00002 0.00070 0.00071 2.93500 R19 2.06221 -0.00010 0.00009 -0.00117 -0.00108 2.06112 R20 2.06260 -0.00023 0.00005 -0.00095 -0.00090 2.06171 R21 2.95391 0.00182 0.00016 0.00282 0.00298 2.95689 R22 2.88085 -0.00102 -0.00011 -0.00106 -0.00117 2.87968 R23 2.89643 0.00007 -0.00000 0.00016 0.00016 2.89660 R24 2.83935 0.00163 0.00003 0.00307 0.00310 2.84245 R25 2.06653 0.00021 0.00008 -0.00042 -0.00034 2.06619 R26 2.06436 -0.00005 -0.00003 0.00022 0.00019 2.06455 R27 2.06515 0.00012 0.00005 -0.00030 -0.00025 2.06489 R28 2.06523 -0.00005 -0.00001 -0.00003 -0.00004 2.06520 R29 2.59108 -0.00049 -0.00002 -0.00045 -0.00048 2.59061 R30 2.04218 -0.00009 -0.00004 0.00021 0.00018 2.04235 R31 2.77552 0.00021 0.00002 0.00016 0.00018 2.77571 R32 2.70001 0.00010 0.00011 -0.00104 -0.00093 2.69908 R33 2.65007 -0.00012 -0.00012 0.00111 0.00099 2.65105 R34 2.64928 -0.00017 -0.00014 0.00128 0.00114 2.65042 R35 2.61607 0.00023 0.00001 0.00016 0.00017 2.61625 R36 2.05069 -0.00004 0.00003 -0.00045 -0.00042 2.05028 R37 2.64986 -0.00031 -0.00012 0.00080 0.00068 2.65055 R38 2.04987 -0.00007 0.00001 -0.00020 -0.00020 2.04968 R39 2.64762 -0.00018 -0.00010 0.00079 0.00069 2.64831 R40 2.61787 0.00026 0.00003 0.00007 0.00009 2.61797 R41 2.05018 -0.00010 -0.00001 -0.00011 -0.00012 2.05006 R42 2.04898 -0.00004 0.00000 -0.00009 -0.00009 2.04889 R43 2.63685 -0.00036 -0.00007 0.00023 0.00016 2.63701 R44 2.63764 -0.00008 -0.00001 0.00000 -0.00001 2.63764 R45 2.61989 -0.00023 0.00001 -0.00046 -0.00045 2.61943 R46 2.04619 0.00010 0.00001 0.00010 0.00010 2.04629 R47 2.61945 -0.00009 0.00001 -0.00024 -0.00023 2.61922 R48 2.62759 0.00020 0.00001 0.00015 0.00017 2.62775 R49 2.04893 -0.00004 -0.00001 0.00004 0.00003 2.04896 R50 2.61717 0.00005 -0.00003 0.00041 0.00038 2.61755 R51 2.04927 -0.00000 0.00001 -0.00011 -0.00010 2.04917 A1 1.56372 0.00065 -0.00004 0.00198 0.00194 1.56566 A2 1.85802 -0.00001 0.00043 -0.00468 -0.00425 1.85376 A3 1.91121 0.00090 0.00014 0.00080 0.00094 1.91215 A4 2.10695 -0.00034 -0.00036 0.00305 0.00269 2.10964 A5 2.26395 -0.00056 0.00021 -0.00366 -0.00345 2.26050 A6 1.79203 -0.00164 -0.00042 -0.00005 -0.00047 1.79155 A7 1.78849 -0.00142 -0.00028 -0.00096 -0.00123 1.78726 A8 1.95861 0.00094 0.00017 0.00098 0.00115 1.95976 A9 2.00545 0.00184 0.00048 0.00012 0.00060 2.00605 A10 2.12436 -0.00097 -0.00024 -0.00034 -0.00058 2.12378 A11 2.15335 -0.00087 -0.00025 0.00021 -0.00004 2.15331 A12 1.92758 0.00032 0.00007 0.00010 0.00017 1.92775 A13 2.14440 0.00019 0.00008 0.00012 0.00019 2.14459 A14 2.21116 -0.00050 -0.00015 -0.00027 -0.00042 2.21074 A15 1.96257 0.00092 0.00017 0.00087 0.00104 1.96361 A16 1.90512 -0.00052 0.00019 -0.00321 -0.00302 1.90210 A17 1.85753 -0.00038 -0.00034 0.00087 0.00054 1.85807 A18 1.92704 0.00016 -0.00012 0.00389 0.00376 1.93080 A19 1.91439 -0.00039 -0.00006 -0.00153 -0.00159 1.91280 A20 1.89489 0.00018 0.00015 -0.00110 -0.00095 1.89394 A21 1.91988 -0.00073 0.00014 -0.00177 -0.00163 1.91824 A22 1.91848 0.00192 0.00038 0.00783 0.00821 1.92669 A23 1.87399 -0.00075 -0.00037 -0.00200 -0.00236 1.87163 A24 1.90783 -0.00013 0.00021 -0.00082 -0.00062 1.90722 A25 1.91218 0.00118 -0.00005 0.00173 0.00168 1.91386 A26 1.93132 -0.00150 -0.00033 -0.00499 -0.00531 1.92601 A27 1.94310 -0.00055 -0.00005 0.00231 0.00221 1.94531 A28 1.91910 0.00256 0.00053 0.00963 0.01016 1.92926 A29 1.88976 -0.00083 -0.00026 -0.00440 -0.00464 1.88511 A30 1.91285 -0.00097 -0.00005 0.00122 0.00112 1.91397 A31 1.90595 0.00048 -0.00003 -0.00399 -0.00402 1.90193 A32 1.89221 -0.00071 -0.00015 -0.00514 -0.00528 1.88692 A33 1.92206 0.00004 -0.00018 0.00215 0.00197 1.92403 A34 1.92708 0.00006 0.00019 -0.00187 -0.00167 1.92541 A35 1.93065 -0.00010 -0.00005 0.00010 0.00005 1.93069 A36 1.89771 -0.00004 0.00006 -0.00072 -0.00066 1.89705 A37 1.89555 0.00003 -0.00011 0.00133 0.00123 1.89677 A38 1.88997 -0.00000 0.00008 -0.00102 -0.00094 1.88903 A39 1.98330 -0.00108 -0.00008 -0.00182 -0.00193 1.98137 A40 2.13885 -0.00060 -0.00021 0.00046 0.00022 2.13907 A41 2.16097 0.00167 0.00028 0.00121 0.00146 2.16242 A42 1.92691 0.00019 0.00005 -0.00035 -0.00030 1.92661 A43 2.10868 -0.00016 0.00008 -0.00131 -0.00122 2.10745 A44 2.24733 -0.00003 -0.00014 0.00164 0.00150 2.24883 A45 1.99215 -0.00070 -0.00011 -0.00076 -0.00088 1.99128 A46 2.08695 0.00056 0.00004 0.00106 0.00110 2.08805 A47 2.20398 0.00015 0.00006 -0.00028 -0.00021 2.20377 A48 2.11567 -0.00016 0.00008 -0.00134 -0.00126 2.11442 A49 2.09189 0.00033 0.00002 0.00062 0.00064 2.09253 A50 2.07562 -0.00017 -0.00011 0.00073 0.00062 2.07624 A51 2.10814 0.00009 0.00006 -0.00043 -0.00036 2.10777 A52 2.09830 -0.00004 -0.00013 0.00127 0.00115 2.09944 A53 2.07660 -0.00005 0.00006 -0.00082 -0.00076 2.07584 A54 2.09031 0.00003 0.00012 -0.00120 -0.00109 2.08923 A55 2.10018 -0.00002 0.00013 -0.00150 -0.00137 2.09881 A56 2.09265 -0.00000 -0.00025 0.00270 0.00245 2.09511 A57 2.09345 0.00011 0.00009 -0.00066 -0.00057 2.09287 A58 2.09583 -0.00008 0.00016 -0.00188 -0.00172 2.09411 A59 2.09391 -0.00003 -0.00025 0.00254 0.00229 2.09620 A60 2.09024 -0.00000 0.00018 -0.00198 -0.00180 2.08844 A61 2.09276 0.00000 -0.00024 0.00264 0.00240 2.09516 A62 2.10018 -0.00000 0.00006 -0.00066 -0.00060 2.09958 A63 2.10810 0.00008 -0.00001 0.00036 0.00035 2.10845 A64 2.08173 0.00010 -0.00015 0.00204 0.00189 2.08362 A65 2.09333 -0.00019 0.00016 -0.00241 -0.00225 2.09107 A66 2.10080 -0.00025 -0.00016 0.00109 0.00092 2.10173 A67 2.13991 -0.00005 0.00005 -0.00059 -0.00055 2.13936 A68 2.04232 0.00031 0.00011 -0.00034 -0.00025 2.04207 A69 2.09529 -0.00017 -0.00001 -0.00051 -0.00052 2.09477 A70 2.08575 0.00009 -0.00011 0.00154 0.00142 2.08718 A71 2.10214 0.00008 0.00012 -0.00102 -0.00090 2.10124 A72 2.07149 -0.00019 0.00011 -0.00167 -0.00156 2.06993 A73 2.07639 -0.00001 -0.00002 0.00022 0.00020 2.07660 A74 2.13531 0.00020 -0.00009 0.00145 0.00136 2.13666 A75 2.06363 -0.00011 0.00008 -0.00108 -0.00100 2.06262 A76 2.09862 0.00017 -0.00016 0.00236 0.00219 2.10081 A77 2.12094 -0.00006 0.00008 -0.00128 -0.00119 2.11975 A78 2.08211 -0.00004 -0.00001 0.00013 0.00011 2.08222 A79 2.12055 -0.00004 0.00010 -0.00130 -0.00120 2.11935 A80 2.08053 0.00008 -0.00009 0.00117 0.00109 2.08161 A81 2.08306 -0.00008 0.00009 -0.00116 -0.00108 2.08198 A82 2.05240 0.00027 -0.00001 0.00082 0.00080 2.05320 A83 2.14772 -0.00018 -0.00008 0.00037 0.00029 2.14801 A84 3.14482 -0.00034 -0.00028 -0.01018 -0.01046 3.13436 A85 3.13788 0.00031 0.00036 0.00814 0.00850 3.14638 D1 -0.00331 0.00020 0.00014 0.00781 0.00795 0.00464 D2 3.12611 -0.00017 -0.00041 -0.00560 -0.00600 3.12010 D3 0.00906 -0.00014 -0.00009 -0.00542 -0.00552 0.00355 D4 -3.10961 -0.00006 0.00012 -0.00459 -0.00448 -3.11408 D5 1.22793 0.00029 -0.00251 0.04103 0.03852 1.26645 D6 -0.87367 -0.00031 -0.00310 0.03820 0.03509 -0.83857 D7 -2.97561 0.00085 -0.00270 0.04094 0.03824 -2.93738 D8 0.00436 -0.00003 0.00005 -0.00181 -0.00177 0.00259 D9 3.10086 0.00004 0.00001 0.00193 0.00195 3.10281 D10 -0.00478 -0.00005 -0.00014 0.00091 0.00078 -0.00400 D11 -3.13749 0.00009 -0.00032 0.00641 0.00608 -3.13141 D12 -3.09597 -0.00013 -0.00008 -0.00352 -0.00359 -3.09956 D13 0.05450 0.00000 -0.00026 0.00198 0.00172 0.05622 D14 -1.58928 0.00029 -0.00046 0.01287 0.01241 -1.57687 D15 2.54914 -0.00016 -0.00055 0.00961 0.00906 2.55820 D16 0.50722 0.00010 -0.00065 0.01206 0.01142 0.51863 D17 1.49705 0.00042 -0.00051 0.01764 0.01713 1.51418 D18 -0.64772 -0.00003 -0.00061 0.01438 0.01378 -0.63394 D19 -2.68964 0.00022 -0.00070 0.01683 0.01614 -2.67351 D20 -0.00269 0.00009 0.00006 0.00220 0.00226 -0.00043 D21 3.13216 0.00001 0.00000 0.00028 0.00028 3.13244 D22 -0.00005 -0.00012 -0.00013 -0.00168 -0.00182 -0.00187 D23 -3.13477 -0.00003 -0.00008 0.00028 0.00020 -3.13457 D24 0.00288 0.00009 0.00016 0.00040 0.00056 0.00344 D25 3.13517 -0.00005 0.00035 -0.00535 -0.00499 3.13018 D26 -0.00347 -0.00020 -0.00015 -0.00790 -0.00805 -0.01152 D27 -3.13271 0.00019 0.00042 0.00571 0.00613 -3.12658 D28 0.01082 0.00009 0.00008 0.00362 0.00370 0.01452 D29 3.13801 0.00009 -0.00005 0.00472 0.00467 -3.14051 D30 0.92953 -0.00099 -0.00308 0.00348 0.00041 0.92994 D31 3.03755 0.00085 -0.00238 0.01152 0.00913 3.04668 D32 -1.12660 -0.00034 -0.00269 0.00594 0.00325 -1.12335 D33 3.06194 -0.00090 -0.00280 0.00276 -0.00003 3.06191 D34 -1.11323 0.00093 -0.00211 0.01080 0.00869 -1.10454 D35 1.00580 -0.00026 -0.00241 0.00522 0.00281 1.00861 D36 -1.13374 -0.00083 -0.00273 0.00286 0.00013 -1.13361 D37 0.97427 0.00100 -0.00204 0.01089 0.00885 0.98313 D38 3.09331 -0.00019 -0.00234 0.00531 0.00297 3.09628 D39 -1.05043 0.00032 0.00099 0.02989 0.03087 -1.01956 D40 1.07296 0.00048 0.00126 0.03954 0.04082 1.11378 D41 3.13741 0.00060 0.00122 0.03623 0.03746 -3.10831 D42 3.12389 0.00010 0.00044 0.02770 0.02813 -3.13116 D43 -1.03591 0.00026 0.00071 0.03736 0.03808 -0.99783 D44 1.02855 0.00038 0.00067 0.03405 0.03472 1.06327 D45 1.01648 -0.00033 0.00057 0.02923 0.02979 1.04627 D46 3.13987 -0.00017 0.00084 0.03889 0.03974 -3.10358 D47 -1.07886 -0.00005 0.00080 0.03558 0.03637 -1.04248 D48 -0.00490 0.00028 -0.00123 -0.02924 -0.03046 -0.03536 D49 -3.12720 0.00007 -0.00108 -0.04003 -0.04110 3.11488 D50 2.07968 -0.00037 -0.00129 -0.03157 -0.03286 2.04682 D51 -1.04262 -0.00058 -0.00114 -0.04235 -0.04350 -1.08612 D52 -2.09869 -0.00072 -0.00127 -0.03463 -0.03591 -2.13460 D53 1.06220 -0.00093 -0.00112 -0.04542 -0.04655 1.01565 D54 0.99963 0.00109 -0.00006 0.01110 0.01103 1.01067 D55 3.09554 0.00110 0.00002 0.01040 0.01041 3.10595 D56 -1.09586 0.00108 0.00022 0.00798 0.00819 -1.08767 D57 -1.12739 -0.00112 -0.00067 -0.00341 -0.00407 -1.13146 D58 0.96852 -0.00111 -0.00059 -0.00411 -0.00469 0.96382 D59 3.06030 -0.00113 -0.00039 -0.00653 -0.00691 3.05339 D60 3.08538 0.00003 -0.00044 0.00450 0.00406 3.08944 D61 -1.10191 0.00004 -0.00035 0.00380 0.00344 -1.09847 D62 0.98988 0.00002 -0.00016 0.00138 0.00122 0.99110 D63 2.37996 -0.00002 -0.00122 0.00672 0.00549 2.38544 D64 -0.77506 -0.00045 -0.00184 -0.00809 -0.00994 -0.78501 D65 -1.76189 0.00033 -0.00097 0.01673 0.01577 -1.74613 D66 1.36627 -0.00009 -0.00159 0.00192 0.00033 1.36661 D67 0.31702 -0.00007 -0.00112 0.00956 0.00844 0.32546 D68 -2.83800 -0.00050 -0.00174 -0.00525 -0.00699 -2.84499 D69 -0.01309 0.00007 0.00003 0.00231 0.00234 -0.01075 D70 -3.13914 0.00007 0.00017 0.00111 0.00128 -3.13786 D71 3.10325 -0.00002 -0.00020 0.00135 0.00114 3.10440 D72 -0.02280 -0.00002 -0.00006 0.00014 0.00008 -0.02271 D73 2.86460 -0.00001 -0.00006 0.00001 -0.00006 2.86454 D74 -0.27883 -0.00001 -0.00016 0.00090 0.00074 -0.27809 D75 -0.29330 -0.00002 -0.00021 0.00125 0.00104 -0.29226 D76 2.84646 -0.00002 -0.00031 0.00214 0.00184 2.84829 D77 3.12788 0.00003 -0.00013 0.00222 0.00208 3.12997 D78 -0.03291 0.00002 -0.00030 0.00389 0.00359 -0.02932 D79 -0.01189 0.00003 -0.00004 0.00133 0.00129 -0.01060 D80 3.11050 0.00002 -0.00021 0.00301 0.00280 3.11330 D81 -3.13121 -0.00002 0.00015 -0.00226 -0.00211 -3.13332 D82 0.00247 -0.00004 0.00021 -0.00357 -0.00337 -0.00089 D83 0.00859 -0.00003 0.00005 -0.00139 -0.00133 0.00726 D84 -3.14092 -0.00005 0.00012 -0.00270 -0.00258 3.13968 D85 0.00674 -0.00001 -0.00002 0.00004 0.00001 0.00675 D86 3.13887 -0.00002 -0.00007 0.00030 0.00023 3.13909 D87 -3.11589 -0.00000 0.00015 -0.00164 -0.00149 -3.11738 D88 0.01624 -0.00001 0.00010 -0.00138 -0.00128 0.01496 D89 3.14045 -0.00003 0.00006 -0.00161 -0.00156 3.13889 D90 0.00184 -0.00002 0.00007 -0.00137 -0.00130 0.00053 D91 0.00828 -0.00002 0.00011 -0.00185 -0.00175 0.00653 D92 -3.13033 -0.00001 0.00011 -0.00161 -0.00150 -3.13183 D93 3.13949 0.00004 -0.00004 0.00156 0.00152 3.14101 D94 0.00164 0.00003 -0.00012 0.00224 0.00211 0.00375 D95 -0.00509 0.00002 -0.00005 0.00131 0.00126 -0.00382 D96 3.14025 0.00002 -0.00013 0.00199 0.00186 -3.14108 D97 -0.00020 -0.00000 -0.00001 0.00007 0.00006 -0.00014 D98 -3.13383 0.00002 -0.00007 0.00138 0.00130 -3.13253 D99 3.13763 0.00000 0.00007 -0.00060 -0.00053 3.13710 D100 0.00401 0.00003 0.00001 0.00070 0.00071 0.00472 D101 -3.12476 -0.00003 0.00013 -0.00368 -0.00356 -3.12831 D102 0.01550 -0.00010 -0.00022 -0.00237 -0.00259 0.01291 D103 -0.00141 0.00017 -0.00001 0.00651 0.00650 0.00509 D104 3.13885 0.00009 -0.00036 0.00783 0.00747 -3.13687 D105 -0.01263 -0.00020 -0.00022 -0.00173 -0.00195 -0.01457 D106 3.12331 0.00007 -0.00013 0.00496 0.00482 3.12813 D107 -3.13554 -0.00040 -0.00007 -0.01219 -0.01226 3.13539 D108 0.00040 -0.00013 0.00002 -0.00551 -0.00549 -0.00509 D109 -3.14120 -0.00007 0.00005 -0.00294 -0.00289 3.13910 D110 0.00139 -0.00009 -0.00000 -0.00324 -0.00325 -0.00185 D111 0.00175 0.00001 0.00040 -0.00427 -0.00387 -0.00212 D112 -3.13885 -0.00002 0.00035 -0.00458 -0.00422 3.14011 D113 -3.14088 -0.00006 -0.00004 -0.00177 -0.00181 3.14049 D114 -0.00020 0.00002 -0.00008 0.00140 0.00132 0.00112 D115 -0.00029 -0.00004 0.00001 -0.00146 -0.00146 -0.00174 D116 3.14039 0.00004 -0.00004 0.00171 0.00168 -3.14111 D117 -0.00073 0.00008 0.00000 0.00258 0.00259 0.00186 D118 3.14156 0.00013 0.00003 0.00394 0.00397 -3.13766 D119 -3.14139 -0.00000 0.00004 -0.00064 -0.00059 3.14120 D120 0.00089 0.00005 0.00007 0.00072 0.00079 0.00168 D121 3.13671 0.00027 0.00007 0.00753 0.00760 -3.13888 D122 0.00067 0.00001 -0.00002 0.00096 0.00094 0.00162 D123 -0.00556 0.00022 0.00005 0.00620 0.00625 0.00069 D124 3.14159 -0.00004 -0.00004 -0.00037 -0.00041 3.14118 Item Value Threshold Converged? Maximum Force 0.002564 0.000002 NO RMS Force 0.000534 0.000001 NO Maximum Displacement 0.252768 0.000006 NO RMS Displacement 0.056286 0.000004 NO Predicted change in Energy=-2.174808D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.970615 7.923022 6.649706 2 9 0 -2.030620 10.774164 2.843398 3 9 0 2.345374 9.496319 -0.085204 4 8 0 1.099145 8.383097 4.409608 5 7 0 1.155174 11.142427 5.099980 6 7 0 2.175413 10.850075 5.933220 7 7 0 2.745105 12.547801 4.557695 8 7 0 -0.482320 7.372478 6.483867 9 7 0 3.736010 4.304669 12.048669 10 6 0 3.102858 11.717476 5.570280 11 6 0 1.512742 12.151864 4.287699 12 6 0 -0.070415 10.376806 5.130916 13 6 0 -0.038728 9.164475 4.160621 14 6 0 -1.337482 8.313599 4.354527 15 6 0 -1.351129 7.092219 3.428482 16 6 0 -1.466390 7.865853 5.784701 17 6 0 -2.197578 7.247820 8.020973 18 6 0 -0.870640 7.024044 7.759248 19 6 0 2.960391 4.770171 11.318312 20 6 0 0.113619 6.451962 8.687390 21 6 0 -0.139009 6.390881 10.065981 22 6 0 0.788534 5.837532 10.932117 23 6 0 1.998900 5.338976 10.428363 24 6 0 2.267435 5.401753 9.054341 25 6 0 1.329768 5.954219 8.197131 26 6 0 0.060022 9.660792 2.723241 27 6 0 1.172307 9.345580 1.941742 28 6 0 1.260936 9.814571 0.640362 29 6 0 0.273602 10.598193 0.064002 30 6 0 -0.842582 10.916550 0.829771 31 6 0 -0.929000 10.447013 2.130041 32 1 0 4.067388 11.756114 6.059221 33 1 0 0.851316 12.565184 3.539174 34 1 0 0.933766 7.921988 5.254734 35 1 0 -2.195856 8.948351 4.118379 36 1 0 -2.756205 7.035230 8.921417 37 1 0 -1.061271 6.793363 10.471666 38 1 0 0.585602 5.796678 11.996822 39 1 0 3.203700 5.015420 8.665699 40 1 0 1.531397 5.996357 7.132654 41 1 0 1.962807 8.734214 2.358764 42 1 0 0.377053 10.946758 -0.957477 43 1 0 -1.647987 11.522981 0.430485 44 1 0 -0.906633 11.036093 4.894898 45 1 0 -0.187515 10.022086 6.155981 46 1 0 -0.472006 6.469767 3.610918 47 1 0 -2.247455 6.492575 3.604563 48 1 0 -1.348287 7.403451 2.380886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.847740 0.000000 3 F 8.723189 5.418387 0.000000 4 O 4.668260 4.238590 4.795382 0.000000 5 N 5.457871 3.921360 5.568876 2.844935 0.000000 6 N 5.963439 5.219528 6.171140 3.092851 1.349313 7 N 7.644250 5.375142 5.570263 4.480611 2.190213 8 N 2.553862 5.217443 7.460513 2.797308 4.336940 9 N 9.339170 12.642998 13.270945 9.052175 10.084638 10 C 7.242246 5.888830 6.123056 4.059571 2.084548 11 C 6.600202 4.066875 5.183384 3.793353 1.344105 12 C 4.091325 3.038590 5.815428 2.421369 1.445407 13 C 4.041375 2.879897 4.880686 1.402605 2.494011 14 C 2.843856 2.969567 5.888418 2.438241 3.843345 15 C 3.699899 3.789557 5.638246 2.938165 5.047736 16 C 1.736144 4.174672 7.186359 2.956415 4.251750 17 C 1.712851 6.266598 9.560558 5.019880 5.911101 18 C 2.539515 6.290829 8.831213 4.116693 5.304405 19 C 8.180047 11.523119 12.359405 8.015463 9.084718 20 C 3.978526 7.578352 9.550249 4.795827 5.996233 21 C 4.694293 8.657775 10.902406 6.123439 6.993802 22 C 6.067909 9.886624 11.712892 7.008530 7.892411 23 C 6.756598 10.164152 11.310997 6.804531 7.923609 24 C 6.290964 9.268866 10.015130 5.641529 7.058996 25 C 4.976344 7.948995 9.065043 4.505326 6.044860 26 C 5.255638 2.371670 3.624534 2.357141 3.007240 27 C 6.430583 3.621129 2.346768 2.649923 3.633651 28 C 7.589215 4.075356 1.343033 4.035159 4.654307 29 C 7.813640 3.614616 2.351304 4.946965 5.141443 30 C 6.881960 2.342307 3.607950 4.796240 4.719824 31 C 5.564719 1.352580 4.066037 3.683687 3.694309 32 H 8.035842 6.963580 6.769487 4.786328 3.126939 33 H 6.769951 3.463728 4.978580 4.278893 2.133702 34 H 4.146100 4.768336 5.743352 0.976836 3.231749 35 H 2.838868 2.233041 6.212338 3.355794 4.123944 36 H 2.448431 7.172754 10.639656 6.085793 6.838956 37 H 4.419174 8.658919 11.417474 6.628966 7.258236 38 H 6.764589 10.742679 12.757723 8.032379 8.744591 39 H 7.116217 9.719075 9.868814 5.821057 7.379094 40 H 4.920710 7.342555 8.062863 3.646690 5.545750 41 H 6.588540 4.510401 2.588463 2.252811 3.737114 42 H 8.844156 4.502592 2.595944 5.991610 6.110364 43 H 7.306693 2.555247 4.507796 5.765330 5.459553 44 H 4.126813 2.353848 6.143929 3.361107 2.074709 45 H 3.520722 3.864694 6.756060 2.718750 2.042820 46 H 4.193951 4.641787 5.546077 2.601394 5.167086 47 H 3.441226 4.354124 6.612937 3.927073 5.952754 48 H 4.596164 3.470043 4.909667 3.326461 5.257445 6 7 8 9 10 6 N 0.000000 7 N 2.258072 0.000000 8 N 4.411399 6.396122 0.000000 9 N 9.092664 11.182389 7.627109 0.000000 10 C 1.320706 1.357481 5.706764 9.865096 0.000000 11 C 2.200347 1.322265 5.625474 11.258510 2.088583 12 C 2.431341 3.601244 3.320561 9.960674 3.472766 13 C 3.299360 4.399351 2.967406 10.004382 4.286551 14 C 4.611552 5.885343 2.480141 10.050456 5.725475 15 C 5.729894 6.915029 3.188848 10.390238 6.768922 16 C 4.710665 6.415830 1.304087 8.887311 5.979884 17 C 6.038047 8.032074 2.306587 7.751899 7.353799 18 C 5.220281 7.337265 1.377968 6.856775 6.527525 19 C 8.159696 10.307464 6.480441 1.162626 9.018050 20 C 5.583892 7.819102 2.461302 5.388022 6.810108 21 C 6.505434 8.750257 3.730005 4.826915 7.687239 22 C 7.213737 9.459870 4.874224 3.504850 8.287288 23 C 7.114049 9.326775 5.084352 2.590894 8.093514 24 C 6.279656 8.456595 4.248793 3.510885 7.261196 25 C 5.459837 7.663158 2.868867 4.831704 6.577182 26 C 4.024082 4.348530 4.435406 11.365058 4.646981 27 C 4.381965 4.423926 5.221286 11.581595 4.745441 28 C 5.470180 5.001879 6.568813 12.908698 5.596232 29 C 6.174791 5.486581 7.224356 13.972435 6.290992 30 C 5.929410 5.424933 6.682741 13.803773 6.219358 31 C 4.925851 4.879125 5.348653 12.564629 5.450248 32 H 2.101512 2.151693 6.332174 9.565946 1.082069 33 H 3.228976 2.150378 6.116698 12.205289 3.148562 34 H 3.252034 5.016469 1.953978 8.191161 4.382952 35 H 5.100803 6.128796 3.318903 10.938022 6.152434 36 H 6.913987 8.927201 3.350513 7.706136 8.214753 37 H 6.894239 9.087195 4.071007 5.629782 8.100028 38 H 8.051808 10.275298 5.832348 3.486237 9.093563 39 H 6.524341 8.592018 4.889055 3.497571 7.383045 40 H 5.041030 7.143173 2.523825 5.647064 6.135284 41 H 4.159183 4.471099 4.984922 10.800897 4.529173 42 H 7.122159 6.211935 8.299856 14.985319 7.115872 43 H 6.734336 6.114194 7.431614 14.699444 7.001846 44 H 3.257564 3.966631 4.015836 10.864743 4.122675 45 H 2.513686 4.187364 2.686046 9.099818 3.747526 46 H 5.620411 6.941807 3.011450 9.674229 6.645089 47 H 6.631155 7.905687 3.490032 10.577888 7.732367 48 H 6.075751 6.925221 4.193485 11.354231 6.971064 11 12 13 14 15 11 C 0.000000 12 C 2.523536 0.000000 13 C 3.368635 1.553133 0.000000 14 C 4.781268 2.542648 1.564721 0.000000 15 C 5.877075 3.914973 2.559818 1.532812 0.000000 16 C 5.430113 2.946364 2.522354 1.504158 2.482652 17 C 7.193988 4.761072 4.820427 3.913883 4.672436 18 C 6.635262 4.334686 4.268915 3.670561 4.357872 19 C 10.296339 8.882793 8.918360 8.917505 9.286039 20 C 7.335101 5.299696 5.279448 4.934074 5.496501 21 C 8.325007 6.344066 6.525040 6.144420 6.783621 22 C 9.194757 7.415978 7.589866 7.342721 7.902970 23 C 9.184745 7.597680 7.620430 7.541307 7.955809 24 C 8.297857 6.753514 6.589761 6.600191 6.899418 25 C 7.329934 5.560707 5.335910 5.238941 5.587689 26 C 3.280757 2.515271 1.523858 2.535555 3.014345 27 C 3.673505 3.574718 2.534330 3.631192 3.695370 28 C 4.339286 4.717380 3.808408 4.774904 4.691236 29 C 4.667866 5.083402 4.351481 5.120895 5.123605 30 C 4.362432 4.403114 3.848443 4.409556 4.651604 31 C 3.677513 3.122074 2.561395 3.109124 3.621986 32 H 3.133868 4.459334 5.213584 6.630951 7.617941 33 H 1.081021 2.858711 3.569762 4.850940 5.900539 34 H 4.377467 2.655154 1.920052 2.474329 3.040470 35 H 4.903556 2.753763 2.168339 1.093380 2.152846 36 H 8.116353 5.722542 5.880776 4.950099 5.670081 37 H 8.577909 6.507417 6.818874 6.309263 7.055478 38 H 10.033871 8.279408 8.552069 8.272716 8.879516 39 H 8.541374 7.208258 6.929915 7.077184 7.244861 40 H 6.781178 5.075538 4.619008 4.617149 4.819830 41 H 3.950149 3.810108 2.727261 3.879677 3.850015 42 H 5.500358 6.131362 5.435471 6.171754 6.089394 43 H 5.026310 5.088860 4.697466 5.078844 5.357962 44 H 2.732583 1.090699 2.189835 2.808844 4.231086 45 H 3.304134 1.091008 2.176947 2.736164 4.168618 46 H 6.056689 4.211486 2.784125 2.168345 1.092514 47 H 6.828858 4.707070 3.510944 2.169476 1.092693 48 H 5.862494 4.246935 2.825527 2.173418 1.092855 16 17 18 19 20 16 C 0.000000 17 C 2.432594 0.000000 18 C 2.227643 1.370890 0.000000 19 C 7.733077 6.604228 5.694179 0.000000 20 C 3.594595 2.533600 1.468840 4.225433 0.000000 21 C 4.718775 3.025576 2.501439 3.715011 1.402878 22 C 5.974501 4.402333 3.771971 2.450585 2.423187 23 C 6.321150 5.200927 4.265899 1.428290 2.797143 24 C 5.541099 4.940865 3.762527 2.450439 2.424152 25 C 4.158444 3.761197 2.485572 3.715194 1.402541 26 C 3.863195 6.243809 5.760203 10.305608 6.772779 27 C 4.890874 7.260425 6.588364 10.585446 7.416038 28 C 6.140035 8.545346 7.937833 11.931166 8.796484 29 C 6.574165 8.980262 8.561579 12.955468 9.569725 30 C 5.852112 8.185901 7.947958 12.737741 9.087851 31 C 4.506408 6.822551 6.588482 11.479469 7.748956 32 H 6.769947 7.963855 7.047460 8.814016 7.118539 33 H 5.700690 7.593197 7.174844 11.212734 8.026195 34 H 2.458610 4.232245 3.214775 7.127983 3.823185 35 H 2.116732 4.257000 4.326093 9.791992 5.695744 36 H 3.491782 1.080767 2.214975 6.599626 2.937832 37 H 4.825142 2.739273 2.728876 4.580816 2.163461 38 H 6.861676 5.065499 4.645870 2.674643 3.406539 39 H 6.183434 5.879888 4.632113 2.675014 3.407745 40 H 3.781364 4.032434 2.686735 4.589694 2.152876 41 H 4.924478 7.181837 6.333903 9.847959 6.977082 42 H 7.638536 10.046066 9.639799 13.982806 10.644062 43 H 6.486539 8.728950 8.634551 13.615519 9.848602 44 H 3.339985 5.078375 4.929739 9.771177 6.036403 45 H 2.534307 3.900654 3.467763 8.008844 4.386856 46 H 2.768246 4.799120 4.204138 8.606620 5.110171 47 H 2.692389 4.480799 4.409023 9.465213 5.604592 48 H 3.437110 5.705795 5.412844 10.265303 6.543278 21 22 23 24 25 21 C 0.000000 22 C 1.384457 0.000000 23 C 2.410079 1.402608 0.000000 24 C 2.791552 2.429628 1.401424 0.000000 25 C 2.416730 2.790466 2.409286 1.385368 0.000000 26 C 8.040383 9.084805 9.044681 7.943230 6.731598 27 C 8.743744 9.658184 9.421193 8.206225 7.117304 28 C 10.125403 11.043560 10.787980 9.554111 8.485977 29 C 10.858697 11.876235 11.749723 10.573767 9.424954 30 C 10.309426 11.424288 11.459333 10.379245 9.144497 31 C 8.947371 10.083342 10.174812 9.144275 7.880153 32 H 7.907820 8.338201 8.034158 7.251791 6.762189 33 H 9.038914 9.996041 10.049674 9.150803 8.101255 34 H 5.161709 6.049688 5.879873 4.750502 3.561830 35 H 6.793029 8.062928 8.392822 7.540758 6.166934 36 H 2.928298 4.247655 5.268699 5.284210 4.288164 37 H 1.084960 2.132465 3.388475 3.876296 3.405105 38 H 2.146226 1.084642 2.160316 3.412144 3.875081 39 H 3.876388 3.412557 2.159448 1.084845 2.147678 40 H 3.398576 3.874660 3.392995 2.142005 1.084224 41 H 8.325265 9.125352 8.754849 7.485241 6.497356 42 H 11.938969 12.947431 12.795116 11.599876 10.470911 43 H 11.020810 12.187914 12.308504 11.277005 10.009941 44 H 6.993378 8.145345 8.456861 7.689048 6.460006 45 H 5.336300 6.424534 6.705608 5.981199 4.797498 46 H 6.464129 7.455779 7.339049 6.186764 4.954345 47 H 6.797486 7.958603 8.119518 7.160601 5.846198 48 H 7.845275 8.952188 8.956987 7.849537 6.565132 26 27 28 29 30 26 C 0.000000 27 C 1.395448 0.000000 28 C 2.409196 1.386144 0.000000 29 C 2.827700 2.429530 1.386031 0.000000 30 C 2.444760 2.786432 2.382230 1.390547 0.000000 31 C 1.395778 2.379937 2.723040 2.395334 1.385148 32 H 5.619441 5.580842 6.403889 7.188619 7.222176 33 H 3.118876 3.608417 4.017060 4.034802 3.595574 34 H 3.193012 3.613783 4.998133 5.877209 5.630551 35 H 2.746446 4.029895 4.979593 5.025750 4.064492 36 H 7.296717 8.335873 9.614469 10.016397 9.176127 37 H 8.337718 9.179449 10.543949 11.161455 10.488786 38 H 10.060165 10.679118 12.065186 12.866394 12.367531 39 H 8.171597 8.251573 9.550509 10.664990 10.611197 40 H 5.919117 6.188037 7.536694 8.527882 8.340887 41 H 2.147552 1.082851 2.147719 3.404961 3.869188 42 H 3.911765 3.406123 2.148532 1.084260 2.163950 43 H 3.412005 3.870275 3.380022 2.163804 1.084373 44 H 2.746265 3.987600 4.928645 4.992220 4.067388 45 H 3.460566 4.479575 5.706411 6.136509 5.440376 46 H 3.354648 3.709476 4.797395 5.493672 5.257944 47 H 4.017310 4.753881 5.668417 5.978913 5.407836 48 H 2.682559 3.212180 3.956130 4.266713 3.873442 31 32 33 34 35 31 C 0.000000 32 H 6.489691 0.000000 33 H 3.105129 4.165135 0.000000 34 H 4.428245 5.016703 4.950678 0.000000 35 H 2.793635 7.132925 4.764684 3.484144 0.000000 36 H 7.816759 8.777262 8.518399 5.277006 5.200307 37 H 9.107654 8.390573 9.221245 5.698276 6.804081 38 H 11.012403 9.104550 10.835825 7.077706 8.929693 39 H 9.449669 7.278505 9.424113 5.023487 8.080920 40 H 7.133584 6.384223 7.518317 2.755322 5.629612 41 H 3.368760 5.220586 4.159941 3.178879 4.520683 42 H 3.389438 7.969171 4.802510 6.931864 6.031402 43 H 2.136151 8.025119 4.122699 6.550265 4.530943 44 H 2.827003 5.158970 2.695643 3.635135 2.573663 45 H 4.115648 4.595695 3.793968 2.545572 3.055841 46 H 4.268527 7.385509 6.237823 2.605239 3.061462 47 H 4.421552 8.579477 6.817862 3.858297 2.509483 48 H 3.082530 7.861638 5.729168 3.706163 2.474665 36 37 38 39 40 36 H 0.000000 37 H 2.309670 0.000000 38 H 4.707420 2.455947 0.000000 39 H 6.298055 4.961106 4.308269 0.000000 40 H 4.760511 4.301877 4.959288 2.471652 0.000000 41 H 8.259783 8.873056 10.169463 7.426081 5.520145 42 H 11.077450 12.245194 13.942048 11.652306 9.554539 43 H 9.667677 11.114803 13.098077 11.563130 9.250466 44 H 5.969980 7.008924 8.950730 8.207453 6.029136 45 H 4.813222 5.460150 7.250325 6.547193 4.484980 46 H 5.808503 6.893607 8.479091 6.416912 4.079261 47 H 5.368634 6.975286 8.884847 7.583678 5.193590 48 H 6.700475 8.118824 9.939209 8.119246 5.731648 41 42 43 44 45 41 H 0.000000 42 H 4.290388 0.000000 43 H 4.953111 2.521757 0.000000 44 H 4.468143 5.992172 4.551664 0.000000 45 H 4.549874 7.195488 6.096472 1.770783 0.000000 46 H 3.553016 6.452487 6.085479 4.763280 4.379185 47 H 4.929834 6.894926 5.978221 4.909819 4.817732 48 H 3.568579 5.164929 4.567758 4.439752 4.738775 46 47 48 46 H 0.000000 47 H 1.775606 0.000000 48 H 1.775559 1.770759 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329790 0.0726212 0.0652338 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.2856168085 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= 0.019712 0.004353 -0.005318 Rot= 1.000000 -0.000052 0.000497 -0.000364 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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2924. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 2394 2215. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2924. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3096 757. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1793.74842520 A.U. after 10 cycles NFock= 10 Conv=0.85D-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 -0.000106605 0.000569551 -0.000211339 2 9 -0.000034589 0.001032980 0.000163217 3 9 -0.000530841 0.000116838 0.000268375 4 8 -0.000901961 -0.000810206 0.001448222 5 7 0.001056878 -0.000359232 0.001087657 6 7 -0.000365165 -0.001392445 0.000891172 7 7 -0.000547194 0.000534962 -0.000715520 8 7 0.000094064 -0.000002039 -0.000928597 9 7 -0.000183562 0.000330896 -0.000585613 10 6 -0.002404240 0.000167114 -0.001268865 11 6 0.001539770 0.000757830 0.000442443 12 6 0.001275025 0.000082761 -0.000362478 13 6 -0.000907717 -0.000017955 0.000049354 14 6 0.000199658 0.000025520 0.000555420 15 6 0.000137174 0.000025563 0.000174150 16 6 -0.000095780 -0.000734578 0.000122644 17 6 -0.000056254 -0.000128673 -0.000200189 18 6 0.000619465 -0.000136612 -0.000215179 19 6 0.000279496 -0.000618449 0.001181027 20 6 0.000359138 -0.000083620 0.000035419 21 6 0.000342740 -0.000204117 -0.000676506 22 6 0.000465199 -0.000126613 -0.000557068 23 6 0.000110718 0.000123948 -0.000215048 24 6 -0.000616525 0.000166392 0.000547469 25 6 -0.000668100 0.000230302 0.000194095 26 6 -0.000265438 -0.000922678 -0.000421276 27 6 -0.000006252 0.000111882 0.000309868 28 6 0.000375519 0.000045574 -0.000173535 29 6 0.000247526 -0.000157542 -0.000102808 30 6 0.000008958 -0.000070998 0.000178160 31 6 0.000062943 -0.000004028 -0.000134610 32 1 -0.000251330 -0.000049797 -0.000130219 33 1 0.000217502 0.000120955 -0.000277791 34 1 0.000453182 0.001047301 -0.000113269 35 1 0.000206302 -0.000117486 0.000132150 36 1 0.000081131 -0.000012739 -0.000131170 37 1 -0.000091371 0.000117760 -0.000082523 38 1 0.000259263 -0.000097559 0.000017456 39 1 -0.000016701 0.000018803 0.000236299 40 1 -0.000154341 0.000134891 0.000003553 41 1 0.000023087 0.000016724 0.000061509 42 1 0.000061888 -0.000032961 0.000086873 43 1 -0.000061889 -0.000003376 0.000054239 44 1 -0.000372978 0.000392349 -0.000598241 45 1 0.000224402 0.000019099 0.000020112 46 1 -0.000109351 -0.000008846 -0.000168486 47 1 -0.000136999 -0.000154835 -0.000007399 48 1 0.000184158 0.000057389 0.000016843 ------------------------------------------------------------------- Cartesian Forces: Max 0.002404240 RMS 0.000503284 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002187179 RMS 0.000476665 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= 6.90D-05 DEPred=-2.17D-04 R=-3.17D-01 Trust test=-3.17D-01 RLast= 1.69D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Eigenvalues --- 0.00209 0.00302 0.00333 0.00601 0.00790 Eigenvalues --- 0.01080 0.01177 0.01269 0.01462 0.01552 Eigenvalues --- 0.01696 0.01719 0.01721 0.01802 0.01824 Eigenvalues --- 0.02016 0.02074 0.02081 0.02141 0.02148 Eigenvalues --- 0.02179 0.02182 0.02183 0.02188 0.02209 Eigenvalues --- 0.02213 0.02219 0.02236 0.02242 0.02252 Eigenvalues --- 0.02263 0.02268 0.02278 0.02354 0.02465 Eigenvalues --- 0.02494 0.02532 0.02563 0.04198 0.04460 Eigenvalues --- 0.04825 0.05385 0.05454 0.05564 0.05630 Eigenvalues --- 0.05841 0.06586 0.07234 0.09547 0.12589 Eigenvalues --- 0.14898 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 0.16469 Eigenvalues --- 0.17458 0.17662 0.19480 0.21947 0.22088 Eigenvalues --- 0.22310 0.22677 0.23312 0.23514 0.23687 Eigenvalues --- 0.23729 0.24378 0.24625 0.24866 0.24991 Eigenvalues --- 0.24997 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.26027 0.27334 0.28230 0.29163 0.29325 Eigenvalues --- 0.30564 0.31554 0.33460 0.34061 0.34429 Eigenvalues --- 0.34486 0.34525 0.34565 0.34698 0.35117 Eigenvalues --- 0.35330 0.35419 0.35430 0.35454 0.35483 Eigenvalues --- 0.35505 0.35659 0.35827 0.35853 0.35935 Eigenvalues --- 0.36117 0.38685 0.41053 0.41702 0.42462 Eigenvalues --- 0.42953 0.43123 0.44614 0.45510 0.46022 Eigenvalues --- 0.46742 0.46774 0.47005 0.47030 0.47619 Eigenvalues --- 0.47810 0.48137 0.48319 0.49197 0.51862 Eigenvalues --- 0.52320 0.53913 0.54448 0.56535 0.59541 Eigenvalues --- 0.62594 0.64174 1.26544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-4.74533477D-04. EnCoef did 3 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.37327 0.34123 0.28549 Iteration 1 RMS(Cart)= 0.10011987 RMS(Int)= 0.00092355 Iteration 2 RMS(Cart)= 0.00282683 RMS(Int)= 0.00000401 Iteration 3 RMS(Cart)= 0.00000107 RMS(Int)= 0.00000399 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000399 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28084 -0.00040 0.00199 -0.00467 -0.00267 3.27817 R2 3.23682 0.00034 0.00129 -0.00197 -0.00068 3.23614 R3 2.55601 0.00036 0.00188 -0.00335 -0.00148 2.55453 R4 2.53796 -0.00060 -0.00383 0.00705 0.00323 2.54119 R5 2.65054 -0.00026 -0.00351 0.00661 0.00311 2.65365 R6 1.84595 -0.00067 -0.00310 0.00596 0.00286 1.84881 R7 2.54983 -0.00128 -0.00078 0.00033 -0.00045 2.54938 R8 2.53999 0.00099 0.00278 -0.00446 -0.00168 2.53831 R9 2.73142 -0.00076 -0.00394 0.00694 0.00300 2.73442 R10 2.49577 -0.00007 -0.00031 0.00053 0.00022 2.49599 R11 2.56527 -0.00013 -0.00044 0.00070 0.00026 2.56552 R12 2.49872 -0.00202 -0.00366 0.00549 0.00183 2.50054 R13 2.46437 -0.00048 -0.00145 0.00271 0.00126 2.46563 R14 2.60398 -0.00051 -0.00082 0.00123 0.00041 2.60440 R15 2.19705 -0.00062 -0.00069 0.00112 0.00043 2.19748 R16 2.04481 -0.00028 -0.00046 0.00047 0.00001 2.04482 R17 2.04283 0.00011 0.00036 -0.00061 -0.00025 2.04258 R18 2.93500 -0.00036 -0.00036 0.00038 0.00001 2.93501 R19 2.06112 0.00065 0.00117 -0.00152 -0.00035 2.06077 R20 2.06171 -0.00001 0.00081 -0.00165 -0.00083 2.06087 R21 2.95689 -0.00067 -0.00101 0.00198 0.00097 2.95786 R22 2.87968 -0.00024 0.00015 -0.00110 -0.00095 2.87873 R23 2.89660 0.00005 -0.00010 0.00030 0.00020 2.89680 R24 2.84245 -0.00131 -0.00179 0.00258 0.00079 2.84324 R25 2.06619 -0.00026 0.00062 -0.00137 -0.00075 2.06544 R26 2.06455 -0.00011 -0.00028 0.00038 0.00010 2.06465 R27 2.06489 0.00020 0.00042 -0.00052 -0.00010 2.06479 R28 2.06520 0.00000 -0.00001 -0.00000 -0.00001 2.06518 R29 2.59061 0.00039 0.00017 -0.00018 -0.00001 2.59060 R30 2.04235 -0.00015 -0.00030 0.00037 0.00007 2.04242 R31 2.77571 0.00012 -0.00001 0.00023 0.00022 2.77593 R32 2.69908 0.00055 0.00117 -0.00166 -0.00049 2.69859 R33 2.65105 -0.00059 -0.00125 0.00182 0.00057 2.65162 R34 2.65042 -0.00091 -0.00146 0.00193 0.00048 2.65089 R35 2.61625 0.00030 -0.00003 0.00037 0.00034 2.61658 R36 2.05028 0.00009 0.00044 -0.00076 -0.00031 2.04996 R37 2.65055 -0.00079 -0.00105 0.00120 0.00016 2.65070 R38 2.04968 -0.00003 0.00015 -0.00035 -0.00020 2.04948 R39 2.64831 -0.00051 -0.00095 0.00130 0.00035 2.64866 R40 2.61797 0.00036 0.00009 0.00021 0.00030 2.61826 R41 2.05006 -0.00011 0.00003 -0.00022 -0.00019 2.04987 R42 2.04889 -0.00003 0.00006 -0.00017 -0.00010 2.04878 R43 2.63701 -0.00029 -0.00048 0.00054 0.00006 2.63708 R44 2.63764 0.00042 -0.00006 0.00045 0.00039 2.63803 R45 2.61943 -0.00019 0.00034 -0.00090 -0.00056 2.61888 R46 2.04629 0.00003 -0.00002 0.00012 0.00009 2.04639 R47 2.61922 -0.00029 0.00021 -0.00067 -0.00046 2.61876 R48 2.62775 0.00016 -0.00003 0.00025 0.00022 2.62797 R49 2.04896 -0.00009 -0.00008 0.00004 -0.00004 2.04891 R50 2.61755 -0.00013 -0.00039 0.00068 0.00028 2.61783 R51 2.04917 0.00002 0.00011 -0.00019 -0.00008 2.04909 A1 1.56566 -0.00074 -0.00141 0.00193 0.00053 1.56619 A2 1.85376 -0.00009 0.00494 -0.00955 -0.00461 1.84915 A3 1.91215 0.00083 0.00017 0.00157 0.00174 1.91389 A4 2.10964 -0.00046 -0.00358 0.00583 0.00225 2.11189 A5 2.26050 -0.00037 0.00329 -0.00712 -0.00383 2.25667 A6 1.79155 -0.00184 -0.00194 -0.00022 -0.00216 1.78939 A7 1.78726 -0.00112 -0.00069 -0.00161 -0.00229 1.78497 A8 1.95976 -0.00017 0.00019 -0.00010 0.00010 1.95986 A9 2.00605 0.00190 0.00218 0.00022 0.00240 2.00845 A10 2.12378 -0.00098 -0.00089 -0.00060 -0.00150 2.12229 A11 2.15331 -0.00092 -0.00128 0.00037 -0.00091 2.15240 A12 1.92775 0.00024 0.00028 0.00003 0.00031 1.92806 A13 2.14459 0.00020 0.00030 0.00022 0.00052 2.14512 A14 2.21074 -0.00043 -0.00053 -0.00037 -0.00090 2.20984 A15 1.96361 0.00074 0.00027 0.00124 0.00151 1.96513 A16 1.90210 -0.00025 0.00290 -0.00665 -0.00375 1.89834 A17 1.85807 -0.00029 -0.00211 0.00309 0.00098 1.85905 A18 1.93080 -0.00042 -0.00302 0.00496 0.00195 1.93275 A19 1.91280 -0.00006 0.00069 -0.00140 -0.00071 1.91209 A20 1.89394 0.00029 0.00139 -0.00146 -0.00007 1.89387 A21 1.91824 -0.00018 0.00178 -0.00467 -0.00289 1.91536 A22 1.92669 -0.00088 -0.00315 0.00607 0.00293 1.92962 A23 1.87163 0.00057 -0.00046 0.00037 -0.00009 1.87153 A24 1.90722 0.00107 0.00148 0.00025 0.00174 1.90895 A25 1.91386 -0.00086 -0.00129 0.00137 0.00008 1.91393 A26 1.92601 0.00025 0.00159 -0.00343 -0.00184 1.92417 A27 1.94531 0.00040 -0.00168 0.00248 0.00082 1.94613 A28 1.92926 -0.00051 -0.00353 0.00753 0.00400 1.93326 A29 1.88511 0.00002 0.00153 -0.00310 -0.00158 1.88353 A30 1.91397 -0.00054 -0.00096 -0.00093 -0.00188 1.91209 A31 1.90193 -0.00015 0.00237 -0.00513 -0.00275 1.89918 A32 1.88692 0.00081 0.00250 -0.00118 0.00131 1.88824 A33 1.92403 0.00021 -0.00218 0.00460 0.00243 1.92646 A34 1.92541 0.00011 0.00207 -0.00344 -0.00137 1.92404 A35 1.93069 -0.00016 -0.00029 -0.00003 -0.00032 1.93037 A36 1.89705 -0.00011 0.00073 -0.00144 -0.00072 1.89633 A37 1.89677 -0.00011 -0.00134 0.00197 0.00064 1.89741 A38 1.88903 0.00005 0.00102 -0.00172 -0.00069 1.88834 A39 1.98137 0.00088 0.00079 -0.00088 -0.00010 1.98128 A40 2.13907 0.00130 -0.00125 0.00392 0.00266 2.14173 A41 2.16242 -0.00219 0.00057 -0.00350 -0.00294 2.15948 A42 1.92661 0.00039 0.00047 -0.00007 0.00040 1.92700 A43 2.10745 -0.00018 0.00120 -0.00269 -0.00149 2.10596 A44 2.24883 -0.00021 -0.00168 0.00279 0.00111 2.24994 A45 1.99128 -0.00036 -0.00003 -0.00095 -0.00098 1.99030 A46 2.08805 0.00020 -0.00046 0.00153 0.00106 2.08911 A47 2.20377 0.00016 0.00048 -0.00056 -0.00008 2.20369 A48 2.11442 0.00019 0.00124 -0.00213 -0.00089 2.11352 A49 2.09253 0.00016 -0.00028 0.00099 0.00071 2.09324 A50 2.07624 -0.00035 -0.00096 0.00114 0.00019 2.07642 A51 2.10777 0.00024 0.00056 -0.00062 -0.00006 2.10771 A52 2.09944 -0.00026 -0.00140 0.00209 0.00069 2.10014 A53 2.07584 0.00002 0.00081 -0.00142 -0.00061 2.07522 A54 2.08923 0.00025 0.00130 -0.00204 -0.00074 2.08848 A55 2.09881 0.00016 0.00156 -0.00248 -0.00092 2.09789 A56 2.09511 -0.00041 -0.00286 0.00452 0.00166 2.09677 A57 2.09287 0.00014 0.00083 -0.00128 -0.00044 2.09243 A58 2.09411 0.00047 0.00190 -0.00290 -0.00099 2.09312 A59 2.09620 -0.00061 -0.00274 0.00417 0.00144 2.09764 A60 2.08844 0.00043 0.00210 -0.00324 -0.00115 2.08729 A61 2.09516 -0.00043 -0.00279 0.00440 0.00161 2.09677 A62 2.09958 0.00000 0.00070 -0.00116 -0.00046 2.09912 A63 2.10845 0.00004 -0.00027 0.00061 0.00034 2.10879 A64 2.08362 -0.00022 -0.00196 0.00330 0.00134 2.08497 A65 2.09107 0.00018 0.00224 -0.00392 -0.00169 2.08938 A66 2.10173 -0.00109 -0.00140 0.00077 -0.00062 2.10111 A67 2.13936 0.00098 0.00060 0.00028 0.00090 2.14026 A68 2.04207 0.00011 0.00071 -0.00100 -0.00028 2.04179 A69 2.09477 0.00007 0.00028 -0.00058 -0.00030 2.09447 A70 2.08718 -0.00008 -0.00149 0.00274 0.00125 2.08843 A71 2.10124 0.00001 0.00120 -0.00216 -0.00095 2.10028 A72 2.06993 0.00005 0.00155 -0.00294 -0.00139 2.06854 A73 2.07660 -0.00007 -0.00024 0.00038 0.00013 2.07673 A74 2.13666 0.00003 -0.00131 0.00256 0.00126 2.13792 A75 2.06262 0.00001 0.00104 -0.00205 -0.00100 2.06162 A76 2.10081 -0.00007 -0.00224 0.00421 0.00197 2.10278 A77 2.11975 0.00006 0.00119 -0.00217 -0.00097 2.11878 A78 2.08222 0.00011 -0.00014 0.00049 0.00035 2.08257 A79 2.11935 0.00003 0.00128 -0.00238 -0.00110 2.11824 A80 2.08161 -0.00013 -0.00114 0.00190 0.00076 2.08237 A81 2.08198 0.00068 0.00113 -0.00118 -0.00004 2.08193 A82 2.05320 -0.00037 -0.00056 0.00061 0.00006 2.05326 A83 2.14801 -0.00032 -0.00058 0.00057 -0.00001 2.14799 A84 3.13436 0.00061 0.00508 0.00100 0.00608 3.14044 A85 3.14638 -0.00026 -0.00341 0.00326 -0.00015 3.14623 D1 0.00464 -0.00013 -0.00424 0.00762 0.00338 0.00802 D2 3.12010 -0.00030 0.00157 -0.01093 -0.00938 3.11072 D3 0.00355 0.00012 0.00298 -0.00457 -0.00159 0.00196 D4 -3.11408 0.00006 0.00345 -0.00602 -0.00257 -3.11665 D5 1.26645 -0.00007 -0.03743 0.06148 0.02404 1.29049 D6 -0.83857 -0.00072 -0.03842 0.06030 0.02187 -0.81670 D7 -2.93738 -0.00086 -0.03826 0.06073 0.02247 -2.91490 D8 0.00259 0.00007 0.00135 -0.00178 -0.00043 0.00216 D9 3.10281 0.00010 -0.00118 0.00454 0.00337 3.10618 D10 -0.00400 -0.00007 -0.00121 0.00122 0.00001 -0.00399 D11 -3.13141 -0.00011 -0.00552 0.00949 0.00398 -3.12743 D12 -3.09956 -0.00010 0.00185 -0.00625 -0.00440 -3.10396 D13 0.05622 -0.00013 -0.00247 0.00203 -0.00044 0.05578 D14 -1.57687 -0.00013 -0.01020 0.02009 0.00988 -1.56698 D15 2.55820 0.00009 -0.00861 0.01768 0.00907 2.56727 D16 0.51863 0.00004 -0.01057 0.02110 0.01053 0.52916 D17 1.51418 -0.00007 -0.01344 0.02814 0.01470 1.52888 D18 -0.63394 0.00015 -0.01185 0.02573 0.01389 -0.62006 D19 -2.67351 0.00009 -0.01381 0.02915 0.01534 -2.65817 D20 -0.00043 -0.00006 -0.00112 0.00185 0.00073 0.00030 D21 3.13244 0.00001 -0.00016 0.00052 0.00036 3.13280 D22 -0.00187 0.00002 0.00043 -0.00115 -0.00072 -0.00258 D23 -3.13457 -0.00005 -0.00055 0.00021 -0.00034 -3.13491 D24 0.00344 0.00002 0.00047 -0.00008 0.00039 0.00383 D25 3.13018 0.00007 0.00499 -0.00874 -0.00374 3.12644 D26 -0.01152 0.00011 0.00424 -0.00844 -0.00420 -0.01571 D27 -3.12658 0.00021 -0.00163 0.01027 0.00862 -3.11796 D28 0.01452 -0.00002 -0.00189 0.00485 0.00296 0.01748 D29 -3.14051 -0.00005 -0.00318 0.00622 0.00303 -3.13748 D30 0.92994 0.00027 -0.01654 0.02374 0.00720 0.93715 D31 3.04668 -0.00025 -0.01835 0.02846 0.01011 3.05679 D32 -1.12335 0.00018 -0.01627 0.02525 0.00898 -1.11437 D33 3.06191 0.00016 -0.01480 0.01963 0.00483 3.06674 D34 -1.10454 -0.00036 -0.01661 0.02434 0.00774 -1.09681 D35 1.00861 0.00007 -0.01453 0.02113 0.00661 1.01522 D36 -1.13361 0.00021 -0.01452 0.02002 0.00550 -1.12811 D37 0.98313 -0.00031 -0.01633 0.02474 0.00841 0.99153 D38 3.09628 0.00013 -0.01425 0.02153 0.00728 3.10356 D39 -1.01956 -0.00054 -0.01410 -0.06233 -0.07643 -1.09598 D40 1.11378 -0.00132 -0.01891 -0.05653 -0.07545 1.03833 D41 -3.10831 -0.00061 -0.01700 -0.05553 -0.07253 3.10235 D42 -3.13116 -0.00046 -0.01530 -0.06053 -0.07582 3.07620 D43 -0.99783 -0.00123 -0.02011 -0.05473 -0.07484 -1.07267 D44 1.06327 -0.00053 -0.01819 -0.05373 -0.07192 0.99134 D45 1.04627 -0.00023 -0.01564 -0.06023 -0.07587 0.97040 D46 -3.10358 -0.00100 -0.02045 -0.05443 -0.07489 3.10472 D47 -1.04248 -0.00030 -0.01854 -0.05344 -0.07197 -1.11445 D48 -0.03536 0.00030 0.01259 0.00560 0.01819 -0.01717 D49 3.11488 0.00063 0.02005 -0.00171 0.01834 3.13322 D50 2.04682 -0.00006 0.01375 0.00097 0.01472 2.06154 D51 -1.08612 0.00028 0.02121 -0.00634 0.01487 -1.07125 D52 -2.13460 0.00087 0.01576 -0.00001 0.01575 -2.11884 D53 1.01565 0.00121 0.02322 -0.00732 0.01591 1.03156 D54 1.01067 -0.00035 -0.00725 0.01526 0.00801 1.01867 D55 3.10595 -0.00027 -0.00642 0.01421 0.00779 3.11374 D56 -1.08767 -0.00024 -0.00399 0.00983 0.00584 -1.08183 D57 -1.13146 0.00041 -0.00099 0.00467 0.00368 -1.12778 D58 0.96382 0.00048 -0.00016 0.00362 0.00346 0.96729 D59 3.05339 0.00052 0.00227 -0.00076 0.00151 3.05490 D60 3.08944 -0.00017 -0.00486 0.00966 0.00480 3.09423 D61 -1.09847 -0.00010 -0.00403 0.00861 0.00458 -1.09389 D62 0.99110 -0.00006 -0.00160 0.00423 0.00263 0.99373 D63 2.38544 -0.00003 -0.00991 0.00933 -0.00057 2.38487 D64 -0.78501 -0.00016 -0.00350 -0.01110 -0.01459 -0.79960 D65 -1.74613 -0.00024 -0.01502 0.01690 0.00188 -1.74425 D66 1.36661 -0.00036 -0.00861 -0.00354 -0.01215 1.35446 D67 0.32546 -0.00025 -0.01123 0.00950 -0.00174 0.32372 D68 -2.84499 -0.00038 -0.00482 -0.01094 -0.01576 -2.86075 D69 -0.01075 -0.00008 -0.00132 0.00095 -0.00037 -0.01112 D70 -3.13786 -0.00006 0.00008 -0.00054 -0.00046 -3.13832 D71 3.10440 -0.00002 -0.00177 0.00244 0.00067 3.10506 D72 -0.02271 0.00001 -0.00037 0.00095 0.00058 -0.02214 D73 2.86454 0.00004 -0.00031 0.00176 0.00145 2.86600 D74 -0.27809 0.00003 -0.00131 0.00336 0.00205 -0.27604 D75 -0.29226 0.00001 -0.00177 0.00330 0.00153 -0.29073 D76 2.84829 0.00000 -0.00277 0.00490 0.00213 2.85042 D77 3.12997 -0.00001 -0.00200 0.00367 0.00168 3.13164 D78 -0.02932 -0.00004 -0.00385 0.00657 0.00273 -0.02660 D79 -0.01060 0.00000 -0.00100 0.00209 0.00109 -0.00951 D80 3.11330 -0.00003 -0.00286 0.00499 0.00214 3.11543 D81 -3.13332 0.00002 0.00209 -0.00370 -0.00161 -3.13493 D82 -0.00089 0.00004 0.00321 -0.00552 -0.00231 -0.00320 D83 0.00726 0.00001 0.00112 -0.00214 -0.00103 0.00623 D84 3.13968 0.00003 0.00223 -0.00396 -0.00173 3.13796 D85 0.00675 -0.00001 -0.00013 -0.00004 -0.00017 0.00659 D86 3.13909 -0.00002 -0.00053 0.00058 0.00005 3.13915 D87 -3.11738 0.00002 0.00173 -0.00294 -0.00122 -3.11859 D88 0.01496 0.00001 0.00132 -0.00232 -0.00100 0.01397 D89 3.13889 0.00001 0.00129 -0.00238 -0.00109 3.13780 D90 0.00053 0.00002 0.00117 -0.00200 -0.00083 -0.00030 D91 0.00653 0.00002 0.00166 -0.00296 -0.00130 0.00524 D92 -3.13183 0.00002 0.00154 -0.00258 -0.00104 -3.13286 D93 3.14101 -0.00001 -0.00117 0.00232 0.00115 -3.14103 D94 0.00375 -0.00003 -0.00197 0.00343 0.00145 0.00520 D95 -0.00382 -0.00001 -0.00106 0.00195 0.00089 -0.00293 D96 -3.14108 -0.00003 -0.00186 0.00305 0.00119 -3.13988 D97 -0.00014 -0.00000 -0.00009 0.00014 0.00005 -0.00010 D98 -3.13253 -0.00002 -0.00120 0.00193 0.00073 -3.13179 D99 3.13710 0.00002 0.00070 -0.00095 -0.00025 3.13685 D100 0.00472 -0.00000 -0.00040 0.00084 0.00044 0.00515 D101 -3.12831 0.00007 0.00292 -0.00325 -0.00033 -3.12864 D102 0.01291 0.00014 0.00046 0.00224 0.00270 0.01561 D103 0.00509 -0.00024 -0.00414 0.00367 -0.00047 0.00463 D104 -3.13687 -0.00017 -0.00659 0.00916 0.00256 -3.13431 D105 -0.01457 0.00037 0.00007 0.00366 0.00374 -0.01084 D106 3.12813 -0.00011 -0.00370 0.00435 0.00066 3.12880 D107 3.13539 0.00070 0.00732 -0.00343 0.00389 3.13928 D108 -0.00509 0.00022 0.00355 -0.00274 0.00081 -0.00427 D109 3.13910 0.00011 0.00205 -0.00212 -0.00007 3.13904 D110 -0.00185 0.00009 0.00203 -0.00238 -0.00034 -0.00220 D111 -0.00212 0.00004 0.00454 -0.00765 -0.00311 -0.00523 D112 3.14011 0.00002 0.00452 -0.00791 -0.00339 3.13672 D113 3.14049 0.00008 0.00092 -0.00037 0.00055 3.14104 D114 0.00112 -0.00007 -0.00127 0.00145 0.00018 0.00130 D115 -0.00174 0.00010 0.00094 -0.00011 0.00083 -0.00091 D116 -3.14111 -0.00005 -0.00124 0.00171 0.00046 -3.14065 D117 0.00186 -0.00012 -0.00161 0.00112 -0.00049 0.00137 D118 -3.13766 -0.00023 -0.00233 0.00087 -0.00146 -3.13912 D119 3.14120 0.00002 0.00060 -0.00071 -0.00011 3.14109 D120 0.00168 -0.00008 -0.00012 -0.00096 -0.00108 0.00060 D121 -3.13888 -0.00051 -0.00438 0.00102 -0.00336 3.14095 D122 0.00162 -0.00003 -0.00068 0.00034 -0.00034 0.00128 D123 0.00069 -0.00041 -0.00367 0.00126 -0.00241 -0.00173 D124 3.14118 0.00007 0.00003 0.00058 0.00061 -3.14139 Item Value Threshold Converged? Maximum Force 0.002187 0.000002 NO RMS Force 0.000477 0.000001 NO Maximum Displacement 0.384651 0.000006 NO RMS Displacement 0.100379 0.000004 NO Predicted change in Energy=-2.432516D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.966081 7.961131 6.715700 2 9 0 -1.998155 10.789245 2.768398 3 9 0 2.425008 9.318755 0.005361 4 8 0 1.082108 8.463937 4.526386 5 7 0 1.103856 11.260514 5.067985 6 7 0 2.116095 11.016244 5.925718 7 7 0 2.680153 12.667033 4.488919 8 7 0 -0.487549 7.385352 6.507255 9 7 0 3.765023 4.155730 11.952898 10 6 0 3.035047 11.882313 5.538389 11 6 0 1.456517 12.240990 4.220327 12 6 0 -0.115798 10.483247 5.113733 13 6 0 -0.054970 9.223597 4.207188 14 6 0 -1.355876 8.376512 4.407294 15 6 0 -1.389332 7.167156 3.465924 16 6 0 -1.473973 7.908773 5.832434 17 6 0 -2.185111 7.246620 8.061872 18 6 0 -0.864058 7.013128 7.779690 19 6 0 2.981374 4.644717 11.246485 20 6 0 0.123961 6.409390 8.683658 21 6 0 -0.115479 6.320090 10.063370 22 6 0 0.815581 5.739051 10.907609 23 6 0 2.015736 5.240732 10.379549 24 6 0 2.271387 5.329998 9.004346 25 6 0 1.329959 5.910213 8.169635 26 6 0 0.079573 9.646857 2.750012 27 6 0 1.205145 9.282164 2.010113 28 6 0 1.326612 9.684501 0.689525 29 6 0 0.361164 10.447173 0.051838 30 6 0 -0.767702 10.814749 0.776059 31 6 0 -0.887535 10.412369 2.096203 32 1 0 3.992410 11.954384 6.037533 33 1 0 0.797852 12.616223 3.449821 34 1 0 0.884264 8.029751 5.380497 35 1 0 -2.212472 9.018595 4.186872 36 1 0 -2.736687 7.021850 8.963746 37 1 0 -1.029871 6.720833 10.487720 38 1 0 0.622112 5.676870 11.972937 39 1 0 3.199083 4.942938 8.596625 40 1 0 1.521722 5.972040 7.104353 41 1 0 1.979239 8.682552 2.472627 42 1 0 0.489314 10.743210 -0.983301 43 1 0 -1.556615 11.408984 0.328534 44 1 0 -0.951033 11.123964 4.828985 45 1 0 -0.250961 10.179322 6.152336 46 1 0 -0.516357 6.531512 3.631982 47 1 0 -2.290925 6.575659 3.642335 48 1 0 -1.393116 7.492042 2.422491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.951394 0.000000 3 F 8.714106 5.418587 0.000000 4 O 4.629659 4.240943 4.793095 0.000000 5 N 5.492293 3.890073 5.580863 2.848621 0.000000 6 N 5.982165 5.191074 6.166646 3.088936 1.349074 7 N 7.680106 5.326616 5.601639 4.496795 2.190508 8 N 2.553056 5.277070 7.382118 2.747910 4.429554 9 N 9.339009 12.711129 13.084193 8.995097 10.245086 10 C 7.264659 5.848142 6.128489 4.064900 2.082645 11 C 6.641043 4.018758 5.219519 3.807884 1.343215 12 C 4.129344 3.022830 5.822990 2.420241 1.446994 13 C 4.044876 2.880510 4.880030 1.404249 2.496574 14 C 2.845003 2.986600 5.878769 2.442456 3.847630 15 C 3.698321 3.738547 5.581582 2.985672 5.053530 16 C 1.734730 4.237948 7.151565 2.923614 4.296947 17 C 1.712490 6.372285 9.510747 4.965505 5.990994 18 C 2.539544 6.376385 8.750661 4.059113 5.409835 19 C 8.179171 11.594347 12.186839 7.959484 9.244874 20 C 3.978583 7.660079 9.437800 4.735200 6.129167 21 C 4.693170 8.759819 10.798593 6.057102 7.130809 22 C 6.067183 9.983402 11.587215 6.943777 8.041819 23 C 6.755950 10.238502 11.154440 6.746868 8.079728 24 C 6.292205 9.323058 9.844567 5.593575 7.213119 25 C 4.977565 8.003415 8.914744 4.456029 6.188463 26 C 5.276776 2.371147 3.625166 2.357940 3.004337 27 C 6.425481 3.620417 2.347006 2.648823 3.643447 28 C 7.596842 4.073849 1.344740 4.033740 4.658792 29 C 7.852263 3.614291 2.352646 4.947178 5.135645 30 C 6.946607 2.341812 3.609068 4.797194 4.703410 31 C 5.627493 1.351798 4.067008 3.685331 3.676476 32 H 8.051496 6.923269 6.766860 4.789222 3.124936 33 H 6.819314 3.408789 5.038377 4.298985 2.133082 34 H 4.075860 4.769299 5.738250 0.978349 3.253262 35 H 2.842733 2.278859 6.251508 3.358150 4.098853 36 H 2.447158 7.288418 10.591107 6.029343 6.920477 37 H 4.417622 8.779378 11.338661 6.560210 7.384782 38 H 6.762509 10.850148 12.638696 7.964325 8.893117 39 H 7.117347 9.754938 9.672475 5.783240 7.533461 40 H 4.924217 7.375330 7.900134 3.612302 5.682373 41 H 6.555937 4.510576 2.586671 2.251791 3.761391 42 H 8.885626 4.501652 2.598738 5.991923 6.104370 43 H 7.393929 2.555772 4.508527 5.766985 5.437145 44 H 4.198050 2.335491 6.158229 3.361692 2.073244 45 H 3.551004 3.856906 6.759193 2.713546 2.044584 46 H 4.189783 4.590184 5.438082 2.662577 5.201024 47 H 3.438160 4.313211 6.556842 3.965412 5.958598 48 H 4.596293 3.370055 4.874164 3.390824 5.237832 6 7 8 9 10 6 N 0.000000 7 N 2.260013 0.000000 8 N 4.505609 6.481062 0.000000 9 N 9.279683 11.372344 7.626917 0.000000 10 C 1.320823 1.357616 5.793966 10.068708 0.000000 11 C 2.200774 1.323231 5.708472 11.423366 2.087509 12 C 2.434081 3.602313 3.417170 10.093187 3.473549 13 C 3.298552 4.406532 2.976000 10.013573 4.288248 14 C 4.618265 5.891074 2.479159 10.048620 5.731511 15 C 5.757958 6.917794 3.179705 10.376166 6.789915 16 C 4.749070 6.457773 1.304755 8.887772 6.017204 17 C 6.105210 8.112809 2.306035 7.752276 7.423454 18 C 5.323858 7.440245 1.378187 6.856296 6.628380 19 C 8.345994 10.493474 6.481111 1.162856 9.217811 20 C 5.726948 7.955379 2.462351 5.387416 6.951261 21 C 6.644844 8.897963 3.730841 4.828361 7.831960 22 C 7.372878 9.626689 4.875609 3.506957 8.455426 23 C 7.294053 9.502153 5.085320 2.590881 8.281692 24 C 6.468033 8.624863 4.251078 3.507680 7.451769 25 C 5.632470 7.811870 2.871041 4.829165 6.745128 26 C 4.013446 4.348365 4.421867 11.332614 4.637579 27 C 4.378222 4.447187 5.165984 11.475726 4.749531 28 C 5.460269 5.016270 6.513313 12.781891 5.591118 29 C 6.156793 5.476603 7.194962 13.885379 6.269890 30 C 5.905580 5.394811 6.684749 13.777150 6.187114 31 C 4.904247 4.851494 5.364718 12.567667 5.421810 32 H 2.100755 2.151300 6.416130 9.790927 1.082074 33 H 3.229205 2.150665 6.193720 12.356633 3.147345 34 H 3.276250 5.052180 1.888572 8.154953 4.415092 35 H 5.074512 6.110655 3.320697 10.940251 6.128942 36 H 6.980995 9.013009 3.350389 7.708561 8.286742 37 H 7.011384 9.225355 4.071829 5.631831 8.225588 38 H 8.204253 10.445499 5.833004 3.491728 9.259222 39 H 6.722473 8.763799 4.891023 3.493502 7.585159 40 H 5.214063 7.280480 2.528071 5.642675 6.298708 41 H 4.169974 4.520265 4.903672 10.656298 4.555446 42 H 7.103204 6.200489 8.266675 14.881882 7.093007 43 H 6.706080 6.069736 7.450444 14.698822 6.960603 44 H 3.259095 3.960079 4.124152 11.024864 4.119124 45 H 2.520862 4.188925 2.826342 9.276763 3.751661 46 H 5.683647 6.971129 2.999512 9.654647 6.699099 47 H 6.659914 7.907791 3.480739 10.563903 7.753811 48 H 6.083351 6.902331 4.185300 11.338697 6.970791 11 12 13 14 15 11 C 0.000000 12 C 2.521906 0.000000 13 C 3.374822 1.553140 0.000000 14 C 4.783168 2.544638 1.565232 0.000000 15 C 5.866155 3.915817 2.561043 1.532919 0.000000 16 C 5.473095 2.998181 2.526610 1.504577 2.481437 17 C 7.277544 4.842451 4.827477 3.914107 4.665011 18 C 6.736815 4.439476 4.278267 3.670662 4.348358 19 C 10.459228 9.016183 8.929570 8.916982 9.273776 20 C 7.463551 5.422007 5.290611 4.934246 5.485346 21 C 8.465777 6.467672 6.536733 6.144807 6.772483 22 C 9.349104 7.546115 7.602339 7.343400 7.891756 23 C 9.340896 7.730214 7.632108 7.541135 7.943791 24 C 8.444682 6.884148 6.601876 6.600846 6.888406 25 C 7.462693 5.686949 5.347665 5.239423 5.576679 26 C 3.284407 2.514935 1.523356 2.533944 2.969701 27 C 3.701742 3.580496 2.533467 3.622914 3.650199 28 C 4.361086 4.721457 3.807250 4.767429 4.628365 29 C 4.668392 5.084445 4.351694 5.119166 5.047646 30 C 4.341002 4.398897 3.848688 4.413254 4.574574 31 C 3.653811 3.115460 2.561757 3.115316 3.557996 32 H 3.132912 4.460384 5.214273 6.637997 7.648129 33 H 1.080888 2.855337 3.579221 4.850819 5.871658 34 H 4.405452 2.662880 1.919397 2.466900 3.094980 35 H 4.883280 2.720353 2.167315 1.092984 2.150616 36 H 8.205023 5.802838 5.887627 4.950052 5.662379 37 H 8.714038 6.623520 6.830764 6.310240 7.045143 38 H 10.192491 8.407999 8.564145 8.272815 8.867702 39 H 8.686201 7.335802 6.941185 7.077258 7.233588 40 H 6.900840 5.195674 4.631645 4.619110 4.810479 41 H 3.998772 3.821927 2.727533 3.867763 3.824962 42 H 5.500598 6.132502 5.435683 6.169643 6.009415 43 H 4.991719 5.082428 4.698384 5.086498 5.278664 44 H 2.722960 1.090513 2.191108 2.808952 4.207893 45 H 3.301305 1.090566 2.176103 2.741556 4.193548 46 H 6.069310 4.239368 2.791247 2.170236 1.092568 47 H 6.817138 4.708018 3.511429 2.168537 1.092639 48 H 5.822811 4.221568 2.823838 2.173273 1.092848 16 17 18 19 20 16 C 0.000000 17 C 2.431987 0.000000 18 C 2.228448 1.370885 0.000000 19 C 7.734089 6.603349 5.693452 0.000000 20 C 3.595973 2.533650 1.468959 4.224567 0.000000 21 C 4.719136 3.024537 2.501173 3.714450 1.403179 22 C 5.975546 4.401719 3.772047 2.450116 2.423561 23 C 6.322401 5.200223 4.265427 1.428030 2.796537 24 C 5.544261 4.941869 3.763473 2.449669 2.424740 25 C 4.161584 3.762088 2.486401 3.714251 1.402792 26 C 3.864682 6.253462 5.755400 10.277739 6.759535 27 C 4.865595 7.229181 6.535912 10.486728 7.345610 28 C 6.119313 8.522145 7.887059 11.814697 8.722321 29 C 6.574686 8.993760 8.544796 12.878437 9.532486 30 C 5.874559 8.235513 7.969470 12.718282 9.095734 31 C 4.535562 6.877127 6.622493 11.487468 7.774415 32 H 6.803704 8.026379 7.143977 9.032531 7.260430 33 H 5.744399 7.681258 7.273540 11.362247 8.146899 34 H 2.404197 4.150196 3.137878 7.089862 3.756927 35 H 2.117773 4.261018 4.329949 9.795152 5.699821 36 H 3.490874 1.080803 2.215582 6.599840 2.938855 37 H 4.824947 2.737839 2.728801 4.579964 2.164016 38 H 6.861541 5.063698 4.645171 2.675667 3.406479 39 H 6.186629 5.880685 4.632730 2.675461 3.407995 40 H 3.787202 4.035096 2.689217 4.587988 2.153883 41 H 4.879724 7.116416 6.247899 9.710251 6.869223 42 H 7.638244 10.059516 9.619519 13.891352 10.600263 43 H 6.523130 8.804817 8.678877 13.621685 9.880707 44 H 3.408494 5.196951 5.060948 9.931202 6.183957 45 H 2.598748 3.998501 3.612334 8.187198 4.556375 46 H 2.766923 4.787489 4.190028 8.589225 5.093560 47 H 2.690936 4.471432 4.398299 9.452449 5.592340 48 H 3.436264 5.700009 5.404520 10.252136 6.532677 21 22 23 24 25 21 C 0.000000 22 C 1.384636 0.000000 23 C 2.409784 1.402691 0.000000 24 C 2.792659 2.430865 1.401609 0.000000 25 C 2.417338 2.791126 2.408778 1.385525 0.000000 26 C 8.036830 9.075188 9.020670 7.909236 6.700618 27 C 8.681756 9.584928 9.329399 8.104059 7.023200 28 C 10.063193 10.965262 10.682627 9.433480 8.378383 29 C 10.839317 11.841481 11.683589 10.487223 9.349931 30 C 10.338351 11.441932 11.447454 10.345205 9.116996 31 C 8.989915 10.118368 10.187670 9.139568 7.878658 32 H 8.051546 8.511184 8.236107 7.459651 6.940210 33 H 9.176846 10.144674 10.193244 9.279716 8.217685 34 H 5.084459 5.983392 5.835183 4.727055 3.531341 35 H 6.797981 8.068012 8.396383 7.544455 6.170353 36 H 2.927861 4.247680 5.269004 5.286286 4.289983 37 H 1.084795 2.132110 3.387938 3.877257 3.405791 38 H 2.145744 1.084537 2.161317 3.413644 3.875642 39 H 3.877398 3.414019 2.160511 1.084745 2.147456 40 H 3.399610 3.875264 3.392015 2.141072 1.084169 41 H 8.221220 9.009285 8.623623 7.347675 6.368935 42 H 11.914643 12.905108 12.716980 11.499206 10.384642 43 H 11.078843 12.234880 12.322009 11.263986 10.002582 44 H 7.153610 8.310709 8.615271 7.835028 6.598944 45 H 5.496200 6.592886 6.884542 6.165399 4.979367 46 H 6.447338 7.438871 7.321698 6.170693 4.938137 47 H 6.784363 7.945723 8.106751 7.149653 5.835244 48 H 7.835104 8.941395 8.944464 7.837336 6.553395 26 27 28 29 30 26 C 0.000000 27 C 1.395480 0.000000 28 C 2.408761 1.385851 0.000000 29 C 2.828417 2.429896 1.385786 0.000000 30 C 2.445064 2.786365 2.381406 1.390664 0.000000 31 C 1.395984 2.379933 2.722311 2.395807 1.385298 32 H 5.607386 5.579402 6.392186 7.161437 7.186136 33 H 3.134133 3.654395 4.061258 4.054845 3.584031 34 H 3.190927 3.609847 4.993905 5.874707 5.629037 35 H 2.777183 4.060524 5.019958 5.075721 4.116695 36 H 7.309752 8.306628 9.594939 10.037512 9.235866 37 H 8.346532 9.133757 10.504330 11.168179 10.542544 38 H 10.055720 10.611123 11.994700 12.842761 12.397559 39 H 8.126566 8.135527 9.408017 10.552904 10.553426 40 H 5.877445 6.083454 7.414206 8.432774 8.290995 41 H 2.148385 1.082901 2.146923 3.404743 3.869146 42 H 3.912481 3.406993 2.149484 1.084238 2.163459 43 H 3.412588 3.870192 3.378927 2.163219 1.084333 44 H 2.750658 3.998421 4.939114 5.000104 4.068837 45 H 3.459563 4.481423 5.707529 6.136980 5.438303 46 H 3.292169 3.627687 4.689981 5.377720 5.154181 47 H 3.980924 4.712942 5.609863 5.908796 5.339066 48 H 2.630458 3.182067 3.899611 4.174961 3.760620 31 32 33 34 35 31 C 0.000000 32 H 6.459548 0.000000 33 H 3.087035 4.164071 0.000000 34 H 4.427497 5.049259 4.977018 0.000000 35 H 2.840591 7.109456 4.748497 3.462994 0.000000 36 H 7.878968 8.841571 8.613556 5.192959 5.203876 37 H 9.168710 8.509848 9.360994 5.609001 6.810209 38 H 11.056847 9.273356 10.992225 7.004644 8.934473 39 H 9.427120 7.505910 9.546455 5.022975 8.083430 40 H 7.113550 6.559790 7.617398 2.759022 5.633596 41 H 3.369325 5.240830 4.221889 3.175032 4.541146 42 H 3.389472 7.939190 4.822442 6.929414 6.083143 43 H 2.136718 7.980089 4.091867 6.549767 4.585943 44 H 2.824623 5.156338 2.680957 3.639593 2.536950 45 H 4.112390 4.601111 3.787094 2.550516 3.009628 46 H 4.190159 7.451389 6.227683 2.695137 3.061093 47 H 4.368108 8.610921 6.787196 3.900951 2.504119 48 H 2.981675 7.873050 5.666832 3.771656 2.472802 36 37 38 39 40 36 H 0.000000 37 H 2.307884 0.000000 38 H 4.705925 2.454542 0.000000 39 H 6.300002 4.961976 4.310327 0.000000 40 H 4.763768 4.303311 4.959792 2.469710 0.000000 41 H 8.193444 8.783211 10.056432 7.278467 5.386008 42 H 11.099521 12.250378 13.912209 11.522195 9.446697 43 H 9.757377 11.201128 13.160400 11.523356 9.216737 44 H 6.091974 7.170429 9.120399 8.344079 6.150946 45 H 4.904334 5.600303 7.410380 6.730310 4.663686 46 H 5.796379 6.877549 8.461564 6.401230 4.064989 47 H 5.358658 6.962085 8.870882 7.573042 5.185191 48 H 6.694347 8.110155 9.928092 8.105933 5.720709 41 42 43 44 45 41 H 0.000000 42 H 4.290644 0.000000 43 H 4.953062 2.519919 0.000000 44 H 4.483237 6.000187 4.549948 0.000000 45 H 4.555697 7.196061 6.093724 1.770228 0.000000 46 H 3.492718 6.328555 5.982026 4.765750 4.441749 47 H 4.903216 6.818704 5.906058 4.887793 4.842308 48 H 3.576676 5.070805 4.444527 4.379213 4.736849 46 47 48 46 H 0.000000 47 H 1.775147 0.000000 48 H 1.776004 1.770265 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2286317 0.0721272 0.0654557 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.6955644866 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= -0.028280 -0.002543 -0.000026 Rot= 1.000000 -0.000166 -0.000426 0.000833 Ang= -0.11 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2423. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2276 264. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 182. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1412 190. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74845942 A.U. after 10 cycles NFock= 10 Conv=0.98D-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 -0.000456422 0.000881458 -0.000220228 2 9 -0.000724402 0.000562796 0.000562546 3 9 -0.001562502 0.000504490 0.000755821 4 8 -0.002474701 0.000484181 0.000322172 5 7 -0.000571901 -0.001613995 0.001349081 6 7 -0.000272827 -0.000834216 0.000383695 7 7 -0.001493090 -0.000459638 -0.000500371 8 7 -0.000506456 0.000886586 0.000650004 9 7 -0.000702611 0.000617564 -0.000718029 10 6 -0.001456208 0.000262783 -0.000878024 11 6 0.002366607 0.001754078 0.000314715 12 6 0.001651627 0.000022999 -0.000374248 13 6 0.000963372 -0.000270321 0.000305185 14 6 0.000691498 -0.000001349 0.000300339 15 6 -0.000144293 -0.000309136 0.000271179 16 6 0.000532236 -0.000672567 -0.000606265 17 6 -0.000034560 -0.000227307 -0.000093746 18 6 0.000462969 -0.000042995 -0.000227188 19 6 0.001106805 -0.001102001 0.001287378 20 6 0.000418998 -0.000041821 0.000115982 21 6 0.000588238 -0.000364809 -0.000849752 22 6 0.000313510 0.000024584 -0.001125860 23 6 0.000134508 0.000108961 0.000048628 24 6 -0.001176881 0.000395683 0.000721086 25 6 -0.000684143 0.000192456 0.000241391 26 6 0.000044261 -0.000116458 -0.000728806 27 6 -0.000227508 0.000024539 0.000310650 28 6 0.001594412 -0.000380203 -0.000996483 29 6 0.000023706 -0.000101039 0.000007314 30 6 0.000083392 -0.000104797 0.000196746 31 6 0.000737080 0.000080787 -0.000388834 32 1 -0.000194576 -0.000021460 -0.000130451 33 1 0.000181343 0.000016074 -0.000387360 34 1 0.001223670 -0.000465444 -0.000735349 35 1 -0.000218446 0.000347952 -0.000133846 36 1 0.000160299 -0.000079880 -0.000125594 37 1 -0.000165061 0.000228037 -0.000122660 38 1 0.000400943 -0.000165775 0.000074372 39 1 0.000061459 -0.000018570 0.000354741 40 1 -0.000299652 0.000289835 -0.000129443 41 1 -0.000031066 0.000207079 0.000210096 42 1 0.000194895 -0.000090110 0.000101571 43 1 -0.000147569 0.000010343 0.000129023 44 1 -0.000442648 0.000280333 -0.000581931 45 1 -0.000035305 -0.000364247 0.000758728 46 1 0.000147279 0.000193746 0.000019375 47 1 -0.000127989 -0.000347593 0.000061063 48 1 0.000067712 -0.000181612 0.000201586 ------------------------------------------------------------------- Cartesian Forces: Max 0.002474701 RMS 0.000649815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002503225 RMS 0.000471580 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= -3.42D-05 DEPred=-2.43D-04 R= 1.41D-01 Trust test= 1.41D-01 RLast= 2.37D-01 DXMaxT set to 2.52D-01 ITU= 0 -1 1 0 Eigenvalues --- 0.00242 0.00332 0.00462 0.00619 0.00818 Eigenvalues --- 0.01103 0.01177 0.01278 0.01500 0.01596 Eigenvalues --- 0.01703 0.01719 0.01768 0.01802 0.01838 Eigenvalues --- 0.02018 0.02080 0.02087 0.02141 0.02148 Eigenvalues --- 0.02181 0.02183 0.02186 0.02190 0.02213 Eigenvalues --- 0.02218 0.02221 0.02236 0.02243 0.02252 Eigenvalues --- 0.02263 0.02269 0.02283 0.02355 0.02472 Eigenvalues --- 0.02487 0.02537 0.02564 0.04201 0.04508 Eigenvalues --- 0.04918 0.05379 0.05461 0.05572 0.05640 Eigenvalues --- 0.05902 0.06604 0.07256 0.09589 0.12604 Eigenvalues --- 0.15494 0.15996 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16054 0.16392 0.16495 Eigenvalues --- 0.17625 0.18773 0.20180 0.21909 0.22061 Eigenvalues --- 0.22312 0.22726 0.23227 0.23520 0.23699 Eigenvalues --- 0.23732 0.24322 0.24619 0.24932 0.24991 Eigenvalues --- 0.24999 0.24999 0.25000 0.25000 0.25157 Eigenvalues --- 0.26215 0.27349 0.28123 0.29162 0.29271 Eigenvalues --- 0.30534 0.31228 0.33512 0.34191 0.34429 Eigenvalues --- 0.34484 0.34563 0.34646 0.34684 0.35306 Eigenvalues --- 0.35400 0.35420 0.35450 0.35457 0.35502 Eigenvalues --- 0.35517 0.35672 0.35841 0.35870 0.35966 Eigenvalues --- 0.36134 0.39463 0.41160 0.41733 0.42467 Eigenvalues --- 0.42960 0.43074 0.44742 0.45513 0.46375 Eigenvalues --- 0.46745 0.46816 0.47005 0.47034 0.47660 Eigenvalues --- 0.47852 0.48141 0.48385 0.49386 0.52054 Eigenvalues --- 0.52285 0.53965 0.54437 0.56781 0.59722 Eigenvalues --- 0.63152 0.64161 1.26770 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-3.65123220D-04. EnCoef did 2 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.31691 0.23188 0.16377 0.28744 Iteration 1 RMS(Cart)= 0.05707413 RMS(Int)= 0.00027681 Iteration 2 RMS(Cart)= 0.00088922 RMS(Int)= 0.00000252 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000252 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27817 0.00011 0.00338 0.00000 0.00338 3.28154 R2 3.23614 0.00041 0.00158 0.00000 0.00158 3.23772 R3 2.55453 0.00103 0.00259 0.00000 0.00259 2.55711 R4 2.54119 -0.00180 -0.00538 0.00000 -0.00538 2.53581 R5 2.65365 -0.00112 -0.00504 0.00000 -0.00504 2.64861 R6 1.84881 -0.00068 -0.00438 0.00000 -0.00438 1.84443 R7 2.54938 -0.00097 -0.00046 0.00000 -0.00046 2.54892 R8 2.53831 0.00143 0.00354 0.00000 0.00354 2.54185 R9 2.73442 -0.00170 -0.00532 0.00000 -0.00532 2.72910 R10 2.49599 -0.00009 -0.00042 0.00000 -0.00042 2.49558 R11 2.56552 -0.00033 -0.00055 0.00000 -0.00055 2.56497 R12 2.50054 -0.00250 -0.00444 0.00000 -0.00444 2.49611 R13 2.46563 -0.00063 -0.00200 0.00000 -0.00200 2.46363 R14 2.60440 -0.00076 -0.00095 0.00000 -0.00095 2.60345 R15 2.19748 -0.00117 -0.00088 0.00000 -0.00088 2.19660 R16 2.04482 -0.00023 -0.00043 0.00000 -0.00043 2.04439 R17 2.04258 0.00017 0.00046 0.00000 0.00046 2.04304 R18 2.93501 -0.00079 -0.00025 0.00000 -0.00025 2.93476 R19 2.06077 0.00066 0.00122 0.00000 0.00122 2.06199 R20 2.06087 0.00083 0.00123 0.00000 0.00123 2.06210 R21 2.95786 -0.00081 -0.00114 0.00000 -0.00114 2.95672 R22 2.87873 0.00001 0.00059 0.00000 0.00059 2.87931 R23 2.89680 0.00017 -0.00021 0.00000 -0.00021 2.89659 R24 2.84324 -0.00098 -0.00179 0.00000 -0.00179 2.84145 R25 2.06544 0.00040 0.00108 0.00000 0.00108 2.06652 R26 2.06465 0.00001 -0.00032 0.00000 -0.00032 2.06434 R27 2.06479 0.00030 0.00045 0.00000 0.00045 2.06523 R28 2.06518 -0.00025 -0.00001 0.00000 -0.00001 2.06518 R29 2.59060 0.00011 0.00010 0.00000 0.00010 2.59069 R30 2.04242 -0.00017 -0.00032 0.00000 -0.00032 2.04211 R31 2.77593 -0.00013 -0.00013 0.00000 -0.00013 2.77580 R32 2.69859 0.00082 0.00135 0.00000 0.00135 2.69994 R33 2.65162 -0.00093 -0.00147 0.00000 -0.00147 2.65016 R34 2.65089 -0.00126 -0.00159 0.00000 -0.00159 2.64930 R35 2.61658 0.00021 -0.00023 0.00000 -0.00023 2.61636 R36 2.04996 0.00018 0.00059 0.00000 0.00059 2.05055 R37 2.65070 -0.00093 -0.00104 0.00000 -0.00104 2.64966 R38 2.04948 0.00001 0.00025 0.00000 0.00025 2.04973 R39 2.64866 -0.00070 -0.00107 0.00000 -0.00107 2.64759 R40 2.61826 0.00033 -0.00009 0.00000 -0.00009 2.61817 R41 2.04987 -0.00007 0.00014 0.00000 0.00014 2.05001 R42 2.04878 0.00009 0.00012 0.00000 0.00012 2.04890 R43 2.63708 -0.00046 -0.00050 0.00000 -0.00050 2.63658 R44 2.63803 -0.00003 -0.00033 0.00000 -0.00033 2.63770 R45 2.61888 0.00006 0.00065 0.00000 0.00064 2.61952 R46 2.04639 -0.00005 -0.00007 0.00000 -0.00007 2.04632 R47 2.61876 -0.00017 0.00048 0.00000 0.00048 2.61924 R48 2.62797 0.00021 -0.00015 0.00000 -0.00015 2.62783 R49 2.04891 -0.00010 -0.00005 0.00000 -0.00005 2.04887 R50 2.61783 -0.00028 -0.00052 0.00000 -0.00052 2.61731 R51 2.04909 0.00006 0.00015 0.00000 0.00015 2.04924 A1 1.56619 -0.00051 -0.00143 0.00000 -0.00143 1.56476 A2 1.84915 0.00243 0.00736 0.00000 0.00736 1.85651 A3 1.91389 0.00029 -0.00085 0.00000 -0.00085 1.91304 A4 2.11189 -0.00041 -0.00465 0.00000 -0.00465 2.10724 A5 2.25667 0.00012 0.00531 0.00000 0.00531 2.26198 A6 1.78939 -0.00120 -0.00057 0.00000 -0.00057 1.78883 A7 1.78497 -0.00036 0.00065 0.00000 0.00065 1.78562 A8 1.95986 0.00025 0.00033 0.00000 0.00033 1.96019 A9 2.00845 0.00116 0.00067 0.00000 0.00067 2.00912 A10 2.12229 -0.00056 0.00002 0.00000 0.00002 2.12231 A11 2.15240 -0.00059 -0.00068 0.00000 -0.00068 2.15173 A12 1.92806 0.00012 0.00009 0.00000 0.00010 1.92816 A13 2.14512 0.00020 -0.00002 0.00000 -0.00002 2.14510 A14 2.20984 -0.00031 0.00000 0.00000 0.00001 2.20985 A15 1.96513 0.00063 -0.00058 0.00000 -0.00057 1.96455 A16 1.89834 -0.00002 0.00494 0.00000 0.00494 1.90328 A17 1.85905 -0.00025 -0.00270 0.00000 -0.00270 1.85634 A18 1.93275 -0.00043 -0.00369 0.00000 -0.00369 1.92906 A19 1.91209 -0.00018 0.00090 0.00000 0.00090 1.91299 A20 1.89387 0.00026 0.00128 0.00000 0.00128 1.89515 A21 1.91536 0.00073 0.00347 0.00000 0.00348 1.91884 A22 1.92962 -0.00013 -0.00369 0.00000 -0.00369 1.92593 A23 1.87153 -0.00048 -0.00082 0.00000 -0.00082 1.87071 A24 1.90895 -0.00105 0.00020 0.00000 0.00020 1.90915 A25 1.91393 -0.00006 -0.00105 0.00000 -0.00105 1.91288 A26 1.92417 0.00102 0.00190 0.00000 0.00190 1.92607 A27 1.94613 0.00063 -0.00185 0.00000 -0.00184 1.94429 A28 1.93326 -0.00094 -0.00446 0.00000 -0.00446 1.92879 A29 1.88353 0.00009 0.00178 0.00000 0.00178 1.88532 A30 1.91209 0.00018 0.00052 0.00000 0.00053 1.91262 A31 1.89918 0.00006 0.00355 0.00000 0.00355 1.90272 A32 1.88824 -0.00003 0.00067 0.00000 0.00067 1.88890 A33 1.92646 -0.00038 -0.00349 0.00000 -0.00349 1.92297 A34 1.92404 0.00027 0.00272 0.00000 0.00272 1.92676 A35 1.93037 0.00018 -0.00007 0.00000 -0.00006 1.93031 A36 1.89633 0.00002 0.00110 0.00000 0.00110 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-0.00014 -0.00193 0.00000 -0.00193 2.13599 A75 2.06162 0.00009 0.00155 0.00000 0.00156 2.06318 A76 2.10278 -0.00026 -0.00321 0.00000 -0.00321 2.09958 A77 2.11878 0.00017 0.00165 0.00000 0.00165 2.12043 A78 2.08257 -0.00000 -0.00036 0.00000 -0.00036 2.08221 A79 2.11824 0.00019 0.00183 0.00000 0.00183 2.12007 A80 2.08237 -0.00019 -0.00147 0.00000 -0.00147 2.08091 A81 2.08193 0.00017 0.00098 0.00000 0.00098 2.08291 A82 2.05326 0.00005 -0.00046 0.00000 -0.00046 2.05280 A83 2.14799 -0.00022 -0.00052 0.00000 -0.00052 2.14747 A84 3.14044 0.00008 -0.00092 0.00000 -0.00092 3.13952 A85 3.14623 -0.00027 -0.00180 0.00000 -0.00180 3.14443 D1 0.00802 -0.00037 -0.00515 0.00000 -0.00515 0.00287 D2 3.11072 0.00004 0.00692 0.00000 0.00692 3.11764 D3 0.00196 0.00030 0.00310 0.00000 0.00310 0.00506 D4 -3.11665 0.00015 0.00442 0.00000 0.00442 -3.11223 D5 1.29049 -0.00017 -0.04718 0.00000 -0.04718 1.24331 D6 -0.81670 0.00074 -0.04732 0.00000 -0.04732 -0.86402 D7 -2.91490 -0.00012 -0.04700 0.00000 -0.04700 -2.96190 D8 0.00216 0.00006 0.00134 0.00000 0.00134 0.00350 D9 3.10618 0.00008 -0.00313 0.00000 -0.00315 3.10303 D10 -0.00399 -0.00001 -0.00109 0.00000 -0.00109 -0.00508 D11 -3.12743 -0.00018 -0.00718 0.00000 -0.00718 -3.13461 D12 -3.10396 -0.00003 0.00422 0.00000 0.00422 -3.09974 D13 0.05578 -0.00019 -0.00187 0.00000 -0.00188 0.05390 D14 -1.56698 -0.00005 -0.01479 0.00000 -0.01479 -1.58177 D15 2.56727 0.00008 -0.01324 0.00000 -0.01324 2.55403 D16 0.52916 -0.00007 -0.01578 0.00000 -0.01578 0.51338 D17 1.52888 -0.00002 -0.02049 0.00000 -0.02049 1.50839 D18 -0.62006 0.00012 -0.01894 0.00000 -0.01894 -0.63899 D19 -2.65817 -0.00004 -0.02148 0.00000 -0.02148 -2.67964 D20 0.00030 -0.00009 -0.00122 0.00000 -0.00122 -0.00092 D21 3.13280 0.00002 -0.00036 0.00000 -0.00036 3.13245 D22 -0.00258 0.00008 0.00059 0.00000 0.00060 -0.00199 D23 -3.13491 -0.00003 -0.00029 0.00000 -0.00029 -3.13520 D24 0.00383 -0.00004 0.00031 0.00000 0.00031 0.00415 D25 3.12644 0.00014 0.00669 0.00000 0.00669 3.13313 D26 -0.01571 0.00033 0.00569 0.00000 0.00569 -0.01002 D27 -3.11796 -0.00008 -0.00643 0.00000 -0.00642 -3.12437 D28 0.01748 -0.00010 -0.00326 0.00000 -0.00326 0.01422 D29 -3.13748 -0.00013 -0.00444 0.00000 -0.00444 3.14127 D30 0.93715 -0.00010 -0.02150 0.00000 -0.02150 0.91565 D31 3.05679 -0.00047 -0.02374 0.00000 -0.02374 3.03305 D32 -1.11437 0.00009 -0.02193 0.00000 -0.02193 -1.13631 D33 3.06674 0.00001 -0.01820 0.00000 -0.01820 3.04854 D34 -1.09681 -0.00036 -0.02044 0.00000 -0.02044 -1.11725 D35 1.01522 0.00020 -0.01864 0.00000 -0.01864 0.99658 D36 -1.12811 -0.00005 -0.01835 0.00000 -0.01835 -1.14646 D37 0.99153 -0.00042 -0.02059 0.00000 -0.02059 0.97094 D38 3.10356 0.00014 -0.01879 0.00000 -0.01879 3.08477 D39 -1.09598 0.00077 0.04356 0.00000 0.04356 -1.05243 D40 1.03833 0.00078 0.03983 0.00000 0.03983 1.07816 D41 3.10235 0.00026 0.03916 0.00000 0.03916 3.14151 D42 3.07620 0.00063 0.04145 0.00000 0.04145 3.11765 D43 -1.07267 0.00064 0.03772 0.00000 0.03772 -1.03494 D44 0.99134 0.00012 0.03706 0.00000 0.03706 1.02840 D45 0.97040 0.00073 0.04143 0.00000 0.04143 1.01184 D46 3.10472 0.00074 0.03771 0.00000 0.03770 -3.14076 D47 -1.11445 0.00022 0.03704 0.00000 0.03704 -1.07741 D48 -0.01717 -0.00007 -0.00522 0.00000 -0.00523 -0.02240 D49 3.13322 0.00015 0.00027 0.00000 0.00027 3.13349 D50 2.06154 0.00049 -0.00212 0.00000 -0.00212 2.05941 D51 -1.07125 0.00071 0.00337 0.00000 0.00337 -1.06788 D52 -2.11884 -0.00021 -0.00135 0.00000 -0.00135 -2.12019 D53 1.03156 0.00002 0.00414 0.00000 0.00415 1.03570 D54 1.01867 -0.00049 -0.01079 0.00000 -0.01079 1.00788 D55 3.11374 -0.00053 -0.00992 0.00000 -0.00991 3.10383 D56 -1.08183 -0.00033 -0.00654 0.00000 -0.00653 -1.08836 D57 -1.12778 0.00016 -0.00425 0.00000 -0.00425 -1.13203 D58 0.96729 0.00011 -0.00337 0.00000 -0.00337 0.96392 D59 3.05490 0.00031 0.00001 0.00000 0.00001 3.05491 D60 3.09423 0.00005 -0.00744 0.00000 -0.00745 3.08679 D61 -1.09389 0.00001 -0.00657 0.00000 -0.00657 -1.10045 D62 0.99373 0.00020 -0.00319 0.00000 -0.00319 0.99054 D63 2.38487 -0.00034 -0.00860 0.00000 -0.00860 2.37627 D64 -0.79960 0.00011 0.00466 0.00000 0.00466 -0.79494 D65 -1.74425 -0.00005 -0.01357 0.00000 -0.01357 -1.75782 D66 1.35446 0.00040 -0.00031 0.00000 -0.00031 1.35415 D67 0.32372 0.00011 -0.00860 0.00000 -0.00860 0.31512 D68 -2.86075 0.00057 0.00466 0.00000 0.00466 -2.85610 D69 -0.01112 -0.00018 -0.00066 0.00000 -0.00066 -0.01178 D70 -3.13832 -0.00014 0.00062 0.00000 0.00062 -3.13769 D71 3.10506 -0.00002 -0.00204 0.00000 -0.00204 3.10303 D72 -0.02214 0.00003 -0.00076 0.00000 -0.00076 -0.02289 D73 2.86600 0.00007 -0.00131 0.00000 -0.00131 2.86469 D74 -0.27604 0.00006 -0.00258 0.00000 -0.00258 -0.27862 D75 -0.29073 0.00003 -0.00264 0.00000 -0.00265 -0.29337 D76 2.85042 0.00002 -0.00392 0.00000 -0.00391 2.84651 D77 3.13164 -0.00002 -0.00278 0.00000 -0.00278 3.12886 D78 -0.02660 -0.00007 -0.00509 0.00000 -0.00509 -0.03169 D79 -0.00951 -0.00001 -0.00152 0.00000 -0.00152 -0.01103 D80 3.11543 -0.00006 -0.00383 0.00000 -0.00383 3.11160 D81 -3.13493 0.00003 0.00283 0.00000 0.00283 -3.13210 D82 -0.00320 0.00008 0.00421 0.00000 0.00421 0.00100 D83 0.00623 0.00002 0.00159 0.00000 0.00159 0.00782 D84 3.13796 0.00007 0.00297 0.00000 0.00297 3.14092 D85 0.00659 -0.00001 -0.00001 0.00000 -0.00001 0.00657 D86 3.13915 -0.00002 -0.00053 0.00000 -0.00053 3.13862 D87 -3.11859 0.00004 0.00230 0.00000 0.00230 -3.11630 D88 0.01397 0.00003 0.00178 0.00000 0.00178 0.01575 D89 3.13780 0.00003 0.00176 0.00000 0.00176 3.13956 D90 -0.00030 0.00003 0.00151 0.00000 0.00151 0.00121 D91 0.00524 0.00003 0.00224 0.00000 0.00224 0.00748 D92 -3.13286 0.00004 0.00199 0.00000 0.00199 -3.13087 D93 -3.14103 -0.00002 -0.00169 0.00000 -0.00169 3.14046 D94 0.00520 -0.00005 -0.00260 0.00000 -0.00260 0.00260 D95 -0.00293 -0.00002 -0.00145 0.00000 -0.00145 -0.00438 D96 -3.13988 -0.00005 -0.00235 0.00000 -0.00235 3.14095 D97 -0.00010 -0.00000 -0.00011 0.00000 -0.00012 -0.00021 D98 -3.13179 -0.00004 -0.00147 0.00000 -0.00147 -3.13327 D99 3.13685 0.00002 0.00078 0.00000 0.00078 3.13763 D100 0.00515 -0.00002 -0.00057 0.00000 -0.00057 0.00458 D101 -3.12864 0.00006 0.00252 0.00000 0.00253 -3.12612 D102 0.01561 0.00001 -0.00185 0.00000 -0.00185 0.01376 D103 0.00463 -0.00016 -0.00268 0.00000 -0.00268 0.00195 D104 -3.13431 -0.00020 -0.00705 0.00000 -0.00705 -3.14135 D105 -0.01084 0.00007 -0.00283 0.00000 -0.00283 -0.01366 D106 3.12880 -0.00006 -0.00331 0.00000 -0.00330 3.12549 D107 3.13928 0.00029 0.00251 0.00000 0.00251 -3.14140 D108 -0.00427 0.00016 0.00203 0.00000 0.00203 -0.00225 D109 3.13904 0.00007 0.00159 0.00000 0.00159 3.14063 D110 -0.00220 0.00005 0.00170 0.00000 0.00170 -0.00050 D111 -0.00523 0.00011 0.00600 0.00000 0.00600 0.00077 D112 3.13672 0.00009 0.00611 0.00000 0.00610 -3.14036 D113 3.14104 0.00005 0.00022 0.00000 0.00022 3.14126 D114 0.00130 -0.00004 -0.00116 0.00000 -0.00116 0.00014 D115 -0.00091 0.00006 0.00012 0.00000 0.00012 -0.00080 D116 -3.14065 -0.00003 -0.00126 0.00000 -0.00126 3.14127 D117 0.00137 -0.00007 -0.00082 0.00000 -0.00082 0.00055 D118 -3.13912 -0.00010 -0.00064 0.00000 -0.00064 -3.13975 D119 3.14109 0.00002 0.00058 0.00000 0.00057 -3.14152 D120 0.00060 -0.00001 0.00076 0.00000 0.00076 0.00136 D121 3.14095 -0.00017 -0.00075 0.00000 -0.00075 3.14020 D122 0.00128 -0.00005 -0.00028 0.00000 -0.00028 0.00100 D123 -0.00173 -0.00014 -0.00093 0.00000 -0.00093 -0.00265 D124 -3.14139 -0.00001 -0.00046 0.00000 -0.00046 3.14134 Item Value Threshold Converged? Maximum Force 0.002503 0.000002 NO RMS Force 0.000472 0.000001 NO Maximum Displacement 0.242936 0.000006 NO RMS Displacement 0.057238 0.000004 NO Predicted change in Energy=-1.792160D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.968405 7.948712 6.681716 2 9 0 -2.016369 10.797174 2.802505 3 9 0 2.375747 9.400090 -0.046579 4 8 0 1.081621 8.425658 4.462179 5 7 0 1.120506 11.192433 5.094297 6 7 0 2.114466 10.921134 5.964802 7 7 0 2.729857 12.576487 4.554496 8 7 0 -0.485331 7.381151 6.491146 9 7 0 3.761246 4.234002 11.990627 10 6 0 3.053693 11.775322 5.601204 11 6 0 1.505648 12.176122 4.261660 12 6 0 -0.106717 10.431411 5.114728 13 6 0 -0.055906 9.193641 4.178147 14 6 0 -1.352016 8.339650 4.375268 15 6 0 -1.365495 7.120891 3.445782 16 6 0 -1.471561 7.885497 5.803679 17 6 0 -2.188154 7.257000 8.041212 18 6 0 -0.864882 7.026211 7.767069 19 6 0 2.979320 4.711711 11.275410 20 6 0 0.123163 6.439789 8.682231 21 6 0 -0.116841 6.369769 10.062169 22 6 0 0.813742 5.801737 10.915537 23 6 0 2.015038 5.296508 10.398207 24 6 0 2.270619 5.368933 9.022577 25 6 0 1.330360 5.936152 8.177759 26 6 0 0.061070 9.652878 2.730052 27 6 0 1.179439 9.309243 1.969922 28 6 0 1.287845 9.745928 0.658784 29 6 0 0.314855 10.525396 0.053116 30 6 0 -0.806100 10.874201 0.798452 31 6 0 -0.912330 10.436499 2.108191 32 1 0 4.003994 11.825828 6.115759 33 1 0 0.868851 12.567278 3.480423 34 1 0 0.919053 8.002509 5.326558 35 1 0 -2.212953 8.973249 4.144622 36 1 0 -2.740098 7.040355 8.944648 37 1 0 -1.031659 6.778149 10.479046 38 1 0 0.621271 5.754148 11.981934 39 1 0 3.200623 4.978286 8.623425 40 1 0 1.522365 5.986404 7.111848 41 1 0 1.959496 8.702177 2.412165 42 1 0 0.434497 10.848577 -0.974872 43 1 0 -1.600094 11.480597 0.376781 44 1 0 -0.935899 11.085323 4.839986 45 1 0 -0.248582 10.104566 6.146135 46 1 0 -0.482298 6.502681 3.622191 47 1 0 -2.258153 6.516027 3.623760 48 1 0 -1.367905 7.435526 2.399214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905955 0.000000 3 F 8.714151 5.418468 0.000000 4 O 4.642902 4.239828 4.790947 0.000000 5 N 5.455348 3.904937 5.587194 2.838332 0.000000 6 N 5.931681 5.203776 6.206332 3.090639 1.348828 7 N 7.642746 5.363030 5.602213 4.467055 2.190205 8 N 2.554231 5.255413 7.416450 2.768220 4.365292 9 N 9.341938 12.683756 13.172032 9.023742 10.146558 10 C 7.216379 5.873246 6.164316 4.050518 2.081808 11 C 6.613987 4.054039 5.198496 3.779681 1.345088 12 C 4.099818 3.021081 5.819394 2.420952 1.444177 13 C 4.037371 2.882208 4.878920 1.401584 2.493681 14 C 2.843458 2.992386 5.879922 2.436706 3.843012 15 C 3.704845 3.788469 5.602520 2.953617 5.047302 16 C 1.736516 4.216838 7.163888 2.934303 4.261204 17 C 1.713326 6.325061 9.530708 4.986649 5.926143 18 C 2.540434 6.339793 8.785788 4.082845 5.333186 19 C 8.182642 11.566326 12.269174 7.988416 9.146644 20 C 3.979535 7.624669 9.488395 4.761424 6.037846 21 C 4.695949 8.712798 10.843553 6.084643 7.033411 22 C 6.069545 9.939075 11.642852 6.971554 7.939807 23 C 6.758787 10.208049 11.227780 6.774901 7.980825 24 C 6.291444 9.302331 9.925264 5.617341 7.118096 25 C 4.976739 7.982700 8.985068 4.479403 6.097563 26 C 5.262847 2.372850 3.623715 2.355388 3.013684 27 C 6.423135 3.622198 2.346419 2.646060 3.648507 28 C 7.590874 4.076578 1.341891 4.031309 4.668422 29 C 7.833099 3.614914 2.350219 4.943345 5.148545 30 C 6.917142 2.342416 3.607108 4.793928 4.718832 31 C 5.597649 1.353167 4.065541 3.682469 3.690622 32 H 7.997917 6.948421 6.819811 4.778676 3.123951 33 H 6.804702 3.452150 4.974089 4.261705 2.134976 34 H 4.117242 4.774693 5.739843 0.976030 3.204706 35 H 2.838527 2.273021 6.229328 3.354835 4.115655 36 H 2.449101 7.236256 10.610484 6.051209 6.853409 37 H 4.420511 8.720751 11.369863 6.586572 7.287883 38 H 6.767140 10.800518 12.690793 7.993473 8.789979 39 H 7.116922 9.744721 9.767382 5.804354 7.442933 40 H 4.919622 7.364549 7.976502 3.628356 5.597744 41 H 6.563611 4.510973 2.589550 2.247150 3.754878 42 H 8.866358 4.503105 2.593895 5.987556 6.117488 43 H 7.355182 2.554307 4.507222 5.763221 5.453409 44 H 4.166699 2.324172 6.138854 3.359604 2.074837 45 H 3.511694 3.845080 6.762625 2.724680 2.040642 46 H 4.199098 4.633349 5.479350 2.617109 5.170092 47 H 3.450818 4.365907 6.577403 3.937477 5.953704 48 H 4.600521 3.447292 4.884295 3.352068 5.250716 6 7 8 9 10 6 N 0.000000 7 N 2.260058 0.000000 8 N 4.423512 6.409334 0.000000 9 N 9.150966 11.223051 7.627730 0.000000 10 C 1.320602 1.357325 5.711868 9.909434 0.000000 11 C 2.201442 1.320883 5.650341 11.309374 2.086015 12 C 2.428190 3.600189 3.367783 10.032298 3.468565 13 C 3.299527 4.398381 2.969763 10.010171 4.284830 14 C 4.605125 5.885966 2.479274 10.049651 5.719881 15 C 5.735628 6.911200 3.180670 10.374583 6.770435 16 C 4.701131 6.420105 1.303697 8.887858 5.970733 17 C 6.020788 8.039960 2.306019 7.754467 7.337972 18 C 5.224471 7.351757 1.377686 6.858275 6.526887 19 C 8.216292 10.348314 6.482199 1.162390 9.060726 20 C 5.606438 7.841690 2.461154 5.389493 6.822657 21 C 6.517827 8.772770 3.729730 4.829080 7.692367 22 C 7.239467 9.488497 4.874154 3.507334 8.303206 23 C 7.162498 9.362586 5.085539 2.591132 8.128043 24 C 6.340449 8.492554 4.248815 3.509894 7.304849 25 C 5.510177 7.692898 2.868697 4.831613 6.610932 26 C 4.035903 4.358727 4.427768 11.349616 4.658763 27 C 4.408122 4.445076 5.189457 11.525552 4.772901 28 C 5.497113 5.026732 6.538561 12.841718 5.627093 29 C 6.192192 5.504691 7.209355 13.927075 6.312275 30 C 5.934904 5.432186 6.686633 13.791943 6.227074 31 C 4.926441 4.881545 5.359830 12.568844 5.451873 32 H 2.100375 2.150455 6.328515 9.602543 1.081846 33 H 3.230091 2.148735 6.147697 12.256958 3.146178 34 H 3.217878 4.979594 1.927342 8.166366 4.343528 35 H 5.082703 6.130473 3.320486 10.941267 6.140913 36 H 6.892511 8.935468 3.349595 7.708507 8.195520 37 H 6.887730 9.103297 4.070065 5.632894 8.090438 38 H 8.070517 10.303266 5.832706 3.488605 9.104117 39 H 6.600413 8.631944 4.889441 3.493753 7.440102 40 H 5.100770 7.171282 2.522189 5.646768 6.175645 41 H 4.191541 4.493697 4.935623 10.721839 4.561957 42 H 7.140493 6.231233 8.283149 14.930641 7.138895 43 H 6.733271 6.115779 7.445375 14.701651 7.002799 44 H 3.255287 3.967725 4.080469 10.960632 4.119757 45 H 2.506722 4.185069 2.755372 9.203279 3.740774 46 H 5.635045 6.933848 3.000437 9.653253 6.649847 47 H 6.633645 7.904157 3.480408 10.556764 7.732152 48 H 6.081923 6.918553 4.186383 11.338129 6.974030 11 12 13 14 15 11 C 0.000000 12 C 2.524175 0.000000 13 C 3.367583 1.553010 0.000000 14 C 4.785151 2.544216 1.564628 0.000000 15 C 5.870645 3.915283 2.558842 1.532807 0.000000 16 C 5.445278 2.969702 2.521443 1.503630 2.481038 17 C 7.219899 4.793076 4.818749 3.912851 4.670468 18 C 6.665499 4.382364 4.269960 3.669705 4.351217 19 C 10.348035 8.955032 8.925886 8.918204 9.272790 20 C 7.372803 5.358448 5.282285 4.933108 5.486382 21 C 8.366129 6.401110 6.526844 6.143853 6.774946 22 C 9.240433 7.478670 7.593006 7.342114 7.892179 23 C 9.232864 7.667087 7.626638 7.541456 7.943084 24 C 8.342022 6.822880 6.596182 6.598949 6.884136 25 C 7.369110 5.626252 5.341336 5.237450 5.573405 26 C 3.286242 2.514149 1.523667 2.535373 2.993045 27 C 3.684762 3.578165 2.532923 3.624095 3.666570 28 C 4.351322 4.719124 3.807440 4.770612 4.658153 29 C 4.674904 5.080007 4.350507 5.122201 5.091602 30 C 4.362682 4.394934 3.848300 4.417645 4.626945 31 C 3.675641 3.112604 2.561811 3.119253 3.603854 32 H 3.130834 4.454705 5.212056 6.623412 7.622114 33 H 1.081131 2.860877 3.566990 4.858585 5.886989 34 H 4.347085 2.645116 1.920466 2.485230 3.087673 35 H 4.909184 2.739266 2.168537 1.093553 2.153553 36 H 8.144497 5.753455 5.878866 4.949159 5.668645 37 H 8.615795 6.555742 6.818213 6.308488 7.049519 38 H 10.080997 8.340580 8.554986 8.272850 8.870237 39 H 8.585265 7.279150 6.937918 7.076166 7.228290 40 H 6.814430 5.138140 4.624274 4.613968 4.802794 41 H 3.961679 3.816193 2.724348 3.866692 3.824186 42 H 5.507360 6.127819 5.434419 6.173357 6.056220 43 H 5.022119 5.077313 4.697346 5.090677 5.336744 44 H 2.735956 1.091159 2.188807 2.815641 4.224343 45 H 3.304529 1.091216 2.177128 2.732850 4.176328 46 H 6.045559 4.219437 2.780677 2.167484 1.092401 47 H 6.827137 4.709766 3.510963 2.170587 1.092875 48 H 5.848014 4.235557 2.824343 2.173127 1.092844 16 17 18 19 20 16 C 0.000000 17 C 2.432092 0.000000 18 C 2.227405 1.370936 0.000000 19 C 7.734539 6.606158 5.695898 0.000000 20 C 3.594339 2.533954 1.468892 4.227111 0.000000 21 C 4.718838 3.026843 2.501593 3.715821 1.402403 22 C 5.974593 4.403512 3.772263 2.450998 2.423153 23 C 6.322098 5.202478 4.267166 1.428745 2.798367 24 C 5.540606 4.940499 3.762212 2.451419 2.423662 25 C 4.157760 3.760748 2.485153 3.716687 1.401951 26 C 3.862613 6.245612 5.755719 10.293418 6.764335 27 C 4.873658 7.239679 6.557316 10.534182 7.375946 28 C 6.127436 8.530978 7.909413 11.870854 8.755726 29 C 6.574901 8.986498 8.552259 12.916586 9.549374 30 C 5.867494 8.212904 7.960660 12.730764 9.092937 31 C 4.525150 6.851108 6.607209 11.487212 7.762985 32 H 6.753169 7.932480 7.033427 8.847746 7.117375 33 H 5.726615 7.638399 7.216965 11.266137 8.072235 34 H 2.440568 4.192835 3.176739 7.103724 3.786301 35 H 2.117861 4.257880 4.327860 9.796354 5.697873 36 H 3.491294 1.080636 2.214346 6.600513 2.937312 37 H 4.824810 2.740404 2.728401 4.581737 2.162555 38 H 6.862465 5.067615 4.646707 2.673247 3.406796 39 H 6.183215 5.879662 4.632027 2.674521 3.407376 40 H 3.779081 4.030643 2.685044 4.591602 2.151610 41 H 4.893004 7.139867 6.281796 9.773483 6.914061 42 H 7.639480 10.053233 9.629143 13.935805 10.620450 43 H 6.510951 8.770866 8.660164 13.622370 9.867109 44 H 3.384453 5.145099 5.004922 9.867449 6.120902 45 H 2.556799 3.932161 3.533203 8.112441 4.472199 46 H 2.765811 4.796529 4.195291 8.588489 5.096522 47 H 2.691881 4.479713 4.400966 9.446398 5.591476 48 H 3.435637 5.704106 5.406888 10.252044 6.533841 21 22 23 24 25 21 C 0.000000 22 C 1.384516 0.000000 23 C 2.410336 1.402141 0.000000 24 C 2.789694 2.427573 1.401044 0.000000 25 C 2.415247 2.789335 2.410045 1.385475 0.000000 26 C 8.035571 9.077443 9.033081 7.926548 6.715852 27 C 8.706625 9.615632 9.372100 8.152096 7.066666 28 C 10.089363 10.999200 10.732311 9.490888 8.429187 29 C 10.846047 11.855549 11.715494 10.529262 9.386279 30 C 10.323829 11.432812 11.455338 10.363899 9.132523 31 C 8.968660 10.100975 10.183976 9.144404 7.881779 32 H 7.894556 8.336980 8.057749 7.290107 6.788847 33 H 9.093959 10.052687 10.101167 9.192203 8.139398 34 H 5.115166 6.007593 5.851944 4.735294 3.545188 35 H 6.796261 8.066268 8.396527 7.542411 6.168081 36 H 2.929166 4.248336 5.269265 5.282709 4.286725 37 H 1.085105 2.132935 3.388829 3.874562 3.403530 38 H 2.146927 1.084672 2.158753 3.409771 3.873975 39 H 3.874504 3.410140 2.157945 1.084820 2.148024 40 H 3.396816 3.873539 3.393942 2.142905 1.084232 41 H 8.262800 9.057187 8.682081 7.409781 6.425635 42 H 11.923924 12.922703 12.754235 11.547590 10.426176 43 H 11.051124 12.212348 12.318324 11.273182 10.009180 44 H 7.083679 8.239530 8.550569 7.775149 6.541454 45 H 5.413076 6.510766 6.805991 6.086585 4.898595 46 H 6.451708 7.440695 7.321607 6.166694 4.935574 47 H 6.786731 7.944606 8.101884 7.139526 5.826885 48 H 7.837212 8.941847 8.944473 7.834450 6.551362 26 27 28 29 30 26 C 0.000000 27 C 1.395217 0.000000 28 C 2.409105 1.386192 0.000000 29 C 2.826956 2.429131 1.386042 0.000000 30 C 2.444318 2.786359 2.382669 1.390586 0.000000 31 C 1.395808 2.380193 2.723681 2.395249 1.385021 32 H 5.633060 5.612422 6.440655 7.215020 7.233005 33 H 3.115974 3.604563 4.012134 4.027732 3.586773 34 H 3.194009 3.611421 4.996362 5.877006 5.632629 35 H 2.762985 4.043580 5.000369 5.053652 4.097525 36 H 7.300207 8.316094 9.602083 10.026843 9.208650 37 H 8.336968 9.148803 10.517859 11.160420 10.513916 38 H 10.055409 10.639109 12.024657 12.851280 12.382351 39 H 8.151101 8.192160 9.477586 10.608878 10.585171 40 H 5.897334 6.131742 7.472018 8.478574 8.316927 41 H 2.146836 1.082865 2.148226 3.405009 3.869144 42 H 3.910959 3.405334 2.147759 1.084214 2.164351 43 H 3.411438 3.870230 3.380650 2.164301 1.084412 44 H 2.738186 3.983263 4.921531 4.979159 4.049126 45 H 3.459701 4.484701 5.709663 6.133468 5.431471 46 H 3.318871 3.656248 4.736437 5.436542 5.214262 47 H 4.002168 4.728031 5.638923 5.953563 5.393005 48 H 2.658585 3.191248 3.926838 4.228848 3.834390 31 32 33 34 35 31 C 0.000000 32 H 6.493156 0.000000 33 H 3.097717 4.162195 0.000000 34 H 4.431271 4.975687 4.924211 0.000000 35 H 2.824849 7.118498 4.780766 3.485509 0.000000 36 H 7.849311 8.739916 8.569081 5.235045 5.201366 37 H 9.136136 8.359135 9.279369 5.643799 6.807265 38 H 11.034816 9.095060 10.897511 7.031204 8.934143 39 H 9.442285 7.336390 9.459410 5.022034 8.082464 40 H 7.125144 6.422581 7.544683 2.759697 5.628346 41 H 3.368628 5.258685 4.155681 3.172656 4.525950 42 H 3.389547 7.998336 4.795024 6.931300 6.060946 43 H 2.135635 8.028752 4.112075 6.553128 4.567167 44 H 2.807887 5.155433 2.702171 3.630611 2.564226 45 H 4.105574 4.587817 3.797318 2.540418 3.024019 46 H 4.236985 7.394632 6.214905 2.667984 3.061340 47 H 4.413422 8.580124 6.812954 3.899204 2.512226 48 H 3.049276 7.870499 5.701489 3.757791 2.474904 36 37 38 39 40 36 H 0.000000 37 H 2.311253 0.000000 38 H 4.709377 2.457524 0.000000 39 H 6.296625 4.959340 4.305184 0.000000 40 H 4.757999 4.299758 4.958191 2.473402 0.000000 41 H 8.217126 8.816091 10.102584 7.347620 5.445505 42 H 11.089521 12.243784 13.923610 11.586159 9.498380 43 H 9.717186 11.157593 13.130356 11.547037 9.235639 44 H 6.038638 7.096472 9.047300 8.289821 6.099459 45 H 4.840322 5.518368 7.330712 6.656781 4.585643 46 H 5.806488 6.884340 8.465428 6.395313 4.057452 47 H 5.368337 6.969071 8.873028 7.560393 5.171032 48 H 6.699387 8.113501 9.930377 8.102487 5.715115 41 42 43 44 45 41 H 0.000000 42 H 4.290067 0.000000 43 H 4.953088 2.523089 0.000000 44 H 4.467326 5.978846 4.529635 0.000000 45 H 4.559039 7.192280 6.083214 1.772093 0.000000 46 H 3.502043 6.392207 6.046635 4.763337 4.404372 47 H 4.902630 6.867952 5.968490 4.909789 4.824766 48 H 3.560361 5.126599 4.528437 4.411917 4.734562 46 47 48 46 H 0.000000 47 H 1.775906 0.000000 48 H 1.774873 1.771309 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2309684 0.0724861 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 3122.7090877947 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= -0.000990 0.004069 -0.003138 Rot= 1.000000 -0.000033 -0.000061 -0.000186 Ang= -0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 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 3.55D-15 for 1094. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 3008 2538. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1094. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 2810 2688. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74862872 A.U. after 10 cycles NFock= 10 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 0.000229383 0.000188345 -0.000051365 2 9 0.000155932 0.000188375 0.000025220 3 9 0.000228199 -0.000081581 -0.000133619 4 8 0.000242481 0.000400975 0.000211203 5 7 0.000723217 0.000002085 0.000304432 6 7 -0.000071767 -0.000401686 0.000169005 7 7 0.000185308 0.000210904 -0.000145585 8 7 0.000318356 0.000208685 -0.000027159 9 7 -0.000008532 0.000098717 -0.000108047 10 6 -0.000639537 0.000130152 -0.000356258 11 6 -0.000223497 -0.000051921 0.000251725 12 6 0.000059246 -0.000256975 -0.000294785 13 6 -0.000509519 0.000071785 -0.000120438 14 6 0.000351565 0.000145653 0.000155090 15 6 0.000029279 -0.000037131 0.000078415 16 6 -0.000684840 -0.000066270 -0.000064380 17 6 0.000005900 -0.000100728 -0.000142152 18 6 0.000200225 -0.000007794 -0.000014880 19 6 0.000049965 -0.000204052 0.000247959 20 6 0.000147475 -0.000041747 -0.000035489 21 6 0.000022564 -0.000009469 -0.000232156 22 6 0.000227339 -0.000087369 -0.000075066 23 6 -0.000080835 0.000106027 -0.000065261 24 6 -0.000026768 -0.000016382 0.000193007 25 6 -0.000305824 0.000142587 0.000045227 26 6 -0.000092315 -0.000257685 -0.000132994 27 6 0.000068845 0.000049948 0.000095862 28 6 -0.000457273 0.000207973 0.000265994 29 6 0.000264729 -0.000123080 -0.000161250 30 6 -0.000034134 -0.000042392 0.000124494 31 6 -0.000128474 0.000151112 0.000025022 32 1 -0.000050895 -0.000021144 -0.000023271 33 1 0.000075717 0.000037377 -0.000077711 34 1 -0.000111838 -0.000547683 0.000136693 35 1 0.000050581 0.000020576 0.000005010 36 1 -0.000036274 0.000022744 -0.000059166 37 1 -0.000014989 0.000002791 -0.000022065 38 1 0.000043110 -0.000015102 -0.000020174 39 1 -0.000032784 0.000014112 0.000048660 40 1 -0.000014251 0.000022581 -0.000020709 41 1 0.000005368 -0.000005999 -0.000026660 42 1 -0.000037628 0.000012036 0.000037897 43 1 0.000000402 0.000002050 -0.000012442 44 1 -0.000028415 0.000161443 -0.000194297 45 1 -0.000064222 -0.000066172 0.000128754 46 1 0.000006938 -0.000042484 -0.000014384 47 1 -0.000033156 -0.000070470 0.000021648 48 1 -0.000004358 -0.000043721 0.000060449 ------------------------------------------------------------------- Cartesian Forces: Max 0.000723217 RMS 0.000184463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000723916 RMS 0.000151270 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= -1.69D-04 DEPred=-1.79D-04 R= 9.45D-01 TightC=F SS= 1.41D+00 RLast= 1.69D-01 DXNew= 4.2426D-01 5.0579D-01 Trust test= 9.45D-01 RLast= 1.69D-01 DXMaxT set to 4.24D-01 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00242 0.00333 0.00509 0.00703 0.00849 Eigenvalues --- 0.01112 0.01177 0.01295 0.01493 0.01649 Eigenvalues --- 0.01704 0.01720 0.01759 0.01802 0.01936 Eigenvalues --- 0.02014 0.02080 0.02087 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 0.02355 0.02480 Eigenvalues --- 0.02494 0.02532 0.02561 0.04208 0.04509 Eigenvalues --- 0.04928 0.05388 0.05459 0.05596 0.05628 Eigenvalues --- 0.05902 0.06715 0.07249 0.09576 0.12688 Eigenvalues --- 0.15653 0.15995 0.15997 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16037 0.16414 0.16576 Eigenvalues --- 0.17508 0.18747 0.20099 0.21902 0.22030 Eigenvalues --- 0.22342 0.22810 0.23178 0.23511 0.23708 Eigenvalues --- 0.23758 0.24257 0.24624 0.24866 0.24991 Eigenvalues --- 0.24999 0.24999 0.25000 0.25000 0.25114 Eigenvalues --- 0.26038 0.26336 0.27437 0.29174 0.29558 Eigenvalues --- 0.30693 0.30880 0.33457 0.34226 0.34433 Eigenvalues --- 0.34490 0.34561 0.34614 0.34655 0.35335 Eigenvalues --- 0.35411 0.35419 0.35454 0.35477 0.35501 Eigenvalues --- 0.35610 0.35712 0.35834 0.35853 0.35956 Eigenvalues --- 0.36656 0.39323 0.41079 0.41730 0.42453 Eigenvalues --- 0.42961 0.43090 0.45036 0.45513 0.45924 Eigenvalues --- 0.46743 0.46779 0.47006 0.47065 0.47638 Eigenvalues --- 0.47819 0.48133 0.48215 0.49308 0.52228 Eigenvalues --- 0.52261 0.53969 0.54426 0.56942 0.59356 Eigenvalues --- 0.62640 0.63805 1.26722 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-7.68346983D-05. DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -0.62849 -0.46479 -0.22276 -0.68396 Iteration 1 RMS(Cart)= 0.02091524 RMS(Int)= 0.00011061 Iteration 2 RMS(Cart)= 0.00017523 RMS(Int)= 0.00000547 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000547 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28154 -0.00035 -0.00018 -0.00257 -0.00275 3.27879 R2 3.23772 0.00003 -0.00025 0.00014 -0.00012 3.23760 R3 2.55711 -0.00006 -0.00032 -0.00059 -0.00090 2.55621 R4 2.53581 0.00028 0.00060 0.00150 0.00210 2.53790 R5 2.64861 0.00026 0.00055 0.00131 0.00186 2.65047 R6 1.84443 0.00038 0.00029 0.00254 0.00284 1.84727 R7 2.54892 -0.00034 0.00028 -0.00136 -0.00108 2.54783 R8 2.54185 -0.00004 -0.00054 -0.00034 -0.00088 2.54097 R9 2.72910 -0.00005 0.00062 0.00070 0.00131 2.73041 R10 2.49558 0.00004 0.00006 0.00007 0.00013 2.49571 R11 2.56497 -0.00006 0.00008 -0.00001 0.00007 2.56504 R12 2.49611 -0.00022 0.00076 -0.00043 0.00032 2.49643 R13 2.46363 0.00009 0.00014 0.00089 0.00103 2.46466 R14 2.60345 -0.00020 0.00011 -0.00015 -0.00005 2.60340 R15 2.19660 -0.00011 0.00012 0.00001 0.00014 2.19673 R16 2.04439 -0.00006 0.00013 -0.00035 -0.00023 2.04417 R17 2.04304 0.00003 -0.00004 -0.00005 -0.00010 2.04295 R18 2.93476 -0.00035 -0.00003 -0.00122 -0.00125 2.93351 R19 2.06199 0.00017 -0.00019 0.00032 0.00013 2.06212 R20 2.06210 0.00015 -0.00010 0.00008 -0.00002 2.06208 R21 2.95672 -0.00051 -0.00031 -0.00098 -0.00129 2.95543 R22 2.87931 -0.00007 0.00021 -0.00167 -0.00146 2.87785 R23 2.89659 0.00007 0.00000 0.00022 0.00022 2.89681 R24 2.84145 -0.00046 -0.00004 -0.00028 -0.00032 2.84113 R25 2.06652 -0.00003 -0.00016 -0.00006 -0.00022 2.06630 R26 2.06434 0.00003 0.00006 0.00006 0.00012 2.06446 R27 2.06523 0.00007 -0.00010 0.00027 0.00017 2.06541 R28 2.06518 -0.00007 0.00001 -0.00020 -0.00019 2.06499 R29 2.59069 0.00011 0.00005 -0.00005 -0.00001 2.59069 R30 2.04211 -0.00004 0.00007 -0.00016 -0.00009 2.04201 R31 2.77580 -0.00003 -0.00004 0.00013 0.00009 2.77589 R32 2.69994 0.00016 -0.00023 0.00034 0.00011 2.70005 R33 2.65016 -0.00017 0.00025 -0.00037 -0.00012 2.65004 R34 2.64930 -0.00030 0.00029 -0.00067 -0.00038 2.64892 R35 2.61636 0.00013 -0.00003 0.00047 0.00044 2.61680 R36 2.05055 0.00001 -0.00007 -0.00008 -0.00015 2.05040 R37 2.64966 -0.00025 0.00024 -0.00074 -0.00050 2.64916 R38 2.04973 -0.00003 -0.00001 -0.00018 -0.00019 2.04954 R39 2.64759 -0.00013 0.00020 -0.00034 -0.00014 2.64745 R40 2.61817 0.00016 -0.00005 0.00057 0.00051 2.61868 R41 2.05001 -0.00005 0.00001 -0.00027 -0.00026 2.04976 R42 2.04890 0.00002 -0.00000 0.00001 0.00001 2.04891 R43 2.63658 -0.00010 0.00014 -0.00047 -0.00032 2.63626 R44 2.63770 0.00009 0.00003 0.00023 0.00026 2.63795 R45 2.61952 -0.00009 -0.00003 -0.00050 -0.00052 2.61900 R46 2.04632 -0.00000 -0.00002 0.00012 0.00010 2.04642 R47 2.61924 -0.00016 -0.00003 -0.00047 -0.00050 2.61874 R48 2.62783 0.00010 -0.00003 0.00041 0.00038 2.62821 R49 2.04887 -0.00004 0.00002 -0.00015 -0.00012 2.04874 R50 2.61731 -0.00003 0.00006 0.00006 0.00012 2.61743 R51 2.04924 0.00001 -0.00002 -0.00000 -0.00002 2.04922 A1 1.56476 -0.00017 0.00008 -0.00014 -0.00006 1.56470 A2 1.85651 0.00025 -0.00091 -0.00147 -0.00238 1.85413 A3 1.91304 0.00032 -0.00027 0.00281 0.00253 1.91557 A4 2.10724 0.00015 0.00075 0.00067 0.00142 2.10866 A5 2.26198 -0.00047 -0.00046 -0.00331 -0.00378 2.25820 A6 1.78883 -0.00049 0.00084 -0.00479 -0.00395 1.78488 A7 1.78562 -0.00036 0.00054 -0.00378 -0.00324 1.78238 A8 1.96019 -0.00009 -0.00035 0.00068 0.00034 1.96053 A9 2.00912 0.00048 -0.00096 0.00519 0.00423 2.01335 A10 2.12231 -0.00026 0.00047 -0.00286 -0.00239 2.11992 A11 2.15173 -0.00023 0.00050 -0.00233 -0.00183 2.14989 A12 1.92816 0.00005 -0.00014 0.00057 0.00042 1.92859 A13 2.14510 0.00008 -0.00015 0.00101 0.00085 2.14595 A14 2.20985 -0.00013 0.00031 -0.00160 -0.00130 2.20855 A15 1.96455 0.00026 -0.00034 0.00230 0.00196 1.96651 A16 1.90328 -0.00017 -0.00042 -0.00254 -0.00296 1.90032 A17 1.85634 -0.00001 0.00069 -0.00031 0.00038 1.85672 A18 1.92906 -0.00004 0.00028 0.00100 0.00128 1.93034 A19 1.91299 -0.00012 0.00011 -0.00143 -0.00132 1.91166 A20 1.89515 0.00008 -0.00031 0.00090 0.00059 1.89574 A21 1.91884 0.00012 -0.00031 -0.00138 -0.00169 1.91714 A22 1.92593 -0.00020 -0.00070 0.00154 0.00083 1.92675 A23 1.87071 0.00002 0.00072 -0.00064 0.00009 1.87080 A24 1.90915 -0.00018 -0.00041 -0.00056 -0.00097 1.90818 A25 1.91288 -0.00012 0.00010 0.00098 0.00108 1.91396 A26 1.92607 0.00036 0.00063 0.00005 0.00068 1.92675 A27 1.94429 0.00036 0.00014 0.00127 0.00139 1.94568 A28 1.92879 -0.00056 -0.00101 -0.00084 -0.00185 1.92694 A29 1.88532 0.00008 0.00049 -0.00011 0.00039 1.88570 A30 1.91262 0.00003 0.00011 -0.00114 -0.00105 1.91157 A31 1.90272 -0.00009 0.00003 0.00021 0.00023 1.90295 A32 1.88890 0.00018 0.00029 0.00064 0.00093 1.88984 A33 1.92297 0.00004 0.00038 0.00069 0.00107 1.92403 A34 1.92676 0.00001 -0.00041 0.00000 -0.00041 1.92636 A35 1.93031 0.00003 0.00011 -0.00016 -0.00006 1.93025 A36 1.89744 -0.00004 -0.00013 -0.00047 -0.00059 1.89684 A37 1.89585 -0.00003 0.00024 0.00008 0.00031 1.89616 A38 1.88967 -0.00001 -0.00017 -0.00016 -0.00034 1.88934 A39 1.98180 0.00025 0.00017 0.00013 0.00028 1.98208 A40 2.13871 0.00048 0.00047 0.00269 0.00313 2.14184 A41 2.16234 -0.00072 -0.00055 -0.00282 -0.00340 2.15895 A42 1.92715 0.00013 -0.00010 0.00093 0.00082 1.92797 A43 2.10797 -0.00013 -0.00018 -0.00117 -0.00135 2.10661 A44 2.24776 -0.00000 0.00029 0.00034 0.00063 2.24839 A45 1.99078 -0.00013 0.00022 -0.00162 -0.00141 1.98937 A46 2.08811 0.00001 -0.00008 0.00098 0.00091 2.08902 A47 2.20419 0.00012 -0.00013 0.00064 0.00050 2.20469 A48 2.11515 0.00004 -0.00018 -0.00031 -0.00049 2.11466 A49 2.09259 0.00003 -0.00004 0.00075 0.00071 2.09330 A50 2.07544 -0.00007 0.00022 -0.00044 -0.00022 2.07522 A51 2.10825 0.00006 -0.00013 0.00034 0.00021 2.10846 A52 2.09846 -0.00005 0.00027 -0.00024 0.00003 2.09849 A53 2.07632 -0.00000 -0.00013 -0.00010 -0.00024 2.07608 A54 2.09010 0.00004 -0.00024 0.00005 -0.00019 2.08991 A55 2.09985 0.00002 -0.00028 -0.00002 -0.00030 2.09955 A56 2.09320 -0.00007 0.00053 -0.00004 0.00049 2.09368 A57 2.09347 0.00004 -0.00019 0.00017 -0.00001 2.09345 A58 2.09540 0.00009 -0.00033 0.00009 -0.00023 2.09517 A59 2.09431 -0.00013 0.00051 -0.00027 0.00025 2.09456 A60 2.08986 0.00008 -0.00038 0.00014 -0.00024 2.08962 A61 2.09329 -0.00007 0.00051 -0.00007 0.00044 2.09373 A62 2.10003 -0.00001 -0.00013 -0.00007 -0.00019 2.09983 A63 2.10835 0.00001 0.00002 0.00018 0.00021 2.10856 A64 2.08242 -0.00003 0.00031 0.00033 0.00064 2.08306 A65 2.09238 0.00002 -0.00033 -0.00051 -0.00085 2.09154 A66 2.10029 -0.00016 0.00033 -0.00110 -0.00078 2.09951 A67 2.14016 0.00012 -0.00008 0.00053 0.00043 2.14059 A68 2.04266 0.00004 -0.00021 0.00052 0.00030 2.04296 A69 2.09487 -0.00003 0.00001 -0.00052 -0.00050 2.09436 A70 2.08633 0.00004 0.00025 0.00062 0.00086 2.08719 A71 2.10199 -0.00001 -0.00025 -0.00010 -0.00036 2.10163 A72 2.07077 -0.00008 -0.00023 -0.00077 -0.00100 2.06976 A73 2.07643 -0.00004 0.00005 -0.00009 -0.00005 2.07638 A74 2.13599 0.00011 0.00019 0.00086 0.00105 2.13704 A75 2.06318 -0.00007 -0.00017 -0.00058 -0.00074 2.06243 A76 2.09958 0.00008 0.00035 0.00105 0.00140 2.10098 A77 2.12043 -0.00001 -0.00018 -0.00048 -0.00066 2.11977 A78 2.08221 0.00003 0.00003 0.00023 0.00026 2.08247 A79 2.12007 -0.00003 -0.00021 -0.00049 -0.00071 2.11936 A80 2.08091 -0.00000 0.00018 0.00026 0.00045 2.08135 A81 2.08291 0.00007 -0.00018 0.00005 -0.00013 2.08279 A82 2.05280 0.00002 0.00003 0.00046 0.00048 2.05328 A83 2.14747 -0.00008 0.00015 -0.00051 -0.00036 2.14711 A84 3.13952 0.00013 0.00055 0.00431 0.00486 3.14439 A85 3.14443 -0.00013 -0.00070 -0.00233 -0.00303 3.14140 D1 0.00287 -0.00013 -0.00023 -0.00357 -0.00380 -0.00093 D2 3.11764 -0.00004 0.00077 -0.00389 -0.00313 3.11452 D3 0.00506 0.00011 0.00015 0.00412 0.00427 0.00933 D4 -3.11223 0.00003 -0.00028 0.00037 0.00010 -3.11213 D5 1.24331 0.00017 0.00537 0.02221 0.02758 1.27089 D6 -0.86402 0.00044 0.00654 0.02281 0.02935 -0.83467 D7 -2.96190 0.00011 0.00575 0.02225 0.02799 -2.93391 D8 0.00350 0.00003 -0.00010 0.00049 0.00038 0.00388 D9 3.10303 0.00004 -0.00001 0.00439 0.00441 3.10744 D10 -0.00508 -0.00001 0.00028 -0.00067 -0.00039 -0.00547 D11 -3.13461 -0.00002 0.00071 0.00094 0.00164 -3.13297 D12 -3.09974 -0.00005 0.00010 -0.00517 -0.00505 -3.10479 D13 0.05390 -0.00006 0.00053 -0.00356 -0.00302 0.05089 D14 -1.58177 0.00004 0.00103 0.00867 0.00970 -1.57207 D15 2.55403 0.00004 0.00121 0.00766 0.00887 2.56290 D16 0.51338 0.00004 0.00141 0.00805 0.00946 0.52284 D17 1.50839 0.00009 0.00118 0.01364 0.01482 1.52321 D18 -0.63899 0.00009 0.00136 0.01262 0.01398 -0.62501 D19 -2.67964 0.00008 0.00156 0.01301 0.01458 -2.66507 D20 -0.00092 -0.00004 -0.00010 -0.00017 -0.00027 -0.00119 D21 3.13245 0.00001 -0.00000 0.00048 0.00048 3.13292 D22 -0.00199 0.00003 0.00027 -0.00020 0.00006 -0.00193 D23 -3.13520 -0.00001 0.00016 -0.00086 -0.00070 -3.13590 D24 0.00415 -0.00001 -0.00031 0.00050 0.00019 0.00434 D25 3.13313 0.00000 -0.00076 -0.00116 -0.00191 3.13122 D26 -0.01002 0.00011 0.00024 0.00196 0.00221 -0.00781 D27 -3.12437 -0.00001 -0.00075 0.00218 0.00141 -3.12296 D28 0.01422 -0.00002 -0.00013 0.00132 0.00119 0.01540 D29 3.14127 -0.00002 0.00014 0.00128 0.00142 -3.14049 D30 0.91565 0.00014 0.00626 -0.01134 -0.00508 0.91056 D31 3.03305 -0.00014 0.00491 -0.01066 -0.00575 3.02730 D32 -1.13631 0.00012 0.00550 -0.01034 -0.00484 -1.14114 D33 3.04854 0.00007 0.00569 -0.01228 -0.00660 3.04194 D34 -1.11725 -0.00021 0.00434 -0.01160 -0.00726 -1.12451 D35 0.99658 0.00005 0.00493 -0.01128 -0.00635 0.99023 D36 -1.14646 0.00007 0.00555 -0.01145 -0.00591 -1.15237 D37 0.97094 -0.00021 0.00420 -0.01077 -0.00657 0.96437 D38 3.08477 0.00005 0.00478 -0.01045 -0.00566 3.07911 D39 -1.05243 0.00005 -0.00228 0.00329 0.00102 -1.05141 D40 1.07816 -0.00006 -0.00278 0.00212 -0.00065 1.07751 D41 3.14151 -0.00011 -0.00270 0.00235 -0.00035 3.14116 D42 3.11765 0.00014 -0.00117 0.00439 0.00322 3.12087 D43 -1.03494 0.00003 -0.00168 0.00322 0.00155 -1.03340 D44 1.02840 -0.00002 -0.00159 0.00345 0.00185 1.03026 D45 1.01184 0.00017 -0.00143 0.00350 0.00207 1.01391 D46 -3.14076 0.00006 -0.00193 0.00233 0.00040 -3.14036 D47 -1.07741 0.00001 -0.00185 0.00256 0.00070 -1.07671 D48 -0.02240 0.00006 0.00245 0.01561 0.01805 -0.00435 D49 3.13349 0.00017 0.00210 0.01966 0.02176 -3.12793 D50 2.05941 0.00015 0.00255 0.01412 0.01668 2.07609 D51 -1.06788 0.00026 0.00221 0.01818 0.02038 -1.04749 D52 -2.12019 0.00009 0.00250 0.01410 0.01660 -2.10359 D53 1.03570 0.00019 0.00216 0.01815 0.02031 1.05601 D54 1.00788 -0.00023 0.00022 -0.00106 -0.00084 1.00705 D55 3.10383 -0.00025 0.00005 -0.00120 -0.00115 3.10268 D56 -1.08836 -0.00024 -0.00037 -0.00150 -0.00187 -1.09024 D57 -1.13203 0.00021 0.00135 -0.00006 0.00130 -1.13073 D58 0.96392 0.00020 0.00118 -0.00019 0.00099 0.96490 D59 3.05491 0.00020 0.00077 -0.00050 0.00027 3.05518 D60 3.08679 0.00003 0.00093 -0.00028 0.00065 3.08743 D61 -1.10045 0.00001 0.00076 -0.00042 0.00033 -1.10012 D62 0.99054 0.00002 0.00034 -0.00073 -0.00039 0.99015 D63 2.37627 -0.00008 0.00249 0.00478 0.00727 2.38354 D64 -0.79494 0.00004 0.00360 0.00448 0.00808 -0.78686 D65 -1.75782 0.00002 0.00204 0.00504 0.00708 -1.75074 D66 1.35415 0.00014 0.00314 0.00475 0.00789 1.36204 D67 0.31512 0.00004 0.00230 0.00501 0.00730 0.32242 D68 -2.85610 0.00016 0.00340 0.00472 0.00812 -2.84798 D69 -0.01178 -0.00008 -0.00005 -0.00397 -0.00401 -0.01579 D70 -3.13769 -0.00008 -0.00033 -0.00393 -0.00427 3.14122 D71 3.10303 0.00001 0.00041 0.00014 0.00056 3.10358 D72 -0.02289 0.00001 0.00013 0.00017 0.00030 -0.02259 D73 2.86469 0.00003 0.00014 0.00171 0.00185 2.86653 D74 -0.27862 0.00003 0.00034 0.00250 0.00284 -0.27578 D75 -0.29337 0.00002 0.00044 0.00166 0.00210 -0.29127 D76 2.84651 0.00003 0.00064 0.00245 0.00309 2.84960 D77 3.12886 0.00001 0.00028 0.00155 0.00183 3.13069 D78 -0.03169 0.00001 0.00064 0.00136 0.00200 -0.02969 D79 -0.01103 0.00000 0.00009 0.00076 0.00084 -0.01019 D80 3.11160 0.00000 0.00044 0.00057 0.00101 3.11261 D81 -3.13210 -0.00001 -0.00031 -0.00137 -0.00168 -3.13378 D82 0.00100 0.00000 -0.00044 -0.00127 -0.00172 -0.00072 D83 0.00782 -0.00000 -0.00012 -0.00059 -0.00071 0.00711 D84 3.14092 0.00001 -0.00025 -0.00050 -0.00075 3.14017 D85 0.00657 -0.00000 0.00005 -0.00030 -0.00026 0.00632 D86 3.13862 -0.00000 0.00015 -0.00049 -0.00034 3.13828 D87 -3.11630 -0.00000 -0.00032 -0.00011 -0.00043 -3.11673 D88 0.01575 -0.00000 -0.00021 -0.00030 -0.00051 0.01524 D89 3.13956 -0.00000 -0.00013 -0.00082 -0.00095 3.13861 D90 0.00121 0.00000 -0.00015 -0.00032 -0.00046 0.00075 D91 0.00748 -0.00000 -0.00023 -0.00064 -0.00087 0.00661 D92 -3.13087 0.00000 -0.00024 -0.00014 -0.00038 -3.13125 D93 3.14046 0.00000 0.00010 0.00098 0.00108 3.14154 D94 0.00260 -0.00000 0.00026 0.00063 0.00090 0.00350 D95 -0.00438 -0.00000 0.00011 0.00048 0.00059 -0.00378 D96 3.14095 -0.00001 0.00028 0.00013 0.00041 3.14136 D97 -0.00021 0.00000 0.00002 -0.00002 0.00000 -0.00021 D98 -3.13327 -0.00001 0.00016 -0.00012 0.00003 -3.13323 D99 3.13763 0.00001 -0.00015 0.00033 0.00018 3.13782 D100 0.00458 -0.00000 -0.00001 0.00023 0.00021 0.00479 D101 -3.12612 0.00002 -0.00027 0.00139 0.00111 -3.12501 D102 0.01376 0.00005 0.00044 0.00273 0.00318 0.01694 D103 0.00195 -0.00008 0.00005 -0.00244 -0.00239 -0.00044 D104 -3.14135 -0.00005 0.00077 -0.00110 -0.00032 3.14151 D105 -0.01366 0.00009 0.00045 0.00156 0.00200 -0.01166 D106 3.12549 -0.00002 0.00029 -0.00090 -0.00062 3.12487 D107 -3.14140 0.00020 0.00010 0.00550 0.00561 -3.13580 D108 -0.00225 0.00008 -0.00006 0.00304 0.00298 0.00074 D109 3.14063 0.00003 -0.00011 0.00073 0.00063 3.14126 D110 -0.00050 0.00002 -0.00001 0.00019 0.00017 -0.00033 D111 0.00077 -0.00000 -0.00085 -0.00062 -0.00146 -0.00069 D112 -3.14036 -0.00001 -0.00076 -0.00117 -0.00192 3.14091 D113 3.14126 0.00003 0.00008 0.00107 0.00115 -3.14077 D114 0.00014 -0.00001 0.00017 -0.00030 -0.00013 0.00001 D115 -0.00080 0.00004 -0.00001 0.00162 0.00161 0.00081 D116 3.14127 -0.00001 0.00008 0.00025 0.00033 -3.14159 D117 0.00055 -0.00004 0.00000 -0.00107 -0.00106 -0.00051 D118 -3.13975 -0.00007 -0.00005 -0.00214 -0.00219 3.14124 D119 -3.14152 0.00001 -0.00010 0.00033 0.00023 -3.14129 D120 0.00136 -0.00002 -0.00015 -0.00075 -0.00090 0.00046 D121 3.14020 -0.00014 -0.00013 -0.00371 -0.00385 3.13635 D122 0.00100 -0.00002 0.00004 -0.00130 -0.00126 -0.00026 D123 -0.00265 -0.00011 -0.00008 -0.00266 -0.00274 -0.00539 D124 3.14134 0.00001 0.00009 -0.00025 -0.00016 3.14117 Item Value Threshold Converged? Maximum Force 0.000724 0.000002 NO RMS Force 0.000151 0.000001 NO Maximum Displacement 0.083824 0.000006 NO RMS Displacement 0.020930 0.000004 NO Predicted change in Energy=-3.440451D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976147 7.938467 6.676284 2 9 0 -1.990012 10.841531 2.814320 3 9 0 2.362036 9.359547 -0.053568 4 8 0 1.074288 8.416297 4.461026 5 7 0 1.120813 11.177939 5.106067 6 7 0 2.112645 10.893034 5.973759 7 7 0 2.729263 12.570359 4.585110 8 7 0 -0.490723 7.384582 6.484535 9 7 0 3.785587 4.276665 11.983705 10 6 0 3.050176 11.753563 5.620625 11 6 0 1.505255 12.172662 4.287078 12 6 0 -0.110563 10.422106 5.115276 13 6 0 -0.061903 9.187497 4.175512 14 6 0 -1.360343 8.337619 4.369635 15 6 0 -1.377019 7.118074 3.441038 16 6 0 -1.480945 7.883451 5.797774 17 6 0 -2.192377 7.245451 8.033010 18 6 0 -0.867107 7.024963 7.760059 19 6 0 2.994877 4.744725 11.271654 20 6 0 0.124998 6.445470 8.675315 21 6 0 -0.116879 6.370441 10.054598 22 6 0 0.818149 5.810994 10.909160 23 6 0 2.025493 5.319526 10.393372 24 6 0 2.282866 5.396171 9.018379 25 6 0 1.338036 5.954889 8.172551 26 6 0 0.059115 9.648864 2.729239 27 6 0 1.168574 9.285953 1.965334 28 6 0 1.282055 9.725550 0.655893 29 6 0 0.324082 10.526486 0.054920 30 6 0 -0.787038 10.896405 0.805164 31 6 0 -0.898789 10.456508 2.113777 32 1 0 4.000205 11.796562 6.136113 33 1 0 0.868334 12.575638 3.512045 34 1 0 0.895838 7.971889 5.313214 35 1 0 -2.219154 8.973658 4.138328 36 1 0 -2.744062 7.024433 8.935486 37 1 0 -1.036864 6.767970 10.470383 38 1 0 0.623820 5.759985 11.974958 39 1 0 3.217382 5.015857 8.620156 40 1 0 1.532070 6.008040 7.107142 41 1 0 1.936971 8.660254 2.402118 42 1 0 0.446842 10.851254 -0.972131 43 1 0 -1.568376 11.521925 0.387840 44 1 0 -0.932974 11.083547 4.837945 45 1 0 -0.261129 10.091599 6.144267 46 1 0 -0.496361 6.496287 3.617954 47 1 0 -2.271901 6.516395 3.619214 48 1 0 -1.378464 7.431926 2.394337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.931026 0.000000 3 F 8.706698 5.418615 0.000000 4 O 4.641306 4.240676 4.788484 0.000000 5 N 5.453883 3.878467 5.609726 2.836355 0.000000 6 N 5.926113 5.178466 6.224344 3.082333 1.348256 7 N 7.640624 5.328799 5.653450 4.473317 2.190283 8 N 2.553603 5.260118 7.401724 2.758312 4.345893 9 N 9.343370 12.670147 13.143749 9.004354 10.101016 10 C 7.210128 5.840432 6.196880 4.047980 2.078114 11 C 6.612086 4.019678 5.242986 3.785006 1.344623 12 C 4.100827 3.000441 5.827498 2.419749 1.444872 13 C 4.038163 2.882061 4.877520 1.402568 2.495317 14 C 2.844430 3.014144 5.870704 2.437616 3.842640 15 C 3.700956 3.825267 5.587219 2.955446 5.049157 16 C 1.735062 4.232066 7.154409 2.932581 4.254557 17 C 1.713263 6.340936 9.518657 4.980065 5.916814 18 C 2.541084 6.347239 8.770999 4.072891 5.314387 19 C 8.183554 11.556240 12.245723 7.972062 9.105649 20 C 3.980234 7.625607 9.470459 4.748215 6.010611 21 C 4.695437 8.713260 10.828426 6.073916 7.009414 22 C 6.069602 9.935719 11.625714 6.959285 7.910221 23 C 6.759586 10.200924 11.205963 6.759254 7.943240 24 C 6.293322 9.295149 9.900245 5.599223 7.077104 25 C 4.978511 7.979086 8.961546 4.461335 6.060591 26 C 5.264736 2.372470 3.623695 2.355607 3.019037 27 C 6.417748 3.621777 2.346430 2.644555 3.666892 28 C 7.587560 4.075616 1.343001 4.029435 4.683960 29 C 7.837846 3.615048 2.350909 4.942618 5.154925 30 C 6.929044 2.342405 3.607773 4.793829 4.713483 31 C 5.610029 1.352690 4.066164 3.683079 3.681447 32 H 7.990380 6.915858 6.850897 4.774212 3.120030 33 H 6.804102 3.415273 5.028716 4.271194 2.134997 34 H 4.105039 4.775714 5.733907 0.977531 3.220602 35 H 2.843569 2.300968 6.221592 3.355822 4.117129 36 H 2.448125 7.253104 10.598495 6.044657 6.844949 37 H 4.418831 8.724545 11.358800 6.579234 7.271814 38 H 6.766202 10.796829 12.675318 7.982361 8.762585 39 H 7.118996 9.734638 9.738211 5.783962 7.397005 40 H 4.923029 7.361795 7.949668 3.607103 5.558893 41 H 6.551962 4.510996 2.588453 2.245627 3.783675 42 H 8.871271 4.502839 2.595557 5.986810 6.124169 43 H 7.373433 2.555096 4.507644 5.763630 5.441665 44 H 4.176790 2.295857 6.144605 3.359373 2.073364 45 H 3.505759 3.826223 6.769790 2.724569 2.041509 46 H 4.193162 4.664544 5.463403 2.619951 5.171808 47 H 3.444406 4.408415 6.560961 3.938941 5.954093 48 H 4.598288 3.489382 4.868194 3.355024 5.256661 6 7 8 9 10 6 N 0.000000 7 N 2.263180 0.000000 8 N 4.398598 6.392841 0.000000 9 N 9.093653 11.164246 7.628031 0.000000 10 C 1.320673 1.357363 5.689666 9.845487 0.000000 11 C 2.202559 1.321053 5.633690 11.259873 2.083453 12 C 2.429285 3.600094 3.353497 10.006085 3.466761 13 C 3.297152 4.404785 2.960740 9.994365 4.284633 14 C 4.600544 5.889600 2.477362 10.047189 5.717195 15 C 5.730860 6.920828 3.181103 10.378018 6.770407 16 C 4.690677 6.415879 1.304243 8.888814 5.961560 17 C 6.006546 8.029022 2.304942 7.756142 7.323048 18 C 5.199208 7.332502 1.377662 6.858564 6.502456 19 C 8.163806 10.296649 6.483423 1.162462 9.003388 20 C 5.570455 7.811929 2.461820 5.389720 6.787020 21 C 6.486746 8.743844 3.730093 4.830589 7.659527 22 C 7.201461 9.451718 4.875104 3.509202 8.262243 23 C 7.113689 9.316962 5.086729 2.591264 8.076256 24 C 6.286032 8.445242 4.250523 3.507794 7.249133 25 C 5.460767 7.653083 2.870153 4.830304 6.562649 26 C 4.036317 4.371393 4.419451 11.331031 4.662222 27 C 4.420572 4.481774 5.176066 11.502586 4.794860 28 C 5.507504 5.062222 6.526557 12.817072 5.646916 29 C 6.194027 5.521315 7.202459 13.904610 6.317783 30 C 5.926428 5.427198 6.684007 13.772786 6.216719 31 C 4.915155 4.872228 5.357870 12.551865 5.438259 32 H 2.098953 2.149341 6.305189 9.528339 1.081726 33 H 3.231022 2.148151 6.134314 12.212794 3.143621 34 H 3.232650 5.003749 1.907741 8.154801 4.363110 35 H 5.081072 6.133734 3.319235 10.939314 6.139293 36 H 6.879354 8.924145 3.348792 7.712210 8.180842 37 H 6.866963 9.082283 4.070069 5.634960 8.067228 38 H 8.036117 10.267616 5.833204 3.492433 9.065744 39 H 6.539501 8.578482 4.890990 3.490375 7.377114 40 H 5.048246 7.131475 2.524718 5.644189 6.125798 41 H 4.215779 4.547758 4.918045 10.697665 4.600715 42 H 7.142971 6.248815 8.276395 14.907251 7.145345 43 H 6.719219 6.098031 7.446383 14.684100 6.983317 44 H 3.256096 3.960620 4.072982 10.938937 4.114242 45 H 2.511210 4.185411 2.737963 9.180871 3.741799 46 H 5.629220 6.945098 3.001064 9.656479 6.650381 47 H 6.627450 7.911704 3.483734 10.567604 7.730334 48 H 6.081068 6.933715 4.185695 11.339272 6.978419 11 12 13 14 15 11 C 0.000000 12 C 2.522148 0.000000 13 C 3.373372 1.552347 0.000000 14 C 4.788112 2.542246 1.563945 0.000000 15 C 5.879808 3.914538 2.559589 1.532925 0.000000 16 C 5.440305 2.964543 2.519117 1.503461 2.480081 17 C 7.209847 4.789389 4.815678 3.912215 4.665537 18 C 6.647443 4.371248 4.263084 3.668967 4.350013 19 C 10.304248 8.931820 8.912765 8.917102 9.277112 20 C 7.345914 5.342564 5.272748 4.932073 5.486903 21 C 8.340346 6.388500 6.519393 6.142866 6.773926 22 C 9.208415 7.462838 7.584015 7.341325 7.893039 23 C 9.193637 7.645741 7.614474 7.540437 7.946497 24 C 8.301248 6.798731 6.582208 6.598175 6.889590 25 C 7.333864 5.603694 5.327843 5.236490 5.577790 26 C 3.299657 2.513934 1.522895 2.534782 2.995670 27 C 3.719803 3.584574 2.531532 3.615995 3.654785 28 C 4.384482 4.723418 3.805712 4.764504 4.650445 29 C 4.692144 5.080060 4.349845 5.123006 5.096746 30 C 4.359721 4.388581 3.847782 4.425100 4.644533 31 C 3.667130 3.103462 2.561545 3.129156 3.624289 32 H 3.128124 4.453050 5.210748 6.619683 7.620119 33 H 1.081080 2.857673 3.575616 4.864490 5.901835 34 H 4.367017 2.656235 1.920765 2.472742 3.065929 35 H 4.911922 2.738354 2.168142 1.093437 2.153739 36 H 8.134412 5.750957 5.876239 4.948347 5.662732 37 H 8.596878 6.548886 6.813961 6.307738 7.046273 38 H 10.050018 8.326459 8.546895 8.271762 8.869924 39 H 8.539719 7.251685 6.921789 7.075069 7.235406 40 H 6.779088 5.113682 4.609138 4.613777 4.809916 41 H 4.009547 3.828544 2.723676 3.853245 3.800027 42 H 5.525001 6.127919 5.433704 6.174037 6.061284 43 H 5.007466 5.067886 4.697389 5.102721 5.362139 44 H 2.726644 1.091227 2.189197 2.818169 4.227706 45 H 3.301528 1.091204 2.175566 2.726543 4.170672 46 H 6.056024 4.219344 2.782488 2.168408 1.092465 47 H 6.834201 4.707882 3.511174 2.170467 1.092967 48 H 5.862839 4.237011 2.826296 2.173111 1.092744 16 17 18 19 20 16 C 0.000000 17 C 2.430938 0.000000 18 C 2.228085 1.370933 0.000000 19 C 7.736146 6.606819 5.696114 0.000000 20 C 3.595425 2.534315 1.468937 4.227260 0.000000 21 C 4.719155 3.026575 2.501230 3.715805 1.402339 22 C 5.975549 4.403769 3.772353 2.450811 2.423445 23 C 6.323634 5.202973 4.267317 1.428804 2.798456 24 C 5.543026 4.941518 3.762801 2.451243 2.423865 25 C 4.159997 3.761495 2.485531 3.716727 1.401751 26 C 3.860618 6.243044 5.749077 10.278237 6.754398 27 C 4.865651 7.230238 6.544839 10.515024 7.360791 28 C 6.120983 8.523170 7.898179 11.850602 8.741214 29 C 6.574506 8.985971 8.546857 12.898722 9.539682 30 C 5.872439 8.218649 7.960215 12.715874 9.087458 31 C 4.531154 6.857228 6.607344 11.473963 7.758243 32 H 6.743138 7.915737 7.006859 8.781393 7.078062 33 H 5.723661 7.630070 7.201901 11.227508 8.049277 34 H 2.427286 4.178765 3.160964 7.093911 3.771985 35 H 2.118316 4.260982 4.329247 9.795629 5.698336 36 H 3.489788 1.080588 2.214631 6.602286 2.938433 37 H 4.824394 2.739340 2.727768 4.581538 2.162452 38 H 6.862707 5.067201 4.646333 2.673444 3.406811 39 H 6.185727 5.880589 4.632422 2.674596 3.407298 40 H 3.782839 4.032360 2.686352 4.591180 2.151828 41 H 4.880169 7.124614 6.264548 9.752908 6.895035 42 H 7.639099 10.052853 9.623830 13.917344 10.610736 43 H 6.520239 8.782153 8.663951 13.609229 9.865097 44 H 3.385580 5.150292 5.001518 9.848923 6.111993 45 H 2.546355 3.923981 3.518842 8.092017 4.455283 46 H 2.765003 4.788573 4.192133 8.592778 5.095642 47 H 2.690832 4.474309 4.402123 9.457146 5.595919 48 H 3.434787 5.700163 5.405375 10.254459 6.533313 21 22 23 24 25 21 C 0.000000 22 C 1.384751 0.000000 23 C 2.410176 1.401876 0.000000 24 C 2.789575 2.427453 1.400972 0.000000 25 C 2.414863 2.789268 2.410048 1.385747 0.000000 26 C 8.027448 9.067331 9.019354 7.910990 6.701547 27 C 8.694182 9.601571 9.354073 8.131267 7.046577 28 C 10.077174 10.984919 10.713741 9.469758 8.409587 29 C 10.837929 11.844598 11.700035 10.511925 9.371421 30 C 10.319180 11.424918 11.443148 10.350545 9.122110 31 C 8.964595 10.093931 10.173087 9.132550 7.872528 32 H 7.857970 8.290626 7.998483 7.226459 6.734935 33 H 9.070839 10.023983 10.066919 9.157804 8.110194 34 H 5.105972 5.999176 5.841161 4.720850 3.526987 35 H 6.796952 8.066711 8.396147 7.541982 6.167781 36 H 2.929541 4.249373 5.270749 5.284706 4.288301 37 H 1.085025 2.132933 3.388503 3.874372 3.403129 38 H 2.146875 1.084569 2.158727 3.409714 3.873808 39 H 3.874251 3.410000 2.158034 1.084684 2.148039 40 H 3.396743 3.873481 3.393645 2.142640 1.084237 41 H 8.247545 9.041007 8.661896 7.385715 6.401220 42 H 11.915713 12.911513 12.738400 11.529927 10.411235 43 H 11.049472 12.206900 12.308384 11.262465 10.002041 44 H 7.077630 8.229574 8.534590 7.756539 6.525351 45 H 5.399862 6.495585 6.786473 6.064609 4.876846 46 H 6.449048 7.440379 7.324671 6.172434 4.939886 47 H 6.788195 7.949171 8.111061 7.152048 5.837792 48 H 7.835684 8.941742 8.946157 7.837575 6.553531 26 27 28 29 30 26 C 0.000000 27 C 1.395047 0.000000 28 C 2.408366 1.385914 0.000000 29 C 2.827085 2.429356 1.385778 0.000000 30 C 2.444258 2.786390 2.382085 1.390789 0.000000 31 C 1.395945 2.380384 2.723198 2.395664 1.385087 32 H 5.634855 5.631757 6.458347 7.218579 7.221288 33 H 3.135862 3.647532 4.056079 4.055483 3.589887 34 H 3.192065 3.606862 4.991506 5.873885 5.630930 35 H 2.762597 4.036847 4.995113 5.055051 4.105836 36 H 7.298147 8.306999 9.594651 10.027081 9.215435 37 H 8.332228 9.140025 10.509466 11.156186 10.512984 38 H 10.046173 10.626466 12.011670 12.841210 12.374878 39 H 8.132793 8.168108 9.452840 10.587799 10.568364 40 H 5.881431 6.108603 7.449899 8.462235 8.305979 41 H 2.147255 1.082919 2.147807 3.404934 3.869220 42 H 3.911037 3.405843 2.148314 1.084149 2.164088 43 H 3.411631 3.870265 3.379907 2.164054 1.084400 44 H 2.736639 3.987448 4.923421 4.976729 4.039758 45 H 3.458466 4.489610 5.712938 6.132841 5.424971 46 H 3.322215 3.644914 4.729134 5.441585 5.230422 47 H 4.004754 4.716210 5.631212 5.960214 5.413702 48 H 2.663383 3.179444 3.919345 4.236489 3.857184 31 32 33 34 35 31 C 0.000000 32 H 6.478817 0.000000 33 H 3.093314 4.159484 0.000000 34 H 4.430622 4.994234 4.943629 0.000000 35 H 2.835668 7.116204 4.785298 3.476646 0.000000 36 H 7.856201 8.723236 8.560316 5.221820 5.204588 37 H 9.135493 8.333348 9.261601 5.637477 6.808655 38 H 11.028080 9.051649 10.868938 7.024624 8.934370 39 H 9.427434 7.263693 9.421312 5.006352 8.081268 40 H 7.115591 6.367226 7.516556 2.734899 5.628537 41 H 3.369155 5.294911 4.207631 3.167378 4.515088 42 H 3.389598 8.002945 4.822758 6.928052 6.062152 43 H 2.135958 8.007943 4.099820 6.552435 4.580757 44 H 2.795610 5.150717 2.688691 3.640445 2.568142 45 H 4.096903 4.589764 3.791402 2.553897 3.017855 46 H 4.255332 7.392776 6.231543 2.643771 3.062053 47 H 4.435794 8.576377 6.825466 3.875909 2.512051 48 H 3.075207 7.872803 5.723212 3.739500 2.474914 36 37 38 39 40 36 H 0.000000 37 H 2.310023 0.000000 38 H 4.709548 2.457163 0.000000 39 H 6.298621 4.959017 4.305228 0.000000 40 H 4.760379 4.299803 4.958032 2.472634 0.000000 41 H 8.202005 8.804620 10.088369 7.320183 5.416219 42 H 11.089965 12.239514 13.913283 11.564590 9.482041 43 H 9.729950 11.159760 13.125051 11.532711 9.228472 44 H 6.045353 7.096432 9.038853 8.267251 6.081649 45 H 4.833567 5.510313 7.317306 6.632739 4.562690 46 H 5.797176 6.879079 8.463832 6.403560 4.065384 47 H 5.361324 6.966141 8.875574 7.575835 5.185968 48 H 6.694591 8.110490 9.929392 8.106789 5.719195 41 42 43 44 45 41 H 0.000000 42 H 4.290283 0.000000 43 H 4.953174 2.521988 0.000000 44 H 4.476850 5.976189 4.516563 0.000000 45 H 4.569910 7.191761 6.073810 1.772516 0.000000 46 H 3.475933 6.397207 6.069587 4.766756 4.400439 47 H 4.877710 6.874810 5.999337 4.912932 4.816760 48 H 3.535670 5.133873 4.559625 4.416335 4.731202 46 47 48 46 H 0.000000 47 H 1.775654 0.000000 48 H 1.775040 1.771087 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304647 0.0727313 0.0656870 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.8760710866 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= -0.000108 -0.005154 0.009429 Rot= 1.000000 0.000270 -0.000106 -0.000023 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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1637. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3111 757. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3547. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2783 383. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1793.74863077 A.U. after 9 cycles NFock= 9 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 -0.000067750 -0.000133715 -0.000053482 2 9 -0.000420664 -0.000158943 0.000059653 3 9 -0.000394971 0.000154791 0.000192475 4 8 -0.000729812 -0.000277884 0.000541320 5 7 -0.001267554 -0.000902818 -0.000316192 6 7 0.000150945 0.000814942 -0.000744966 7 7 -0.000295178 -0.000753961 0.000452798 8 7 -0.000128799 -0.000142436 -0.000155655 9 7 -0.000307989 0.000114111 -0.000090973 10 6 0.001371841 0.000230496 0.000577648 11 6 -0.000220778 0.000356201 0.000024413 12 6 0.000233409 0.000330522 0.000215420 13 6 0.000411278 -0.000019283 0.000075280 14 6 0.000376328 -0.000014305 0.000116277 15 6 -0.000126129 -0.000023357 0.000016459 16 6 0.000020480 -0.000101191 0.000134828 17 6 -0.000034995 0.000200911 0.000220122 18 6 -0.000006330 -0.000124880 -0.000253096 19 6 0.000500928 -0.000187976 0.000078045 20 6 0.000044581 -0.000007416 -0.000009168 21 6 0.000128520 -0.000091095 -0.000051589 22 6 -0.000101927 0.000082791 -0.000297743 23 6 -0.000022431 -0.000025035 0.000123940 24 6 -0.000295814 0.000119836 0.000048172 25 6 -0.000013069 -0.000012622 0.000050982 26 6 0.000075480 0.000191555 -0.000209983 27 6 -0.000058307 -0.000128348 -0.000080473 28 6 0.000419274 -0.000145383 -0.000386202 29 6 -0.000019221 0.000022287 0.000040847 30 6 0.000013143 -0.000045237 0.000065725 31 6 0.000307899 0.000042827 -0.000215984 32 1 0.000119281 0.000039449 0.000045292 33 1 -0.000058175 -0.000091512 -0.000105315 34 1 0.000412319 0.000331308 -0.000236701 35 1 -0.000093094 0.000247530 -0.000124522 36 1 0.000009258 0.000013431 0.000016480 37 1 -0.000044578 0.000049405 -0.000001415 38 1 0.000059814 -0.000034810 0.000044229 39 1 0.000045885 -0.000019023 0.000042688 40 1 -0.000037233 0.000029885 -0.000004753 41 1 -0.000052710 0.000113863 0.000045020 42 1 0.000050472 -0.000028124 0.000009649 43 1 -0.000042576 0.000004974 0.000029328 44 1 0.000027690 -0.000071525 -0.000044073 45 1 -0.000004445 0.000046261 0.000115824 46 1 0.000007172 0.000046109 -0.000008516 47 1 0.000002931 -0.000034717 0.000013449 48 1 0.000055601 -0.000007884 -0.000005562 ------------------------------------------------------------------- Cartesian Forces: Max 0.001371841 RMS 0.000277020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001063402 RMS 0.000184196 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= -2.05D-06 DEPred=-3.44D-05 R= 5.95D-02 Trust test= 5.95D-02 RLast= 8.19D-02 DXMaxT set to 2.12D-01 ITU= -1 1 0 -1 1 0 Eigenvalues --- 0.00244 0.00333 0.00593 0.00780 0.00822 Eigenvalues --- 0.01112 0.01177 0.01311 0.01498 0.01683 Eigenvalues --- 0.01702 0.01718 0.01801 0.01809 0.02002 Eigenvalues --- 0.02074 0.02080 0.02141 0.02148 0.02166 Eigenvalues --- 0.02181 0.02183 0.02185 0.02202 0.02213 Eigenvalues --- 0.02218 0.02222 0.02236 0.02245 0.02253 Eigenvalues --- 0.02264 0.02269 0.02274 0.02373 0.02478 Eigenvalues --- 0.02528 0.02547 0.02578 0.04227 0.04509 Eigenvalues --- 0.04999 0.05377 0.05479 0.05596 0.05629 Eigenvalues --- 0.05900 0.06665 0.07244 0.09595 0.12717 Eigenvalues --- 0.15712 0.15903 0.15997 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16009 0.16021 0.16326 0.16479 Eigenvalues --- 0.17332 0.18771 0.20792 0.21969 0.22006 Eigenvalues --- 0.22375 0.22951 0.23132 0.23525 0.23660 Eigenvalues --- 0.23834 0.24025 0.24573 0.24913 0.24975 Eigenvalues --- 0.24998 0.24999 0.25000 0.25021 0.25167 Eigenvalues --- 0.26236 0.27376 0.28361 0.29174 0.29536 Eigenvalues --- 0.30665 0.31940 0.33398 0.34381 0.34436 Eigenvalues --- 0.34490 0.34567 0.34607 0.34770 0.35335 Eigenvalues --- 0.35394 0.35419 0.35454 0.35474 0.35497 Eigenvalues --- 0.35549 0.35686 0.35823 0.35861 0.35949 Eigenvalues --- 0.36996 0.39245 0.40999 0.41726 0.42453 Eigenvalues --- 0.42994 0.43140 0.45187 0.45417 0.45516 Eigenvalues --- 0.46738 0.46767 0.47005 0.47132 0.47613 Eigenvalues --- 0.47788 0.48113 0.48203 0.49236 0.52205 Eigenvalues --- 0.52706 0.53936 0.54398 0.56895 0.59479 Eigenvalues --- 0.63103 0.64463 1.26638 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-4.92790087D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.53151 0.90265 -0.05927 -0.08666 -0.15129 RFO-DIIS coefs: -0.13694 Iteration 1 RMS(Cart)= 0.01529276 RMS(Int)= 0.00004385 Iteration 2 RMS(Cart)= 0.00008068 RMS(Int)= 0.00000135 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000135 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27879 0.00007 0.00083 -0.00049 0.00034 3.27913 R2 3.23760 0.00001 -0.00012 0.00032 0.00020 3.23779 R3 2.55621 0.00032 0.00011 0.00045 0.00057 2.55678 R4 2.53790 -0.00046 -0.00032 -0.00058 -0.00090 2.53701 R5 2.65047 -0.00022 -0.00025 -0.00040 -0.00066 2.64981 R6 1.84727 -0.00043 -0.00072 -0.00012 -0.00083 1.84643 R7 2.54783 0.00053 0.00051 -0.00010 0.00041 2.54824 R8 2.54097 -0.00005 0.00001 0.00026 0.00027 2.54124 R9 2.73041 -0.00033 0.00004 -0.00105 -0.00101 2.72940 R10 2.49571 0.00014 -0.00002 0.00011 0.00009 2.49580 R11 2.56504 -0.00024 0.00003 -0.00034 -0.00031 2.56473 R12 2.49643 0.00045 0.00033 -0.00043 -0.00010 2.49633 R13 2.46466 -0.00026 -0.00021 -0.00023 -0.00044 2.46423 R14 2.60340 -0.00012 0.00015 -0.00047 -0.00033 2.60308 R15 2.19673 -0.00031 0.00004 -0.00027 -0.00023 2.19650 R16 2.04417 0.00013 0.00014 -0.00001 0.00013 2.04430 R17 2.04295 0.00008 -0.00002 0.00019 0.00018 2.04312 R18 2.93351 0.00012 0.00065 -0.00072 -0.00007 2.93345 R19 2.06212 -0.00005 -0.00021 0.00035 0.00014 2.06226 R20 2.06208 0.00010 -0.00015 0.00054 0.00039 2.06247 R21 2.95543 0.00003 0.00092 -0.00141 -0.00049 2.95494 R22 2.87785 0.00043 0.00053 0.00035 0.00088 2.87873 R23 2.89681 0.00001 -0.00007 0.00012 0.00005 2.89685 R24 2.84113 -0.00004 0.00049 -0.00109 -0.00060 2.84053 R25 2.06630 0.00024 -0.00000 0.00046 0.00045 2.06675 R26 2.06446 -0.00002 -0.00002 -0.00001 -0.00004 2.06442 R27 2.06541 0.00002 -0.00012 0.00023 0.00011 2.06551 R28 2.06499 0.00000 0.00009 -0.00013 -0.00005 2.06494 R29 2.59069 0.00007 -0.00004 0.00019 0.00015 2.59084 R30 2.04201 0.00001 0.00007 -0.00010 -0.00003 2.04198 R31 2.77589 -0.00008 -0.00001 -0.00015 -0.00016 2.77573 R32 2.70005 0.00015 -0.00020 0.00060 0.00039 2.70044 R33 2.65004 -0.00012 0.00022 -0.00057 -0.00035 2.64969 R34 2.64892 -0.00016 0.00035 -0.00080 -0.00045 2.64847 R35 2.61680 -0.00007 -0.00017 0.00011 -0.00006 2.61674 R36 2.05040 0.00006 -0.00000 0.00015 0.00015 2.05055 R37 2.64916 -0.00005 0.00034 -0.00058 -0.00024 2.64892 R38 2.04954 0.00003 0.00006 0.00001 0.00007 2.04961 R39 2.64745 -0.00010 0.00018 -0.00044 -0.00026 2.64719 R40 2.61868 -0.00006 -0.00022 0.00019 -0.00003 2.61865 R41 2.04976 0.00003 0.00010 -0.00006 0.00004 2.04980 R42 2.04891 -0.00000 -0.00002 0.00005 0.00003 2.04894 R43 2.63626 0.00005 0.00019 -0.00020 -0.00001 2.63624 R44 2.63795 0.00003 -0.00009 0.00012 0.00003 2.63798 R45 2.61900 0.00013 0.00016 0.00004 0.00020 2.61919 R46 2.04642 -0.00008 -0.00003 -0.00011 -0.00014 2.04628 R47 2.61874 -0.00004 0.00017 -0.00023 -0.00006 2.61868 R48 2.62821 0.00001 -0.00015 0.00017 0.00002 2.62823 R49 2.04874 -0.00001 0.00006 -0.00010 -0.00004 2.04871 R50 2.61743 -0.00010 0.00001 -0.00019 -0.00018 2.61725 R51 2.04922 0.00002 -0.00001 0.00006 0.00005 2.04927 A1 1.56470 -0.00003 0.00026 -0.00056 -0.00030 1.56440 A2 1.85413 0.00043 0.00027 0.00259 0.00286 1.85699 A3 1.91557 -0.00067 -0.00100 -0.00032 -0.00131 1.91426 A4 2.10866 0.00055 -0.00016 0.00099 0.00083 2.10949 A5 2.25820 0.00012 0.00110 -0.00060 0.00050 2.25870 A6 1.78488 0.00103 0.00173 0.00032 0.00205 1.78693 A7 1.78238 0.00080 0.00129 0.00039 0.00168 1.78406 A8 1.96053 -0.00003 -0.00008 -0.00017 -0.00025 1.96027 A9 2.01335 -0.00106 -0.00184 -0.00038 -0.00222 2.01112 A10 2.11992 0.00057 0.00100 0.00026 0.00127 2.12119 A11 2.14989 0.00049 0.00084 0.00012 0.00096 2.15085 A12 1.92859 -0.00009 -0.00017 -0.00001 -0.00018 1.92840 A13 2.14595 -0.00003 -0.00036 0.00029 -0.00007 2.14589 A14 2.20855 0.00012 0.00054 -0.00024 0.00029 2.20884 A15 1.96651 -0.00024 -0.00074 0.00018 -0.00056 1.96595 A16 1.90032 0.00008 0.00077 -0.00070 0.00007 1.90039 A17 1.85672 0.00007 0.00002 0.00034 0.00037 1.85709 A18 1.93034 -0.00001 -0.00007 -0.00085 -0.00092 1.92942 A19 1.91166 0.00014 0.00043 0.00036 0.00079 1.91246 A20 1.89574 -0.00003 -0.00041 0.00074 0.00033 1.89608 A21 1.91714 -0.00026 0.00039 -0.00035 0.00003 1.91717 A22 1.92675 0.00018 0.00052 -0.00063 -0.00011 1.92664 A23 1.87080 0.00020 -0.00019 0.00134 0.00116 1.87196 A24 1.90818 0.00019 0.00049 -0.00078 -0.00029 1.90789 A25 1.91396 0.00015 -0.00033 0.00034 0.00000 1.91396 A26 1.92675 -0.00047 -0.00088 0.00012 -0.00076 1.92599 A27 1.94568 0.00003 -0.00037 0.00068 0.00031 1.94599 A28 1.92694 0.00044 0.00200 -0.00195 0.00005 1.92699 A29 1.88570 -0.00028 -0.00068 -0.00019 -0.00087 1.88484 A30 1.91157 -0.00037 0.00046 -0.00125 -0.00080 1.91078 A31 1.90295 0.00012 -0.00069 0.00136 0.00067 1.90362 A32 1.88984 0.00006 -0.00079 0.00145 0.00067 1.89050 A33 1.92403 -0.00006 -0.00009 -0.00054 -0.00062 1.92341 A34 1.92636 0.00004 -0.00012 0.00057 0.00046 1.92681 A35 1.93025 0.00002 0.00002 0.00016 0.00018 1.93042 A36 1.89684 0.00001 0.00015 -0.00011 0.00003 1.89688 A37 1.89616 -0.00001 0.00004 -0.00042 -0.00038 1.89578 A38 1.88934 0.00001 -0.00000 0.00034 0.00034 1.88967 A39 1.98208 0.00007 -0.00030 0.00069 0.00039 1.98247 A40 2.14184 0.00009 -0.00118 0.00133 0.00014 2.14198 A41 2.15895 -0.00016 0.00144 -0.00195 -0.00052 2.15842 A42 1.92797 -0.00012 -0.00039 0.00028 -0.00011 1.92786 A43 2.10661 0.00007 0.00039 -0.00018 0.00020 2.10682 A44 2.24839 0.00005 -0.00004 -0.00010 -0.00014 2.24825 A45 1.98937 0.00011 0.00053 -0.00022 0.00031 1.98968 A46 2.08902 -0.00010 -0.00025 -0.00015 -0.00040 2.08862 A47 2.20469 -0.00001 -0.00028 0.00038 0.00011 2.20480 A48 2.11466 0.00004 0.00003 0.00030 0.00033 2.11499 A49 2.09330 -0.00003 -0.00022 0.00007 -0.00015 2.09315 A50 2.07522 -0.00002 0.00020 -0.00038 -0.00018 2.07504 A51 2.10846 0.00000 -0.00015 0.00023 0.00008 2.10854 A52 2.09849 -0.00003 0.00017 -0.00048 -0.00030 2.09819 A53 2.07608 0.00003 -0.00002 0.00023 0.00021 2.07630 A54 2.08991 0.00008 -0.00010 0.00048 0.00038 2.09029 A55 2.09955 0.00004 -0.00009 0.00047 0.00038 2.09993 A56 2.09368 -0.00012 0.00019 -0.00095 -0.00076 2.09292 A57 2.09345 0.00012 -0.00010 0.00048 0.00038 2.09384 A58 2.09517 0.00004 -0.00016 0.00055 0.00039 2.09555 A59 2.09456 -0.00016 0.00026 -0.00103 -0.00077 2.09379 A60 2.08962 0.00011 -0.00018 0.00077 0.00058 2.09020 A61 2.09373 -0.00012 0.00020 -0.00094 -0.00074 2.09299 A62 2.09983 0.00000 -0.00001 0.00017 0.00016 2.09999 A63 2.10856 -0.00002 -0.00004 -0.00007 -0.00010 2.10845 A64 2.08306 -0.00004 0.00001 -0.00046 -0.00045 2.08261 A65 2.09154 0.00006 0.00002 0.00053 0.00055 2.09209 A66 2.09951 0.00022 0.00044 -0.00011 0.00033 2.09984 A67 2.14059 -0.00015 -0.00019 -0.00008 -0.00027 2.14032 A68 2.04296 -0.00007 -0.00021 0.00017 -0.00004 2.04292 A69 2.09436 0.00003 0.00017 -0.00005 0.00011 2.09448 A70 2.08719 -0.00008 -0.00015 -0.00027 -0.00042 2.08677 A71 2.10163 0.00005 -0.00002 0.00033 0.00031 2.10194 A72 2.06976 0.00011 0.00019 0.00021 0.00040 2.07017 A73 2.07638 -0.00005 0.00006 -0.00023 -0.00017 2.07621 A74 2.13704 -0.00005 -0.00025 0.00002 -0.00023 2.13680 A75 2.06243 0.00002 0.00016 -0.00002 0.00014 2.06257 A76 2.10098 -0.00007 -0.00026 -0.00021 -0.00048 2.10051 A77 2.11977 0.00005 0.00010 0.00023 0.00033 2.12011 A78 2.08247 0.00002 -0.00008 0.00009 0.00001 2.08248 A79 2.11936 0.00004 0.00011 0.00020 0.00031 2.11967 A80 2.08135 -0.00006 -0.00003 -0.00029 -0.00032 2.08103 A81 2.08279 -0.00001 -0.00006 0.00019 0.00012 2.08291 A82 2.05328 -0.00004 -0.00014 0.00002 -0.00013 2.05315 A83 2.14711 0.00005 0.00021 -0.00020 0.00001 2.14712 A84 3.14439 -0.00029 -0.00271 -0.00461 -0.00732 3.13707 A85 3.14140 0.00007 0.00211 -0.00232 -0.00021 3.14119 D1 -0.00093 0.00012 0.00275 -0.00154 0.00121 0.00028 D2 3.11452 0.00003 0.00027 0.00139 0.00165 3.11617 D3 0.00933 -0.00015 -0.00261 0.00045 -0.00216 0.00717 D4 -3.11213 -0.00003 -0.00069 0.00068 -0.00001 -3.11214 D5 1.27089 -0.00017 -0.00692 -0.00040 -0.00732 1.26357 D6 -0.83467 -0.00036 -0.00810 0.00120 -0.00690 -0.84157 D7 -2.93391 -0.00002 -0.00721 0.00059 -0.00662 -2.94053 D8 0.00388 -0.00003 -0.00038 0.00003 -0.00036 0.00352 D9 3.10744 -0.00000 -0.00163 0.00177 0.00014 3.10758 D10 -0.00547 0.00006 0.00029 0.00096 0.00125 -0.00422 D11 -3.13297 -0.00005 0.00018 -0.00208 -0.00191 -3.13488 D12 -3.10479 0.00002 0.00170 -0.00102 0.00069 -3.10410 D13 0.05089 -0.00009 0.00160 -0.00406 -0.00246 0.04842 D14 -1.57207 -0.00007 -0.00252 0.00100 -0.00153 -1.57360 D15 2.56290 0.00005 -0.00248 0.00247 -0.00002 2.56288 D16 0.52284 0.00001 -0.00241 0.00177 -0.00064 0.52221 D17 1.52321 -0.00005 -0.00409 0.00313 -0.00096 1.52224 D18 -0.62501 0.00007 -0.00405 0.00460 0.00055 -0.62446 D19 -2.66507 0.00003 -0.00398 0.00391 -0.00007 -2.66514 D20 -0.00119 -0.00001 0.00038 -0.00102 -0.00064 -0.00183 D21 3.13292 0.00001 -0.00017 0.00035 0.00018 3.13310 D22 -0.00193 0.00004 -0.00022 0.00157 0.00135 -0.00058 D23 -3.13590 0.00003 0.00034 0.00018 0.00052 -3.13538 D24 0.00434 -0.00006 -0.00004 -0.00145 -0.00150 0.00284 D25 3.13122 0.00005 0.00006 0.00173 0.00179 3.13301 D26 -0.00781 -0.00006 -0.00207 0.00218 0.00010 -0.00771 D27 -3.12296 0.00002 0.00049 -0.00084 -0.00036 -3.12332 D28 0.01540 -0.00005 0.00000 -0.00184 -0.00184 0.01356 D29 -3.14049 -0.00003 0.00001 -0.00130 -0.00129 3.14141 D30 0.91056 0.00007 0.00368 0.00241 0.00608 0.91665 D31 3.02730 0.00025 0.00486 0.00091 0.00578 3.03308 D32 -1.14114 -0.00011 0.00387 0.00078 0.00466 -1.13649 D33 3.04194 -0.00001 0.00410 0.00101 0.00510 3.04704 D34 -1.12451 0.00017 0.00528 -0.00049 0.00480 -1.11971 D35 0.99023 -0.00019 0.00429 -0.00062 0.00368 0.99391 D36 -1.15237 0.00004 0.00383 0.00162 0.00545 -1.14692 D37 0.96437 0.00022 0.00501 0.00013 0.00514 0.96951 D38 3.07911 -0.00014 0.00402 -0.00000 0.00402 3.08313 D39 -1.05141 -0.00008 -0.00383 0.00059 -0.00325 -1.05466 D40 1.07751 -0.00023 -0.00212 -0.00190 -0.00402 1.07349 D41 3.14116 -0.00007 -0.00233 -0.00137 -0.00370 3.13746 D42 3.12087 -0.00000 -0.00495 0.00192 -0.00302 3.11785 D43 -1.03340 -0.00015 -0.00323 -0.00056 -0.00379 -1.03719 D44 1.03026 0.00001 -0.00345 -0.00003 -0.00348 1.02678 D45 1.01391 -0.00001 -0.00429 0.00193 -0.00236 1.01155 D46 -3.14036 -0.00016 -0.00257 -0.00056 -0.00313 3.13969 D47 -1.07671 -0.00000 -0.00279 -0.00003 -0.00282 -1.07952 D48 -0.00435 -0.00007 -0.00957 -0.00217 -0.01174 -0.01608 D49 -3.12793 -0.00017 -0.01231 -0.00074 -0.01306 -3.14099 D50 2.07609 -0.00018 -0.00940 -0.00162 -0.01102 2.06507 D51 -1.04749 -0.00027 -0.01214 -0.00020 -0.01234 -1.05984 D52 -2.10359 -0.00014 -0.00957 -0.00230 -0.01187 -2.11546 D53 1.05601 -0.00024 -0.01231 -0.00087 -0.01319 1.04282 D54 1.00705 0.00018 0.00205 -0.00378 -0.00172 1.00532 D55 3.10268 0.00017 0.00211 -0.00390 -0.00179 3.10089 D56 -1.09024 0.00022 0.00204 -0.00300 -0.00096 -1.09120 D57 -1.13073 -0.00015 -0.00055 -0.00089 -0.00144 -1.13216 D58 0.96490 -0.00015 -0.00049 -0.00101 -0.00150 0.96340 D59 3.05518 -0.00010 -0.00056 -0.00012 -0.00067 3.05450 D60 3.08743 -0.00007 0.00055 -0.00272 -0.00217 3.08526 D61 -1.10012 -0.00008 0.00060 -0.00284 -0.00224 -1.10236 D62 0.99015 -0.00003 0.00054 -0.00195 -0.00141 0.98874 D63 2.38354 -0.00011 -0.00267 -0.00408 -0.00675 2.37679 D64 -0.78686 -0.00021 -0.00543 -0.00081 -0.00625 -0.79311 D65 -1.75074 -0.00003 -0.00150 -0.00538 -0.00687 -1.75761 D66 1.36204 -0.00013 -0.00426 -0.00211 -0.00637 1.35568 D67 0.32242 -0.00006 -0.00253 -0.00360 -0.00613 0.31630 D68 -2.84798 -0.00016 -0.00529 -0.00033 -0.00562 -2.85360 D69 -0.01579 0.00014 0.00206 0.00065 0.00271 -0.01308 D70 3.14122 0.00012 0.00204 0.00007 0.00212 -3.13985 D71 3.10358 0.00002 -0.00006 0.00039 0.00034 3.10392 D72 -0.02259 -0.00001 -0.00007 -0.00018 -0.00026 -0.02285 D73 2.86653 -0.00001 -0.00074 0.00101 0.00026 2.86680 D74 -0.27578 -0.00002 -0.00107 0.00089 -0.00017 -0.27595 D75 -0.29127 0.00002 -0.00072 0.00162 0.00090 -0.29038 D76 2.84960 0.00001 -0.00104 0.00150 0.00046 2.85005 D77 3.13069 -0.00002 -0.00050 -0.00021 -0.00072 3.12997 D78 -0.02969 -0.00002 -0.00032 -0.00073 -0.00106 -0.03075 D79 -0.01019 -0.00001 -0.00018 -0.00010 -0.00028 -0.01047 D80 3.11261 -0.00001 -0.00000 -0.00062 -0.00062 3.11199 D81 -3.13378 0.00002 0.00043 0.00027 0.00070 -3.13308 D82 -0.00072 0.00002 0.00027 0.00068 0.00094 0.00023 D83 0.00711 0.00001 0.00012 0.00016 0.00027 0.00738 D84 3.14017 0.00000 -0.00005 0.00056 0.00051 3.14069 D85 0.00632 0.00000 0.00012 -0.00012 -0.00000 0.00631 D86 3.13828 0.00000 0.00020 -0.00021 -0.00001 3.13827 D87 -3.11673 0.00001 -0.00007 0.00040 0.00034 -3.11639 D88 0.01524 0.00001 0.00002 0.00031 0.00033 0.01557 D89 3.13861 0.00001 0.00020 0.00023 0.00044 3.13905 D90 0.00075 0.00000 0.00002 0.00028 0.00030 0.00105 D91 0.00661 0.00001 0.00012 0.00032 0.00044 0.00705 D92 -3.13125 0.00000 -0.00007 0.00037 0.00030 -3.13095 D93 3.14154 -0.00001 -0.00027 -0.00018 -0.00044 3.14110 D94 0.00350 -0.00001 -0.00009 -0.00046 -0.00055 0.00296 D95 -0.00378 -0.00000 -0.00008 -0.00022 -0.00030 -0.00409 D96 3.14136 -0.00000 0.00010 -0.00051 -0.00041 3.14096 D97 -0.00021 0.00000 0.00001 0.00001 0.00002 -0.00019 D98 -3.13323 0.00000 0.00018 -0.00040 -0.00022 -3.13345 D99 3.13782 -0.00000 -0.00017 0.00029 0.00012 3.13794 D100 0.00479 0.00000 -0.00000 -0.00012 -0.00012 0.00467 D101 -3.12501 -0.00003 -0.00090 0.00035 -0.00055 -3.12556 D102 0.01694 -0.00009 -0.00147 -0.00057 -0.00204 0.01490 D103 -0.00044 0.00007 0.00169 -0.00100 0.00069 0.00025 D104 3.14151 0.00001 0.00112 -0.00192 -0.00080 3.14071 D105 -0.01166 -0.00014 -0.00078 -0.00151 -0.00229 -0.01395 D106 3.12487 0.00005 0.00082 -0.00004 0.00078 3.12565 D107 -3.13580 -0.00024 -0.00344 -0.00013 -0.00357 -3.13937 D108 0.00074 -0.00005 -0.00185 0.00134 -0.00051 0.00023 D109 3.14126 -0.00003 -0.00058 0.00031 -0.00027 3.14099 D110 -0.00033 -0.00003 -0.00041 0.00016 -0.00025 -0.00058 D111 -0.00069 0.00003 -0.00001 0.00124 0.00124 0.00054 D112 3.14091 0.00003 0.00016 0.00109 0.00125 -3.14103 D113 -3.14077 -0.00003 -0.00065 0.00026 -0.00040 -3.14117 D114 0.00001 0.00002 0.00021 -0.00009 0.00013 0.00014 D115 0.00081 -0.00003 -0.00082 0.00041 -0.00041 0.00040 D116 -3.14159 0.00001 0.00004 0.00006 0.00011 -3.14148 D117 -0.00051 0.00004 0.00070 -0.00010 0.00060 0.00009 D118 3.14124 0.00008 0.00127 -0.00001 0.00126 -3.14069 D119 -3.14129 -0.00000 -0.00018 0.00025 0.00007 -3.14122 D120 0.00046 0.00004 0.00039 0.00034 0.00073 0.00119 D121 3.13635 0.00018 0.00222 0.00065 0.00287 3.13922 D122 -0.00026 -0.00000 0.00066 -0.00080 -0.00014 -0.00041 D123 -0.00539 0.00015 0.00166 0.00056 0.00223 -0.00317 D124 3.14117 -0.00004 0.00009 -0.00088 -0.00079 3.14039 Item Value Threshold Converged? Maximum Force 0.001063 0.000002 NO RMS Force 0.000184 0.000001 NO Maximum Displacement 0.064608 0.000006 NO RMS Displacement 0.015294 0.000004 NO Predicted change in Energy=-2.450976D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.971917 7.954533 6.684904 2 9 0 -2.003949 10.812413 2.800781 3 9 0 2.380553 9.373931 -0.039632 4 8 0 1.075712 8.422817 4.471457 5 7 0 1.116748 11.190398 5.099621 6 7 0 2.112016 10.914692 5.966687 7 7 0 2.719843 12.585093 4.568601 8 7 0 -0.490102 7.385262 6.487598 9 7 0 3.773406 4.244404 11.979529 10 6 0 3.046623 11.776331 5.608363 11 6 0 1.496366 12.182593 4.275096 12 6 0 -0.111343 10.430361 5.115265 13 6 0 -0.059807 9.192267 4.180309 14 6 0 -1.358086 8.342753 4.375010 15 6 0 -1.374718 7.121758 3.448281 16 6 0 -1.478792 7.889746 5.803174 17 6 0 -2.188615 7.259231 8.040861 18 6 0 -0.865821 7.028548 7.763946 19 6 0 2.989420 4.717453 11.263553 20 6 0 0.124699 6.441976 8.676267 21 6 0 -0.113394 6.368183 10.056087 22 6 0 0.819895 5.801226 10.907543 23 6 0 2.021889 5.300620 10.388408 24 6 0 2.275291 5.376419 9.012772 25 6 0 1.332370 5.942669 8.169853 26 6 0 0.062610 9.648404 2.732009 27 6 0 1.179662 9.295263 1.974629 28 6 0 1.293540 9.729673 0.663383 29 6 0 0.328268 10.515624 0.054426 30 6 0 -0.790879 10.875037 0.797836 31 6 0 -0.902791 10.440552 2.108142 32 1 0 3.997553 11.825637 6.121767 33 1 0 0.857379 12.578185 3.497833 34 1 0 0.900687 7.985842 5.327683 35 1 0 -2.216443 8.979430 4.142637 36 1 0 -2.739114 7.042548 8.945091 37 1 0 -1.029017 6.772966 10.474696 38 1 0 0.628800 5.751083 11.974003 39 1 0 3.205928 4.989340 8.611936 40 1 0 1.523422 5.995384 7.103869 41 1 0 1.954111 8.682333 2.418582 42 1 0 0.451757 10.836500 -0.973740 43 1 0 -1.578827 11.487736 0.373902 44 1 0 -0.936820 11.087224 4.835873 45 1 0 -0.258797 10.104127 6.146289 46 1 0 -0.493135 6.501450 3.625663 47 1 0 -2.268750 6.519189 3.628052 48 1 0 -1.376794 7.433808 2.401068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918419 0.000000 3 F 8.711084 5.418582 0.000000 4 O 4.637018 4.240948 4.791362 0.000000 5 N 5.449874 3.894392 5.595416 2.838271 0.000000 6 N 5.926614 5.193707 6.206603 3.085301 1.348472 7 N 7.636554 5.346194 5.626943 4.476287 2.190221 8 N 2.553900 5.256397 7.402715 2.755561 4.357465 9 N 9.343313 12.679352 13.142005 9.005988 10.131031 10 C 7.210264 5.858322 6.173736 4.052543 2.080037 11 C 6.606755 4.037723 5.223720 3.788327 1.344768 12 C 4.095897 3.014093 5.822246 2.419467 1.444337 13 C 4.035513 2.882301 4.878141 1.402220 2.494382 14 C 2.844428 2.999092 5.876207 2.437024 3.841737 15 C 3.704090 3.799489 5.598203 2.957068 5.048580 16 C 1.735243 4.222811 7.157913 2.929697 4.257478 17 C 1.713367 6.333848 9.520694 4.974978 5.918648 18 C 2.541146 6.343971 8.771293 4.068663 5.324491 19 C 8.184146 11.562905 12.239914 7.970230 9.132358 20 C 3.980249 7.625824 9.468481 4.744321 6.026945 21 C 4.696013 8.715781 10.824871 6.068244 7.023786 22 C 6.070028 9.940104 11.620692 6.954234 7.928634 23 C 6.759977 10.205847 11.201094 6.756750 7.967436 24 C 6.292760 9.297890 9.896322 5.598489 7.103332 25 C 4.977907 7.979496 8.959234 4.460397 6.083705 26 C 5.263357 2.372828 3.623560 2.356718 3.015715 27 C 6.420269 3.622106 2.346396 2.646908 3.655280 28 C 7.589728 4.076057 1.342526 4.031966 4.673883 29 C 7.836686 3.615217 2.350358 4.944561 5.150827 30 C 6.924148 2.342488 3.607305 4.795105 4.716339 31 C 5.604313 1.352990 4.065828 3.683882 3.686428 32 H 7.992252 6.933513 6.825569 4.779108 3.122075 33 H 6.796991 3.433808 5.010086 4.273488 2.135170 34 H 4.103668 4.776154 5.738019 0.977089 3.219919 35 H 2.843286 2.281569 6.227309 3.355029 4.112707 36 H 2.448338 7.246026 10.600546 6.039159 6.845434 37 H 4.419670 8.726774 11.355230 6.571968 7.280758 38 H 6.767194 10.802611 12.669691 7.976596 8.779599 39 H 7.118398 9.737583 9.734244 5.785340 7.426584 40 H 4.921571 7.359530 7.948513 3.608666 5.583061 41 H 6.557205 4.511048 2.589010 2.247939 3.765573 42 H 8.870293 4.503120 2.594594 5.988769 6.119899 43 H 7.365661 2.554708 4.507313 5.764569 5.448573 44 H 4.168248 2.314279 6.140918 3.358891 2.073004 45 H 3.503124 3.839225 6.764981 2.722642 2.041476 46 H 4.196994 4.641916 5.472075 2.620743 5.172089 47 H 3.449492 4.380212 6.573999 3.939613 5.953763 48 H 4.600741 3.459489 4.882494 3.358487 5.254704 6 7 8 9 10 6 N 0.000000 7 N 2.261490 0.000000 8 N 4.415794 6.405039 0.000000 9 N 9.132755 11.207093 7.629141 0.000000 10 C 1.320723 1.357198 5.706397 9.891911 0.000000 11 C 2.201835 1.321002 5.644076 11.294160 2.084693 12 C 2.429573 3.599629 3.361455 10.023745 3.468074 13 C 3.297682 4.403236 2.962094 10.000134 4.285631 14 C 4.603251 5.887650 2.476532 10.047755 5.719448 15 C 5.734635 6.918712 3.176386 10.371333 6.773423 16 C 4.697972 6.418644 1.304012 8.889402 5.968490 17 C 6.013320 8.032083 2.305094 7.755513 7.330004 18 C 5.215339 7.344549 1.377489 6.858937 6.518834 19 C 8.199536 10.334157 6.483365 1.162338 9.045010 20 C 5.594322 7.832341 2.461309 5.390169 6.812123 21 C 6.507410 8.762974 3.729675 4.828797 7.682189 22 C 7.226974 9.476963 4.874543 3.506577 8.291050 23 C 7.146855 9.349911 5.086468 2.591345 8.113800 24 C 6.322797 8.480169 4.249630 3.511047 7.289982 25 C 5.493887 7.682180 2.869227 4.832845 6.597841 26 C 4.033199 4.365558 4.419474 11.335336 4.658950 27 C 4.407762 4.463611 5.177171 11.503770 4.779672 28 C 5.495381 5.043658 6.526801 12.817686 5.631601 29 C 6.188364 5.511815 7.201014 13.907022 6.310709 30 C 5.928355 5.428455 6.681495 13.777817 6.219318 31 C 4.919577 4.876103 5.355814 12.557999 5.443686 32 H 2.099791 2.149800 6.323750 9.583252 1.081796 33 H 3.230567 2.148339 6.141730 12.243132 3.144852 34 H 3.233235 5.003863 1.907981 8.154626 4.364817 35 H 5.080153 6.127737 3.319708 10.941464 6.137660 36 H 6.884610 8.926011 3.348848 7.710404 8.186404 37 H 6.880561 9.094873 4.069679 5.632176 8.082432 38 H 8.059195 10.291556 5.832934 3.486927 9.092351 39 H 6.580561 8.618602 4.890184 3.495374 7.423617 40 H 5.083229 7.161234 2.523060 5.648045 6.162469 41 H 4.194927 4.521113 4.920717 10.696577 4.576145 42 H 7.136673 6.238536 8.274642 14.908932 7.137274 43 H 6.725321 6.105591 7.442640 14.690229 6.991255 44 H 3.256364 3.960584 4.078268 10.956378 4.115753 45 H 2.511977 4.185283 2.749948 9.199005 3.743186 46 H 5.634173 6.944283 2.995297 9.648041 6.654724 47 H 6.631800 7.909859 3.477164 10.556015 7.733845 48 H 6.082926 6.929384 4.181902 11.333303 6.979317 11 12 13 14 15 11 C 0.000000 12 C 2.522088 0.000000 13 C 3.372345 1.552313 0.000000 14 C 4.785629 2.541742 1.563685 0.000000 15 C 5.876972 3.914308 2.559661 1.532949 0.000000 16 C 5.441978 2.966118 2.518684 1.503142 2.479144 17 C 7.211072 4.788552 4.813763 3.911810 4.666167 18 C 6.657040 4.376880 4.263073 3.668017 4.346566 19 C 10.334217 8.947262 8.915945 8.916032 9.268488 20 C 7.362503 5.351977 5.273687 4.930762 5.481076 21 C 8.355750 6.396329 6.519439 6.141891 6.769189 22 C 9.228694 7.473056 7.584767 7.340091 7.886743 23 C 9.220103 7.659697 7.617011 7.539215 7.938442 24 C 8.329244 6.813877 6.585292 6.596166 6.879850 25 C 7.357491 5.617312 5.330525 5.234481 5.568826 26 C 3.295283 2.514284 1.523358 2.534276 2.993810 27 C 3.705284 3.580326 2.532176 3.620673 3.663418 28 C 4.370633 4.720584 3.806459 4.767688 4.655801 29 C 4.685861 5.080612 4.350263 5.121778 5.092813 30 C 4.362629 4.393142 3.848026 4.419316 4.631720 31 C 3.672377 3.109547 2.561780 3.121978 3.610136 32 H 3.129465 4.454534 5.212108 6.623029 7.624652 33 H 1.081173 2.857912 3.573716 4.859693 5.895533 34 H 4.367550 2.654242 1.922102 2.477303 3.075104 35 H 4.905379 2.735443 2.167441 1.093677 2.154432 36 H 8.134384 5.748915 5.873936 4.948071 5.664166 37 H 8.606780 6.553027 6.812612 6.307034 7.043555 38 H 10.069268 8.335810 8.547373 8.270983 8.864580 39 H 8.571679 7.268818 6.925961 7.072988 7.224463 40 H 6.803253 5.127965 4.612361 4.610846 4.799090 41 H 3.988483 3.820183 2.723890 3.861810 3.817955 42 H 5.518465 6.128459 5.434098 6.172798 6.057193 43 H 5.015870 5.074650 4.697375 5.093968 5.343709 44 H 2.726664 1.091302 2.188556 2.814601 4.223990 45 H 3.301815 1.091413 2.176273 2.729158 4.173614 46 H 6.054359 4.219125 2.781348 2.167962 1.092444 47 H 6.831464 4.707809 3.511376 2.170861 1.093023 48 H 5.858156 4.236456 2.827071 2.173241 1.092718 16 17 18 19 20 16 C 0.000000 17 C 2.430770 0.000000 18 C 2.227560 1.371014 0.000000 19 C 7.735897 6.607452 5.696603 0.000000 20 C 3.594702 2.534377 1.468852 4.227843 0.000000 21 C 4.718764 3.026821 2.501227 3.716227 1.402154 22 C 5.974986 4.403949 3.772288 2.451153 2.423313 23 C 6.323189 5.203410 4.267599 1.429013 2.798830 24 C 5.541793 4.941260 3.762404 2.451577 2.423571 25 C 4.158715 3.761291 2.485143 3.717250 1.401511 26 C 3.860162 6.241800 5.748567 10.279481 6.754202 27 C 4.868327 7.231175 6.545089 10.512644 7.359766 28 C 6.122794 8.523830 7.897906 11.847446 8.739649 29 C 6.573341 8.984539 8.545306 12.897482 9.537935 30 C 5.868440 8.215177 7.957875 12.717615 9.086252 31 C 4.526771 6.853562 6.605396 11.477139 7.757874 32 H 6.751526 7.924877 7.025754 8.830661 7.106918 33 H 5.723090 7.629447 7.208856 11.253582 8.062633 34 H 2.428425 4.175295 3.157901 7.090819 3.768115 35 H 2.118707 4.260987 4.329434 9.796576 5.698545 36 H 3.489671 1.080571 2.214616 6.602835 2.938431 37 H 4.824170 2.739466 2.727658 4.582059 2.162165 38 H 6.862576 5.067735 4.646545 2.673137 3.406833 39 H 6.184505 5.880445 4.632127 2.674298 3.407091 40 H 3.780702 4.031684 2.685444 4.591865 2.151350 41 H 4.885538 7.127231 6.265775 9.748110 6.893807 42 H 7.637862 10.051440 9.622041 13.915236 10.608555 43 H 6.514025 8.776922 8.660571 13.612131 9.863618 44 H 3.384268 5.147083 5.005147 9.864299 6.119948 45 H 2.551391 3.925179 3.527673 8.108857 4.467572 46 H 2.764134 4.789870 4.188331 8.581853 5.088601 47 H 2.689537 4.475150 4.396962 9.444336 5.587400 48 H 3.434036 5.700596 5.402387 10.246270 6.528119 21 22 23 24 25 21 C 0.000000 22 C 1.384718 0.000000 23 C 2.410303 1.401748 0.000000 24 C 2.788892 2.426684 1.400833 0.000000 25 C 2.414369 2.788832 2.410322 1.385732 0.000000 26 C 8.027014 9.067172 9.020114 7.911624 6.701858 27 C 8.691937 9.598681 9.351909 8.129773 7.045851 28 C 10.074819 10.981796 10.710888 9.467152 8.407735 29 C 10.836492 11.843031 11.698539 10.509724 9.369114 30 C 10.319202 11.425599 11.443988 10.349945 9.120475 31 C 8.965332 10.095566 10.175238 9.133431 7.872181 32 H 7.884325 8.324343 8.042594 7.274374 6.775483 33 H 9.083899 10.041532 10.089552 9.180984 8.129173 34 H 5.099312 5.992821 5.837675 4.720011 3.526873 35 H 6.797817 8.067482 8.396830 7.541590 6.167208 36 H 2.929758 4.249545 5.271112 5.284394 4.288089 37 H 1.085102 2.133098 3.388698 3.873760 3.402622 38 H 2.147106 1.084605 2.158176 3.408841 3.873406 39 H 3.873588 3.409124 2.157475 1.084705 2.148138 40 H 3.396135 3.873058 3.394019 2.142973 1.084251 41 H 8.243868 9.036021 8.657870 7.383466 6.400737 42 H 11.913955 12.909468 12.736157 11.526846 10.408186 43 H 11.049978 12.208515 12.309991 11.261993 9.999984 44 H 7.085055 8.239720 8.548063 7.770292 6.536902 45 H 5.409708 6.507539 6.802263 6.081904 4.893297 46 H 6.443005 7.432371 7.314511 6.160424 4.928932 47 H 6.781445 7.940162 8.099192 7.137888 5.824809 48 H 7.831414 8.935931 8.938632 7.828487 6.545376 26 27 28 29 30 26 C 0.000000 27 C 1.395040 0.000000 28 C 2.408528 1.386018 0.000000 29 C 2.827030 2.429266 1.385748 0.000000 30 C 2.444196 2.786316 2.382171 1.390801 0.000000 31 C 1.395961 2.380361 2.723334 2.395598 1.384992 32 H 5.631570 5.616232 6.441950 7.210577 7.223363 33 H 3.130777 3.633400 4.042075 4.048601 3.592695 34 H 3.194372 3.610455 4.995096 5.876624 5.632793 35 H 2.762513 4.041477 4.998806 5.054594 4.100397 36 H 7.296748 8.307760 9.595292 10.025718 9.212022 37 H 8.331206 9.137362 10.507057 11.154898 10.513102 38 H 10.046100 10.623189 12.008380 12.840074 12.376473 39 H 8.133934 8.167043 9.450264 10.585449 10.567689 40 H 5.881470 6.108722 7.448331 8.459056 8.302593 41 H 2.146929 1.082843 2.148022 3.404931 3.869074 42 H 3.910957 3.405603 2.147984 1.084129 2.164281 43 H 3.411469 3.870209 3.380100 2.164273 1.084427 44 H 2.737756 3.984637 4.922106 4.978897 4.046241 45 H 3.459522 4.486221 5.710712 6.133904 5.429859 46 H 3.318251 3.650966 4.731674 5.435258 5.216657 47 H 4.003763 4.725668 5.637941 5.957080 5.400706 48 H 2.661925 3.190977 3.926988 4.232205 3.841316 31 32 33 34 35 31 C 0.000000 32 H 6.483905 0.000000 33 H 3.098211 4.160775 0.000000 34 H 4.432108 4.996517 4.943667 0.000000 35 H 2.828380 7.115589 4.776525 3.479662 0.000000 36 H 7.852541 8.731082 8.558660 5.217623 5.204638 37 H 9.135992 8.351280 9.270150 5.629082 6.809804 38 H 11.030508 9.082806 10.886093 7.017238 8.935766 39 H 9.428501 7.318646 9.447767 5.007942 8.080691 40 H 7.113601 6.409189 7.535276 2.739445 5.626723 41 H 3.368915 5.269687 4.188707 3.171383 4.522626 42 H 3.389627 7.993577 4.815907 6.930781 6.061792 43 H 2.135698 8.015494 4.108908 6.553716 4.571818 44 H 2.803544 5.152360 2.689325 3.638252 2.561407 45 H 4.102992 4.591375 3.792247 2.549834 3.018599 46 H 4.241133 7.398904 6.226310 2.653871 3.062260 47 H 4.421884 8.581583 6.819169 3.883960 2.514024 48 H 3.057940 7.874984 5.714809 3.749232 2.475282 36 37 38 39 40 36 H 0.000000 37 H 2.310151 0.000000 38 H 4.710099 2.457747 0.000000 39 H 6.298427 4.958423 4.304107 0.000000 40 H 4.759817 4.299075 4.957644 2.473301 0.000000 41 H 8.204302 8.800324 10.082398 7.318667 5.418220 42 H 11.088685 12.238124 13.911752 11.561138 9.478008 43 H 9.724775 11.160528 13.128028 11.532053 9.224009 44 H 6.040972 7.100538 9.048671 8.282826 6.092900 45 H 4.833066 5.515884 7.327964 6.651676 4.579851 46 H 5.799442 6.875328 8.456747 6.390029 4.052225 47 H 5.363399 6.962605 8.867958 7.559870 5.170710 48 H 6.695762 8.108090 9.924467 8.096397 5.709348 41 42 43 44 45 41 H 0.000000 42 H 4.290145 0.000000 43 H 4.953044 2.522602 0.000000 44 H 4.470377 5.978512 4.525679 0.000000 45 H 4.562265 7.192779 6.080897 1.772959 0.000000 46 H 3.493180 6.390617 6.051092 4.763484 4.403152 47 H 4.896382 6.871449 5.979293 4.909155 4.820083 48 H 3.557253 5.129449 4.537020 4.412403 4.733624 46 47 48 46 H 0.000000 47 H 1.775705 0.000000 48 H 1.774761 1.771327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304157 0.0726331 0.0656503 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.6484597364 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= -0.001576 0.003999 -0.005885 Rot= 1.000000 -0.000179 0.000071 0.000090 Ang= -0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 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 3.33D-15 for 2209. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2270 260. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2209. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2791 368. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1793.74865284 A.U. after 9 cycles NFock= 9 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 0.000088608 -0.000050065 0.000022860 2 9 -0.000036275 0.000103369 0.000048316 3 9 -0.000099496 0.000036939 0.000054297 4 8 -0.000096760 0.000119141 -0.000133562 5 7 -0.000186820 -0.000265801 -0.000031710 6 7 -0.000002089 0.000206768 -0.000141244 7 7 -0.000146841 -0.000075281 0.000175336 8 7 -0.000060905 -0.000181974 0.000087568 9 7 0.000055485 -0.000060009 -0.000148137 10 6 0.000352286 -0.000031126 0.000047078 11 6 -0.000024750 0.000132528 -0.000081097 12 6 0.000041511 0.000182195 0.000034048 13 6 0.000207992 -0.000197266 0.000141806 14 6 0.000029331 -0.000025318 0.000073617 15 6 -0.000044965 0.000004448 -0.000008273 16 6 -0.000124777 0.000048557 -0.000029552 17 6 -0.000010017 -0.000008992 0.000121784 18 6 -0.000072603 0.000056305 -0.000020664 19 6 -0.000168659 0.000134327 0.000275851 20 6 -0.000035847 0.000019270 -0.000003580 21 6 0.000028330 -0.000035345 0.000098957 22 6 -0.000124467 0.000052508 0.000014039 23 6 0.000178080 -0.000100888 -0.000163463 24 6 -0.000082763 0.000045714 -0.000065190 25 6 0.000115312 -0.000040799 -0.000035144 26 6 0.000070483 0.000042324 -0.000026857 27 6 -0.000011132 0.000011441 0.000037647 28 6 0.000147865 -0.000053412 -0.000147570 29 6 -0.000037161 0.000034035 0.000038986 30 6 -0.000003168 -0.000000098 0.000023660 31 6 0.000071074 -0.000061753 -0.000098067 32 1 0.000019098 0.000003765 0.000019884 33 1 -0.000005867 -0.000043133 -0.000021491 34 1 -0.000001768 0.000071276 -0.000156294 35 1 0.000021121 -0.000070454 -0.000009725 36 1 -0.000012360 -0.000003205 0.000016001 37 1 0.000002866 -0.000005984 0.000016849 38 1 -0.000013615 -0.000001627 0.000019782 39 1 0.000023650 -0.000010213 -0.000022504 40 1 0.000007482 -0.000007123 0.000001218 41 1 -0.000014142 0.000001150 0.000027515 42 1 0.000014899 -0.000005527 -0.000005420 43 1 -0.000009729 -0.000000233 0.000008471 44 1 -0.000039908 -0.000010460 -0.000033400 45 1 -0.000055894 0.000025945 -0.000008195 46 1 0.000017119 0.000013818 0.000011512 47 1 0.000025171 0.000016056 0.000003878 48 1 0.000005018 -0.000015792 -0.000029819 ------------------------------------------------------------------- Cartesian Forces: Max 0.000352286 RMS 0.000087643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000349276 RMS 0.000069911 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= -2.21D-05 DEPred=-2.45D-05 R= 9.00D-01 TightC=F SS= 1.41D+00 RLast= 4.28D-02 DXNew= 3.5676D-01 1.2843D-01 Trust test= 9.00D-01 RLast= 4.28D-02 DXMaxT set to 2.12D-01 ITU= 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00243 0.00331 0.00613 0.00730 0.00787 Eigenvalues --- 0.01101 0.01176 0.01308 0.01500 0.01656 Eigenvalues --- 0.01711 0.01759 0.01801 0.01945 0.02010 Eigenvalues --- 0.02078 0.02080 0.02141 0.02147 0.02156 Eigenvalues --- 0.02181 0.02183 0.02188 0.02200 0.02213 Eigenvalues --- 0.02219 0.02222 0.02237 0.02244 0.02252 Eigenvalues --- 0.02265 0.02269 0.02285 0.02373 0.02474 Eigenvalues --- 0.02505 0.02540 0.03205 0.04174 0.04509 Eigenvalues --- 0.05009 0.05402 0.05508 0.05586 0.05626 Eigenvalues --- 0.05904 0.06823 0.07324 0.09587 0.12719 Eigenvalues --- 0.15617 0.15854 0.15972 0.15998 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16008 0.16033 0.16080 0.16819 Eigenvalues --- 0.18305 0.18776 0.20722 0.21953 0.21980 Eigenvalues --- 0.22365 0.22845 0.23236 0.23527 0.23637 Eigenvalues --- 0.23815 0.24092 0.24554 0.24926 0.24963 Eigenvalues --- 0.24989 0.24999 0.24999 0.25165 0.25365 Eigenvalues --- 0.26194 0.27377 0.28375 0.29183 0.29553 Eigenvalues --- 0.30629 0.31651 0.33464 0.34385 0.34452 Eigenvalues --- 0.34515 0.34576 0.34603 0.34760 0.35328 Eigenvalues --- 0.35419 0.35426 0.35453 0.35481 0.35500 Eigenvalues --- 0.35627 0.35772 0.35845 0.35863 0.35967 Eigenvalues --- 0.37572 0.38722 0.41014 0.41717 0.42450 Eigenvalues --- 0.43004 0.43153 0.44686 0.45504 0.46320 Eigenvalues --- 0.46732 0.46757 0.47001 0.47090 0.47618 Eigenvalues --- 0.47752 0.48115 0.48349 0.49627 0.52160 Eigenvalues --- 0.52443 0.53841 0.54406 0.56749 0.59535 Eigenvalues --- 0.63297 0.64449 1.26449 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-1.49040226D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.81349 0.07785 2.99976 -0.93396 -0.63392 RFO-DIIS coefs: -0.46222 -0.86100 Iteration 1 RMS(Cart)= 0.00591869 RMS(Int)= 0.00001301 Iteration 2 RMS(Cart)= 0.00001556 RMS(Int)= 0.00000740 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000740 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27913 0.00003 0.00019 -0.00048 -0.00029 3.27885 R2 3.23779 -0.00001 -0.00010 0.00030 0.00021 3.23800 R3 2.55678 0.00008 -0.00010 0.00032 0.00022 2.55700 R4 2.53701 -0.00012 0.00011 -0.00054 -0.00043 2.53657 R5 2.64981 -0.00024 0.00007 -0.00100 -0.00093 2.64888 R6 1.84643 -0.00017 -0.00006 0.00012 0.00006 1.84649 R7 2.54824 0.00009 0.00013 -0.00017 -0.00004 2.54820 R8 2.54124 0.00005 -0.00011 0.00020 0.00009 2.54133 R9 2.72940 -0.00003 0.00023 -0.00088 -0.00065 2.72875 R10 2.49580 0.00003 -0.00001 0.00007 0.00005 2.49586 R11 2.56473 -0.00003 0.00008 -0.00016 -0.00009 2.56464 R12 2.49633 0.00007 0.00020 -0.00043 -0.00022 2.49611 R13 2.46423 0.00008 0.00001 0.00009 0.00010 2.46433 R14 2.60308 0.00006 0.00010 -0.00011 -0.00001 2.60306 R15 2.19650 -0.00003 0.00006 -0.00017 -0.00010 2.19640 R16 2.04430 0.00003 0.00004 -0.00001 0.00003 2.04433 R17 2.04312 0.00000 -0.00004 0.00011 0.00007 2.04319 R18 2.93345 0.00007 0.00015 -0.00045 -0.00030 2.93314 R19 2.06226 0.00003 -0.00011 0.00018 0.00008 2.06234 R20 2.06247 -0.00001 -0.00010 0.00025 0.00015 2.06262 R21 2.95494 0.00027 0.00018 -0.00100 -0.00082 2.95412 R22 2.87873 0.00008 0.00005 -0.00022 -0.00017 2.87856 R23 2.89685 -0.00000 -0.00003 -0.00009 -0.00012 2.89673 R24 2.84053 0.00024 0.00018 -0.00011 0.00007 2.84059 R25 2.06675 -0.00006 -0.00010 0.00023 0.00013 2.06688 R26 2.06442 0.00001 0.00001 -0.00000 0.00001 2.06443 R27 2.06551 -0.00003 -0.00007 0.00007 0.00000 2.06552 R28 2.06494 0.00002 0.00003 0.00004 0.00007 2.06501 R29 2.59084 -0.00004 -0.00002 -0.00004 -0.00007 2.59078 R30 2.04198 0.00002 0.00004 -0.00004 0.00000 2.04198 R31 2.77573 -0.00001 0.00001 -0.00009 -0.00008 2.77565 R32 2.70044 -0.00003 -0.00016 0.00026 0.00010 2.70055 R33 2.64969 0.00007 0.00015 -0.00024 -0.00009 2.64960 R34 2.64847 0.00008 0.00022 -0.00031 -0.00009 2.64838 R35 2.61674 -0.00009 -0.00005 -0.00008 -0.00013 2.61661 R36 2.05055 0.00000 -0.00003 0.00009 0.00005 2.05060 R37 2.64892 0.00010 0.00017 -0.00021 -0.00003 2.64889 R38 2.04961 0.00002 0.00000 0.00004 0.00005 2.04965 R39 2.64719 0.00005 0.00012 -0.00018 -0.00006 2.64714 R40 2.61865 -0.00008 -0.00007 0.00001 -0.00006 2.61859 R41 2.04980 0.00003 0.00003 0.00002 0.00005 2.04984 R42 2.04894 -0.00000 -0.00001 0.00004 0.00004 2.04897 R43 2.63624 -0.00000 0.00008 -0.00020 -0.00012 2.63613 R44 2.63798 0.00001 -0.00004 0.00002 -0.00001 2.63798 R45 2.61919 0.00007 0.00001 0.00009 0.00011 2.61930 R46 2.04628 0.00000 0.00001 -0.00000 0.00001 2.04629 R47 2.61868 0.00002 0.00006 -0.00005 0.00001 2.61870 R48 2.62823 -0.00000 -0.00005 0.00012 0.00006 2.62829 R49 2.04871 0.00001 0.00003 -0.00004 -0.00002 2.04869 R50 2.61725 -0.00004 0.00004 -0.00014 -0.00010 2.61715 R51 2.04927 0.00000 -0.00001 0.00004 0.00003 2.04930 A1 1.56440 0.00015 0.00011 0.00012 0.00023 1.56463 A2 1.85699 -0.00005 -0.00051 -0.00156 -0.00207 1.85492 A3 1.91426 -0.00013 -0.00012 -0.00008 -0.00020 1.91405 A4 2.10949 0.00015 -0.00009 0.00067 0.00057 2.11006 A5 2.25870 -0.00002 0.00021 -0.00052 -0.00032 2.25838 A6 1.78693 0.00021 0.00031 0.00011 0.00042 1.78735 A7 1.78406 0.00018 0.00021 0.00028 0.00049 1.78454 A8 1.96027 0.00006 -0.00007 0.00028 0.00021 1.96049 A9 2.01112 -0.00022 -0.00035 -0.00022 -0.00057 2.01056 A10 2.12119 0.00011 0.00017 0.00010 0.00027 2.12146 A11 2.15085 0.00011 0.00017 0.00011 0.00029 2.15114 A12 1.92840 -0.00004 -0.00005 -0.00008 -0.00014 1.92826 A13 2.14589 -0.00001 -0.00012 0.00004 -0.00009 2.14580 A14 2.20884 0.00005 0.00019 0.00005 0.00023 2.20907 A15 1.96595 -0.00003 -0.00021 -0.00014 -0.00035 1.96560 A16 1.90039 0.00001 0.00021 -0.00016 0.00005 1.90044 A17 1.85709 0.00004 0.00007 0.00040 0.00047 1.85756 A18 1.92942 -0.00002 0.00014 -0.00062 -0.00048 1.92894 A19 1.91246 0.00001 0.00001 0.00023 0.00024 1.91270 A20 1.89608 -0.00002 -0.00023 0.00035 0.00012 1.89620 A21 1.91717 0.00010 0.00013 0.00043 0.00055 1.91772 A22 1.92664 0.00004 -0.00016 -0.00081 -0.00099 1.92565 A23 1.87196 -0.00012 -0.00007 0.00011 0.00004 1.87200 A24 1.90789 -0.00003 0.00001 -0.00009 -0.00009 1.90780 A25 1.91396 -0.00008 -0.00006 0.00020 0.00014 1.91410 A26 1.92599 0.00008 0.00018 0.00018 0.00036 1.92635 A27 1.94599 -0.00012 -0.00013 -0.00053 -0.00068 1.94531 A28 1.92699 0.00033 0.00002 -0.00132 -0.00130 1.92568 A29 1.88484 -0.00007 0.00020 0.00021 0.00042 1.88526 A30 1.91078 -0.00011 0.00037 -0.00019 0.00015 1.91093 A31 1.90362 0.00007 -0.00016 0.00073 0.00057 1.90419 A32 1.89050 -0.00010 -0.00027 0.00118 0.00091 1.89142 A33 1.92341 -0.00004 0.00010 -0.00076 -0.00067 1.92274 A34 1.92681 -0.00001 -0.00016 0.00053 0.00037 1.92718 A35 1.93042 0.00004 0.00002 0.00008 0.00009 1.93051 A36 1.89688 0.00002 0.00002 0.00012 0.00014 1.89702 A37 1.89578 -0.00000 0.00012 -0.00025 -0.00014 1.89564 A38 1.88967 -0.00001 -0.00007 0.00030 0.00022 1.88989 A39 1.98247 -0.00017 -0.00006 -0.00015 -0.00024 1.98223 A40 2.14198 -0.00007 -0.00025 0.00128 0.00098 2.14297 A41 2.15842 0.00024 0.00043 -0.00110 -0.00071 2.15771 A42 1.92786 -0.00011 -0.00010 -0.00008 -0.00019 1.92767 A43 2.10682 0.00005 0.00007 0.00006 0.00013 2.10695 A44 2.24825 0.00006 0.00004 -0.00000 0.00004 2.24829 A45 1.98968 0.00007 0.00016 -0.00017 -0.00001 1.98967 A46 2.08862 -0.00004 -0.00005 0.00005 0.00001 2.08862 A47 2.20480 -0.00003 -0.00011 0.00013 0.00001 2.20481 A48 2.11499 0.00000 -0.00006 -0.00002 -0.00008 2.11490 A49 2.09315 -0.00003 -0.00006 0.00015 0.00009 2.09324 A50 2.07504 0.00003 0.00013 -0.00013 -0.00000 2.07504 A51 2.10854 -0.00001 -0.00008 0.00012 0.00005 2.10859 A52 2.09819 0.00002 0.00014 -0.00023 -0.00010 2.09809 A53 2.07630 -0.00001 -0.00005 0.00010 0.00005 2.07634 A54 2.09029 -0.00002 -0.00012 0.00020 0.00008 2.09037 A55 2.09993 0.00000 -0.00012 0.00027 0.00015 2.10008 A56 2.09292 0.00002 0.00025 -0.00047 -0.00023 2.09269 A57 2.09384 -0.00008 -0.00012 0.00000 -0.00012 2.09372 A58 2.09555 0.00006 -0.00015 0.00049 0.00034 2.09589 A59 2.09379 0.00002 0.00027 -0.00049 -0.00022 2.09357 A60 2.09020 -0.00000 -0.00020 0.00042 0.00022 2.09043 A61 2.09299 0.00001 0.00024 -0.00048 -0.00024 2.09274 A62 2.09999 -0.00001 -0.00004 0.00006 0.00002 2.10001 A63 2.10845 -0.00003 0.00000 -0.00013 -0.00012 2.10833 A64 2.08261 0.00002 0.00011 -0.00008 0.00003 2.08264 A65 2.09209 0.00000 -0.00011 0.00021 0.00010 2.09219 A66 2.09984 -0.00003 0.00016 -0.00016 -0.00003 2.09981 A67 2.14032 0.00005 -0.00003 -0.00011 -0.00016 2.14016 A68 2.04292 -0.00001 -0.00007 0.00026 0.00018 2.04310 A69 2.09448 0.00001 0.00004 -0.00009 -0.00005 2.09442 A70 2.08677 -0.00004 0.00006 -0.00035 -0.00030 2.08647 A71 2.10194 0.00002 -0.00008 0.00044 0.00035 2.10229 A72 2.07017 0.00003 -0.00003 0.00021 0.00018 2.07035 A73 2.07621 0.00001 0.00005 -0.00010 -0.00005 2.07617 A74 2.13680 -0.00004 -0.00002 -0.00011 -0.00013 2.13667 A75 2.06257 0.00002 0.00001 0.00012 0.00013 2.06271 A76 2.10051 -0.00002 0.00003 -0.00025 -0.00021 2.10029 A77 2.12011 0.00001 -0.00004 0.00012 0.00008 2.12019 A78 2.08248 0.00001 -0.00003 -0.00002 -0.00004 2.08244 A79 2.11967 0.00001 -0.00004 0.00017 0.00013 2.11981 A80 2.08103 -0.00001 0.00007 -0.00016 -0.00009 2.08094 A81 2.08291 0.00002 -0.00007 -0.00001 -0.00008 2.08283 A82 2.05315 -0.00004 -0.00000 0.00018 0.00017 2.05332 A83 2.14712 0.00002 0.00008 -0.00017 -0.00009 2.14703 A84 3.13707 0.00035 0.00069 0.01168 0.01237 3.14944 A85 3.14119 0.00008 0.00033 0.00457 0.00490 3.14609 D1 0.00028 0.00003 0.00020 0.00155 0.00174 0.00203 D2 3.11617 0.00001 0.00034 0.00264 0.00296 3.11913 D3 0.00717 -0.00002 -0.00008 -0.00132 -0.00140 0.00576 D4 -3.11214 -0.00001 -0.00012 -0.00056 -0.00067 -3.11281 D5 1.26357 0.00007 0.00006 0.00062 0.00068 1.26425 D6 -0.84157 0.00001 0.00009 0.00098 0.00107 -0.84050 D7 -2.94053 -0.00004 0.00002 0.00116 0.00118 -2.93935 D8 0.00352 -0.00002 -0.00002 -0.00058 -0.00060 0.00292 D9 3.10758 -0.00000 -0.00057 0.00110 0.00057 3.10815 D10 -0.00422 -0.00002 -0.00010 -0.00024 -0.00034 -0.00456 D11 -3.13488 -0.00001 0.00041 -0.00135 -0.00095 -3.13583 D12 -3.10410 -0.00004 0.00045 -0.00214 -0.00167 -3.10577 D13 0.04842 -0.00003 0.00096 -0.00325 -0.00227 0.04615 D14 -1.57360 -0.00001 -0.00046 0.00062 0.00016 -1.57343 D15 2.56288 0.00002 -0.00064 0.00162 0.00098 2.56386 D16 0.52221 0.00001 -0.00053 0.00108 0.00056 0.52276 D17 1.52224 0.00001 -0.00109 0.00268 0.00160 1.52384 D18 -0.62446 0.00004 -0.00127 0.00368 0.00241 -0.62205 D19 -2.66514 0.00003 -0.00116 0.00314 0.00199 -2.66315 D20 -0.00183 0.00005 0.00014 0.00124 0.00139 -0.00044 D21 3.13310 -0.00001 -0.00009 -0.00018 -0.00027 3.13283 D22 -0.00058 -0.00006 -0.00020 -0.00138 -0.00159 -0.00217 D23 -3.13538 0.00000 0.00003 0.00007 0.00010 -3.13528 D24 0.00284 0.00004 0.00018 0.00092 0.00110 0.00394 D25 3.13301 0.00003 -0.00035 0.00208 0.00173 3.13474 D26 -0.00771 -0.00003 -0.00026 -0.00133 -0.00158 -0.00929 D27 -3.12332 0.00000 -0.00033 -0.00247 -0.00283 -3.12615 D28 0.01356 0.00001 0.00019 0.00028 0.00047 0.01403 D29 3.14141 0.00000 0.00015 0.00097 0.00112 -3.14066 D30 0.91665 -0.00005 0.00101 0.00126 0.00227 0.91891 D31 3.03308 0.00005 0.00086 0.00047 0.00133 3.03442 D32 -1.13649 0.00008 0.00105 0.00076 0.00181 -1.13468 D33 3.04704 -0.00007 0.00124 0.00050 0.00174 3.04878 D34 -1.11971 0.00004 0.00109 -0.00029 0.00081 -1.11891 D35 0.99391 0.00006 0.00128 -0.00000 0.00128 0.99519 D36 -1.14692 -0.00009 0.00105 0.00070 0.00174 -1.14518 D37 0.96951 0.00001 0.00090 -0.00009 0.00081 0.97033 D38 3.08313 0.00004 0.00109 0.00019 0.00129 3.08442 D39 -1.05466 0.00008 0.00188 0.00127 0.00315 -1.05151 D40 1.07349 0.00009 0.00221 -0.00025 0.00198 1.07547 D41 3.13746 0.00011 0.00203 0.00055 0.00259 3.14005 D42 3.11785 -0.00005 0.00185 0.00131 0.00315 3.12099 D43 -1.03719 -0.00005 0.00218 -0.00021 0.00198 -1.03522 D44 1.02678 -0.00002 0.00200 0.00059 0.00259 1.02936 D45 1.01155 0.00001 0.00181 0.00101 0.00281 1.01436 D46 3.13969 0.00002 0.00214 -0.00051 0.00164 3.14133 D47 -1.07952 0.00005 0.00196 0.00029 0.00225 -1.07728 D48 -0.01608 0.00004 0.00001 -0.00111 -0.00110 -0.01718 D49 -3.14099 0.00006 -0.00042 -0.00045 -0.00087 3.14133 D50 2.06507 0.00005 0.00008 -0.00042 -0.00034 2.06473 D51 -1.05984 0.00007 -0.00035 0.00024 -0.00011 -1.05995 D52 -2.11546 0.00002 0.00016 -0.00030 -0.00013 -2.11559 D53 1.04282 0.00003 -0.00027 0.00037 0.00009 1.04292 D54 1.00532 0.00013 0.00051 -0.00232 -0.00181 1.00351 D55 3.10089 0.00012 0.00051 -0.00233 -0.00183 3.09906 D56 -1.09120 0.00013 0.00032 -0.00157 -0.00125 -1.09245 D57 -1.13216 -0.00013 0.00035 -0.00017 0.00019 -1.13198 D58 0.96340 -0.00014 0.00035 -0.00018 0.00017 0.96357 D59 3.05450 -0.00013 0.00016 0.00058 0.00074 3.05524 D60 3.08526 0.00001 0.00057 -0.00191 -0.00134 3.08392 D61 -1.10236 -0.00000 0.00057 -0.00192 -0.00136 -1.10372 D62 0.98874 0.00001 0.00037 -0.00116 -0.00079 0.98795 D63 2.37679 -0.00001 0.00126 -0.00062 0.00064 2.37744 D64 -0.79311 -0.00005 0.00139 0.00061 0.00199 -0.79111 D65 -1.75761 -0.00002 0.00131 -0.00228 -0.00097 -1.75858 D66 1.35568 -0.00005 0.00143 -0.00106 0.00038 1.35606 D67 0.31630 -0.00005 0.00116 -0.00082 0.00034 0.31664 D68 -2.85360 -0.00009 0.00128 0.00040 0.00168 -2.85192 D69 -0.01308 0.00001 -0.00003 0.00089 0.00085 -0.01223 D70 -3.13985 0.00002 0.00001 0.00014 0.00015 -3.13970 D71 3.10392 -0.00001 -0.00000 0.00005 0.00005 3.10396 D72 -0.02285 0.00000 0.00004 -0.00070 -0.00065 -0.02350 D73 2.86680 0.00002 -0.00024 0.00026 0.00002 2.86681 D74 -0.27595 0.00001 -0.00021 0.00040 0.00019 -0.27577 D75 -0.29038 0.00001 -0.00029 0.00104 0.00075 -0.28963 D76 2.85005 0.00000 -0.00025 0.00118 0.00092 2.85098 D77 3.12997 -0.00001 0.00002 0.00010 0.00012 3.13009 D78 -0.03075 -0.00000 0.00017 -0.00031 -0.00014 -0.03089 D79 -0.01047 -0.00000 -0.00001 -0.00004 -0.00006 -0.01053 D80 3.11199 0.00000 0.00013 -0.00045 -0.00031 3.11168 D81 -3.13308 0.00001 -0.00004 -0.00009 -0.00013 -3.13321 D82 0.00023 0.00000 -0.00012 0.00004 -0.00008 0.00014 D83 0.00738 -0.00000 -0.00001 0.00005 0.00004 0.00742 D84 3.14069 -0.00000 -0.00010 0.00018 0.00008 3.14077 D85 0.00631 0.00000 0.00005 0.00001 0.00006 0.00637 D86 3.13827 0.00000 0.00009 -0.00016 -0.00008 3.13819 D87 -3.11639 -0.00000 -0.00011 0.00042 0.00031 -3.11608 D88 0.01557 -0.00000 -0.00007 0.00025 0.00018 0.01575 D89 3.13905 0.00000 -0.00002 -0.00008 -0.00010 3.13895 D90 0.00105 -0.00000 -0.00005 0.00001 -0.00004 0.00101 D91 0.00705 -0.00000 -0.00005 0.00008 0.00003 0.00708 D92 -3.13095 -0.00000 -0.00009 0.00018 0.00009 -3.13086 D93 3.14110 -0.00000 -0.00000 0.00009 0.00009 3.14119 D94 0.00296 -0.00000 0.00008 -0.00012 -0.00004 0.00292 D95 -0.00409 0.00000 0.00003 -0.00001 0.00002 -0.00407 D96 3.14096 0.00000 0.00012 -0.00022 -0.00010 3.14085 D97 -0.00019 0.00000 0.00000 -0.00002 -0.00002 -0.00021 D98 -3.13345 0.00000 0.00009 -0.00016 -0.00007 -3.13352 D99 3.13794 -0.00000 -0.00009 0.00019 0.00010 3.13804 D100 0.00467 0.00000 0.00000 0.00006 0.00006 0.00473 D101 -3.12556 -0.00000 -0.00014 0.00023 0.00008 -3.12548 D102 0.01490 0.00001 0.00006 -0.00037 -0.00031 0.01459 D103 0.00025 -0.00002 0.00027 -0.00040 -0.00014 0.00012 D104 3.14071 -0.00001 0.00047 -0.00101 -0.00053 3.14019 D105 -0.01395 0.00004 0.00023 -0.00081 -0.00058 -0.01453 D106 3.12565 -0.00001 0.00008 -0.00014 -0.00007 3.12558 D107 -3.13937 0.00006 -0.00021 -0.00016 -0.00036 -3.13973 D108 0.00023 0.00001 -0.00036 0.00050 0.00015 0.00038 D109 3.14099 0.00001 -0.00010 0.00010 0.00000 3.14099 D110 -0.00058 0.00001 -0.00002 0.00019 0.00017 -0.00041 D111 0.00054 -0.00000 -0.00032 0.00071 0.00040 0.00094 D112 -3.14103 0.00001 -0.00025 0.00080 0.00056 -3.14047 D113 -3.14117 0.00000 -0.00007 0.00005 -0.00002 -3.14119 D114 0.00014 -0.00000 0.00005 0.00007 0.00012 0.00026 D115 0.00040 -0.00000 -0.00015 -0.00005 -0.00019 0.00021 D116 -3.14148 -0.00001 -0.00002 -0.00003 -0.00004 -3.14152 D117 0.00009 -0.00001 0.00006 0.00013 0.00019 0.00027 D118 -3.14069 -0.00001 0.00009 0.00019 0.00028 -3.14041 D119 -3.14122 -0.00000 -0.00008 0.00011 0.00004 -3.14118 D120 0.00119 -0.00001 -0.00005 0.00017 0.00013 0.00132 D121 3.13922 -0.00005 0.00005 0.00028 0.00033 3.13955 D122 -0.00041 0.00000 0.00020 -0.00037 -0.00017 -0.00058 D123 -0.00317 -0.00004 0.00002 0.00022 0.00024 -0.00293 D124 3.14039 0.00001 0.00017 -0.00043 -0.00026 3.14012 Item Value Threshold Converged? Maximum Force 0.000349 0.000002 NO RMS Force 0.000070 0.000001 NO Maximum Displacement 0.021950 0.000006 NO RMS Displacement 0.005924 0.000004 NO Predicted change in Energy=-6.854072D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.974924 7.951591 6.682464 2 9 0 -2.002676 10.814110 2.803283 3 9 0 2.381660 9.376767 -0.037989 4 8 0 1.071363 8.415319 4.469305 5 7 0 1.116852 11.182427 5.102713 6 7 0 2.113219 10.904140 5.967659 7 7 0 2.719043 12.579110 4.574865 8 7 0 -0.493203 7.383457 6.484456 9 7 0 3.783570 4.251727 11.968669 10 6 0 3.047867 11.766400 5.610837 11 6 0 1.495528 12.177375 4.281000 12 6 0 -0.111639 10.423683 5.117761 13 6 0 -0.061701 9.188067 4.179712 14 6 0 -1.360964 8.340291 4.371939 15 6 0 -1.376306 7.119585 3.444913 16 6 0 -1.482398 7.887046 5.800001 17 6 0 -2.190064 7.260261 8.039689 18 6 0 -0.867558 7.029201 7.761882 19 6 0 2.992176 4.729069 11.263870 20 6 0 0.124142 6.445317 8.674579 21 6 0 -0.112819 6.374340 10.054696 22 6 0 0.821517 5.810067 10.906673 23 6 0 2.023596 5.309356 10.387881 24 6 0 2.275757 5.382440 9.011900 25 6 0 1.331829 5.945995 8.168354 26 6 0 0.062418 9.647533 2.732703 27 6 0 1.179468 9.294619 1.975330 28 6 0 1.294940 9.732175 0.665210 29 6 0 0.331261 10.521250 0.057754 30 6 0 -0.787928 10.880436 0.801272 31 6 0 -0.901371 10.442816 2.110345 32 1 0 3.999372 11.814154 6.123354 33 1 0 0.855895 12.574847 3.505175 34 1 0 0.892614 7.976659 5.323936 35 1 0 -2.218510 8.977798 4.138522 36 1 0 -2.739639 7.045340 8.944901 37 1 0 -1.028405 6.779523 10.473071 38 1 0 0.631411 5.762108 11.973435 39 1 0 3.206540 4.995351 8.611344 40 1 0 1.522082 5.996600 7.102106 41 1 0 1.952668 8.679711 2.418738 42 1 0 0.456058 10.844507 -0.969499 43 1 0 -1.574794 11.495280 0.378401 44 1 0 -0.936737 11.081773 4.839986 45 1 0 -0.259007 10.095179 6.148161 46 1 0 -0.494379 6.500069 3.623382 47 1 0 -2.270106 6.516320 3.623507 48 1 0 -1.377076 7.431823 2.397714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918061 0.000000 3 F 8.711406 5.418595 0.000000 4 O 4.635251 4.240229 4.791342 0.000000 5 N 5.447618 3.892877 5.593475 2.839043 0.000000 6 N 5.926018 5.192492 6.202639 3.086221 1.348452 7 N 7.633948 5.343066 5.625589 4.479191 2.190060 8 N 2.553610 5.253467 7.401378 2.751988 4.351283 9 N 9.343992 12.670825 13.129784 8.996223 10.113721 10 C 7.209380 5.856381 6.169554 4.054553 2.080392 11 C 6.603728 4.034795 5.223246 3.790573 1.344816 12 C 4.093645 3.014177 5.821884 2.419404 1.443991 13 C 4.034787 2.882006 4.877973 1.401727 2.493670 14 C 2.845081 2.998708 5.876136 2.435431 3.840747 15 C 3.705341 3.801781 5.598909 2.952862 5.046863 16 C 1.735091 4.221221 7.157677 2.927716 4.254627 17 C 1.713476 6.331263 9.519933 4.971791 5.911421 18 C 2.541050 6.340484 8.769634 4.064702 5.315859 19 C 8.184143 11.556721 12.235434 7.965179 9.117156 20 C 3.980149 7.621143 9.465655 4.739459 6.015307 21 C 4.695882 8.710115 10.821242 6.063372 7.010844 22 C 6.069845 9.933853 11.616411 6.949062 7.914255 23 C 6.759935 10.199966 11.196910 6.751540 7.952870 24 C 6.292572 9.292736 9.892742 5.593218 7.089757 25 C 4.977791 7.975052 8.956361 4.455151 6.071622 26 C 5.263295 2.372866 3.623387 2.356291 3.014080 27 C 6.420266 3.622209 2.346372 2.646653 3.653528 28 C 7.590096 4.076298 1.342298 4.031779 4.671871 29 C 7.837142 3.615378 2.350136 4.944136 5.148390 30 C 6.924558 2.342661 3.607168 4.794605 4.713998 31 C 5.604471 1.353105 4.065721 3.683357 3.684360 32 H 7.992046 6.931633 6.820556 4.781338 3.122452 33 H 6.792999 3.429909 5.010955 4.275236 2.135195 34 H 4.099277 4.773627 5.738275 0.977122 3.221207 35 H 2.845506 2.280677 6.226072 3.353963 4.112748 36 H 2.448524 7.243357 10.599791 6.035855 6.837429 37 H 4.419432 8.720822 11.351502 6.567348 7.268318 38 H 6.767116 10.795963 12.665047 7.971515 8.764835 39 H 7.118317 9.732804 9.730786 5.780281 7.413313 40 H 4.921499 7.356099 7.946405 3.603469 5.572665 41 H 6.556728 4.510907 2.589484 2.247538 3.763762 42 H 8.870915 4.503352 2.594207 5.988334 6.117401 43 H 7.366092 2.554824 4.507217 5.764009 5.446279 44 H 4.164970 2.314310 6.141127 3.358549 2.072772 45 H 3.500950 3.839981 6.764443 2.722200 2.041582 46 H 4.197381 4.643110 5.472899 2.614444 5.168072 47 H 3.451665 4.383524 6.574772 3.935351 5.952486 48 H 4.602430 3.463484 4.882986 3.354640 5.253925 6 7 8 9 10 6 N 0.000000 7 N 2.261066 0.000000 8 N 4.410865 6.399990 0.000000 9 N 9.113551 11.186906 7.627261 0.000000 10 C 1.320750 1.357152 5.701980 9.870846 0.000000 11 C 2.201701 1.320885 5.638432 11.276138 2.084976 12 C 2.429642 3.599078 3.355059 10.010027 3.468211 13 C 3.297262 4.403165 2.958826 9.991067 4.285479 14 C 4.603215 5.886868 2.476140 10.044546 5.719342 15 C 5.732704 6.917737 3.176212 10.368383 6.771811 16 C 4.696747 6.416271 1.304066 8.888106 5.967284 17 C 6.007446 8.024617 2.305052 7.757091 7.323969 18 C 5.207632 7.336367 1.377482 6.858893 6.511421 19 C 8.182538 10.317003 6.483552 1.162283 9.026844 20 C 5.582558 7.820779 2.461272 5.390202 6.800633 21 C 6.494476 8.749124 3.729561 4.832248 7.668907 22 C 7.211930 9.461096 4.874428 3.511412 8.275289 23 C 7.130779 9.334030 5.086541 2.591328 8.097079 24 C 6.307377 8.466159 4.249610 3.506351 7.274498 25 C 5.480587 7.670446 2.869242 4.829490 6.585043 26 C 4.031102 4.364099 4.417058 11.325403 4.656840 27 C 4.404673 4.462708 5.175190 11.492560 4.776770 28 C 5.491725 5.041678 6.525148 12.806123 5.627615 29 C 6.184574 5.508229 7.199165 13.895872 6.306114 30 C 5.925265 5.424421 6.679394 13.767685 6.215317 31 C 4.917259 4.872885 5.353422 12.548498 5.440753 32 H 2.099985 2.149934 6.320182 9.560575 1.081812 33 H 3.230472 2.148389 6.135691 12.226052 3.145177 34 H 3.236418 5.007944 1.902415 8.147713 4.369160 35 H 5.081379 6.126930 3.319942 10.939467 6.138301 36 H 6.877831 8.917233 3.348820 7.713605 8.179219 37 H 6.868844 9.081157 4.069426 5.637524 8.070084 38 H 8.043979 10.274656 5.832874 3.495336 9.075981 39 H 6.564924 8.604896 4.890277 3.486771 7.407788 40 H 5.071525 7.151860 2.523140 5.642903 6.151625 41 H 4.191503 4.521231 4.918599 10.684588 4.573467 42 H 7.132593 6.234574 8.272932 14.897425 7.132193 43 H 6.722402 6.100986 7.440486 14.680444 6.987194 44 H 3.256598 3.959423 4.071676 10.942987 4.115822 45 H 2.512858 4.184968 2.742513 9.185133 3.743943 46 H 5.629480 6.941624 2.994348 9.643635 6.650693 47 H 6.630351 7.909116 3.477692 10.555430 7.732636 48 H 6.081419 6.929123 4.181510 11.329098 6.978025 11 12 13 14 15 11 C 0.000000 12 C 2.521625 0.000000 13 C 3.372119 1.552153 0.000000 14 C 4.784457 2.541178 1.563252 0.000000 15 C 5.876029 3.913422 2.558658 1.532885 0.000000 16 C 5.438964 2.962931 2.517215 1.503177 2.479252 17 C 7.203425 4.781710 4.811006 3.912322 4.668400 18 C 6.648640 4.368672 4.259348 3.667987 4.347783 19 C 10.318803 8.935153 8.910338 8.915687 9.270075 20 C 7.351240 5.341717 5.268875 4.930435 5.482280 21 C 8.342516 6.385179 6.514223 6.141381 6.770600 22 C 9.213927 7.461081 7.579113 7.339483 7.888164 23 C 9.205571 7.647858 7.611453 7.538791 7.939841 24 C 8.316328 6.802802 6.580011 6.595746 6.880885 25 C 7.346320 5.607086 5.325619 5.234172 5.569758 26 C 3.294105 2.514201 1.523269 2.534164 2.994610 27 C 3.704901 3.580031 2.532026 3.620534 3.663663 28 C 4.369574 4.720367 3.806344 4.767704 4.657030 29 C 4.683383 5.080291 4.349981 5.121757 5.095091 30 C 4.359441 4.392957 3.847776 4.419317 4.634547 31 C 3.669545 3.109436 2.561586 3.121961 3.612548 32 H 3.129766 4.454777 5.212139 6.623321 7.623053 33 H 1.081211 2.857282 3.573131 4.857695 5.894594 34 H 4.370039 2.653103 1.920280 2.473285 3.068111 35 H 4.904250 2.736494 2.167426 1.093748 2.154845 36 H 8.125664 5.741654 5.871087 4.948700 5.666927 37 H 8.593532 6.542149 6.807493 6.306379 7.044976 38 H 10.053651 8.323621 8.541645 8.270389 8.866192 39 H 8.559260 7.258253 6.920956 7.072714 7.225432 40 H 6.794213 5.119154 4.608059 4.610711 4.799668 41 H 3.988816 3.819363 2.723443 3.861393 3.816949 42 H 5.515865 6.128140 5.433806 6.172813 6.059673 43 H 5.012226 5.074512 4.697089 5.093919 5.346924 44 H 2.725568 1.091342 2.188098 2.813318 4.223551 45 H 3.301549 1.091493 2.176367 2.729269 4.172538 46 H 6.051777 4.215971 2.778857 2.167424 1.092451 47 H 6.830801 4.707363 3.510648 2.171074 1.093024 48 H 5.858232 4.236887 2.826680 2.173278 1.092757 16 17 18 19 20 16 C 0.000000 17 C 2.431018 0.000000 18 C 2.227758 1.370980 0.000000 19 C 7.736181 6.607412 5.696672 0.000000 20 C 3.594823 2.534318 1.468811 4.227949 0.000000 21 C 4.718735 3.026559 2.501094 3.716182 1.402109 22 C 5.974945 4.403667 3.772131 2.451103 2.423245 23 C 6.323379 5.203361 4.267612 1.429069 2.798881 24 C 5.541938 4.941150 3.762287 2.451840 2.423416 25 C 4.158924 3.761327 2.485128 3.717510 1.401462 26 C 3.859285 6.239938 5.745708 10.274025 6.750103 27 C 4.867741 7.229717 6.542677 10.507480 7.356098 28 C 6.122433 8.522825 7.895899 11.842436 8.736372 29 C 6.572807 8.983452 8.543136 12.892124 9.534454 30 C 5.867705 8.213789 7.955404 12.711981 9.082462 31 C 4.525827 6.851751 6.602559 11.471427 7.753763 32 H 6.751040 7.919558 7.019085 8.811231 7.095814 33 H 5.719206 7.621319 7.200280 11.239096 8.051667 34 H 2.423912 4.170304 3.152691 7.087864 3.763292 35 H 2.119461 4.262610 4.330225 9.796609 5.698886 36 H 3.489917 1.080571 2.214606 6.602759 2.938425 37 H 4.823930 2.738962 2.727408 4.582008 2.162089 38 H 6.862568 5.067499 4.646462 2.672800 3.406838 39 H 6.184796 5.880472 4.632107 2.674463 3.406990 40 H 3.781027 4.031864 2.685508 4.592178 2.151339 41 H 4.884766 7.125458 6.263150 9.742921 6.889962 42 H 7.637428 10.050584 9.620059 13.909917 10.605248 43 H 6.513189 8.775492 8.658050 13.606332 9.859771 44 H 3.380186 5.139346 4.996559 9.851878 6.109525 45 H 2.548285 3.917093 3.517762 8.095419 4.455456 46 H 2.763613 4.791347 4.188846 8.583097 5.089220 47 H 2.690074 4.479120 4.399584 9.447805 5.590241 48 H 3.434221 5.702829 5.403333 10.247144 6.528850 21 22 23 24 25 21 C 0.000000 22 C 1.384649 0.000000 23 C 2.410285 1.401731 0.000000 24 C 2.788653 2.426488 1.400804 0.000000 25 C 2.414285 2.788778 2.410425 1.385700 0.000000 26 C 8.022224 9.061796 9.014862 7.906845 6.697693 27 C 8.687589 9.593702 9.346972 8.125288 7.042020 28 C 10.070715 10.977004 10.706194 9.463056 8.404386 29 C 10.832032 11.837847 11.693560 10.505482 9.365678 30 C 10.314385 11.420073 11.438735 10.345460 9.116797 31 C 8.960303 10.089900 10.169830 9.128692 7.868167 32 H 7.871286 8.308307 8.025103 7.258202 6.762626 33 H 9.070883 10.027243 10.075838 9.169010 8.118709 34 H 5.094940 5.988833 5.834137 4.716369 3.522388 35 H 6.798018 8.067475 8.396870 7.541542 6.167357 36 H 2.929517 4.249268 5.271076 5.284310 4.288174 37 H 1.085131 2.133089 3.388711 3.873546 3.402528 38 H 2.147153 1.084630 2.158042 3.408623 3.873375 39 H 3.873374 3.408905 2.157322 1.084730 2.148141 40 H 3.396083 3.873024 3.394133 2.143019 1.084271 41 H 8.239468 9.031024 8.652835 7.378764 6.396619 42 H 11.909613 12.904363 12.731266 11.522751 10.404939 43 H 11.045003 12.202805 12.304623 11.257480 9.996319 44 H 7.073328 8.227213 8.536012 7.759342 6.526917 45 H 5.396947 6.494086 6.788932 6.069262 4.881359 46 H 6.443849 7.433304 7.315493 6.161077 4.929382 47 H 6.784854 7.943641 8.102431 7.140401 5.827078 48 H 7.832368 8.936794 8.939362 7.828832 6.545696 26 27 28 29 30 26 C 0.000000 27 C 1.394979 0.000000 28 C 2.408486 1.386075 0.000000 29 C 2.826838 2.429233 1.385756 0.000000 30 C 2.444088 2.786373 2.382300 1.390834 0.000000 31 C 1.395956 2.380437 2.723455 2.395551 1.384938 32 H 5.629420 5.613023 6.437385 7.205424 7.219046 33 H 3.129774 3.633871 4.042146 4.046877 3.589467 34 H 3.193044 3.610051 4.994741 5.875605 5.631220 35 H 2.761793 4.040548 4.997730 5.053339 4.099248 36 H 7.294816 8.306238 9.594280 10.024658 9.210637 37 H 8.326384 9.133018 10.502868 11.150249 10.508045 38 H 10.040488 10.617961 12.003235 12.834445 12.370490 39 H 8.129374 8.162685 9.446310 10.581432 10.563486 40 H 5.878062 6.105583 7.445787 8.456560 8.299910 41 H 2.146696 1.082849 2.148290 3.405066 3.869142 42 H 3.910754 3.405509 2.147854 1.084121 2.164352 43 H 3.411359 3.870278 3.380262 2.164393 1.084440 44 H 2.737882 3.984784 4.922454 4.979131 4.046466 45 H 3.459632 4.485826 5.710454 6.133760 5.430065 46 H 3.318111 3.650664 4.732753 5.437397 5.219013 47 H 4.004834 4.725991 5.639397 5.959964 5.404385 48 H 2.663406 3.191291 3.928468 4.235373 3.845602 31 32 33 34 35 31 C 0.000000 32 H 6.480902 0.000000 33 H 3.095010 4.161125 0.000000 34 H 4.430291 5.001738 4.944954 0.000000 35 H 2.827478 7.116638 4.774081 3.476576 0.000000 36 H 7.850684 8.724505 8.549500 5.212677 5.206463 37 H 9.130774 8.339430 9.256778 5.624681 6.809940 38 H 11.024472 9.066083 10.870843 7.013436 8.935803 39 H 9.424055 7.301696 9.436485 5.004948 8.080669 40 H 7.110530 6.398348 7.526955 2.734731 5.626936 41 H 3.368856 5.266679 4.189909 3.171463 4.521642 42 H 3.389603 7.987731 4.814213 6.929824 6.060511 43 H 2.135605 8.011085 4.104927 6.551878 4.570622 44 H 2.803650 5.152532 2.687846 3.636271 2.561583 45 H 4.103345 4.592307 3.791719 2.548275 3.021067 46 H 4.242662 7.394806 6.224158 2.644986 3.062212 47 H 4.424983 8.580363 6.818477 3.876448 2.515309 48 H 3.061855 7.873463 5.715183 3.743142 2.475573 36 37 38 39 40 36 H 0.000000 37 H 2.309607 0.000000 38 H 4.709849 2.457888 0.000000 39 H 6.298473 4.958232 4.303819 0.000000 40 H 4.760044 4.298996 4.957633 2.473399 0.000000 41 H 8.202422 8.796010 10.077220 7.314033 5.414649 42 H 11.087898 12.233566 13.906152 11.557263 9.475727 43 H 9.723361 11.155235 13.121791 11.527862 9.221406 44 H 6.032710 7.088682 9.035708 8.272511 6.084568 45 H 4.824605 5.503671 7.314517 6.639694 4.569534 46 H 5.801472 6.876156 8.457858 6.390676 4.052297 47 H 5.368199 6.966177 8.871805 7.562111 5.172180 48 H 6.698627 8.109159 9.925542 8.096613 5.709316 41 42 43 44 45 41 H 0.000000 42 H 4.290260 0.000000 43 H 4.953120 2.522836 0.000000 44 H 4.470012 5.978820 4.525908 0.000000 45 H 4.561103 7.192628 6.081259 1.773135 0.000000 46 H 3.491425 6.393124 6.053869 4.761074 4.399401 47 H 4.895258 6.874655 5.983662 4.909283 4.819402 48 H 3.555962 5.132730 4.541850 4.413698 4.733857 46 47 48 46 H 0.000000 47 H 1.775802 0.000000 48 H 1.774706 1.771501 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304040 0.0727554 0.0657166 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.4746015039 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= 0.004270 -0.000207 -0.000424 Rot= 1.000000 -0.000006 0.000025 -0.000117 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3189. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2269 260. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 564. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3122 1642. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1793.74864586 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 0.000060095 0.000083736 0.000081342 2 9 0.000036481 0.000113541 -0.000007732 3 9 0.000046069 -0.000016912 -0.000023893 4 8 0.000142138 0.000103023 -0.000062164 5 7 0.000072699 -0.000005458 0.000004898 6 7 0.000033775 -0.000010330 -0.000076499 7 7 0.000112255 -0.000040293 -0.000069230 8 7 -0.000089411 -0.000151889 0.000164910 9 7 -0.000076765 0.000140389 0.000344486 10 6 0.000008682 0.000091110 0.000113704 11 6 -0.000077482 0.000117456 -0.000006011 12 6 -0.000063410 0.000138085 0.000030560 13 6 0.000101562 -0.000077877 -0.000077711 14 6 -0.000164624 -0.000119698 0.000061702 15 6 -0.000058074 -0.000028721 -0.000036855 16 6 -0.000226101 -0.000082297 0.000002866 17 6 -0.000047391 -0.000073369 -0.000005429 18 6 -0.000047793 0.000063777 -0.000024133 19 6 0.000207239 -0.000301551 -0.000719910 20 6 -0.000054388 0.000025530 -0.000001435 21 6 -0.000068885 0.000008550 0.000123412 22 6 -0.000095695 0.000062114 0.000016711 23 6 -0.000151678 0.000155148 0.000335256 24 6 0.000133890 -0.000035619 -0.000074452 25 6 0.000100345 -0.000057144 -0.000020191 26 6 -0.000038303 0.000113131 -0.000028364 27 6 0.000012373 0.000032941 0.000019114 28 6 0.000004914 0.000001490 -0.000023315 29 6 -0.000052675 0.000027714 0.000041367 30 6 -0.000018269 0.000026096 -0.000003796 31 6 0.000020732 -0.000118828 -0.000074267 32 1 0.000002162 -0.000008881 0.000002640 33 1 0.000009429 -0.000000850 0.000030249 34 1 0.000251538 -0.000031757 0.000023459 35 1 0.000035457 -0.000144911 0.000065242 36 1 -0.000022942 -0.000011314 -0.000001713 37 1 0.000012344 -0.000026501 0.000012354 38 1 -0.000036376 0.000014873 0.000001599 39 1 0.000010582 -0.000000452 -0.000030258 40 1 0.000023248 -0.000026091 0.000024216 41 1 -0.000009805 -0.000015100 -0.000007701 42 1 0.000001865 0.000003942 -0.000012577 43 1 0.000007442 0.000000514 -0.000004239 44 1 -0.000016196 -0.000000596 0.000001836 45 1 -0.000025971 0.000062375 -0.000082260 46 1 -0.000017398 -0.000019844 -0.000018250 47 1 0.000021580 0.000032917 -0.000003245 48 1 -0.000009265 -0.000012168 -0.000006294 ------------------------------------------------------------------- Cartesian Forces: Max 0.000719910 RMS 0.000104026 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000769419 RMS 0.000122134 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= 6.98D-06 DEPred=-6.85D-07 R=-1.02D+01 Trust test=-1.02D+01 RLast= 1.90D-02 DXMaxT set to 1.06D-01 ITU= -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00237 0.00327 0.00547 0.00748 0.00838 Eigenvalues --- 0.01072 0.01176 0.01276 0.01483 0.01602 Eigenvalues --- 0.01713 0.01780 0.01801 0.01985 0.02069 Eigenvalues --- 0.02080 0.02141 0.02148 0.02159 0.02178 Eigenvalues --- 0.02181 0.02185 0.02198 0.02204 0.02216 Eigenvalues --- 0.02219 0.02236 0.02241 0.02251 0.02264 Eigenvalues --- 0.02265 0.02271 0.02318 0.02448 0.02468 Eigenvalues --- 0.02523 0.02903 0.04158 0.04383 0.04896 Eigenvalues --- 0.05068 0.05420 0.05549 0.05626 0.05878 Eigenvalues --- 0.06259 0.06868 0.07819 0.09559 0.12710 Eigenvalues --- 0.15368 0.15816 0.15964 0.15998 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16006 0.16012 0.16053 0.16214 0.16972 Eigenvalues --- 0.18439 0.18696 0.20753 0.21317 0.22031 Eigenvalues --- 0.22197 0.22435 0.22987 0.23456 0.23532 Eigenvalues --- 0.23822 0.24197 0.24523 0.24855 0.24985 Eigenvalues --- 0.24999 0.24999 0.25129 0.25224 0.25569 Eigenvalues --- 0.26468 0.27389 0.28924 0.29213 0.29284 Eigenvalues --- 0.30396 0.31251 0.33510 0.34394 0.34469 Eigenvalues --- 0.34534 0.34578 0.34608 0.34762 0.35299 Eigenvalues --- 0.35355 0.35419 0.35453 0.35481 0.35498 Eigenvalues --- 0.35625 0.35790 0.35855 0.35886 0.35992 Eigenvalues --- 0.36053 0.38559 0.41062 0.41708 0.42454 Eigenvalues --- 0.42974 0.43189 0.44789 0.45548 0.46680 Eigenvalues --- 0.46730 0.46830 0.47017 0.47100 0.47615 Eigenvalues --- 0.47745 0.48116 0.48518 0.49900 0.52230 Eigenvalues --- 0.52515 0.53809 0.54453 0.56593 0.59523 Eigenvalues --- 0.63365 0.64508 1.26385 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-2.67884163D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.39886 0.68465 -0.04657 3.00000 -1.02045 RFO-DIIS coefs: -0.68915 -0.41632 -0.91102 Iteration 1 RMS(Cart)= 0.00294341 RMS(Int)= 0.00001072 Iteration 2 RMS(Cart)= 0.00000809 RMS(Int)= 0.00000765 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000765 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27885 0.00005 0.00030 -0.00041 -0.00010 3.27874 R2 3.23800 -0.00006 -0.00011 0.00009 -0.00002 3.23798 R3 2.55700 -0.00000 -0.00006 0.00004 -0.00002 2.55698 R4 2.53657 0.00005 0.00011 -0.00010 0.00001 2.53659 R5 2.64888 0.00027 0.00043 -0.00047 -0.00004 2.64884 R6 1.84649 -0.00001 -0.00024 0.00039 0.00015 1.84664 R7 2.54820 0.00002 0.00014 -0.00015 -0.00001 2.54820 R8 2.54133 0.00009 -0.00005 0.00003 -0.00003 2.54131 R9 2.72875 0.00021 0.00022 -0.00018 0.00004 2.72878 R10 2.49586 0.00003 -0.00002 0.00004 0.00002 2.49587 R11 2.56464 0.00002 0.00003 -0.00000 0.00002 2.56467 R12 2.49611 0.00009 0.00017 -0.00012 0.00005 2.49616 R13 2.46433 0.00009 -0.00017 0.00027 0.00010 2.46443 R14 2.60306 0.00004 -0.00005 0.00009 0.00004 2.60310 R15 2.19640 0.00010 0.00004 -0.00002 0.00002 2.19642 R16 2.04433 0.00000 0.00002 -0.00001 0.00001 2.04434 R17 2.04319 -0.00003 -0.00001 0.00000 -0.00001 2.04318 R18 2.93314 0.00024 0.00009 -0.00003 0.00006 2.93320 R19 2.06234 0.00001 -0.00003 0.00001 -0.00001 2.06232 R20 2.06262 -0.00009 -0.00001 -0.00004 -0.00005 2.06258 R21 2.95412 0.00077 0.00011 0.00013 0.00023 2.95435 R22 2.87856 0.00017 0.00030 -0.00028 0.00003 2.87859 R23 2.89673 0.00006 0.00007 -0.00007 -0.00000 2.89673 R24 2.84059 0.00032 -0.00030 0.00049 0.00019 2.84079 R25 2.06688 -0.00013 -0.00005 -0.00004 -0.00009 2.06680 R26 2.06443 -0.00001 0.00000 0.00001 0.00001 2.06444 R27 2.06552 -0.00004 -0.00000 -0.00004 -0.00004 2.06547 R28 2.06501 0.00000 -0.00005 0.00008 0.00003 2.06504 R29 2.59078 -0.00002 0.00009 -0.00012 -0.00003 2.59075 R30 2.04198 0.00001 0.00001 0.00001 0.00002 2.04200 R31 2.77565 0.00003 0.00000 -0.00000 -0.00000 2.77565 R32 2.70055 -0.00008 -0.00004 -0.00003 -0.00007 2.70048 R33 2.64960 0.00010 0.00003 0.00005 0.00007 2.64968 R34 2.64838 0.00015 0.00003 0.00009 0.00012 2.64850 R35 2.61661 -0.00004 0.00005 -0.00010 -0.00005 2.61655 R36 2.05060 -0.00002 -0.00001 0.00000 -0.00001 2.05059 R37 2.64889 0.00015 0.00002 0.00009 0.00012 2.64900 R38 2.04965 0.00001 -0.00001 0.00002 0.00001 2.04966 R39 2.64714 0.00005 0.00003 0.00002 0.00004 2.64718 R40 2.61859 -0.00006 0.00001 -0.00006 -0.00005 2.61854 R41 2.04984 0.00002 -0.00001 0.00004 0.00002 2.04987 R42 2.04897 -0.00002 -0.00001 0.00001 -0.00000 2.04897 R43 2.63613 0.00003 0.00010 -0.00009 0.00000 2.63613 R44 2.63798 0.00004 0.00000 0.00001 0.00001 2.63798 R45 2.61930 0.00004 -0.00002 0.00006 0.00003 2.61933 R46 2.04629 -0.00000 -0.00003 0.00004 0.00001 2.04630 R47 2.61870 0.00002 -0.00000 0.00003 0.00002 2.61872 R48 2.62829 -0.00004 -0.00005 0.00004 -0.00001 2.62829 R49 2.04869 0.00001 0.00001 0.00000 0.00001 2.04870 R50 2.61715 -0.00000 0.00004 -0.00005 -0.00001 2.61715 R51 2.04930 -0.00000 -0.00001 0.00001 -0.00000 2.04929 A1 1.56463 0.00011 -0.00026 0.00040 0.00015 1.56477 A2 1.85492 0.00044 0.00154 -0.00198 -0.00044 1.85448 A3 1.91405 -0.00006 -0.00013 0.00011 -0.00003 1.91403 A4 2.11006 0.00002 -0.00021 0.00040 0.00019 2.11024 A5 2.25838 0.00004 0.00033 -0.00046 -0.00014 2.25824 A6 1.78735 0.00007 0.00022 -0.00011 0.00011 1.78746 A7 1.78454 -0.00000 0.00011 -0.00002 0.00009 1.78463 A8 1.96049 0.00004 -0.00032 0.00037 0.00005 1.96054 A9 2.01056 -0.00002 -0.00019 0.00006 -0.00014 2.01042 A10 2.12146 0.00000 0.00013 -0.00009 0.00005 2.12150 A11 2.15114 0.00002 0.00007 0.00002 0.00009 2.15123 A12 1.92826 0.00001 0.00002 -0.00004 -0.00003 1.92823 A13 2.14580 -0.00001 -0.00000 -0.00006 -0.00007 2.14573 A14 2.20907 -0.00000 0.00003 0.00009 0.00011 2.20918 A15 1.96560 0.00010 -0.00002 -0.00001 -0.00003 1.96557 A16 1.90044 -0.00004 0.00007 -0.00010 -0.00002 1.90041 A17 1.85756 -0.00002 -0.00008 0.00030 0.00022 1.85778 A18 1.92894 -0.00003 0.00007 -0.00016 -0.00009 1.92885 A19 1.91270 -0.00002 0.00003 0.00001 0.00004 1.91274 A20 1.89620 -0.00001 -0.00009 -0.00003 -0.00011 1.89609 A21 1.91772 -0.00004 -0.00024 0.00044 0.00019 1.91791 A22 1.92565 0.00025 -0.00016 0.00028 0.00011 1.92576 A23 1.87200 -0.00010 0.00043 -0.00057 -0.00013 1.87187 A24 1.90780 0.00006 -0.00022 0.00029 0.00006 1.90787 A25 1.91410 -0.00007 -0.00009 -0.00024 -0.00032 1.91378 A26 1.92635 -0.00010 0.00031 -0.00022 0.00009 1.92644 A27 1.94531 -0.00015 0.00040 -0.00053 -0.00015 1.94516 A28 1.92568 0.00067 -0.00032 0.00057 0.00024 1.92592 A29 1.88526 -0.00017 0.00016 -0.00012 0.00004 1.88530 A30 1.91093 -0.00027 -0.00007 0.00027 0.00017 1.91109 A31 1.90419 0.00011 0.00008 -0.00020 -0.00013 1.90406 A32 1.89142 -0.00019 -0.00020 0.00002 -0.00018 1.89124 A33 1.92274 0.00005 0.00029 -0.00034 -0.00005 1.92269 A34 1.92718 -0.00003 -0.00019 0.00018 -0.00001 1.92717 A35 1.93051 0.00002 0.00002 0.00002 0.00003 1.93054 A36 1.89702 -0.00001 -0.00008 0.00010 0.00003 1.89705 A37 1.89564 -0.00002 0.00007 -0.00003 0.00002 1.89566 A38 1.88989 -0.00000 -0.00009 0.00008 -0.00001 1.88988 A39 1.98223 -0.00014 0.00037 -0.00047 -0.00014 1.98209 A40 2.14297 -0.00027 -0.00043 0.00067 0.00019 2.14316 A41 2.15771 0.00040 0.00021 -0.00022 -0.00005 2.15766 A42 1.92767 -0.00005 0.00009 -0.00018 -0.00009 1.92758 A43 2.10695 0.00001 -0.00003 0.00004 0.00001 2.10695 A44 2.24829 0.00004 -0.00005 0.00014 0.00009 2.24838 A45 1.98967 0.00004 0.00016 -0.00013 0.00002 1.98969 A46 2.08862 -0.00002 -0.00014 0.00014 0.00000 2.08862 A47 2.20481 -0.00002 -0.00001 -0.00002 -0.00003 2.20478 A48 2.11490 0.00001 0.00011 -0.00018 -0.00008 2.11483 A49 2.09324 -0.00003 -0.00012 0.00013 0.00001 2.09324 A50 2.07504 0.00003 0.00002 0.00005 0.00007 2.07511 A51 2.10859 -0.00005 -0.00003 -0.00003 -0.00006 2.10852 A52 2.09809 0.00005 0.00004 0.00004 0.00007 2.09817 A53 2.07634 0.00000 0.00001 -0.00001 -0.00001 2.07634 A54 2.09037 -0.00001 -0.00002 -0.00002 -0.00004 2.09034 A55 2.10008 -0.00003 -0.00005 -0.00002 -0.00007 2.10001 A56 2.09269 0.00005 0.00007 0.00004 0.00011 2.09280 A57 2.09372 0.00013 0.00009 -0.00001 0.00008 2.09380 A58 2.09589 -0.00020 -0.00016 -0.00004 -0.00020 2.09569 A59 2.09357 0.00008 0.00007 0.00005 0.00012 2.09369 A60 2.09043 -0.00007 -0.00008 -0.00002 -0.00010 2.09033 A61 2.09274 0.00006 0.00008 0.00004 0.00011 2.09286 A62 2.10001 0.00001 0.00001 -0.00002 -0.00001 2.10000 A63 2.10833 0.00003 0.00005 -0.00004 0.00001 2.10834 A64 2.08264 0.00002 -0.00009 0.00020 0.00011 2.08275 A65 2.09219 -0.00005 0.00004 -0.00016 -0.00012 2.09207 A66 2.09981 -0.00005 0.00014 -0.00013 -0.00001 2.09981 A67 2.14016 0.00011 0.00004 -0.00001 0.00002 2.14018 A68 2.04310 -0.00006 -0.00014 0.00013 -0.00002 2.04308 A69 2.09442 0.00003 0.00007 -0.00006 0.00001 2.09443 A70 2.08647 -0.00001 0.00013 -0.00017 -0.00005 2.08643 A71 2.10229 -0.00002 -0.00018 0.00023 0.00004 2.10233 A72 2.07035 0.00000 -0.00004 0.00004 0.00000 2.07035 A73 2.07617 0.00002 0.00001 0.00001 0.00002 2.07619 A74 2.13667 -0.00002 0.00003 -0.00005 -0.00002 2.13665 A75 2.06271 0.00001 -0.00005 0.00007 0.00002 2.06273 A76 2.10029 -0.00000 0.00005 -0.00005 0.00000 2.10029 A77 2.12019 -0.00000 0.00000 -0.00003 -0.00003 2.12016 A78 2.08244 0.00000 0.00002 -0.00005 -0.00003 2.08241 A79 2.11981 -0.00001 -0.00003 0.00002 -0.00002 2.11979 A80 2.08094 0.00001 0.00001 0.00003 0.00004 2.08098 A81 2.08283 0.00004 0.00005 -0.00009 -0.00005 2.08278 A82 2.05332 -0.00009 -0.00012 0.00014 0.00001 2.05334 A83 2.14703 0.00004 0.00008 -0.00005 0.00003 2.14707 A84 3.14944 -0.00075 -0.00758 -0.00229 -0.00987 3.13957 A85 3.14609 -0.00024 -0.00369 0.00071 -0.00298 3.14311 D1 0.00203 -0.00004 -0.00172 0.00131 -0.00042 0.00161 D2 3.11913 -0.00010 -0.00064 0.00041 -0.00025 3.11888 D3 0.00576 0.00004 0.00122 -0.00065 0.00057 0.00633 D4 -3.11281 0.00003 0.00066 -0.00046 0.00020 -3.11261 D5 1.26425 0.00007 -0.00128 0.00229 0.00101 1.26526 D6 -0.84050 -0.00013 -0.00072 0.00146 0.00074 -0.83976 D7 -2.93935 -0.00009 -0.00126 0.00191 0.00065 -2.93870 D8 0.00292 0.00001 0.00042 -0.00038 0.00004 0.00296 D9 3.10815 0.00003 -0.00049 0.00094 0.00049 3.10864 D10 -0.00456 0.00003 0.00036 -0.00018 0.00018 -0.00438 D11 -3.13583 0.00001 0.00022 -0.00029 -0.00008 -3.13591 D12 -3.10577 0.00001 0.00131 -0.00167 -0.00033 -3.10610 D13 0.04615 -0.00001 0.00117 -0.00177 -0.00059 0.04556 D14 -1.57343 0.00000 -0.00065 0.00099 0.00035 -1.57309 D15 2.56386 -0.00001 -0.00078 0.00127 0.00049 2.56435 D16 0.52276 0.00003 -0.00069 0.00120 0.00052 0.52328 D17 1.52384 0.00002 -0.00172 0.00262 0.00089 1.52474 D18 -0.62205 0.00001 -0.00185 0.00290 0.00104 -0.62101 D19 -2.66315 0.00005 -0.00176 0.00282 0.00107 -2.66208 D20 -0.00044 -0.00005 -0.00108 0.00083 -0.00025 -0.00069 D21 3.13283 0.00001 0.00016 -0.00011 0.00005 3.13288 D22 -0.00217 0.00006 0.00129 -0.00094 0.00035 -0.00182 D23 -3.13528 0.00000 0.00002 0.00002 0.00005 -3.13524 D24 0.00394 -0.00005 -0.00093 0.00063 -0.00030 0.00364 D25 3.13474 -0.00003 -0.00078 0.00075 -0.00003 3.13471 D26 -0.00929 0.00004 0.00173 -0.00159 0.00014 -0.00914 D27 -3.12615 0.00010 0.00069 -0.00070 -0.00003 -3.12618 D28 0.01403 -0.00000 -0.00077 0.00109 0.00031 0.01434 D29 -3.14066 -0.00003 -0.00107 0.00119 0.00012 -3.14054 D30 0.91891 -0.00016 0.00070 0.00035 0.00105 0.91996 D31 3.03442 0.00016 0.00017 0.00116 0.00134 3.03576 D32 -1.13468 0.00003 0.00036 0.00092 0.00129 -1.13339 D33 3.04878 -0.00015 0.00084 0.00010 0.00093 3.04971 D34 -1.11891 0.00017 0.00031 0.00091 0.00123 -1.11768 D35 0.99519 0.00004 0.00050 0.00067 0.00117 0.99636 D36 -1.14518 -0.00019 0.00079 -0.00003 0.00076 -1.14441 D37 0.97033 0.00014 0.00026 0.00079 0.00106 0.97138 D38 3.08442 0.00000 0.00046 0.00055 0.00100 3.08542 D39 -1.05151 0.00003 0.00028 0.00044 0.00072 -1.05079 D40 1.07547 0.00005 0.00017 0.00081 0.00099 1.07646 D41 3.14005 0.00010 -0.00015 0.00108 0.00094 3.14099 D42 3.12099 -0.00011 0.00086 -0.00048 0.00038 3.12137 D43 -1.03522 -0.00010 0.00075 -0.00011 0.00065 -1.03457 D44 1.02936 -0.00005 0.00043 0.00017 0.00060 1.02996 D45 1.01436 0.00000 0.00092 -0.00023 0.00068 1.01504 D46 3.14133 0.00001 0.00081 0.00014 0.00095 -3.14090 D47 -1.07728 0.00006 0.00049 0.00042 0.00090 -1.07637 D48 -0.01718 0.00015 0.00146 0.00144 0.00290 -0.01428 D49 3.14133 0.00016 0.00170 0.00151 0.00321 -3.13865 D50 2.06473 0.00000 0.00136 0.00150 0.00287 2.06760 D51 -1.05995 0.00001 0.00161 0.00157 0.00318 -1.05677 D52 -2.11559 -0.00003 0.00123 0.00157 0.00280 -2.11279 D53 1.04292 -0.00002 0.00147 0.00164 0.00311 1.04602 D54 1.00351 0.00027 0.00001 0.00013 0.00015 1.00366 D55 3.09906 0.00027 -0.00000 0.00015 0.00014 3.09920 D56 -1.09245 0.00025 -0.00024 0.00038 0.00014 -1.09231 D57 -1.13198 -0.00028 0.00024 -0.00042 -0.00017 -1.13215 D58 0.96357 -0.00029 0.00022 -0.00039 -0.00017 0.96340 D59 3.05524 -0.00030 -0.00001 -0.00017 -0.00018 3.05507 D60 3.08392 0.00004 0.00050 -0.00048 0.00002 3.08394 D61 -1.10372 0.00004 0.00049 -0.00046 0.00002 -1.10370 D62 0.98795 0.00002 0.00025 -0.00023 0.00002 0.98797 D63 2.37744 -0.00005 -0.00002 -0.00031 -0.00033 2.37710 D64 -0.79111 -0.00012 0.00116 -0.00130 -0.00015 -0.79126 D65 -1.75858 0.00002 0.00016 -0.00042 -0.00025 -1.75883 D66 1.35606 -0.00005 0.00134 -0.00141 -0.00007 1.35599 D67 0.31664 -0.00011 0.00008 -0.00050 -0.00042 0.31622 D68 -2.85192 -0.00018 0.00126 -0.00149 -0.00023 -2.85215 D69 -0.01223 -0.00003 -0.00053 -0.00009 -0.00062 -0.01285 D70 -3.13970 0.00000 -0.00022 -0.00020 -0.00042 -3.14011 D71 3.10396 -0.00002 0.00007 -0.00029 -0.00021 3.10375 D72 -0.02350 0.00001 0.00039 -0.00040 -0.00001 -0.02352 D73 2.86681 0.00002 0.00004 0.00020 0.00025 2.86706 D74 -0.27577 0.00001 -0.00006 0.00035 0.00029 -0.27548 D75 -0.28963 -0.00001 -0.00029 0.00032 0.00004 -0.28959 D76 2.85098 -0.00002 -0.00039 0.00047 0.00008 2.85105 D77 3.13009 -0.00001 -0.00015 0.00024 0.00008 3.13018 D78 -0.03089 0.00000 -0.00003 0.00016 0.00014 -0.03075 D79 -0.01053 0.00000 -0.00005 0.00010 0.00005 -0.01048 D80 3.11168 0.00001 0.00008 0.00002 0.00010 3.11178 D81 -3.13321 0.00001 0.00016 -0.00025 -0.00009 -3.13331 D82 0.00014 0.00000 0.00020 -0.00035 -0.00015 -0.00001 D83 0.00742 -0.00000 0.00005 -0.00011 -0.00006 0.00736 D84 3.14077 -0.00001 0.00010 -0.00021 -0.00011 3.14066 D85 0.00637 -0.00000 -0.00001 -0.00002 -0.00004 0.00633 D86 3.13819 0.00001 0.00008 -0.00002 0.00005 3.13824 D87 -3.11608 -0.00001 -0.00015 0.00006 -0.00009 -3.11616 D88 0.01575 -0.00000 -0.00006 0.00005 -0.00000 0.01575 D89 3.13895 0.00002 0.00015 -0.00002 0.00014 3.13908 D90 0.00101 0.00001 0.00009 -0.00005 0.00004 0.00105 D91 0.00708 0.00001 0.00007 -0.00001 0.00005 0.00713 D92 -3.13086 -0.00000 0.00000 -0.00004 -0.00005 -3.13090 D93 3.14119 -0.00002 -0.00015 0.00000 -0.00015 3.14104 D94 0.00292 -0.00001 -0.00008 0.00002 -0.00005 0.00286 D95 -0.00407 -0.00001 -0.00009 0.00004 -0.00005 -0.00412 D96 3.14085 0.00000 -0.00002 0.00005 0.00004 3.14089 D97 -0.00021 0.00001 0.00001 0.00004 0.00006 -0.00015 D98 -3.13352 0.00001 -0.00002 0.00014 0.00011 -3.13341 D99 3.13804 -0.00000 -0.00006 0.00002 -0.00003 3.13801 D100 0.00473 0.00000 -0.00010 0.00012 0.00002 0.00475 D101 -3.12548 -0.00000 0.00004 0.00004 0.00007 -3.12542 D102 0.01459 0.00001 0.00024 0.00007 0.00031 0.01490 D103 0.00012 -0.00001 -0.00019 -0.00003 -0.00023 -0.00011 D104 3.14019 0.00001 0.00001 -0.00000 0.00002 3.14021 D105 -0.01453 0.00006 0.00026 0.00023 0.00048 -0.01405 D106 3.12558 -0.00001 -0.00006 -0.00010 -0.00017 3.12540 D107 -3.13973 0.00007 0.00047 0.00030 0.00078 -3.13895 D108 0.00038 0.00000 0.00015 -0.00003 0.00013 0.00050 D109 3.14099 0.00001 0.00010 0.00000 0.00010 3.14109 D110 -0.00041 0.00001 0.00005 0.00013 0.00018 -0.00024 D111 0.00094 -0.00001 -0.00013 -0.00003 -0.00015 0.00079 D112 -3.14047 -0.00001 -0.00018 0.00010 -0.00007 -3.14054 D113 -3.14119 0.00000 0.00010 -0.00003 0.00007 -3.14113 D114 0.00026 -0.00001 -0.00008 0.00008 0.00001 0.00027 D115 0.00021 0.00000 0.00015 -0.00016 -0.00001 0.00020 D116 -3.14152 -0.00001 -0.00004 -0.00004 -0.00007 -3.14159 D117 0.00027 -0.00001 -0.00019 0.00009 -0.00009 0.00018 D118 -3.14041 -0.00002 -0.00025 0.00005 -0.00020 -3.14061 D119 -3.14118 -0.00000 -0.00001 -0.00002 -0.00003 -3.14121 D120 0.00132 -0.00001 -0.00007 -0.00007 -0.00014 0.00118 D121 3.13955 -0.00006 -0.00028 -0.00033 -0.00061 3.13894 D122 -0.00058 0.00001 0.00004 -0.00000 0.00003 -0.00055 D123 -0.00293 -0.00005 -0.00022 -0.00028 -0.00050 -0.00343 D124 3.14012 0.00002 0.00010 0.00004 0.00014 3.14026 Item Value Threshold Converged? Maximum Force 0.000769 0.000002 NO RMS Force 0.000122 0.000001 NO Maximum Displacement 0.019174 0.000006 NO RMS Displacement 0.002943 0.000004 NO Predicted change in Energy=-5.791548D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.974492 7.950608 6.682280 2 9 0 -1.998694 10.820582 2.807207 3 9 0 2.377877 9.373323 -0.040980 4 8 0 1.072341 8.414488 4.468033 5 7 0 1.117097 11.182336 5.101486 6 7 0 2.115175 10.904583 5.964623 7 7 0 2.716826 12.581290 4.572242 8 7 0 -0.492899 7.382337 6.484569 9 7 0 3.777742 4.256108 11.978816 10 6 0 3.048245 11.768312 5.607193 11 6 0 1.493248 12.178445 4.280043 12 6 0 -0.110738 10.422524 5.117988 13 6 0 -0.060978 9.187211 4.179479 14 6 0 -1.360198 8.339148 4.371729 15 6 0 -1.375180 7.118558 3.444544 16 6 0 -1.482004 7.885917 5.799871 17 6 0 -2.190059 7.258776 8.039481 18 6 0 -0.867440 7.028106 7.761971 19 6 0 2.992001 4.728838 11.264628 20 6 0 0.124174 6.444413 8.674881 21 6 0 -0.113251 6.373267 10.054949 22 6 0 0.821026 5.809279 10.907135 23 6 0 2.023461 5.309007 10.388578 24 6 0 2.276111 5.382253 9.012672 25 6 0 1.332222 5.945512 8.168929 26 6 0 0.062620 9.647662 2.732724 27 6 0 1.177856 9.292524 1.973713 28 6 0 1.292965 9.731023 0.663858 29 6 0 0.330742 10.523389 0.058354 30 6 0 -0.786535 10.884986 0.803568 31 6 0 -0.899648 10.446309 2.112312 32 1 0 4.000494 11.816765 6.118276 33 1 0 0.851886 12.575676 3.505533 34 1 0 0.893392 7.974855 5.322212 35 1 0 -2.217840 8.976404 4.138189 36 1 0 -2.739880 7.043652 8.944507 37 1 0 -1.029123 6.778027 10.473091 38 1 0 0.630536 5.761151 11.973826 39 1 0 3.207125 4.995478 8.612316 40 1 0 1.522826 5.996133 7.102744 41 1 0 1.949815 8.674962 2.415608 42 1 0 0.455210 10.847354 -0.968722 43 1 0 -1.572088 11.502593 0.382287 44 1 0 -0.936735 11.079967 4.841387 45 1 0 -0.256711 10.093639 6.148440 46 1 0 -0.493147 6.499208 3.623105 47 1 0 -2.268881 6.515127 3.622930 48 1 0 -1.375855 7.430907 2.397362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.919870 0.000000 3 F 8.710580 5.418589 0.000000 4 O 4.636263 4.240152 4.791137 0.000000 5 N 5.448310 3.886224 5.595271 2.839763 0.000000 6 N 5.928381 5.186545 6.203309 3.086723 1.348448 7 N 7.634564 5.334002 5.629188 4.480784 2.190046 8 N 2.553493 5.254706 7.401903 2.753494 4.352586 9 N 9.343194 12.671934 13.138531 9.001286 10.116784 10 C 7.211382 5.848906 6.171485 4.055862 2.080489 11 C 6.603488 4.025755 5.227095 3.792081 1.344801 12 C 4.093711 3.010405 5.823142 2.419571 1.444011 13 C 4.035067 2.881974 4.878005 1.401705 2.493689 14 C 2.845270 3.002153 5.874923 2.435610 3.840997 15 C 3.705812 3.807879 5.596273 2.952511 5.046900 16 C 1.735036 4.223182 7.157276 2.928798 4.255520 17 C 1.713464 6.332438 9.520042 4.973345 5.912988 18 C 2.540947 6.341317 8.770301 4.066304 5.317349 19 C 8.183933 11.556139 12.237858 7.966354 9.118510 20 C 3.980052 7.621484 9.466991 4.741073 6.016890 21 C 4.695700 8.709952 10.822839 6.065133 7.012681 22 C 6.069649 9.933418 11.618408 6.950705 7.915994 23 C 6.759751 10.199626 11.199105 6.752887 7.954296 24 C 6.292536 9.292856 9.894828 5.594394 7.090956 25 C 4.977782 7.975548 8.958007 4.456457 6.072875 26 C 5.263368 2.372827 3.623411 2.356174 3.013002 27 C 6.419761 3.622174 2.346395 2.646454 3.654866 28 C 7.589630 4.076286 1.342304 4.031587 4.672236 29 C 7.837103 3.615356 2.350166 4.943957 5.146431 30 C 6.925098 2.342658 3.607200 4.794485 4.710025 31 C 5.605187 1.353094 4.065726 3.683268 3.680239 32 H 7.994729 6.924292 6.822004 4.782559 3.122553 33 H 6.791476 3.419624 5.016121 4.276739 2.135135 34 H 4.100110 4.773633 5.737877 0.977200 3.222841 35 H 2.845554 2.284848 6.224437 3.354078 4.112893 36 H 2.448527 7.244378 10.599896 6.037470 6.839137 37 H 4.419237 8.720556 11.352925 6.569237 7.270374 38 H 6.766861 10.795258 12.667145 7.973225 8.766701 39 H 7.118302 9.733020 9.733073 5.781177 7.414267 40 H 4.921649 7.357177 7.947913 3.604591 5.573720 41 H 6.555760 4.510849 2.589550 2.247278 3.767531 42 H 8.870842 4.503333 2.594247 5.988155 6.115369 43 H 7.367038 2.554872 4.507235 5.763916 5.441059 44 H 4.163440 2.309313 6.143028 3.358654 2.072766 45 H 3.501986 3.837549 6.765266 2.722076 2.041745 46 H 4.197879 4.648294 5.470725 2.613992 5.168190 47 H 3.452262 4.390369 6.571596 3.935166 5.952631 48 H 4.602853 3.470705 4.879445 3.353919 5.253600 6 7 8 9 10 6 N 0.000000 7 N 2.260985 0.000000 8 N 4.413458 6.402221 0.000000 9 N 9.117941 11.193369 7.628789 0.000000 10 C 1.320759 1.357163 5.704934 9.877396 0.000000 11 C 2.201665 1.320911 5.639802 11.280666 2.085077 12 C 2.429785 3.599059 3.355045 10.010789 3.468377 13 C 3.297233 4.403434 2.959318 9.994058 4.285758 14 C 4.604018 5.887113 2.476245 10.046761 5.720132 15 C 5.733006 6.917922 3.176438 10.372079 6.772293 16 C 4.698848 6.417458 1.304122 8.889307 5.969361 17 C 6.010988 8.026731 2.305075 7.755579 7.327467 18 C 5.210904 7.338881 1.377504 6.858823 6.514999 19 C 8.185273 10.321082 6.483405 1.162293 9.031276 20 C 5.585937 7.823985 2.461289 5.390104 6.804763 21 C 6.498420 8.752654 3.729607 4.829435 7.673598 22 C 7.215633 9.464938 4.874422 3.507564 8.280095 23 C 7.133740 9.337912 5.086457 2.591322 8.101509 24 C 6.309725 8.469816 4.249595 3.510143 7.278409 25 C 5.483098 7.673775 2.869251 4.832172 6.588796 26 C 4.029640 4.362890 4.417765 11.329660 4.655500 27 C 4.405073 4.465060 5.175719 11.498999 4.778081 28 C 5.491028 5.042507 6.525819 12.813160 5.627443 29 C 6.181709 5.504866 7.200058 13.901727 6.302719 30 C 5.920878 5.417923 6.680460 13.771739 6.209719 31 C 4.913194 4.867061 5.354438 12.551671 5.435783 32 H 2.100027 2.150005 6.323678 9.568651 1.081819 33 H 3.230414 2.148465 6.136276 12.229978 3.145282 34 H 3.238634 5.010649 1.903669 8.152234 4.372062 35 H 5.082199 6.126543 3.319935 10.940914 6.138760 36 H 6.881719 8.919516 3.348870 7.710825 8.183060 37 H 6.873234 9.084603 4.069525 5.633225 8.074952 38 H 8.047954 10.278635 5.832863 3.488564 9.081042 39 H 6.566593 8.608549 4.890253 3.493651 7.411295 40 H 5.073369 7.154954 2.523262 5.646982 6.154805 41 H 4.194528 4.527557 4.918758 10.692171 4.578382 42 H 7.129519 6.230869 8.273863 14.903774 7.128439 43 H 6.716845 6.092134 7.441708 14.683722 6.979808 44 H 3.256773 3.959156 4.070566 10.942313 4.115864 45 H 2.513416 4.185059 2.742249 9.184055 3.744357 46 H 5.629687 6.942370 2.994644 9.648310 6.651430 47 H 6.631047 7.909285 3.477807 10.558676 7.733374 48 H 6.081041 6.928678 4.181774 11.333277 6.977732 11 12 13 14 15 11 C 0.000000 12 C 2.521544 0.000000 13 C 3.372420 1.552183 0.000000 14 C 4.784429 2.541360 1.563375 0.000000 15 C 5.876087 3.913492 2.558628 1.532884 0.000000 16 C 5.439467 2.963057 2.517608 1.503279 2.479480 17 C 7.204392 4.782049 4.811596 3.912580 4.668740 18 C 6.650012 4.368674 4.259855 3.668159 4.348122 19 C 10.321208 8.934552 8.910505 8.915606 9.270208 20 C 7.353100 5.341538 5.269332 4.930568 5.482605 21 C 8.344487 6.385144 6.514765 6.141544 6.770922 22 C 9.216100 7.460860 7.579558 7.339585 7.888460 23 C 9.207850 7.647351 7.611719 7.538792 7.940079 24 C 8.318586 6.802201 6.580231 6.595781 6.881187 25 C 7.348389 5.606604 5.325911 5.234247 5.570088 26 C 3.293290 2.513951 1.523284 2.534355 2.995050 27 C 3.707718 3.581039 2.532036 3.619547 3.661620 28 C 4.371131 4.720999 3.806375 4.767063 4.655769 29 C 4.681164 5.079861 4.349999 5.122049 5.096010 30 C 4.353887 4.391446 3.847811 4.420650 4.637588 31 C 3.664056 3.107577 2.561616 3.123652 3.615922 32 H 3.129887 4.454964 5.212393 6.624294 7.623638 33 H 1.081205 2.857048 3.573405 4.857138 5.894377 34 H 4.372198 2.653501 1.920018 2.472811 3.066806 35 H 4.903608 2.736996 2.167532 1.093703 2.154718 36 H 8.126666 5.742074 5.871699 4.948953 5.667241 37 H 8.595389 6.542394 6.808158 6.306610 7.045296 38 H 10.055856 8.323485 8.542126 8.270488 8.866460 39 H 8.561598 7.257504 6.921066 7.072704 7.225708 40 H 6.796286 5.118664 4.608350 4.610856 4.800074 41 H 3.994868 3.821349 2.723404 3.859451 3.812701 42 H 5.513516 6.127709 5.433829 6.173105 6.060624 43 H 5.004555 5.072373 4.697139 5.095874 5.351256 44 H 2.725175 1.091335 2.188058 2.812826 4.223288 45 H 3.301466 1.091468 2.176403 2.729950 4.172905 46 H 6.052361 4.215841 2.778791 2.167393 1.092457 47 H 6.830709 4.707497 3.510642 2.171049 1.093002 48 H 5.857931 4.236992 2.826560 2.173309 1.092773 16 17 18 19 20 16 C 0.000000 17 C 2.431152 0.000000 18 C 2.227861 1.370964 0.000000 19 C 7.736112 6.607262 5.696536 0.000000 20 C 3.594916 2.534284 1.468809 4.227815 0.000000 21 C 4.718822 3.026445 2.501072 3.716189 1.402149 22 C 5.974990 4.403534 3.772069 2.451181 2.423212 23 C 6.323368 5.203230 4.267513 1.429031 2.798785 24 C 5.542008 4.941165 3.762313 2.451684 2.423452 25 C 4.159023 3.761367 2.485183 3.717326 1.401524 26 C 3.859664 6.240434 5.746339 10.274701 6.750838 27 C 4.867534 7.229974 6.543299 10.509018 7.357148 28 C 6.122377 8.523102 7.896602 11.844193 8.737526 29 C 6.573228 8.983904 8.543908 12.893398 9.535473 30 C 5.868657 8.214482 7.956220 12.712563 9.083261 31 C 4.526902 6.852508 6.603318 11.471674 7.754398 32 H 6.753571 7.923966 7.023515 8.817069 7.101003 33 H 5.718818 7.620994 7.200617 11.240842 8.052584 34 H 2.424577 4.171809 3.154249 7.088942 3.764882 35 H 2.119387 4.262756 4.330270 9.796447 5.698910 36 H 3.490043 1.080581 2.214648 6.602711 2.938468 37 H 4.824055 2.738859 2.727426 4.582046 2.162164 38 H 6.862592 5.067318 4.646378 2.673042 3.406800 39 H 6.184853 5.880498 4.632142 2.674348 3.407039 40 H 3.781239 4.032029 2.685688 4.591926 2.151464 41 H 4.883975 7.125453 6.263598 9.744906 6.891067 42 H 7.637851 10.051023 9.620866 13.911377 10.606345 43 H 6.514498 8.776360 8.658944 13.606617 9.860507 44 H 3.379048 5.138106 4.995217 9.850372 6.108155 45 H 2.548898 3.917949 3.517665 8.093862 4.454754 46 H 2.763894 4.791746 4.189277 8.583317 5.089649 47 H 2.690225 4.479413 4.399869 9.447923 5.590520 48 H 3.434440 5.703163 5.403681 10.247329 6.529204 21 22 23 24 25 21 C 0.000000 22 C 1.384621 0.000000 23 C 2.410289 1.401793 0.000000 24 C 2.788817 2.426647 1.400827 0.000000 25 C 2.414423 2.788844 2.410351 1.385673 0.000000 26 C 8.022941 9.062525 9.015594 7.907655 6.698517 27 C 8.688809 9.595121 9.348445 8.126705 7.043225 28 C 10.071969 10.978503 10.707849 9.464728 8.405815 29 C 10.832939 11.838888 11.694811 10.506929 9.367035 30 C 10.314890 11.420556 11.439407 10.346461 9.117898 31 C 8.960668 10.090177 10.170203 9.129353 7.868991 32 H 7.877307 8.314570 8.030881 7.263193 6.767309 33 H 9.071727 10.028400 10.077370 9.170733 8.120164 34 H 5.096785 5.990519 5.835398 4.717308 3.523436 35 H 6.798063 8.067466 8.396773 7.541491 6.167342 36 H 2.929451 4.249192 5.271030 5.284417 4.288293 37 H 1.085125 2.133053 3.388721 3.873704 3.402675 38 H 2.147090 1.084635 2.158167 3.408800 3.873448 39 H 3.873550 3.409096 2.157422 1.084743 2.148120 40 H 3.396247 3.873090 3.394037 2.142921 1.084270 41 H 8.240969 9.032847 8.654671 7.380356 6.397814 42 H 11.910581 12.905503 12.732673 11.524376 10.406434 43 H 11.045297 12.203001 12.305054 11.258363 9.997398 44 H 7.071943 8.225763 8.534522 7.757960 6.525590 45 H 5.396533 6.493261 6.787537 6.067634 4.879964 46 H 6.444284 7.433716 7.315840 6.161478 4.929814 47 H 6.785111 7.943889 8.102649 7.140705 5.827393 48 H 7.832715 8.937125 8.939651 7.829187 6.546072 26 27 28 29 30 26 C 0.000000 27 C 1.394980 0.000000 28 C 2.408507 1.386092 0.000000 29 C 2.826843 2.429245 1.385767 0.000000 30 C 2.444111 2.786396 2.382325 1.390829 0.000000 31 C 1.395961 2.380430 2.723454 2.395526 1.384934 32 H 5.627950 5.613954 6.436747 7.201566 7.213181 33 H 3.129448 3.637556 4.044963 4.045556 3.583779 34 H 3.192791 3.609656 4.994402 5.875356 5.631089 35 H 2.761597 4.039262 4.996617 5.053068 4.100124 36 H 7.295282 8.306507 9.594528 10.025020 9.211205 37 H 8.327064 9.134160 10.503968 11.150952 10.508360 38 H 10.041188 10.619436 12.004752 12.835391 12.370790 39 H 8.130210 8.164165 9.448141 10.583083 10.564665 40 H 5.879026 6.106731 7.447247 8.458164 8.301424 41 H 2.146675 1.082856 2.148335 3.405103 3.869172 42 H 3.910766 3.405530 2.147870 1.084127 2.164338 43 H 3.411392 3.870301 3.380276 2.164379 1.084440 44 H 2.738004 3.986226 4.923714 4.979326 4.045313 45 H 3.459477 4.486436 5.710834 6.133428 5.429051 46 H 3.318798 3.649022 4.732015 5.438775 5.222156 47 H 4.005139 4.723753 5.637805 5.960739 5.407570 48 H 2.663772 3.188500 3.926597 4.236375 3.849432 31 32 33 34 35 31 C 0.000000 32 H 6.475900 0.000000 33 H 3.089198 4.161262 0.000000 34 H 4.430185 5.004805 4.946676 0.000000 35 H 2.828857 7.117308 4.772655 3.476316 0.000000 36 H 7.851333 8.729424 8.549066 5.214291 5.206606 37 H 9.131029 8.345678 9.257311 5.626724 6.810058 38 H 11.024592 9.072737 10.871925 7.015237 8.935787 39 H 9.424818 7.306136 9.438526 5.005480 8.080583 40 H 7.111741 6.402169 7.528644 2.735292 5.627004 41 H 3.368842 5.271239 4.196303 3.170887 4.519679 42 H 3.389579 7.983378 4.812838 6.929582 6.060214 43 H 2.135626 8.003371 4.096563 6.551823 4.572246 44 H 2.801919 5.152625 2.687158 3.636245 2.561386 45 H 4.102203 4.592806 3.791365 2.548458 3.022474 46 H 4.245862 7.395614 6.224661 2.643291 3.062087 47 H 4.428426 8.581327 6.817861 3.875350 2.515150 48 H 3.066052 7.873123 5.714851 3.741672 2.475475 36 37 38 39 40 36 H 0.000000 37 H 2.309506 0.000000 38 H 4.709701 2.457786 0.000000 39 H 6.298591 4.958403 4.304047 0.000000 40 H 4.760258 4.299191 4.957705 2.473253 0.000000 41 H 8.202496 8.797470 10.079203 7.315642 5.415505 42 H 11.088231 12.234286 13.907184 11.559142 9.477485 43 H 9.724069 11.155298 13.121718 11.528954 9.223022 44 H 6.031482 7.087405 9.034259 8.271184 6.083465 45 H 4.825614 5.503864 7.313877 6.637778 4.568042 46 H 5.801858 6.876577 8.458246 6.391044 4.052792 47 H 5.368460 6.966406 8.872010 7.562403 5.172572 48 H 6.698929 8.109493 9.925843 8.096955 5.709777 41 42 43 44 45 41 H 0.000000 42 H 4.290317 0.000000 43 H 4.953150 2.522796 0.000000 44 H 4.472206 5.979046 4.523921 0.000000 45 H 4.562394 7.192281 6.079793 1.773037 0.000000 46 H 3.487122 6.394579 6.058125 4.760707 4.399222 47 H 4.890799 6.875474 5.988498 4.908871 4.820039 48 H 3.550786 5.133754 4.547269 4.413810 4.734259 46 47 48 46 H 0.000000 47 H 1.775805 0.000000 48 H 1.774735 1.771488 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305155 0.0727195 0.0657017 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.3662042301 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= -0.001592 -0.000684 0.001675 Rot= 1.000000 0.000047 -0.000004 0.000043 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 241. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 1400 613. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 241. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 1400 613. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1793.74865065 A.U. after 8 cycles NFock= 8 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 -0.000009894 0.000062330 0.000053057 2 9 -0.000026272 0.000047296 -0.000029209 3 9 0.000037085 -0.000014062 -0.000020570 4 8 0.000055765 0.000015701 0.000112270 5 7 0.000084530 0.000002630 0.000036362 6 7 0.000020858 -0.000026506 -0.000021866 7 7 0.000095089 0.000009483 -0.000061915 8 7 -0.000083144 -0.000123033 0.000104483 9 7 0.000096238 -0.000020334 0.000004905 10 6 -0.000047399 0.000054899 0.000041213 11 6 -0.000014819 0.000103330 -0.000002419 12 6 -0.000049215 0.000097893 0.000058386 13 6 0.000058437 0.000011881 -0.000106572 14 6 -0.000128769 -0.000105157 0.000054694 15 6 -0.000046637 -0.000030102 -0.000025684 16 6 -0.000131661 -0.000085652 0.000035378 17 6 -0.000047027 -0.000016292 -0.000014729 18 6 -0.000021627 0.000019989 -0.000071680 19 6 -0.000177277 0.000024963 0.000007564 20 6 -0.000022137 0.000007981 -0.000019776 21 6 -0.000024359 0.000004900 0.000066668 22 6 -0.000041134 0.000011939 0.000073390 23 6 0.000083735 -0.000008758 -0.000051867 24 6 0.000033942 -0.000009904 -0.000040409 25 6 0.000059625 -0.000027000 -0.000039087 26 6 -0.000048652 0.000111800 -0.000046594 27 6 -0.000003902 0.000005336 -0.000005075 28 6 0.000002160 0.000004536 -0.000008591 29 6 -0.000043444 0.000018992 0.000031891 30 6 -0.000015646 0.000022211 -0.000006106 31 6 0.000035306 -0.000114625 -0.000063350 32 1 -0.000004711 -0.000007309 -0.000003094 33 1 0.000022227 0.000016619 0.000028237 34 1 0.000314241 0.000004253 -0.000026496 35 1 0.000009434 -0.000083245 0.000040130 36 1 -0.000016687 -0.000002256 -0.000005657 37 1 0.000013397 -0.000021357 0.000012733 38 1 -0.000018558 0.000004574 -0.000000202 39 1 0.000001717 -0.000000104 -0.000020071 40 1 0.000002545 -0.000009246 0.000021756 41 1 -0.000005770 -0.000000784 -0.000012961 42 1 0.000003230 0.000002767 -0.000008889 43 1 0.000006564 0.000001107 -0.000001655 44 1 0.000014424 -0.000002698 0.000012281 45 1 -0.000004238 0.000050920 -0.000064831 46 1 -0.000025051 -0.000025059 -0.000024827 47 1 0.000011421 0.000021994 0.000000590 48 1 -0.000003937 -0.000006846 0.000008195 ------------------------------------------------------------------- Cartesian Forces: Max 0.000314241 RMS 0.000055103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000643149 RMS 0.000100875 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= -4.79D-06 DEPred=-5.79D-06 R= 8.27D-01 TightC=F SS= 1.41D+00 RLast= 1.38D-02 DXNew= 1.7838D-01 4.1261D-02 Trust test= 8.27D-01 RLast= 1.38D-02 DXMaxT set to 1.06D-01 ITU= 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00240 0.00329 0.00542 0.00733 0.00871 Eigenvalues --- 0.01060 0.01177 0.01258 0.01539 0.01595 Eigenvalues --- 0.01712 0.01801 0.01826 0.02059 0.02072 Eigenvalues --- 0.02080 0.02136 0.02144 0.02150 0.02176 Eigenvalues --- 0.02183 0.02184 0.02204 0.02213 0.02219 Eigenvalues --- 0.02219 0.02236 0.02242 0.02252 0.02264 Eigenvalues --- 0.02267 0.02272 0.02377 0.02455 0.02510 Eigenvalues --- 0.02729 0.02955 0.04160 0.04473 0.04991 Eigenvalues --- 0.05395 0.05504 0.05589 0.05626 0.05902 Eigenvalues --- 0.06840 0.07294 0.08339 0.09553 0.12721 Eigenvalues --- 0.15644 0.15674 0.15884 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16012 0.16017 0.16027 0.16167 0.16972 Eigenvalues --- 0.18567 0.19001 0.20452 0.21762 0.22029 Eigenvalues --- 0.22296 0.22822 0.22926 0.23473 0.23611 Eigenvalues --- 0.23862 0.24071 0.24586 0.24863 0.24981 Eigenvalues --- 0.24999 0.25000 0.25086 0.25479 0.25733 Eigenvalues --- 0.26325 0.27590 0.29001 0.29251 0.30191 Eigenvalues --- 0.30462 0.31588 0.33454 0.34425 0.34431 Eigenvalues --- 0.34495 0.34561 0.34591 0.34767 0.35331 Eigenvalues --- 0.35391 0.35419 0.35453 0.35482 0.35495 Eigenvalues --- 0.35639 0.35793 0.35858 0.35893 0.35988 Eigenvalues --- 0.37264 0.39142 0.41188 0.41740 0.42454 Eigenvalues --- 0.42942 0.43189 0.45492 0.45630 0.46669 Eigenvalues --- 0.46736 0.46881 0.47023 0.47085 0.47623 Eigenvalues --- 0.47775 0.48123 0.48435 0.50068 0.52130 Eigenvalues --- 0.52667 0.53766 0.54509 0.56557 0.59562 Eigenvalues --- 0.63250 0.64320 1.26659 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.68384149D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.54781 0.19388 0.42706 -0.06229 3.00000 RFO-DIIS coefs: -1.01384 -0.71250 -0.47464 -0.90548 Iteration 1 RMS(Cart)= 0.00073779 RMS(Int)= 0.00000790 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000789 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27874 0.00006 -0.00000 -0.00003 -0.00003 3.27872 R2 3.23798 -0.00006 -0.00001 -0.00003 -0.00004 3.23794 R3 2.55698 0.00002 -0.00000 -0.00001 -0.00001 2.55696 R4 2.53659 0.00004 0.00007 -0.00007 -0.00000 2.53658 R5 2.64884 0.00031 0.00024 -0.00015 0.00009 2.64893 R6 1.84664 -0.00008 -0.00006 0.00015 0.00009 1.84673 R7 2.54820 -0.00000 0.00001 -0.00005 -0.00004 2.54816 R8 2.54131 0.00012 -0.00002 0.00006 0.00004 2.54134 R9 2.72878 0.00021 0.00002 0.00007 0.00008 2.72887 R10 2.49587 0.00002 0.00000 -0.00000 0.00000 2.49587 R11 2.56467 0.00001 -0.00004 0.00007 0.00003 2.56470 R12 2.49616 0.00005 0.00002 -0.00003 -0.00000 2.49616 R13 2.46443 0.00002 -0.00010 0.00015 0.00005 2.46448 R14 2.60310 -0.00000 -0.00009 0.00009 -0.00001 2.60310 R15 2.19642 0.00008 -0.00002 0.00005 0.00003 2.19644 R16 2.04434 -0.00001 -0.00001 0.00000 -0.00001 2.04434 R17 2.04318 -0.00003 0.00002 -0.00004 -0.00002 2.04316 R18 2.93320 0.00024 -0.00011 0.00024 0.00013 2.93333 R19 2.06232 -0.00002 0.00004 -0.00009 -0.00005 2.06227 R20 2.06258 -0.00008 0.00008 -0.00013 -0.00005 2.06253 R21 2.95435 0.00064 -0.00024 0.00047 0.00023 2.95458 R22 2.87859 0.00018 0.00010 0.00001 0.00012 2.87870 R23 2.89673 0.00006 0.00005 -0.00003 0.00002 2.89675 R24 2.84079 0.00020 -0.00034 0.00036 0.00002 2.84081 R25 2.06680 -0.00006 0.00007 -0.00013 -0.00006 2.06674 R26 2.06444 -0.00001 -0.00000 0.00001 0.00001 2.06445 R27 2.06547 -0.00002 0.00005 -0.00009 -0.00004 2.06544 R28 2.06504 -0.00001 -0.00006 0.00007 0.00001 2.06505 R29 2.59075 0.00002 0.00008 -0.00006 0.00001 2.59076 R30 2.04200 0.00000 -0.00002 0.00003 0.00001 2.04201 R31 2.77565 0.00003 -0.00001 0.00002 0.00001 2.77566 R32 2.70048 -0.00005 0.00009 -0.00017 -0.00008 2.70040 R33 2.64968 0.00008 -0.00009 0.00017 0.00008 2.64975 R34 2.64850 0.00007 -0.00015 0.00024 0.00009 2.64858 R35 2.61655 -0.00001 0.00008 -0.00011 -0.00003 2.61653 R36 2.05059 -0.00001 0.00001 -0.00003 -0.00002 2.05057 R37 2.64900 0.00007 -0.00013 0.00021 0.00008 2.64909 R38 2.04966 0.00000 -0.00002 0.00002 0.00000 2.04967 R39 2.64718 0.00004 -0.00007 0.00012 0.00005 2.64723 R40 2.61854 -0.00002 0.00007 -0.00010 -0.00003 2.61852 R41 2.04987 0.00001 -0.00003 0.00005 0.00001 2.04988 R42 2.04897 -0.00002 0.00000 -0.00001 -0.00001 2.04897 R43 2.63613 0.00004 0.00000 0.00002 0.00002 2.63615 R44 2.63798 0.00004 0.00002 -0.00001 0.00001 2.63799 R45 2.61933 0.00002 -0.00004 0.00006 0.00002 2.61936 R46 2.04630 -0.00001 -0.00003 0.00003 0.00001 2.04631 R47 2.61872 0.00001 -0.00006 0.00009 0.00003 2.61875 R48 2.62829 -0.00003 0.00002 -0.00005 -0.00003 2.62826 R49 2.04870 0.00001 -0.00002 0.00003 0.00001 2.04872 R50 2.61715 -0.00000 0.00000 0.00000 0.00000 2.61715 R51 2.04929 -0.00000 0.00000 -0.00001 -0.00000 2.04929 A1 1.56477 0.00004 -0.00024 0.00023 -0.00001 1.56477 A2 1.85448 0.00052 0.00109 -0.00088 0.00021 1.85469 A3 1.91403 -0.00005 0.00001 0.00001 0.00002 1.91405 A4 2.11024 -0.00002 0.00003 -0.00004 -0.00002 2.11023 A5 2.25824 0.00008 -0.00002 0.00004 0.00001 2.25825 A6 1.78746 0.00003 -0.00006 0.00003 -0.00003 1.78743 A7 1.78463 -0.00003 -0.00007 0.00002 -0.00005 1.78458 A8 1.96054 0.00001 -0.00016 0.00009 -0.00007 1.96047 A9 2.01042 0.00004 0.00009 -0.00004 0.00005 2.01047 A10 2.12150 -0.00002 -0.00002 -0.00002 -0.00004 2.12146 A11 2.15123 -0.00001 -0.00006 0.00006 -0.00000 2.15123 A12 1.92823 0.00002 0.00004 -0.00002 0.00001 1.92824 A13 2.14573 0.00001 0.00011 -0.00015 -0.00006 2.14567 A14 2.20918 -0.00003 -0.00011 0.00018 0.00005 2.20923 A15 1.96557 0.00013 0.00011 -0.00006 0.00005 1.96562 A16 1.90041 -0.00005 -0.00018 0.00029 0.00011 1.90053 A17 1.85778 -0.00005 -0.00008 0.00009 0.00001 1.85779 A18 1.92885 -0.00001 0.00004 -0.00000 0.00003 1.92888 A19 1.91274 -0.00003 -0.00001 -0.00007 -0.00009 1.91265 A20 1.89609 0.00000 0.00012 -0.00025 -0.00012 1.89596 A21 1.91791 -0.00014 -0.00031 0.00026 -0.00005 1.91786 A22 1.92576 0.00028 -0.00006 0.00016 0.00009 1.92585 A23 1.87187 -0.00005 0.00039 -0.00026 0.00013 1.87201 A24 1.90787 0.00008 -0.00024 0.00027 0.00003 1.90790 A25 1.91378 0.00004 0.00020 -0.00028 -0.00008 1.91369 A26 1.92644 -0.00022 0.00005 -0.00017 -0.00011 1.92633 A27 1.94516 -0.00009 0.00040 -0.00043 -0.00005 1.94511 A28 1.92592 0.00059 -0.00041 0.00037 -0.00005 1.92587 A29 1.88530 -0.00018 -0.00003 0.00014 0.00012 1.88542 A30 1.91109 -0.00028 -0.00029 0.00049 0.00018 1.91127 A31 1.90406 0.00010 0.00022 -0.00028 -0.00006 1.90401 A32 1.89124 -0.00014 0.00016 -0.00031 -0.00014 1.89110 A33 1.92269 0.00007 0.00013 -0.00009 0.00004 1.92273 A34 1.92717 -0.00003 -0.00003 0.00000 -0.00003 1.92715 A35 1.93054 0.00000 0.00002 -0.00004 -0.00003 1.93051 A36 1.89705 -0.00002 -0.00009 0.00010 0.00002 1.89706 A37 1.89566 -0.00002 -0.00001 0.00004 0.00002 1.89568 A38 1.88988 0.00000 -0.00000 -0.00002 -0.00003 1.88986 A39 1.98209 -0.00005 0.00032 -0.00024 0.00004 1.98213 A40 2.14316 -0.00026 0.00003 0.00012 0.00010 2.14326 A41 2.15766 0.00030 -0.00021 0.00013 -0.00013 2.15753 A42 1.92758 -0.00002 0.00015 -0.00015 -0.00000 1.92758 A43 2.10695 -0.00000 -0.00010 0.00007 -0.00003 2.10693 A44 2.24838 0.00003 -0.00004 0.00008 0.00004 2.24843 A45 1.98969 0.00003 -0.00003 0.00007 0.00003 1.98973 A46 2.08862 -0.00002 -0.00004 0.00002 -0.00002 2.08860 A47 2.20478 -0.00001 0.00007 -0.00009 -0.00001 2.20477 A48 2.11483 0.00002 0.00009 -0.00013 -0.00004 2.11479 A49 2.09324 -0.00003 -0.00001 0.00000 -0.00001 2.09323 A50 2.07511 0.00001 -0.00008 0.00013 0.00005 2.07516 A51 2.10852 -0.00001 0.00005 -0.00008 -0.00003 2.10850 A52 2.09817 0.00003 -0.00007 0.00013 0.00006 2.09822 A53 2.07634 -0.00002 0.00002 -0.00005 -0.00003 2.07631 A54 2.09034 -0.00002 0.00006 -0.00011 -0.00005 2.09028 A55 2.10001 -0.00001 0.00005 -0.00009 -0.00004 2.09997 A56 2.09280 0.00003 -0.00011 0.00020 0.00009 2.09289 A57 2.09380 -0.00004 0.00006 -0.00014 -0.00007 2.09372 A58 2.09569 -0.00000 0.00007 -0.00011 -0.00003 2.09566 A59 2.09369 0.00004 -0.00014 0.00024 0.00011 2.09380 A60 2.09033 -0.00002 0.00009 -0.00016 -0.00007 2.09025 A61 2.09286 0.00003 -0.00011 0.00020 0.00009 2.09295 A62 2.10000 -0.00001 0.00002 -0.00004 -0.00002 2.09998 A63 2.10834 0.00001 0.00002 -0.00002 -0.00001 2.10833 A64 2.08275 0.00001 -0.00011 0.00017 0.00006 2.08281 A65 2.09207 -0.00001 0.00010 -0.00015 -0.00005 2.09201 A66 2.09981 -0.00003 0.00004 0.00002 0.00003 2.09984 A67 2.14018 0.00010 0.00003 0.00001 0.00002 2.14019 A68 2.04308 -0.00006 -0.00002 -0.00002 -0.00005 2.04303 A69 2.09443 0.00003 0.00000 0.00003 0.00002 2.09445 A70 2.08643 -0.00001 0.00009 -0.00010 -0.00002 2.08640 A71 2.10233 -0.00002 -0.00007 0.00007 -0.00000 2.10233 A72 2.07035 0.00000 -0.00004 0.00004 0.00001 2.07036 A73 2.07619 0.00001 -0.00003 0.00006 0.00002 2.07621 A74 2.13665 -0.00001 0.00007 -0.00010 -0.00003 2.13662 A75 2.06273 0.00000 -0.00007 0.00010 0.00003 2.06276 A76 2.10029 -0.00000 0.00006 -0.00007 -0.00002 2.10027 A77 2.12016 0.00000 0.00001 -0.00003 -0.00002 2.12015 A78 2.08241 0.00000 0.00004 -0.00008 -0.00003 2.08238 A79 2.11979 -0.00001 -0.00001 -0.00000 -0.00001 2.11978 A80 2.08098 0.00000 -0.00003 0.00008 0.00005 2.08103 A81 2.08278 0.00005 0.00006 -0.00009 -0.00004 2.08274 A82 2.05334 -0.00009 -0.00003 0.00002 -0.00002 2.05332 A83 2.14707 0.00004 -0.00002 0.00007 0.00005 2.14712 A84 3.13957 0.00013 0.00066 0.00087 0.00153 3.14110 A85 3.14311 -0.00004 -0.00054 -0.00111 -0.00165 3.14146 D1 0.00161 -0.00002 -0.00077 -0.00023 -0.00100 0.00061 D2 3.11888 -0.00009 -0.00018 -0.00022 -0.00042 3.11846 D3 0.00633 0.00001 0.00039 0.00054 0.00092 0.00725 D4 -3.11261 0.00002 0.00023 0.00021 0.00045 -3.11216 D5 1.26526 0.00001 0.00012 -0.00027 -0.00015 1.26511 D6 -0.83976 -0.00018 0.00067 -0.00089 -0.00021 -0.83997 D7 -2.93870 -0.00004 0.00041 -0.00061 -0.00020 -2.93891 D8 0.00296 0.00000 0.00017 -0.00001 0.00014 0.00310 D9 3.10864 0.00002 -0.00005 0.00047 0.00045 3.10909 D10 -0.00438 0.00002 0.00020 0.00011 0.00030 -0.00408 D11 -3.13591 0.00001 -0.00002 0.00005 0.00001 -3.13590 D12 -3.10610 0.00000 0.00036 -0.00042 -0.00004 -3.10614 D13 0.04556 -0.00000 0.00014 -0.00048 -0.00033 0.04523 D14 -1.57309 0.00002 0.00013 0.00032 0.00045 -1.57264 D15 2.56435 -0.00001 0.00014 0.00016 0.00030 2.56465 D16 0.52328 0.00003 0.00012 0.00026 0.00038 0.52366 D17 1.52474 0.00004 -0.00009 0.00091 0.00083 1.52556 D18 -0.62101 0.00000 -0.00007 0.00075 0.00067 -0.62034 D19 -2.66208 0.00005 -0.00010 0.00085 0.00076 -2.66133 D20 -0.00069 -0.00002 -0.00047 -0.00009 -0.00055 -0.00124 D21 3.13288 0.00001 0.00011 0.00003 0.00015 3.13303 D22 -0.00182 0.00004 0.00059 0.00015 0.00073 -0.00109 D23 -3.13524 0.00000 -0.00001 0.00003 0.00002 -3.13522 D24 0.00364 -0.00003 -0.00044 -0.00015 -0.00059 0.00305 D25 3.13471 -0.00002 -0.00020 -0.00009 -0.00029 3.13442 D26 -0.00914 0.00003 0.00092 -0.00014 0.00078 -0.00836 D27 -3.12618 0.00010 0.00038 -0.00016 0.00020 -3.12599 D28 0.01434 -0.00002 -0.00063 0.00058 -0.00005 0.01429 D29 -3.14054 -0.00004 -0.00059 0.00035 -0.00024 -3.14077 D30 0.91996 -0.00015 -0.00007 -0.00040 -0.00048 0.91948 D31 3.03576 0.00016 -0.00053 0.00014 -0.00039 3.03537 D32 -1.13339 -0.00003 -0.00049 -0.00007 -0.00056 -1.13395 D33 3.04971 -0.00013 -0.00020 -0.00007 -0.00028 3.04943 D34 -1.11768 0.00018 -0.00065 0.00047 -0.00018 -1.11786 D35 0.99636 -0.00002 -0.00061 0.00025 -0.00036 0.99600 D36 -1.14441 -0.00015 -0.00003 -0.00043 -0.00047 -1.14488 D37 0.97138 0.00016 -0.00049 0.00011 -0.00037 0.97101 D38 3.08542 -0.00004 -0.00044 -0.00011 -0.00055 3.08487 D39 -1.05079 0.00000 -0.00023 -0.00007 -0.00030 -1.05109 D40 1.07646 -0.00001 -0.00068 0.00051 -0.00015 1.07631 D41 3.14099 0.00005 -0.00072 0.00044 -0.00028 3.14071 D42 3.12137 -0.00006 0.00038 -0.00068 -0.00031 3.12106 D43 -1.03457 -0.00007 -0.00008 -0.00009 -0.00016 -1.03473 D44 1.02996 -0.00001 -0.00012 -0.00017 -0.00029 1.02967 D45 1.01504 -0.00003 0.00025 -0.00040 -0.00016 1.01488 D46 -3.14090 -0.00004 -0.00020 0.00019 -0.00000 -3.14091 D47 -1.07637 0.00002 -0.00024 0.00011 -0.00013 -1.07650 D48 -0.01428 0.00011 -0.00069 0.00015 -0.00053 -0.01480 D49 -3.13865 0.00009 -0.00051 -0.00028 -0.00080 -3.13945 D50 2.06760 -0.00006 -0.00072 0.00016 -0.00056 2.06704 D51 -1.05677 -0.00008 -0.00055 -0.00028 -0.00083 -1.05760 D52 -2.11279 -0.00007 -0.00086 0.00021 -0.00065 -2.11343 D53 1.04602 -0.00008 -0.00069 -0.00023 -0.00092 1.04510 D54 1.00366 0.00024 -0.00044 0.00051 0.00007 1.00373 D55 3.09920 0.00024 -0.00047 0.00058 0.00011 3.09931 D56 -1.09231 0.00023 -0.00049 0.00054 0.00004 -1.09227 D57 -1.13215 -0.00025 0.00005 -0.00001 0.00005 -1.13209 D58 0.96340 -0.00025 0.00002 0.00007 0.00009 0.96348 D59 3.05507 -0.00026 -0.00000 0.00002 0.00002 3.05509 D60 3.08394 0.00003 -0.00009 0.00024 0.00015 3.08409 D61 -1.10370 0.00003 -0.00012 0.00031 0.00019 -1.10352 D62 0.98797 0.00001 -0.00014 0.00027 0.00012 0.98809 D63 2.37710 -0.00006 -0.00020 -0.00010 -0.00030 2.37680 D64 -0.79126 -0.00014 0.00044 -0.00009 0.00034 -0.79092 D65 -1.75883 0.00003 -0.00021 -0.00007 -0.00028 -1.75911 D66 1.35599 -0.00005 0.00042 -0.00006 0.00036 1.35635 D67 0.31622 -0.00010 -0.00003 -0.00030 -0.00033 0.31589 D68 -2.85215 -0.00017 0.00060 -0.00029 0.00031 -2.85184 D69 -0.01285 0.00000 0.00004 -0.00074 -0.00070 -0.01355 D70 -3.14011 0.00002 -0.00000 -0.00050 -0.00050 -3.14061 D71 3.10375 -0.00001 0.00020 -0.00038 -0.00018 3.10357 D72 -0.02352 0.00001 0.00016 -0.00014 0.00002 -0.02349 D73 2.86706 0.00002 0.00010 0.00007 0.00017 2.86724 D74 -0.27548 0.00001 0.00006 0.00014 0.00020 -0.27528 D75 -0.28959 -0.00000 0.00014 -0.00019 -0.00004 -0.28963 D76 2.85105 -0.00001 0.00010 -0.00011 -0.00001 2.85104 D77 3.13018 -0.00001 -0.00005 0.00010 0.00004 3.13021 D78 -0.03075 -0.00000 -0.00008 0.00018 0.00010 -0.03065 D79 -0.01048 0.00000 -0.00001 0.00003 0.00001 -0.01047 D80 3.11178 0.00001 -0.00004 0.00011 0.00008 3.11185 D81 -3.13331 0.00001 0.00008 -0.00012 -0.00004 -3.13335 D82 -0.00001 0.00000 0.00016 -0.00023 -0.00008 -0.00008 D83 0.00736 -0.00000 0.00003 -0.00005 -0.00002 0.00734 D84 3.14066 -0.00001 0.00012 -0.00017 -0.00005 3.14061 D85 0.00633 -0.00000 -0.00001 0.00001 -0.00001 0.00632 D86 3.13824 0.00000 -0.00002 0.00007 0.00004 3.13829 D87 -3.11616 -0.00001 0.00000 -0.00008 -0.00007 -3.11624 D88 0.01575 -0.00000 -0.00001 -0.00001 -0.00002 0.01573 D89 3.13908 0.00001 -0.00001 0.00007 0.00006 3.13914 D90 0.00105 0.00000 0.00003 -0.00002 0.00001 0.00106 D91 0.00713 0.00000 0.00000 0.00001 0.00001 0.00714 D92 -3.13090 -0.00000 0.00005 -0.00008 -0.00004 -3.13094 D93 3.14104 -0.00001 0.00003 -0.00010 -0.00007 3.14097 D94 0.00286 -0.00000 -0.00002 -0.00000 -0.00002 0.00284 D95 -0.00412 -0.00000 -0.00001 -0.00001 -0.00002 -0.00414 D96 3.14089 0.00000 -0.00006 0.00009 0.00002 3.14092 D97 -0.00015 0.00000 -0.00002 0.00004 0.00002 -0.00013 D98 -3.13341 0.00001 -0.00010 0.00016 0.00005 -3.13335 D99 3.13801 -0.00000 0.00002 -0.00005 -0.00002 3.13798 D100 0.00475 0.00000 -0.00005 0.00006 0.00001 0.00476 D101 -3.12542 -0.00001 0.00004 -0.00010 -0.00007 -3.12549 D102 0.01490 -0.00001 -0.00005 0.00003 -0.00001 0.01489 D103 -0.00011 0.00001 -0.00012 0.00032 0.00019 0.00008 D104 3.14021 0.00001 -0.00020 0.00044 0.00025 3.14045 D105 -0.01405 0.00002 -0.00025 0.00039 0.00013 -0.01392 D106 3.12540 0.00000 0.00008 -0.00004 0.00003 3.12544 D107 -3.13895 0.00000 -0.00010 -0.00004 -0.00014 -3.13909 D108 0.00050 -0.00002 0.00022 -0.00046 -0.00023 0.00027 D109 3.14109 -0.00000 0.00003 -0.00007 -0.00004 3.14105 D110 -0.00024 -0.00000 -0.00006 0.00002 -0.00004 -0.00028 D111 0.00079 -0.00000 0.00009 -0.00020 -0.00010 0.00069 D112 -3.14054 -0.00000 -0.00000 -0.00010 -0.00010 -3.14064 D113 -3.14113 -0.00001 0.00006 -0.00014 -0.00008 -3.14121 D114 0.00027 -0.00000 -0.00005 0.00004 -0.00000 0.00027 D115 0.00020 -0.00000 0.00016 -0.00024 -0.00008 0.00012 D116 -3.14159 -0.00000 0.00005 -0.00006 0.00000 -3.14159 D117 0.00018 0.00000 -0.00006 0.00010 0.00004 0.00022 D118 -3.14061 0.00000 -0.00005 0.00011 0.00006 -3.14055 D119 -3.14121 -0.00000 0.00004 -0.00009 -0.00004 -3.14125 D120 0.00118 -0.00000 0.00005 -0.00007 -0.00002 0.00117 D121 3.13894 -0.00001 0.00018 -0.00016 0.00002 3.13897 D122 -0.00055 0.00001 -0.00013 0.00026 0.00012 -0.00043 D123 -0.00343 -0.00001 0.00017 -0.00017 0.00000 -0.00343 D124 3.14026 0.00001 -0.00015 0.00024 0.00010 3.14036 Item Value Threshold Converged? Maximum Force 0.000643 0.000002 NO RMS Force 0.000101 0.000001 NO Maximum Displacement 0.003080 0.000006 NO RMS Displacement 0.000738 0.000004 NO Predicted change in Energy=-7.506346D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.974525 7.951469 6.682649 2 9 0 -1.999478 10.819073 2.806552 3 9 0 2.378298 9.373923 -0.040822 4 8 0 1.072340 8.414436 4.468273 5 7 0 1.117566 11.182143 5.101751 6 7 0 2.115349 10.903800 5.965009 7 7 0 2.717807 12.580847 4.573308 8 7 0 -0.493000 7.382816 6.484644 9 7 0 3.779369 4.257245 11.977315 10 6 0 3.048578 11.767669 5.608330 11 6 0 1.494098 12.178589 4.280862 12 6 0 -0.110588 10.422753 5.117837 13 6 0 -0.060948 9.187215 4.179502 14 6 0 -1.360412 8.339306 4.371761 15 6 0 -1.375608 7.118827 3.444418 16 6 0 -1.482255 7.886166 5.799943 17 6 0 -2.190266 7.258676 8.039434 18 6 0 -0.867566 7.028372 7.761975 19 6 0 2.991904 4.728976 11.264344 20 6 0 0.124079 6.444616 8.674818 21 6 0 -0.113512 6.373078 10.054879 22 6 0 0.820792 5.809083 10.907006 23 6 0 2.023402 5.309204 10.388356 24 6 0 2.276249 5.382831 9.012479 25 6 0 1.332313 5.946090 8.168811 26 6 0 0.062615 9.647541 2.732640 27 6 0 1.178103 9.292845 1.973773 28 6 0 1.293117 9.731156 0.663833 29 6 0 0.330490 10.522880 0.058097 30 6 0 -0.787105 10.883924 0.803076 31 6 0 -0.900102 10.445383 2.111877 32 1 0 4.000726 11.815639 6.119643 33 1 0 0.852959 12.576256 3.506408 34 1 0 0.893552 7.974988 5.322635 35 1 0 -2.218006 8.976620 4.138348 36 1 0 -2.740160 7.043197 8.944337 37 1 0 -1.029526 6.777463 10.473048 38 1 0 0.630150 5.760620 11.973657 39 1 0 3.207370 4.996346 8.612072 40 1 0 1.523028 5.996967 7.102661 41 1 0 1.950314 8.675718 2.415844 42 1 0 0.454881 10.846724 -0.969035 43 1 0 -1.572971 11.500963 0.381552 44 1 0 -0.936310 11.080384 4.840962 45 1 0 -0.257090 10.094006 6.148231 46 1 0 -0.493710 6.499253 3.622888 47 1 0 -2.269438 6.515594 3.622702 48 1 0 -1.376233 7.431341 2.397280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.919146 0.000000 3 F 8.710979 5.418572 0.000000 4 O 4.636261 4.240243 4.791459 0.000000 5 N 5.448091 3.887894 5.595102 2.839637 0.000000 6 N 5.927738 5.187951 6.203198 3.086262 1.348429 7 N 7.634337 5.336484 5.629372 4.480801 2.190068 8 N 2.553534 5.254112 7.402064 2.753231 4.352148 9 N 9.343225 12.671052 13.136932 8.999775 10.114978 10 C 7.210778 5.850869 6.171889 4.055788 2.080450 11 C 6.603463 4.028269 5.227323 3.792341 1.344820 12 C 4.093656 3.011148 5.822917 2.419626 1.444054 13 C 4.035064 2.881988 4.878106 1.401755 2.493828 14 C 2.845344 3.001254 5.875310 2.435824 3.841221 15 C 3.706207 3.806298 5.596799 2.952851 5.047098 16 C 1.735023 4.222541 7.157641 2.928885 4.255584 17 C 1.713443 6.332130 9.520324 4.973285 5.913148 18 C 2.540930 6.340887 8.770455 4.066064 5.317081 19 C 8.183805 11.555839 12.237599 7.965797 9.117788 20 C 3.980036 7.621149 9.467033 4.740719 6.016476 21 C 4.695599 8.709879 10.823001 6.064945 7.012570 22 C 6.069550 9.933342 11.618470 6.950426 7.915733 23 C 6.759667 10.199312 11.198912 6.752360 7.953624 24 C 6.292585 9.292367 9.894518 5.593732 7.090018 25 C 4.977858 7.974999 8.957800 4.455816 6.072003 26 C 5.263407 2.372800 3.623443 2.356377 3.013406 27 C 6.420057 3.622143 2.346408 2.646757 3.654773 28 C 7.589874 4.076272 1.342301 4.031904 4.672397 29 C 7.837089 3.615313 2.350193 4.944242 5.147093 30 C 6.924845 2.342642 3.607221 4.794744 4.711190 31 C 5.604890 1.353087 4.065716 3.683459 3.681460 32 H 7.993929 6.926194 6.822432 4.782326 3.122504 33 H 6.791671 3.422556 5.016417 4.277155 2.135109 34 H 4.100269 4.773795 5.738306 0.977248 3.222548 35 H 2.845475 2.283871 6.224895 3.354293 4.113212 36 H 2.448493 7.244188 10.600187 6.037433 6.839472 37 H 4.419099 8.720698 11.353252 6.569235 7.270628 38 H 6.766702 10.795309 12.667268 7.973020 8.766616 39 H 7.118374 9.732394 9.732580 5.780378 7.413078 40 H 4.921836 7.356447 7.947620 3.603787 5.572620 41 H 6.556234 4.510819 2.589569 2.247570 3.766926 42 H 8.870828 4.503299 2.594274 5.988455 6.116053 43 H 7.366620 2.554899 4.507242 5.764165 5.442510 44 H 4.163681 2.310289 6.142511 3.358697 2.072865 45 H 3.501503 3.837767 6.765217 2.722241 2.041773 46 H 4.198275 4.646997 5.471282 2.614405 5.168433 47 H 3.452849 4.388498 6.572131 3.935489 5.952820 48 H 4.603201 3.468814 4.880007 3.354250 5.253733 6 7 8 9 10 6 N 0.000000 7 N 2.261034 0.000000 8 N 4.412576 6.401719 0.000000 9 N 9.115562 11.190558 7.628353 0.000000 10 C 1.320760 1.357180 5.704177 9.874436 0.000000 11 C 2.201679 1.320909 5.639561 11.278543 2.085050 12 C 2.429795 3.599125 3.354939 10.009880 3.468388 13 C 3.297115 4.403783 2.959087 9.992923 4.285960 14 C 4.603909 5.887543 2.476196 10.046145 5.720312 15 C 5.732903 6.918388 3.176737 10.371729 6.772567 16 C 4.698523 6.417568 1.304148 8.888964 5.969190 17 C 6.010697 8.026750 2.305102 7.755775 7.327125 18 C 5.210164 7.338425 1.377500 6.858735 6.514239 19 C 8.184116 10.319737 6.483283 1.162308 9.029779 20 C 5.585029 7.823244 2.461274 5.390012 6.803745 21 C 6.497869 8.752165 3.729633 4.829807 7.672824 22 C 7.214939 9.464205 4.874420 3.508125 8.279115 23 C 7.132598 9.336689 5.086366 2.591299 8.100087 24 C 6.308253 8.468332 4.249545 3.509497 7.276735 25 C 5.481676 7.672499 2.869210 4.831665 6.587292 26 C 4.029903 4.363759 4.417603 11.328441 4.656234 27 C 4.404949 4.465337 5.175785 11.497596 4.778435 28 C 5.491231 5.043261 6.525852 12.811714 5.628239 29 C 6.182429 5.506510 7.199906 13.900385 6.304173 30 C 5.922008 5.420204 6.680154 13.770591 6.211597 31 C 4.914236 4.869098 5.354076 12.550592 5.437435 32 H 2.100001 2.150018 6.322714 9.565074 1.081816 33 H 3.230396 2.148477 6.136229 12.228086 3.145256 34 H 3.237804 5.010323 1.903538 8.150725 4.371521 35 H 5.082193 6.127144 3.319784 10.940312 6.139032 36 H 6.881615 8.919690 3.348904 7.711338 8.182852 37 H 6.873086 9.084531 4.069605 5.633808 8.074563 38 H 8.047482 10.278082 5.832860 3.489661 9.080243 39 H 6.564866 8.606739 4.890187 3.492608 7.409352 40 H 5.071697 7.153503 2.523270 5.646234 6.153157 41 H 4.193823 4.527000 4.918995 10.690653 4.578025 42 H 7.130314 6.232623 8.273721 14.902397 7.130016 43 H 6.718281 6.094895 7.441317 14.682667 6.982052 44 H 3.256883 3.959242 4.070653 10.941681 4.115890 45 H 2.513524 4.185065 2.742149 9.183627 3.744340 46 H 5.629631 6.942832 2.995051 9.647914 6.651766 47 H 6.630921 7.909713 3.478293 10.558777 7.733584 48 H 6.080937 6.929190 4.181984 11.332792 6.978075 11 12 13 14 15 11 C 0.000000 12 C 2.521608 0.000000 13 C 3.372946 1.552254 0.000000 14 C 4.785037 2.541542 1.563495 0.000000 15 C 5.876737 3.913634 2.558692 1.532895 0.000000 16 C 5.439777 2.963277 2.517671 1.503291 2.479653 17 C 7.204647 4.782486 4.811686 3.912575 4.668768 18 C 6.649837 4.368787 4.259735 3.668105 4.348285 19 C 10.320328 8.934434 8.910151 8.915427 9.270264 20 C 7.352704 5.341607 5.269151 4.930503 5.482764 21 C 8.344318 6.385473 6.514766 6.141550 6.771058 22 C 9.215733 7.461092 7.579482 7.339557 7.888588 23 C 9.207067 7.647266 7.611396 7.538642 7.940169 24 C 8.317588 6.801914 6.579778 6.595628 6.881354 25 C 7.347541 5.606329 5.325472 5.234103 5.570281 26 C 3.294289 2.513985 1.523345 2.534404 2.994913 27 C 3.708104 3.580860 2.532124 3.619895 3.662047 28 C 4.371867 4.720894 3.806480 4.767304 4.655964 29 C 4.682638 5.079916 4.350082 5.121996 5.095637 30 C 4.356035 4.391755 3.847906 4.420325 4.636699 31 C 3.666155 3.107996 2.561687 3.123222 3.614933 32 H 3.129861 4.454958 5.212481 6.624332 7.623767 33 H 1.081193 2.857044 3.574057 4.857941 5.895242 34 H 4.372209 2.653638 1.920239 2.473305 3.067538 35 H 4.904349 2.737135 2.167704 1.093672 2.154662 36 H 8.127066 5.742661 5.871851 4.948945 5.667171 37 H 8.595581 6.543002 6.808360 6.306706 7.045420 38 H 10.055636 8.323848 8.542131 8.270476 8.866550 39 H 8.560333 7.257026 6.920474 7.072500 7.225874 40 H 6.795281 5.118185 4.607767 4.610704 4.800354 41 H 3.994562 3.821023 2.723471 3.860012 3.813611 42 H 5.515002 6.127766 5.433920 6.173049 6.060237 43 H 5.007066 5.072819 4.697241 5.095392 5.350066 44 H 2.725188 1.091308 2.188122 2.813097 4.223417 45 H 3.301396 1.091444 2.176381 2.729860 4.172934 46 H 6.053029 4.216101 2.778891 2.167436 1.092459 47 H 6.831317 4.707649 3.510700 2.171024 1.092982 48 H 5.858587 4.236960 2.826549 2.173299 1.092777 16 17 18 19 20 16 C 0.000000 17 C 2.431119 0.000000 18 C 2.227829 1.370969 0.000000 19 C 7.735996 6.607141 5.696431 0.000000 20 C 3.594897 2.534284 1.468814 4.227705 0.000000 21 C 4.718832 3.026419 2.501084 3.716111 1.402189 22 C 5.974980 4.403494 3.772061 2.451132 2.423215 23 C 6.323282 5.203160 4.267448 1.428991 2.798714 24 C 5.541969 4.941190 3.762331 2.451650 2.423476 25 C 4.158993 3.761406 2.485220 3.717249 1.401571 26 C 3.859717 6.240529 5.746259 10.274385 6.750703 27 C 4.867836 7.230214 6.543385 10.508734 7.357132 28 C 6.122605 8.523297 7.896657 11.843923 8.737498 29 C 6.573211 8.983929 8.543808 12.893116 9.535341 30 C 5.868429 8.214387 7.956005 12.712294 9.083063 31 C 4.526623 6.852412 6.603077 11.471385 7.754178 32 H 6.753224 7.923375 7.022495 8.815127 7.099662 33 H 5.719307 7.621430 7.200630 11.240127 8.052375 34 H 2.424906 4.171813 3.154044 7.088271 3.764473 35 H 2.119273 4.262696 4.330131 9.796197 5.698770 36 H 3.490005 1.080586 2.214680 6.602621 2.938503 37 H 4.824116 2.738861 2.727473 4.581959 2.162226 38 H 6.862575 5.067250 4.646355 2.673069 3.406801 39 H 6.184797 5.880520 4.632159 2.674408 3.407067 40 H 3.781253 4.032121 2.685783 4.591841 2.151540 41 H 4.884470 7.125810 6.263810 9.744621 6.891133 42 H 7.637831 10.051039 9.620769 13.911107 10.606219 43 H 6.514134 8.776172 8.658655 13.606361 9.860268 44 H 3.379457 5.138879 4.995582 9.850436 6.108455 45 H 2.548900 3.918279 3.517806 8.094080 4.454995 46 H 2.764112 4.791753 4.189484 8.583428 5.089857 47 H 2.690447 4.479505 4.400201 9.448197 5.590871 48 H 3.434562 5.703188 5.403801 10.247352 6.529322 21 22 23 24 25 21 C 0.000000 22 C 1.384606 0.000000 23 C 2.410277 1.401837 0.000000 24 C 2.788932 2.426783 1.400853 0.000000 25 C 2.414535 2.788931 2.410313 1.385659 0.000000 26 C 8.022987 9.062497 9.015312 7.907231 6.698121 27 C 8.688935 9.595151 9.348216 8.126347 7.042943 28 C 10.072091 10.978539 10.707629 9.464373 8.405531 29 C 10.832989 11.838881 11.694555 10.506524 9.366661 30 C 10.314907 11.420540 11.439145 10.346035 9.117466 31 C 8.960673 10.090146 10.169922 9.128907 7.868530 32 H 7.876198 8.313214 8.029035 7.261083 6.765436 33 H 9.071712 10.028186 10.076765 9.169947 8.119537 34 H 5.096511 5.990128 5.834766 4.716575 3.522734 35 H 6.797990 8.067362 8.396552 7.541273 6.167132 36 H 2.929444 4.249174 5.271000 5.284488 4.288370 37 H 1.085116 2.133016 3.388706 3.873811 3.402789 38 H 2.147055 1.084637 2.158265 3.408950 3.873536 39 H 3.873672 3.409254 2.157509 1.084750 2.148100 40 H 3.396367 3.873174 3.393992 2.142874 1.084267 41 H 8.241140 9.032898 8.654462 7.380036 6.397611 42 H 11.910636 12.905505 12.732428 11.523980 10.406072 43 H 11.045292 12.202982 12.304792 11.257927 9.996934 44 H 7.072528 8.226233 8.534635 7.757847 6.525504 45 H 5.397020 6.493715 6.787756 6.067692 4.879975 46 H 6.444453 7.433883 7.315984 6.161717 4.930087 47 H 6.785369 7.944166 8.102959 7.141157 5.827869 48 H 7.832828 8.937229 8.939702 7.829295 6.546201 26 27 28 29 30 26 C 0.000000 27 C 1.394992 0.000000 28 C 2.408544 1.386104 0.000000 29 C 2.826863 2.429249 1.385783 0.000000 30 C 2.444153 2.786415 2.382349 1.390815 0.000000 31 C 1.395967 2.380411 2.723447 2.395491 1.384936 32 H 5.628602 5.614261 6.437552 7.203069 7.215074 33 H 3.130613 3.638060 4.045809 4.047244 3.586335 34 H 3.193112 3.610069 4.994818 5.875726 5.631423 35 H 2.761772 4.039671 4.996955 5.053137 4.099917 36 H 7.295433 8.306772 9.594748 10.025086 9.211174 37 H 8.327307 9.134465 10.504269 11.151188 10.508575 38 H 10.041247 10.619536 12.004865 12.835478 12.370882 39 H 8.129626 8.163630 9.447608 10.582510 10.564082 40 H 5.878485 6.106331 7.446847 8.457655 8.300834 41 H 2.146673 1.082858 2.148348 3.405115 3.869194 42 H 3.910794 3.405541 2.147881 1.084134 2.164322 43 H 3.411441 3.870318 3.380290 2.164355 1.084437 44 H 2.737867 3.985826 4.923328 4.979096 4.045414 45 H 3.459452 4.486395 5.710816 6.133426 5.429140 46 H 3.318697 3.649478 4.732224 5.438438 5.221375 47 H 4.004968 4.724154 5.637955 5.960233 5.406469 48 H 2.663511 3.188916 3.926756 4.235835 3.848232 31 32 33 34 35 31 C 0.000000 32 H 6.477492 0.000000 33 H 3.091692 4.161246 0.000000 34 H 4.430464 5.004034 4.946918 0.000000 35 H 2.828554 7.117456 4.773631 3.476722 0.000000 36 H 7.851318 8.728954 8.549639 5.214290 5.206564 37 H 9.131241 8.344985 9.257636 5.626638 6.810081 38 H 11.024671 9.071577 10.871837 7.014905 8.935699 39 H 9.424217 7.303723 9.437484 5.004644 8.080316 40 H 7.111110 6.400176 7.527887 2.734466 5.626796 41 H 3.368825 5.270808 4.196155 3.171309 4.520227 42 H 3.389554 7.985059 4.814492 6.929965 6.060278 43 H 2.135656 8.005673 4.099527 6.552140 4.571858 44 H 2.802221 5.152664 2.687034 3.636466 2.561686 45 H 4.102326 4.592802 3.791174 2.548691 3.022148 46 H 4.245026 7.395789 6.225516 2.644130 3.062065 47 H 4.427292 8.581384 6.818689 3.876094 2.514992 48 H 3.064736 7.873356 5.715734 3.742348 2.475436 36 37 38 39 40 36 H 0.000000 37 H 2.309511 0.000000 38 H 4.709646 2.457706 0.000000 39 H 6.298659 4.958518 4.304234 0.000000 40 H 4.760371 4.299328 4.957791 2.473170 0.000000 41 H 8.202859 8.797804 10.079306 7.315136 5.415214 42 H 11.088284 12.234525 13.907280 11.558579 9.476991 43 H 9.723955 11.155495 13.121820 11.528363 9.222391 44 H 6.032449 7.088315 9.034878 8.270845 6.083153 45 H 4.826104 5.504558 7.314439 6.637706 4.567876 46 H 5.801744 6.876714 8.458367 6.391297 4.053189 47 H 5.368403 6.966578 8.872207 7.562894 5.173190 48 H 6.698873 8.109611 9.925919 8.097052 5.709969 41 42 43 44 45 41 H 0.000000 42 H 4.290337 0.000000 43 H 4.953170 2.522756 0.000000 44 H 4.471712 5.978802 4.524219 0.000000 45 H 4.562334 7.192285 6.079939 1.772916 0.000000 46 H 3.488152 6.394223 6.057075 4.760920 4.399499 47 H 4.891723 6.874929 5.986988 4.909042 4.820050 48 H 3.551722 5.133215 4.545733 4.413686 4.734121 46 47 48 46 H 0.000000 47 H 1.775804 0.000000 48 H 1.774753 1.771459 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304753 0.0727291 0.0657045 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.3418751950 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= -0.000295 -0.000068 0.000213 Rot= 1.000000 0.000006 -0.000010 0.000005 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2399. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 1654 1462. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 566. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2127 321. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1793.74865123 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 -0.000029753 -0.000016813 0.000008356 2 9 -0.000028012 0.000063080 -0.000024190 3 9 0.000035945 -0.000013505 -0.000021748 4 8 0.000026164 0.000022448 0.000087702 5 7 0.000031821 0.000006683 0.000020616 6 7 0.000007943 0.000026080 0.000010751 7 7 0.000051233 0.000056556 0.000018958 8 7 -0.000138114 -0.000167039 0.000104475 9 7 0.000011738 -0.000052168 0.000026166 10 6 0.000010193 -0.000013121 -0.000024876 11 6 -0.000005499 0.000042867 -0.000032002 12 6 -0.000028261 0.000059152 0.000046864 13 6 0.000041199 0.000020993 -0.000097461 14 6 -0.000081692 -0.000085424 0.000081849 15 6 -0.000039524 -0.000023475 -0.000009810 16 6 -0.000060363 -0.000025608 0.000033757 17 6 -0.000027117 0.000041423 0.000015685 18 6 -0.000019380 -0.000015979 -0.000067762 19 6 -0.000004943 0.000083923 -0.000041891 20 6 -0.000013219 -0.000001160 -0.000011424 21 6 -0.000011798 0.000006379 0.000028231 22 6 -0.000016104 -0.000003551 0.000031051 23 6 -0.000002420 -0.000033061 0.000000904 24 6 0.000022425 -0.000015702 -0.000012616 25 6 0.000025581 -0.000008859 -0.000019802 26 6 -0.000033382 0.000077195 -0.000044322 27 6 -0.000001709 0.000006892 0.000001269 28 6 -0.000012395 0.000011324 0.000004393 29 6 -0.000023932 0.000007807 0.000015299 30 6 -0.000010775 0.000013259 0.000002601 31 6 0.000041391 -0.000093792 -0.000040640 32 1 -0.000002924 -0.000002428 -0.000001417 33 1 0.000018946 0.000017101 0.000015513 34 1 0.000284861 0.000037918 -0.000071710 35 1 0.000009354 -0.000066530 0.000025731 36 1 -0.000008869 0.000007674 -0.000002979 37 1 0.000007838 -0.000013259 0.000006716 38 1 -0.000008497 -0.000000771 -0.000001663 39 1 -0.000001551 -0.000001549 -0.000008173 40 1 -0.000004243 -0.000004519 0.000020217 41 1 -0.000002929 0.000001597 -0.000011503 42 1 0.000004030 0.000001793 -0.000004213 43 1 0.000003834 0.000000811 0.000001924 44 1 0.000008629 0.000017899 -0.000006936 45 1 -0.000000198 0.000047266 -0.000044770 46 1 -0.000024961 -0.000022407 -0.000024153 47 1 0.000001770 0.000011184 0.000003990 48 1 -0.000002331 -0.000008586 0.000013043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000284861 RMS 0.000044452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000605380 RMS 0.000095989 Search for a local minimum. Step number 10 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -5.78D-07 DEPred=-7.51D-07 R= 7.69D-01 Trust test= 7.69D-01 RLast= 4.42D-03 DXMaxT set to 1.06D-01 ITU= 0 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00240 0.00329 0.00518 0.00739 0.00891 Eigenvalues --- 0.01017 0.01175 0.01248 0.01549 0.01601 Eigenvalues --- 0.01723 0.01801 0.01944 0.02068 0.02078 Eigenvalues --- 0.02112 0.02142 0.02148 0.02172 0.02183 Eigenvalues --- 0.02184 0.02198 0.02212 0.02213 0.02219 Eigenvalues --- 0.02236 0.02241 0.02251 0.02260 0.02265 Eigenvalues --- 0.02269 0.02354 0.02417 0.02476 0.02512 Eigenvalues --- 0.02955 0.04064 0.04459 0.04967 0.05105 Eigenvalues --- 0.05411 0.05571 0.05616 0.05791 0.05902 Eigenvalues --- 0.06925 0.07316 0.08375 0.09568 0.12727 Eigenvalues --- 0.15409 0.15665 0.15874 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16004 Eigenvalues --- 0.16006 0.16018 0.16065 0.16217 0.16762 Eigenvalues --- 0.18640 0.19035 0.20688 0.21839 0.22025 Eigenvalues --- 0.22278 0.22807 0.22894 0.23421 0.23610 Eigenvalues --- 0.23776 0.23990 0.24568 0.24903 0.24982 Eigenvalues --- 0.24999 0.25007 0.25127 0.25559 0.25765 Eigenvalues --- 0.25868 0.27418 0.29050 0.29274 0.29921 Eigenvalues --- 0.30479 0.31775 0.33454 0.34323 0.34438 Eigenvalues --- 0.34508 0.34566 0.34591 0.34773 0.35325 Eigenvalues --- 0.35413 0.35419 0.35452 0.35481 0.35494 Eigenvalues --- 0.35640 0.35793 0.35860 0.35894 0.35998 Eigenvalues --- 0.38055 0.39005 0.41037 0.41730 0.42451 Eigenvalues --- 0.42936 0.43175 0.45143 0.45543 0.46375 Eigenvalues --- 0.46731 0.46774 0.46991 0.47130 0.47626 Eigenvalues --- 0.47743 0.48111 0.48355 0.50062 0.52231 Eigenvalues --- 0.52452 0.53725 0.54393 0.56463 0.59495 Eigenvalues --- 0.63312 0.64110 1.26405 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.58757888D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.86595 -0.00866 0.06597 0.12516 -0.03619 RFO-DIIS coefs: 3.00000 -0.96572 -0.69708 -0.48306 -0.86636 Iteration 1 RMS(Cart)= 0.00076574 RMS(Int)= 0.00000760 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000760 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27872 0.00005 0.00007 -0.00014 -0.00006 3.27865 R2 3.23794 -0.00005 0.00002 -0.00006 -0.00005 3.23789 R3 2.55696 0.00003 0.00004 -0.00003 0.00001 2.55697 R4 2.53658 0.00004 -0.00006 0.00002 -0.00004 2.53654 R5 2.64893 0.00022 -0.00001 0.00008 0.00008 2.64901 R6 1.84673 -0.00013 -0.00011 0.00020 0.00009 1.84682 R7 2.54816 0.00001 0.00002 -0.00007 -0.00005 2.54811 R8 2.54134 0.00010 0.00003 0.00003 0.00006 2.54141 R9 2.72887 0.00016 -0.00007 0.00012 0.00005 2.72892 R10 2.49587 0.00002 -0.00000 0.00001 0.00001 2.49588 R11 2.56470 -0.00001 -0.00002 0.00005 0.00003 2.56473 R12 2.49616 0.00005 -0.00003 0.00001 -0.00002 2.49613 R13 2.46448 0.00002 -0.00007 0.00014 0.00007 2.46455 R14 2.60310 0.00000 -0.00003 -0.00001 -0.00004 2.60306 R15 2.19644 0.00005 -0.00002 0.00004 0.00003 2.19647 R16 2.04434 -0.00000 -0.00000 -0.00001 -0.00001 2.04433 R17 2.04316 -0.00002 0.00001 -0.00003 -0.00002 2.04314 R18 2.93333 0.00020 -0.00003 0.00018 0.00015 2.93348 R19 2.06227 0.00001 0.00002 -0.00007 -0.00004 2.06223 R20 2.06253 -0.00006 0.00004 -0.00006 -0.00003 2.06250 R21 2.95458 0.00059 -0.00008 0.00038 0.00029 2.95487 R22 2.87870 0.00014 0.00004 0.00014 0.00018 2.87888 R23 2.89675 0.00005 0.00001 0.00001 0.00002 2.89677 R24 2.84081 0.00020 -0.00011 0.00009 -0.00002 2.84079 R25 2.06674 -0.00005 0.00004 -0.00010 -0.00006 2.06668 R26 2.06445 -0.00001 -0.00001 0.00001 0.00001 2.06445 R27 2.06544 -0.00001 0.00002 -0.00006 -0.00003 2.06540 R28 2.06505 -0.00002 -0.00002 0.00001 -0.00001 2.06504 R29 2.59076 0.00001 0.00003 0.00001 0.00003 2.59079 R30 2.04201 0.00000 -0.00001 0.00001 0.00000 2.04201 R31 2.77566 0.00003 -0.00001 0.00002 0.00002 2.77567 R32 2.70040 -0.00002 0.00005 -0.00011 -0.00007 2.70033 R33 2.64975 0.00004 -0.00005 0.00011 0.00007 2.64982 R34 2.64858 0.00003 -0.00006 0.00013 0.00006 2.64865 R35 2.61653 0.00001 0.00002 -0.00004 -0.00002 2.61651 R36 2.05057 -0.00001 0.00001 -0.00003 -0.00002 2.05055 R37 2.64909 0.00003 -0.00005 0.00012 0.00007 2.64916 R38 2.04967 0.00000 -0.00000 0.00000 0.00000 2.04967 R39 2.64723 0.00001 -0.00003 0.00007 0.00003 2.64726 R40 2.61852 -0.00000 0.00002 -0.00003 -0.00001 2.61850 R41 2.04988 0.00000 -0.00001 0.00002 0.00001 2.04989 R42 2.04897 -0.00002 0.00000 -0.00001 -0.00001 2.04896 R43 2.63615 0.00003 -0.00000 0.00002 0.00002 2.63618 R44 2.63799 0.00003 -0.00000 0.00002 0.00002 2.63801 R45 2.61936 0.00001 -0.00000 0.00003 0.00003 2.61938 R46 2.04631 -0.00001 -0.00001 0.00002 0.00000 2.04631 R47 2.61875 -0.00000 -0.00001 0.00003 0.00002 2.61878 R48 2.62826 -0.00002 0.00000 -0.00003 -0.00003 2.62823 R49 2.04872 0.00001 -0.00001 0.00002 0.00002 2.04873 R50 2.61715 -0.00000 -0.00000 0.00000 -0.00000 2.61715 R51 2.04929 -0.00000 0.00000 -0.00001 -0.00001 2.04928 A1 1.56477 0.00005 -0.00008 0.00005 -0.00002 1.56474 A2 1.85469 0.00045 0.00039 0.00005 0.00044 1.85513 A3 1.91405 -0.00005 -0.00004 0.00005 0.00000 1.91405 A4 2.11023 -0.00001 -0.00005 0.00010 0.00004 2.11027 A5 2.25825 0.00006 0.00011 -0.00012 -0.00002 2.25823 A6 1.78743 0.00004 0.00004 -0.00005 -0.00001 1.78742 A7 1.78458 -0.00002 0.00004 -0.00007 -0.00003 1.78456 A8 1.96047 0.00003 -0.00004 -0.00006 -0.00010 1.96038 A9 2.01047 0.00002 -0.00004 0.00006 0.00002 2.01049 A10 2.12146 -0.00001 0.00004 -0.00007 -0.00003 2.12143 A11 2.15123 -0.00001 0.00000 0.00001 0.00001 2.15124 A12 1.92824 0.00002 0.00001 0.00000 0.00001 1.92825 A13 2.14567 0.00001 0.00004 -0.00011 -0.00008 2.14559 A14 2.20923 -0.00003 -0.00001 0.00010 0.00008 2.20930 A15 1.96562 0.00011 -0.00001 0.00006 0.00006 1.96567 A16 1.90053 -0.00005 0.00002 0.00001 0.00003 1.90056 A17 1.85779 -0.00004 -0.00006 0.00017 0.00011 1.85790 A18 1.92888 -0.00001 -0.00004 -0.00001 -0.00005 1.92883 A19 1.91265 -0.00002 0.00004 -0.00006 -0.00002 1.91262 A20 1.89596 0.00001 0.00005 -0.00018 -0.00013 1.89584 A21 1.91786 -0.00010 -0.00002 0.00001 -0.00002 1.91783 A22 1.92585 0.00025 -0.00005 0.00014 0.00008 1.92593 A23 1.87201 -0.00008 0.00008 0.00008 0.00016 1.87216 A24 1.90790 0.00007 -0.00004 0.00007 0.00002 1.90792 A25 1.91369 0.00002 0.00004 -0.00023 -0.00019 1.91350 A26 1.92633 -0.00017 0.00002 -0.00006 -0.00004 1.92628 A27 1.94511 -0.00008 0.00010 -0.00009 -0.00000 1.94511 A28 1.92587 0.00061 -0.00009 0.00005 -0.00005 1.92582 A29 1.88542 -0.00020 -0.00003 0.00013 0.00010 1.88552 A30 1.91127 -0.00031 -0.00007 0.00023 0.00013 1.91140 A31 1.90401 0.00011 0.00009 -0.00011 -0.00002 1.90398 A32 1.89110 -0.00013 0.00005 -0.00022 -0.00016 1.89094 A33 1.92273 0.00006 -0.00001 0.00007 0.00006 1.92280 A34 1.92715 -0.00003 0.00002 -0.00004 -0.00002 1.92713 A35 1.93051 0.00000 0.00002 -0.00006 -0.00005 1.93046 A36 1.89706 -0.00002 -0.00002 0.00003 0.00002 1.89708 A37 1.89568 -0.00002 -0.00001 0.00004 0.00001 1.89569 A38 1.88986 0.00000 0.00002 -0.00004 -0.00002 1.88983 A39 1.98213 -0.00007 0.00011 0.00000 0.00008 1.98221 A40 2.14326 -0.00028 -0.00006 0.00022 0.00012 2.14338 A41 2.15753 0.00035 0.00007 -0.00022 -0.00020 2.15734 A42 1.92758 -0.00002 0.00004 -0.00002 0.00001 1.92759 A43 2.10693 0.00000 0.00001 -0.00008 -0.00006 2.10686 A44 2.24843 0.00002 -0.00005 0.00010 0.00005 2.24848 A45 1.98973 0.00002 0.00002 0.00003 0.00004 1.98977 A46 2.08860 -0.00001 -0.00003 -0.00000 -0.00003 2.08857 A47 2.20477 -0.00001 0.00002 -0.00003 -0.00001 2.20476 A48 2.11479 0.00003 0.00005 -0.00008 -0.00003 2.11476 A49 2.09323 -0.00002 -0.00002 0.00001 -0.00001 2.09323 A50 2.07516 -0.00001 -0.00003 0.00007 0.00003 2.07520 A51 2.10850 -0.00000 0.00002 -0.00004 -0.00002 2.10848 A52 2.09822 0.00001 -0.00004 0.00008 0.00004 2.09826 A53 2.07631 -0.00001 0.00002 -0.00004 -0.00002 2.07629 A54 2.09028 -0.00001 0.00004 -0.00008 -0.00004 2.09024 A55 2.09997 -0.00000 0.00004 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0.98809 0.00001 -0.00007 0.00009 0.00002 0.98811 D63 2.37680 -0.00005 -0.00023 -0.00033 -0.00056 2.37624 D64 -0.79092 -0.00015 -0.00010 -0.00044 -0.00055 -0.79147 D65 -1.75911 0.00004 -0.00027 -0.00025 -0.00052 -1.75963 D66 1.35635 -0.00006 -0.00013 -0.00037 -0.00050 1.35585 D67 0.31589 -0.00008 -0.00018 -0.00038 -0.00057 0.31532 D68 -2.85184 -0.00018 -0.00005 -0.00050 -0.00055 -2.85238 D69 -0.01355 0.00004 0.00018 0.00008 0.00026 -0.01329 D70 -3.14061 0.00005 0.00016 -0.00001 0.00014 -3.14047 D71 3.10357 -0.00000 0.00006 -0.00009 -0.00004 3.10353 D72 -0.02349 0.00001 0.00003 -0.00019 -0.00015 -0.02365 D73 2.86724 0.00001 -0.00004 0.00011 0.00007 2.86731 D74 -0.27528 0.00000 -0.00008 0.00017 0.00009 -0.27519 D75 -0.28963 0.00000 -0.00002 0.00021 0.00020 -0.28943 D76 2.85104 -0.00001 -0.00006 0.00027 0.00021 2.85125 D77 3.13021 -0.00001 -0.00007 0.00009 0.00001 3.13022 D78 -0.03065 -0.00000 -0.00011 0.00019 0.00008 -0.03057 D79 -0.01047 0.00000 -0.00003 0.00003 -0.00000 -0.01047 D80 3.11185 0.00001 -0.00007 0.00013 0.00007 3.11192 D81 -3.13335 0.00001 0.00008 -0.00011 -0.00003 -3.13338 D82 -0.00008 0.00001 0.00012 -0.00019 -0.00007 -0.00015 D83 0.00734 -0.00000 0.00003 -0.00005 -0.00001 0.00733 D84 3.14061 -0.00001 0.00008 -0.00013 -0.00005 3.14056 D85 0.00632 0.00000 0.00000 0.00005 0.00005 0.00637 D86 3.13829 0.00000 -0.00001 0.00005 0.00004 3.13832 D87 -3.11624 -0.00001 0.00003 -0.00006 -0.00002 -3.11626 D88 0.01573 -0.00000 0.00002 -0.00006 -0.00004 0.01569 D89 3.13914 -0.00000 0.00001 -0.00011 -0.00009 3.13905 D90 0.00106 -0.00000 0.00002 -0.00010 -0.00008 0.00099 D91 0.00714 -0.00000 0.00003 -0.00011 -0.00008 0.00706 D92 -3.13094 -0.00000 0.00004 -0.00010 -0.00006 -3.13101 D93 3.14097 0.00000 -0.00001 0.00009 0.00008 3.14105 D94 0.00284 0.00000 -0.00004 0.00010 0.00006 0.00290 D95 -0.00414 0.00000 -0.00002 0.00008 0.00006 -0.00408 D96 3.14092 0.00000 -0.00005 0.00009 0.00004 3.14096 D97 -0.00013 -0.00000 -0.00001 -0.00001 -0.00002 -0.00015 D98 -3.13335 0.00000 -0.00004 0.00007 0.00002 -3.13333 D99 3.13798 -0.00000 0.00001 -0.00002 -0.00000 3.13798 D100 0.00476 0.00000 -0.00002 0.00006 0.00004 0.00480 D101 -3.12549 -0.00001 0.00003 -0.00003 -0.00002 -3.12550 D102 0.01489 -0.00000 -0.00009 0.00017 0.00009 0.01497 D103 0.00008 0.00000 -0.00003 0.00006 0.00003 0.00011 D104 3.14045 0.00001 -0.00015 0.00027 0.00013 3.14058 D105 -0.01392 0.00002 -0.00014 0.00031 0.00016 -0.01376 D106 3.12544 0.00000 0.00001 -0.00003 -0.00002 3.12541 D107 -3.13909 0.00002 -0.00010 0.00021 0.00011 -3.13897 D108 0.00027 -0.00001 0.00005 -0.00013 -0.00007 0.00020 D109 3.14105 0.00000 0.00002 0.00001 0.00003 3.14108 D110 -0.00028 0.00000 -0.00000 0.00001 0.00000 -0.00028 D111 0.00069 -0.00000 0.00011 -0.00019 -0.00008 0.00061 D112 -3.14064 -0.00000 0.00009 -0.00019 -0.00010 -3.14074 D113 -3.14121 -0.00000 0.00001 -0.00003 -0.00002 -3.14122 D114 0.00027 -0.00000 -0.00003 -0.00002 -0.00004 0.00023 D115 0.00012 -0.00000 0.00003 -0.00003 0.00000 0.00013 D116 -3.14159 -0.00000 -0.00001 -0.00001 -0.00001 3.14158 D117 0.00022 -0.00000 -0.00001 -0.00003 -0.00004 0.00018 D118 -3.14055 -0.00000 0.00001 -0.00006 -0.00005 -3.14060 D119 -3.14125 -0.00000 0.00001 -0.00005 -0.00003 -3.14127 D120 0.00117 -0.00000 0.00004 -0.00007 -0.00003 0.00114 D121 3.13897 -0.00002 0.00011 -0.00022 -0.00010 3.13886 D122 -0.00043 0.00001 -0.00003 0.00011 0.00008 -0.00035 D123 -0.00343 -0.00001 0.00009 -0.00019 -0.00010 -0.00353 D124 3.14036 0.00001 -0.00006 0.00014 0.00008 3.14045 Item Value Threshold Converged? Maximum Force 0.000605 0.000002 NO RMS Force 0.000096 0.000001 NO Maximum Displacement 0.004725 0.000006 NO RMS Displacement 0.000766 0.000004 NO Predicted change in Energy=-8.709790D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.974216 7.952391 6.683051 2 9 0 -1.999224 10.819042 2.806499 3 9 0 2.378291 9.373600 -0.041109 4 8 0 1.072790 8.414546 4.468548 5 7 0 1.117486 11.182604 5.101351 6 7 0 2.115659 10.904246 5.964110 7 7 0 2.716730 12.582683 4.573430 8 7 0 -0.492866 7.382789 6.484777 9 7 0 3.778080 4.254744 11.977147 10 6 0 3.048291 11.768892 5.607740 11 6 0 1.493151 12.179967 4.281123 12 6 0 -0.110503 10.422902 5.117615 13 6 0 -0.060646 9.187086 4.179527 14 6 0 -1.360169 8.338996 4.371846 15 6 0 -1.375139 7.118319 3.444739 16 6 0 -1.482134 7.886314 5.800150 17 6 0 -2.189981 7.259662 8.039851 18 6 0 -0.867437 7.028645 7.762168 19 6 0 2.991579 4.728168 11.264212 20 6 0 0.124094 6.444550 8.674932 21 6 0 -0.113410 6.373181 10.055053 22 6 0 0.820766 5.808888 10.907107 23 6 0 2.023179 5.308590 10.388299 24 6 0 2.275948 5.381999 9.012377 25 6 0 1.332117 5.945548 8.168795 26 6 0 0.062807 9.647394 2.732550 27 6 0 1.178240 9.292665 1.973594 28 6 0 1.293192 9.730892 0.663607 29 6 0 0.330495 10.522595 0.057923 30 6 0 -0.787039 10.883700 0.802937 31 6 0 -0.899946 10.445182 2.111752 32 1 0 4.000586 11.816966 6.118761 33 1 0 0.851466 12.577791 3.507215 34 1 0 0.894526 7.975293 5.323172 35 1 0 -2.217853 8.976077 4.138283 36 1 0 -2.739879 7.044521 8.944835 37 1 0 -1.029249 6.777859 10.473300 38 1 0 0.630181 5.760530 11.973773 39 1 0 3.206880 4.995157 8.611863 40 1 0 1.522743 5.996243 7.102627 41 1 0 1.950421 8.675479 2.415641 42 1 0 0.454833 10.846388 -0.969240 43 1 0 -1.572889 11.500758 0.381421 44 1 0 -0.936391 11.080226 4.840603 45 1 0 -0.257060 10.094362 6.148052 46 1 0 -0.493174 6.498868 3.623323 47 1 0 -2.268904 6.515036 3.623075 48 1 0 -1.375784 7.430678 2.397558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918938 0.000000 3 F 8.711113 5.418562 0.000000 4 O 4.636363 4.240434 4.791777 0.000000 5 N 5.447759 3.887467 5.595267 2.839821 0.000000 6 N 5.927660 5.187488 6.202782 3.085918 1.348401 7 N 7.633935 5.335981 5.630872 4.481842 2.190092 8 N 2.553597 5.254206 7.402301 2.753358 4.352665 9 N 9.343102 12.671545 13.137754 9.000089 10.116846 10 C 7.210587 5.850348 6.172181 4.056107 2.080426 11 C 6.602956 4.027818 5.228848 3.793446 1.344854 12 C 4.093270 3.010889 5.823020 2.419703 1.444081 13 C 4.034971 2.882112 4.878214 1.401795 2.493962 14 C 2.845396 3.001555 5.875428 2.436052 3.841492 15 C 3.706668 3.806860 5.596933 2.953090 5.047370 16 C 1.734989 4.222585 7.157877 2.929134 4.255804 17 C 1.713419 6.331947 9.520491 4.973292 5.913002 18 C 2.540928 6.340876 8.770672 4.066095 5.317446 19 C 8.183725 11.555941 12.237910 7.965688 9.118817 20 C 3.980038 7.621232 9.467318 4.740736 6.017181 21 C 4.695584 8.709966 10.823288 6.064922 7.013189 22 C 6.069525 9.933470 11.618799 6.950396 7.916544 23 C 6.759623 10.199436 11.199239 6.752307 7.954630 24 C 6.292606 9.292548 9.894896 5.593774 7.091204 25 C 4.977887 7.975149 8.958156 4.455898 6.073058 26 C 5.263364 2.372804 3.623481 2.356622 3.013376 27 C 6.420140 3.622132 2.346423 2.647075 3.654917 28 C 7.589963 4.076281 1.342282 4.032236 4.672463 29 C 7.837052 3.615265 2.350205 4.944541 5.146953 30 C 6.924743 2.342613 3.607232 4.795038 4.710936 31 C 5.604764 1.353092 4.065701 3.683702 3.681240 32 H 7.993824 6.925651 6.822454 4.782432 3.122467 33 H 6.790883 3.422080 5.018828 4.278522 2.135084 34 H 4.100848 4.774342 5.738670 0.977294 3.222694 35 H 2.845323 2.284287 6.224940 3.354507 4.113483 36 H 2.448430 7.243946 10.600352 6.037430 6.839252 37 H 4.419096 8.720771 11.353501 6.569197 7.271044 38 H 6.766659 10.795426 12.667579 7.972960 8.767356 39 H 7.118392 9.732596 9.732999 5.780452 7.414430 40 H 4.921910 7.356654 7.948048 3.604028 5.573839 41 H 6.556347 4.510802 2.589608 2.247832 3.767292 42 H 8.870804 4.503260 2.594267 5.988762 6.115899 43 H 7.366490 2.554898 4.507234 5.764455 5.442158 44 H 4.163015 2.309851 6.142540 3.358732 2.072892 45 H 3.501028 3.837483 6.765374 2.722318 2.041870 46 H 4.198837 4.647504 5.471514 2.614664 5.168769 47 H 3.453535 4.389076 6.572218 3.935718 5.953076 48 H 4.603544 3.469427 4.880074 3.354476 5.253935 6 7 8 9 10 6 N 0.000000 7 N 2.261067 0.000000 8 N 4.413180 6.402628 0.000000 9 N 9.117902 11.193572 7.628354 0.000000 10 C 1.320763 1.357197 5.704988 9.877467 0.000000 11 C 2.201687 1.320897 5.640326 11.280906 2.085031 12 C 2.429824 3.599172 3.355238 10.011015 3.468414 13 C 3.296920 4.404436 2.959135 9.993333 4.286141 14 C 4.604041 5.888176 2.476090 10.046060 5.720677 15 C 5.732900 6.919292 3.176504 10.371004 6.772970 16 C 4.698820 6.418035 1.304186 8.888951 5.969605 17 C 6.010842 8.026608 2.305128 7.755616 7.327196 18 C 5.210773 7.339049 1.377479 6.858674 6.514938 19 C 8.185491 10.321604 6.483161 1.162321 9.031649 20 C 5.586035 7.824370 2.461242 5.389943 6.804941 21 C 6.498855 8.753045 3.729633 4.829692 7.673894 22 C 7.216138 9.465434 4.874402 3.507999 8.280508 23 C 7.133959 9.338423 5.086282 2.591276 8.101858 24 C 6.309742 8.470442 4.249500 3.509554 7.278769 25 C 5.482998 7.674331 2.869171 4.831677 6.589051 26 C 4.029499 4.364409 4.417738 11.329011 4.656242 27 C 4.404562 4.466577 5.176001 11.498299 4.778682 28 C 5.490769 5.044392 6.526072 12.812457 5.628345 29 C 6.181869 5.507075 7.200052 13.901068 6.303978 30 C 5.921468 5.420291 6.680286 13.771214 6.211235 31 C 4.913784 4.869201 5.354187 12.551154 5.437161 32 H 2.099982 2.150036 6.323528 9.568563 1.081813 33 H 3.230366 2.148499 6.136868 12.230206 3.145244 34 H 3.237396 5.011046 1.904007 8.150629 4.371622 35 H 5.082402 6.127566 3.319665 10.940292 6.139331 36 H 6.881748 8.919361 3.348937 7.711133 8.182836 37 H 6.873886 9.084977 4.069639 5.633656 8.075297 38 H 8.048634 10.279131 5.832841 3.489509 9.081522 39 H 6.566483 8.609282 4.890134 3.492795 7.411707 40 H 5.073092 7.155671 2.523277 5.646266 6.155117 41 H 4.193607 4.528744 4.919203 10.691381 4.578648 42 H 7.129729 6.233145 8.273876 14.903110 7.129776 43 H 6.717710 6.094615 7.441443 14.683272 6.981519 44 H 3.257030 3.959047 4.070757 10.942746 4.115878 45 H 2.513870 4.185046 2.742556 9.184870 3.744508 46 H 5.629623 6.943989 2.994868 9.647076 6.652296 47 H 6.630987 7.910502 3.478022 10.557720 7.733980 48 H 6.080801 6.930097 4.181769 11.332140 6.978381 11 12 13 14 15 11 C 0.000000 12 C 2.521647 0.000000 13 C 3.373714 1.552332 0.000000 14 C 4.785680 2.541752 1.563651 0.000000 15 C 5.877662 3.913832 2.558828 1.532906 0.000000 16 C 5.440149 2.963360 2.517748 1.503280 2.479763 17 C 7.204367 4.782235 4.811562 3.912520 4.668940 18 C 6.650276 4.368934 4.259706 3.667981 4.348102 19 C 10.321731 8.934963 8.910151 8.915184 9.269585 20 C 7.353563 5.341987 5.269184 4.930367 5.482389 21 C 8.344943 6.385808 6.514802 6.141472 6.770778 22 C 9.216638 7.461541 7.579541 7.339452 7.888190 23 C 9.208385 7.647803 7.611433 7.538442 7.939566 24 C 8.319249 6.802574 6.579878 6.595431 6.880685 25 C 7.349007 5.606920 5.325563 5.233911 5.569680 26 C 3.295132 2.513958 1.523439 2.534572 2.995182 27 C 3.709498 3.580944 2.532217 3.620030 3.662211 28 C 4.373143 4.720956 3.806612 4.767466 4.656202 29 C 4.683382 5.079852 4.350195 5.122146 5.095959 30 C 4.356300 4.391638 3.848052 4.420533 4.637141 31 C 3.666411 3.107882 2.561820 3.123436 3.615339 32 H 3.129842 4.454970 5.212533 6.624627 7.624047 33 H 1.081183 2.856977 3.575029 4.858631 5.896397 34 H 4.373043 2.653889 1.920604 2.474055 3.068272 35 H 4.904780 2.737392 2.167895 1.093638 2.154630 36 H 8.126597 5.742359 5.871715 4.948889 5.667364 37 H 8.595832 6.543225 6.808388 6.306695 7.045298 38 H 10.056379 8.324255 8.542178 8.270386 8.866190 39 H 8.562341 7.257770 6.920593 7.072266 7.225088 40 H 6.797073 5.118893 4.607940 4.610513 4.799679 41 H 3.996318 3.821198 2.723495 3.860047 3.813546 42 H 5.515692 6.127704 5.434041 6.173204 6.060570 43 H 5.006956 5.072660 4.697400 5.095634 5.350588 44 H 2.724908 1.091284 2.188134 2.813124 4.223463 45 H 3.301275 1.091429 2.176423 2.730031 4.173108 46 H 6.054178 4.216324 2.779021 2.167495 1.092462 47 H 6.832095 4.707839 3.510825 2.171010 1.092964 48 H 5.859553 4.237104 2.826653 2.173268 1.092774 16 17 18 19 20 16 C 0.000000 17 C 2.431049 0.000000 18 C 2.227771 1.370985 0.000000 19 C 7.735888 6.607081 5.696360 0.000000 20 C 3.594861 2.534300 1.468823 4.227624 0.000000 21 C 4.718810 3.026389 2.501102 3.716059 1.402225 22 C 5.974952 4.403464 3.772065 2.451103 2.423225 23 C 6.323210 5.203134 4.267413 1.428955 2.798670 24 C 5.541946 4.941249 3.762357 2.451609 2.423501 25 C 4.158973 3.761475 2.485253 3.717181 1.401605 26 C 3.859846 6.240493 5.746325 10.274519 6.750842 27 C 4.868053 7.230317 6.543559 10.508968 7.357371 28 C 6.122825 8.523406 7.896836 11.844180 8.737744 29 C 6.573338 8.983914 8.543893 12.893318 9.535507 30 C 5.868528 8.214306 7.956055 12.712467 9.083201 31 C 4.526702 6.852306 6.603104 11.471519 7.754293 32 H 6.753647 7.923555 7.023279 8.817302 7.100990 33 H 5.719545 7.620871 7.200852 11.241337 8.053013 34 H 2.425682 4.172128 3.154259 7.087835 3.764443 35 H 2.119120 4.262522 4.329972 9.796008 5.698643 36 H 3.489926 1.080588 2.214722 6.602621 2.938564 37 H 4.824117 2.738815 2.727511 4.581903 2.162272 38 H 6.862540 5.067193 4.646353 2.673097 3.406810 39 H 6.184770 5.880586 4.632183 2.674433 3.407094 40 H 3.781282 4.032237 2.685853 4.591763 2.151591 41 H 4.884681 7.125952 6.264003 9.744869 6.891388 42 H 7.637966 10.051038 9.620865 13.911328 10.606396 43 H 6.514221 8.776062 8.658689 13.606524 9.860392 44 H 3.379295 5.138422 4.995558 9.850905 6.108699 45 H 2.548983 3.917985 3.518032 8.094738 4.455505 46 H 2.764349 4.792043 4.189364 8.582661 5.089472 47 H 2.690551 4.479800 4.399999 9.447357 5.590408 48 H 3.434610 5.703300 5.403618 10.246705 6.528974 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410274 1.401876 0.000000 24 C 2.789023 2.426889 1.400872 0.000000 25 C 2.414619 2.788997 2.410286 1.385653 0.000000 26 C 8.023127 9.062671 9.015473 7.907453 6.698326 27 C 8.689172 9.595422 9.348477 8.126668 7.043251 28 C 10.072339 10.978825 10.707907 9.464705 8.405843 29 C 10.833157 11.839095 11.694772 10.506795 9.366902 30 C 10.315048 11.420727 11.439333 10.346280 9.117677 31 C 8.960796 10.090309 10.170077 9.129115 7.868709 32 H 7.877446 8.314837 8.031068 7.263346 6.767342 33 H 9.072064 10.028828 10.077872 9.171444 8.120837 34 H 5.096410 5.989914 5.834438 4.716326 3.522630 35 H 6.797934 8.067296 8.396398 7.541116 6.166962 36 H 2.929440 4.249175 5.271031 5.284606 4.288488 37 H 1.085106 2.132991 3.388701 3.873893 3.402871 38 H 2.147034 1.084637 2.158338 3.409062 3.873603 39 H 3.873768 3.409375 2.157571 1.084755 2.148090 40 H 3.396454 3.873234 3.393957 2.142839 1.084262 41 H 8.241394 9.033186 8.654738 7.380372 6.397937 42 H 11.910815 12.905733 12.732659 11.524265 10.406323 43 H 11.045419 12.203157 12.304969 11.258160 9.997131 44 H 7.072768 8.226607 8.535090 7.758389 6.525941 45 H 5.397451 6.494274 6.788431 6.068513 4.880732 46 H 6.444157 7.433439 7.315305 6.160952 4.929418 47 H 6.785028 7.943665 8.102205 7.140309 5.827112 48 H 7.832567 8.936859 8.939135 7.828668 6.545648 26 27 28 29 30 26 C 0.000000 27 C 1.395005 0.000000 28 C 2.408599 1.386119 0.000000 29 C 2.826882 2.429238 1.385796 0.000000 30 C 2.444197 2.786423 2.382381 1.390800 0.000000 31 C 1.395976 2.380386 2.723451 2.395452 1.384934 32 H 5.628461 5.614280 6.437421 7.202688 7.214590 33 H 3.131983 3.640168 4.047970 4.048809 3.587166 34 H 3.193587 3.610490 4.995259 5.876200 5.631964 35 H 2.761912 4.039746 4.997055 5.053230 4.100096 36 H 7.295374 8.306865 9.594842 10.025039 9.211047 37 H 8.327426 9.134673 10.504486 11.151324 10.508688 38 H 10.041405 10.619789 12.005133 12.835675 12.371053 39 H 8.129873 8.163980 9.447972 10.582819 10.564358 40 H 5.878765 6.106722 7.447233 8.457964 8.301109 41 H 2.146657 1.082861 2.148365 3.405119 3.869205 42 H 3.910822 3.405532 2.147875 1.084143 2.164313 43 H 3.411491 3.870324 3.380307 2.164331 1.084434 44 H 2.737753 3.985822 4.923317 4.978954 4.045204 45 H 3.459443 4.486524 5.710914 6.133374 5.429014 46 H 3.319007 3.649730 4.732547 5.438831 5.221847 47 H 4.005193 4.724278 5.638147 5.960512 5.406878 48 H 2.663755 3.189009 3.926959 4.236181 3.848741 31 32 33 34 35 31 C 0.000000 32 H 6.477123 0.000000 33 H 3.092375 4.161248 0.000000 34 H 4.430993 5.003901 4.947983 0.000000 35 H 2.828777 7.117719 4.774024 3.477417 0.000000 36 H 7.851171 8.729078 8.548833 5.214564 5.206377 37 H 9.131345 8.345888 9.257572 5.626595 6.810094 38 H 11.024823 9.073104 10.872286 7.014666 8.935656 39 H 9.424449 7.306341 9.439372 5.004367 8.080122 40 H 7.111351 6.402227 7.529566 2.734548 5.626615 41 H 3.368796 5.271168 4.198485 3.171579 4.520217 42 H 3.389528 7.984619 4.815986 6.930438 6.060372 43 H 2.135683 8.005041 4.099767 6.552706 4.572090 44 H 2.802007 5.152690 2.686458 3.636721 2.561804 45 H 4.102207 4.593014 3.790814 2.548927 3.022324 46 H 4.245433 7.396165 6.226945 2.644812 3.062068 47 H 4.427662 8.581690 6.819613 3.876850 2.514908 48 H 3.065182 7.873514 5.717058 3.743011 2.475371 36 37 38 39 40 36 H 0.000000 37 H 2.309452 0.000000 38 H 4.709608 2.457659 0.000000 39 H 6.298786 4.958605 4.304371 0.000000 40 H 4.760521 4.299421 4.957852 2.473113 0.000000 41 H 8.203006 8.798026 10.079575 7.315506 5.415629 42 H 11.088249 12.234670 13.907490 11.558902 9.477308 43 H 9.723785 11.155597 13.121980 11.528627 9.222648 44 H 6.031932 7.088459 9.035232 8.271467 6.083664 45 H 4.825755 5.504837 7.314938 6.638610 4.568751 46 H 5.802061 6.876583 8.457960 6.390390 4.052420 47 H 5.368733 6.966448 8.871760 7.561894 5.172331 48 H 6.699008 8.109492 9.925582 8.096305 5.709354 41 42 43 44 45 41 H 0.000000 42 H 4.290344 0.000000 43 H 4.953178 2.522725 0.000000 44 H 4.471793 5.978668 4.523968 0.000000 45 H 4.562575 7.192231 6.079753 1.772806 0.000000 46 H 3.488164 6.394630 6.057609 4.760993 4.399725 47 H 4.891636 6.875224 5.987502 4.909065 4.820227 48 H 3.551548 5.133573 4.546341 4.413699 4.734233 46 47 48 46 H 0.000000 47 H 1.775803 0.000000 48 H 1.774759 1.771427 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304699 0.0727173 0.0657034 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.2620361200 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= -0.001001 0.000231 -0.000221 Rot= 1.000000 -0.000006 -0.000007 0.000026 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 309. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 2957 2795. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 243. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3113 1484. Error on total polarization charges = 0.00937 SCF Done: E(RPBE1PBE) = -1793.74865200 A.U. after 7 cycles NFock= 7 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 -0.000025918 -0.000010745 0.000001311 2 9 -0.000034279 0.000054078 -0.000024404 3 9 0.000044620 -0.000015825 -0.000027076 4 8 0.000014688 0.000023548 0.000065640 5 7 -0.000006986 0.000032587 0.000012728 6 7 0.000024812 0.000025202 0.000008654 7 7 0.000051826 0.000043224 0.000032129 8 7 -0.000188532 -0.000171838 0.000100314 9 7 0.000027528 0.000021212 0.000009343 10 6 0.000015701 -0.000010306 -0.000023639 11 6 -0.000021268 0.000004931 -0.000025746 12 6 -0.000020935 0.000014193 0.000032206 13 6 0.000009654 0.000038241 -0.000069937 14 6 -0.000031343 -0.000061434 0.000091751 15 6 -0.000027511 -0.000006358 -0.000001909 16 6 0.000016653 -0.000044653 0.000009656 17 6 -0.000026252 0.000015635 0.000022288 18 6 -0.000011535 -0.000000772 -0.000037813 19 6 -0.000036703 -0.000058445 -0.000008008 20 6 -0.000005872 0.000000146 0.000001847 21 6 -0.000000235 -0.000007082 -0.000005241 22 6 0.000011994 -0.000004561 0.000007964 23 6 0.000010110 0.000026743 -0.000001905 24 6 0.000005810 -0.000002160 0.000008617 25 6 -0.000004158 -0.000006602 -0.000009666 26 6 -0.000009539 0.000037341 -0.000028790 27 6 -0.000002835 -0.000002318 0.000004248 28 6 -0.000040930 0.000017237 0.000027104 29 6 -0.000001939 0.000003319 -0.000004548 30 6 -0.000002376 0.000002968 0.000007469 31 6 0.000034122 -0.000081515 -0.000011290 32 1 -0.000000335 0.000001274 -0.000001049 33 1 0.000019164 0.000024160 0.000007836 34 1 0.000230283 0.000081498 -0.000135107 35 1 0.000004473 -0.000039274 0.000001745 36 1 -0.000002676 0.000008137 -0.000000820 37 1 0.000002181 -0.000008984 0.000004379 38 1 0.000000186 -0.000001293 -0.000001638 39 1 -0.000002542 0.000000602 0.000000122 40 1 -0.000010136 -0.000000131 0.000015547 41 1 0.000001657 0.000004916 -0.000010893 42 1 0.000002595 0.000001097 0.000000557 43 1 0.000000604 0.000000489 0.000005538 44 1 0.000007893 0.000033863 -0.000015717 45 1 0.000011306 0.000041124 -0.000030889 46 1 -0.000026203 -0.000018060 -0.000020284 47 1 -0.000007071 0.000003068 0.000007651 48 1 0.000000250 -0.000008475 0.000009723 ------------------------------------------------------------------- Cartesian Forces: Max 0.000230283 RMS 0.000040327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000601536 RMS 0.000090554 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= -7.76D-07 DEPred=-8.71D-07 R= 8.91D-01 Trust test= 8.91D-01 RLast= 4.05D-03 DXMaxT set to 1.06D-01 ITU= 0 0 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00237 0.00329 0.00422 0.00737 0.00880 Eigenvalues --- 0.00922 0.01174 0.01272 0.01546 0.01597 Eigenvalues --- 0.01801 0.01811 0.02034 0.02070 0.02078 Eigenvalues --- 0.02135 0.02146 0.02150 0.02179 0.02183 Eigenvalues --- 0.02184 0.02208 0.02212 0.02213 0.02219 Eigenvalues --- 0.02237 0.02245 0.02252 0.02264 0.02268 Eigenvalues --- 0.02269 0.02362 0.02476 0.02507 0.02905 Eigenvalues --- 0.02989 0.04105 0.04513 0.05001 0.05371 Eigenvalues --- 0.05502 0.05606 0.05683 0.05807 0.05934 Eigenvalues --- 0.06970 0.07398 0.08396 0.09596 0.12726 Eigenvalues --- 0.14883 0.15686 0.15907 0.15996 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16004 0.16018 0.16086 0.16291 0.17321 Eigenvalues --- 0.18711 0.19466 0.20662 0.21920 0.22037 Eigenvalues --- 0.22352 0.22857 0.23162 0.23327 0.23617 Eigenvalues --- 0.23929 0.23990 0.24596 0.24942 0.24988 Eigenvalues --- 0.25005 0.25012 0.25103 0.25354 0.25764 Eigenvalues --- 0.27000 0.27490 0.29094 0.29367 0.30257 Eigenvalues --- 0.30640 0.31997 0.33438 0.34338 0.34451 Eigenvalues --- 0.34515 0.34583 0.34619 0.34775 0.35324 Eigenvalues --- 0.35418 0.35435 0.35453 0.35480 0.35493 Eigenvalues --- 0.35642 0.35805 0.35865 0.35899 0.36008 Eigenvalues --- 0.38439 0.38982 0.40934 0.41723 0.42443 Eigenvalues --- 0.42955 0.43160 0.45510 0.45815 0.46367 Eigenvalues --- 0.46745 0.46880 0.47018 0.47521 0.47721 Eigenvalues --- 0.47817 0.48112 0.49057 0.50655 0.52327 Eigenvalues --- 0.53244 0.54093 0.54473 0.56741 0.59483 Eigenvalues --- 0.63324 0.63888 1.26204 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-1.54780655D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.47501 0.26375 0.32791 -0.96144 -0.96474 RFO-DIIS coefs: -0.18828 0.33649 0.01278 -0.11608 -0.18540 Iteration 1 RMS(Cart)= 0.01713899 RMS(Int)= 0.00002697 Iteration 2 RMS(Cart)= 0.00007201 RMS(Int)= 0.00000133 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000133 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27865 0.00006 -0.00079 0.00050 -0.00029 3.27837 R2 3.23789 -0.00004 0.00014 -0.00027 -0.00013 3.23776 R3 2.55697 0.00003 0.00029 -0.00016 0.00013 2.55711 R4 2.53654 0.00005 -0.00063 0.00071 0.00008 2.53663 R5 2.64901 0.00013 -0.00090 0.00125 0.00035 2.64936 R6 1.84682 -0.00020 0.00072 -0.00092 -0.00021 1.84661 R7 2.54811 0.00003 -0.00035 0.00039 0.00004 2.54815 R8 2.54141 0.00007 0.00038 -0.00032 0.00006 2.54147 R9 2.72892 0.00013 -0.00055 0.00067 0.00012 2.72903 R10 2.49588 0.00001 0.00010 -0.00001 0.00009 2.49597 R11 2.56473 -0.00002 -0.00001 -0.00012 -0.00013 2.56461 R12 2.49613 0.00006 -0.00043 0.00062 0.00020 2.49633 R13 2.46455 0.00000 0.00055 -0.00048 0.00007 2.46462 R14 2.60306 0.00002 -0.00003 -0.00020 -0.00022 2.60283 R15 2.19647 0.00002 -0.00004 0.00000 -0.00004 2.19643 R16 2.04433 -0.00000 -0.00001 0.00005 0.00004 2.04437 R17 2.04314 -0.00001 0.00000 0.00005 0.00005 2.04319 R18 2.93348 0.00016 0.00035 -0.00015 0.00021 2.93369 R19 2.06223 0.00002 -0.00004 0.00014 0.00010 2.06233 R20 2.06250 -0.00004 -0.00006 0.00020 0.00014 2.06265 R21 2.95487 0.00049 0.00091 0.00001 0.00092 2.95579 R22 2.87888 0.00007 0.00019 0.00043 0.00062 2.87950 R23 2.89677 0.00003 -0.00004 0.00020 0.00015 2.89692 R24 2.84079 0.00021 0.00071 -0.00087 -0.00017 2.84062 R25 2.06668 -0.00003 -0.00013 0.00015 0.00002 2.06670 R26 2.06445 -0.00001 0.00002 -0.00002 -0.00000 2.06445 R27 2.06540 0.00001 -0.00014 0.00021 0.00007 2.06547 R28 2.06504 -0.00001 0.00014 -0.00027 -0.00013 2.06491 R29 2.59079 -0.00001 -0.00012 0.00027 0.00016 2.59094 R30 2.04201 -0.00000 0.00002 -0.00005 -0.00002 2.04199 R31 2.77567 0.00003 -0.00001 0.00002 0.00000 2.77567 R32 2.70033 0.00001 -0.00014 0.00030 0.00016 2.70049 R33 2.64982 0.00001 0.00018 -0.00028 -0.00010 2.64972 R34 2.64865 -0.00001 0.00024 -0.00052 -0.00028 2.64837 R35 2.61651 0.00002 -0.00029 0.00039 0.00010 2.61661 R36 2.05055 -0.00000 0.00001 0.00000 0.00001 2.05056 R37 2.64916 -0.00000 0.00032 -0.00048 -0.00016 2.64900 R38 2.04967 -0.00000 0.00008 -0.00009 -0.00002 2.04965 R39 2.64726 -0.00001 0.00006 -0.00019 -0.00013 2.64714 R40 2.61850 0.00001 -0.00018 0.00030 0.00012 2.61862 R41 2.04989 -0.00000 0.00012 -0.00016 -0.00004 2.04985 R42 2.04896 -0.00002 0.00000 -0.00003 -0.00003 2.04893 R43 2.63618 0.00001 -0.00013 0.00015 0.00002 2.63620 R44 2.63801 0.00001 0.00007 0.00004 0.00011 2.63812 R45 2.61938 -0.00000 0.00025 -0.00026 -0.00000 2.61938 R46 2.04631 -0.00001 0.00006 -0.00013 -0.00007 2.04624 R47 2.61878 -0.00001 0.00012 -0.00027 -0.00015 2.61863 R48 2.62823 -0.00001 0.00000 0.00003 0.00004 2.62827 R49 2.04873 0.00000 0.00004 -0.00006 -0.00002 2.04871 R50 2.61715 -0.00000 -0.00015 0.00009 -0.00006 2.61708 R51 2.04928 -0.00000 0.00002 -0.00002 0.00000 2.04928 A1 1.56474 0.00007 0.00058 -0.00063 -0.00006 1.56469 A2 1.85513 0.00032 -0.00172 0.00499 0.00327 1.85839 A3 1.91405 -0.00005 -0.00010 -0.00027 -0.00037 1.91368 A4 2.11027 -0.00000 0.00093 -0.00001 0.00092 2.11119 A5 2.25823 0.00005 -0.00068 0.00021 -0.00047 2.25776 A6 1.78742 0.00004 0.00021 0.00035 0.00056 1.78798 A7 1.78456 -0.00000 0.00025 0.00006 0.00032 1.78487 A8 1.96038 0.00006 0.00037 -0.00056 -0.00019 1.96019 A9 2.01049 0.00001 -0.00028 -0.00023 -0.00051 2.00998 A10 2.12143 -0.00000 0.00001 0.00026 0.00027 2.12170 A11 2.15124 -0.00001 0.00027 -0.00003 0.00024 2.15148 A12 1.92825 0.00001 -0.00008 0.00008 0.00001 1.92826 A13 2.14559 0.00002 -0.00033 0.00043 0.00010 2.14569 A14 2.20930 -0.00003 0.00043 -0.00053 -0.00010 2.20920 A15 1.96567 0.00010 0.00003 0.00039 0.00043 1.96610 A16 1.90056 -0.00006 0.00013 -0.00120 -0.00107 1.89949 A17 1.85790 -0.00004 0.00081 -0.00024 0.00057 1.85847 A18 1.92883 -0.00001 -0.00070 0.00036 -0.00034 1.92849 A19 1.91262 -0.00001 0.00008 0.00024 0.00032 1.91294 A20 1.89584 0.00001 -0.00031 0.00042 0.00011 1.89595 A21 1.91783 -0.00008 0.00079 -0.00098 -0.00020 1.91763 A22 1.92593 0.00024 0.00068 0.00086 0.00155 1.92747 A23 1.87216 -0.00010 -0.00031 0.00014 -0.00017 1.87200 A24 1.90792 0.00005 0.00059 -0.00059 -0.00001 1.90791 A25 1.91350 0.00004 -0.00096 0.00037 -0.00060 1.91291 A26 1.92628 -0.00016 -0.00081 0.00021 -0.00059 1.92569 A27 1.94511 -0.00008 -0.00105 0.00213 0.00107 1.94618 A28 1.92582 0.00060 0.00079 0.00179 0.00257 1.92839 A29 1.88552 -0.00021 -0.00005 -0.00153 -0.00158 1.88394 A30 1.91140 -0.00032 0.00073 -0.00174 -0.00102 1.91038 A31 1.90398 0.00011 -0.00024 -0.00016 -0.00040 1.90359 A32 1.89094 -0.00011 -0.00018 -0.00057 -0.00074 1.89020 A33 1.92280 0.00005 -0.00072 0.00109 0.00037 1.92317 A34 1.92713 -0.00003 0.00047 -0.00062 -0.00015 1.92698 A35 1.93046 0.00000 -0.00006 0.00015 0.00010 1.93056 A36 1.89708 -0.00002 0.00029 -0.00052 -0.00024 1.89685 A37 1.89569 -0.00002 -0.00017 0.00008 -0.00009 1.89559 A38 1.88983 0.00000 0.00021 -0.00021 0.00000 1.88983 A39 1.98221 -0.00010 -0.00057 0.00078 0.00021 1.98242 A40 2.14338 -0.00030 0.00168 -0.00180 -0.00013 2.14325 A41 2.15734 0.00040 -0.00110 0.00095 -0.00017 2.15717 A42 1.92759 -0.00003 -0.00034 0.00033 -0.00001 1.92757 A43 2.10686 0.00001 0.00001 -0.00030 -0.00028 2.10658 A44 2.24848 0.00002 0.00032 -0.00006 0.00026 2.24874 A45 1.98977 0.00001 -0.00005 0.00012 0.00007 1.98984 A46 2.08857 0.00000 0.00006 -0.00023 -0.00017 2.08840 A47 2.20476 -0.00001 -0.00001 0.00011 0.00010 2.20486 A48 2.11476 0.00004 -0.00032 0.00056 0.00024 2.11500 A49 2.09323 -0.00002 0.00017 -0.00025 -0.00008 2.09315 A50 2.07520 -0.00002 0.00016 -0.00031 -0.00016 2.07504 A51 2.10848 0.00001 -0.00008 0.00018 0.00010 2.10857 A52 2.09826 0.00000 0.00008 -0.00017 -0.00008 2.09818 A53 2.07629 -0.00001 -0.00000 -0.00001 -0.00001 2.07628 A54 2.09024 0.00000 -0.00004 0.00013 0.00010 2.09034 A55 2.09995 -0.00000 0.00002 0.00008 0.00010 2.10005 A56 2.09295 -0.00000 0.00001 -0.00022 -0.00020 2.09275 A57 2.09368 0.00001 -0.00004 0.00014 0.00010 2.09378 A58 2.09562 -0.00000 -0.00005 0.00021 0.00016 2.09578 A59 2.09388 -0.00001 0.00009 -0.00035 -0.00026 2.09362 A60 2.09020 0.00000 -0.00001 0.00019 0.00018 2.09039 A61 2.09302 -0.00000 0.00003 -0.00022 -0.00019 2.09283 A62 2.09996 -0.00000 -0.00002 0.00002 0.00000 2.09997 A63 2.10833 0.00001 -0.00011 0.00015 0.00004 2.10837 A64 2.08285 -0.00001 0.00035 -0.00052 -0.00017 2.08269 A65 2.09197 -0.00000 -0.00024 0.00037 0.00013 2.09210 A66 2.09984 -0.00006 -0.00015 -0.00003 -0.00019 2.09965 A67 2.14025 0.00009 0.00006 0.00030 0.00036 2.14061 A68 2.04297 -0.00003 0.00010 -0.00027 -0.00018 2.04280 A69 2.09450 0.00002 0.00003 0.00009 0.00012 2.09462 A70 2.08636 -0.00000 -0.00060 0.00057 -0.00003 2.08633 A71 2.10233 -0.00002 0.00057 -0.00067 -0.00009 2.10224 A72 2.07038 -0.00000 0.00030 -0.00029 0.00001 2.07039 A73 2.07623 0.00000 0.00003 -0.00008 -0.00004 2.07619 A74 2.13657 -0.00000 -0.00033 0.00037 0.00004 2.13661 A75 2.06281 -0.00001 0.00034 -0.00045 -0.00011 2.06271 A76 2.10023 0.00000 -0.00038 0.00043 0.00005 2.10028 A77 2.12014 0.00001 0.00004 0.00002 0.00006 2.12020 A78 2.08234 0.00002 -0.00020 0.00031 0.00011 2.08245 A79 2.11976 -0.00000 0.00012 -0.00016 -0.00004 2.11972 A80 2.08108 -0.00001 0.00008 -0.00015 -0.00006 2.08102 A81 2.08273 0.00007 -0.00018 0.00048 0.00030 2.08303 A82 2.05328 -0.00007 0.00012 -0.00043 -0.00031 2.05297 A83 2.14718 0.00000 0.00007 -0.00005 0.00001 2.14719 A84 3.14087 0.00001 -0.00604 0.00840 0.00236 3.14322 A85 3.14333 -0.00006 0.00027 -0.00495 -0.00468 3.13866 D1 0.00059 0.00003 0.00066 0.00051 0.00118 0.00177 D2 3.11846 -0.00005 0.00046 -0.00264 -0.00218 3.11627 D3 0.00712 -0.00003 -0.00009 -0.00164 -0.00173 0.00539 D4 -3.11203 -0.00000 0.00031 -0.00037 -0.00007 -3.11210 D5 1.26481 0.00002 0.00055 0.00122 0.00177 1.26657 D6 -0.84033 -0.00015 -0.00112 0.00204 0.00091 -0.83942 D7 -2.93936 -0.00003 -0.00035 0.00119 0.00084 -2.93852 D8 0.00296 -0.00001 -0.00069 0.00011 -0.00058 0.00238 D9 3.10956 0.00000 0.00339 -0.00181 0.00158 3.11114 D10 -0.00393 -0.00000 0.00077 -0.00029 0.00048 -0.00345 D11 -3.13584 0.00001 -0.00121 0.00107 -0.00014 -3.13598 D12 -3.10667 -0.00001 -0.00381 0.00185 -0.00196 -3.10863 D13 0.04461 0.00001 -0.00578 0.00320 -0.00258 0.04203 D14 -1.57197 0.00001 0.00299 0.00018 0.00318 -1.56879 D15 2.56533 -0.00001 0.00377 0.00032 0.00409 2.56942 D16 0.52441 0.00003 0.00364 0.00055 0.00419 0.52860 D17 1.52698 0.00002 0.00799 -0.00216 0.00583 1.53280 D18 -0.61891 0.00000 0.00877 -0.00203 0.00674 -0.61217 D19 -2.65983 0.00004 0.00863 -0.00179 0.00684 -2.65299 D20 -0.00115 0.00002 0.00041 0.00011 0.00052 -0.00063 D21 3.13313 -0.00000 0.00028 -0.00004 0.00024 3.13337 D22 -0.00110 -0.00002 0.00003 -0.00027 -0.00025 -0.00134 D23 -3.13524 -0.00000 0.00016 -0.00012 0.00004 -3.13520 D24 0.00296 0.00001 -0.00047 0.00033 -0.00015 0.00281 D25 3.13443 -0.00000 0.00158 -0.00108 0.00050 3.13493 D26 -0.00820 -0.00002 -0.00105 0.00077 -0.00028 -0.00847 D27 -3.12584 0.00008 -0.00087 0.00399 0.00311 -3.12273 D28 0.01401 -0.00001 0.00099 -0.00210 -0.00111 0.01290 D29 -3.14094 -0.00002 0.00109 -0.00240 -0.00131 3.14093 D30 0.91957 -0.00013 0.00110 0.00247 0.00358 0.92315 D31 3.03555 0.00015 0.00281 0.00255 0.00536 3.04091 D32 -1.13393 0.00001 0.00158 0.00267 0.00425 -1.12967 D33 3.04956 -0.00014 0.00079 0.00146 0.00225 3.05182 D34 -1.11764 0.00014 0.00250 0.00154 0.00403 -1.11361 D35 0.99607 -0.00000 0.00127 0.00166 0.00293 0.99900 D36 -1.14495 -0.00014 0.00002 0.00236 0.00238 -1.14257 D37 0.97103 0.00014 0.00173 0.00244 0.00416 0.97519 D38 3.08473 0.00000 0.00050 0.00256 0.00305 3.08779 D39 -1.05109 0.00004 -0.00080 0.00054 -0.00026 -1.05135 D40 1.07644 -0.00000 -0.00005 0.00102 0.00097 1.07741 D41 3.14068 0.00008 0.00015 0.00044 0.00059 3.14127 D42 3.12103 -0.00005 -0.00258 0.00160 -0.00099 3.12005 D43 -1.03463 -0.00009 -0.00183 0.00207 0.00025 -1.03438 D44 1.02961 -0.00000 -0.00162 0.00149 -0.00013 1.02948 D45 1.01510 -0.00003 -0.00125 0.00138 0.00013 1.01523 D46 -3.14056 -0.00007 -0.00050 0.00186 0.00136 -3.13920 D47 -1.07632 0.00001 -0.00030 0.00128 0.00098 -1.07534 D48 -0.01454 0.00009 0.00008 0.00268 0.00276 -0.01178 D49 -3.13923 0.00008 -0.00029 0.00349 0.00320 -3.13603 D50 2.06726 -0.00004 0.00030 0.00179 0.00209 2.06935 D51 -1.05743 -0.00005 -0.00006 0.00260 0.00253 -1.05490 D52 -2.11334 -0.00005 -0.00010 0.00143 0.00133 -2.11201 D53 1.04515 -0.00006 -0.00046 0.00224 0.00177 1.04693 D54 1.00366 0.00025 -0.00054 0.00157 0.00103 1.00469 D55 3.09929 0.00024 -0.00035 0.00122 0.00088 3.10017 D56 -1.09237 0.00023 0.00018 0.00066 0.00084 -1.09152 D57 -1.13219 -0.00024 -0.00133 -0.00092 -0.00225 -1.13444 D58 0.96344 -0.00024 -0.00114 -0.00126 -0.00240 0.96104 D59 3.05497 -0.00025 -0.00061 -0.00182 -0.00243 3.05254 D60 3.08413 0.00002 -0.00140 0.00089 -0.00052 3.08361 D61 -1.10342 0.00001 -0.00121 0.00054 -0.00067 -1.10410 D62 0.98811 0.00000 -0.00069 -0.00002 -0.00071 0.98740 D63 2.37624 -0.00005 -0.00426 -0.00446 -0.00872 2.36752 D64 -0.79147 -0.00015 -0.00448 -0.00793 -0.01241 -0.80388 D65 -1.75963 0.00004 -0.00457 -0.00177 -0.00634 -1.76597 D66 1.35585 -0.00006 -0.00479 -0.00524 -0.01004 1.34581 D67 0.31532 -0.00008 -0.00454 -0.00330 -0.00784 0.30748 D68 -2.85238 -0.00018 -0.00476 -0.00677 -0.01153 -2.86392 D69 -0.01329 0.00003 -0.00047 0.00243 0.00197 -0.01132 D70 -3.14047 0.00004 -0.00057 0.00276 0.00219 -3.13828 D71 3.10353 -0.00000 -0.00091 0.00104 0.00013 3.10366 D72 -0.02365 0.00001 -0.00102 0.00136 0.00035 -0.02330 D73 2.86731 0.00002 0.00094 0.00077 0.00171 2.86902 D74 -0.27519 0.00000 0.00113 0.00008 0.00122 -0.27397 D75 -0.28943 -0.00000 0.00104 0.00044 0.00148 -0.28795 D76 2.85125 -0.00001 0.00124 -0.00025 0.00099 2.85224 D77 3.13022 -0.00001 0.00029 -0.00066 -0.00037 3.12985 D78 -0.03057 -0.00000 0.00020 -0.00040 -0.00020 -0.03077 D79 -0.01047 0.00000 0.00010 0.00002 0.00012 -0.01036 D80 3.11192 0.00001 0.00000 0.00028 0.00029 3.11220 D81 -3.13338 0.00001 -0.00034 0.00071 0.00037 -3.13301 D82 -0.00015 0.00001 -0.00053 0.00093 0.00040 0.00025 D83 0.00733 -0.00000 -0.00015 0.00003 -0.00012 0.00722 D84 3.14056 -0.00000 -0.00034 0.00025 -0.00009 3.14047 D85 0.00637 -0.00000 -0.00000 -0.00010 -0.00010 0.00627 D86 3.13832 0.00000 0.00007 0.00001 0.00007 3.13840 D87 -3.11626 -0.00001 0.00009 -0.00036 -0.00027 -3.11653 D88 0.01569 -0.00000 0.00016 -0.00025 -0.00009 0.01560 D89 3.13905 0.00001 0.00013 0.00012 0.00026 3.13931 D90 0.00099 0.00000 -0.00004 0.00013 0.00009 0.00108 D91 0.00706 0.00000 0.00006 0.00002 0.00008 0.00714 D92 -3.13101 -0.00000 -0.00011 0.00002 -0.00009 -3.13109 D93 3.14105 -0.00001 -0.00019 -0.00007 -0.00026 3.14079 D94 0.00290 -0.00000 -0.00014 -0.00004 -0.00019 0.00272 D95 -0.00408 -0.00000 -0.00001 -0.00008 -0.00009 -0.00417 D96 3.14096 0.00000 0.00003 -0.00005 -0.00002 3.14094 D97 -0.00015 0.00000 0.00011 -0.00000 0.00011 -0.00004 D98 -3.13333 0.00000 0.00030 -0.00022 0.00008 -3.13325 D99 3.13798 -0.00000 0.00007 -0.00003 0.00003 3.13802 D100 0.00480 0.00000 0.00025 -0.00025 0.00000 0.00481 D101 -3.12550 -0.00001 -0.00009 -0.00009 -0.00017 -3.12568 D102 0.01497 -0.00001 -0.00023 0.00017 -0.00006 0.01491 D103 0.00011 0.00000 0.00026 -0.00085 -0.00059 -0.00048 D104 3.14058 0.00000 0.00011 -0.00059 -0.00047 3.14011 D105 -0.01376 0.00002 0.00034 0.00015 0.00049 -0.01327 D106 3.12541 0.00000 -0.00014 0.00037 0.00023 3.12564 D107 -3.13897 0.00001 -0.00001 0.00093 0.00092 -3.13805 D108 0.00020 -0.00001 -0.00049 0.00115 0.00066 0.00086 D109 3.14108 0.00000 0.00001 0.00021 0.00022 3.14130 D110 -0.00028 -0.00000 0.00022 -0.00013 0.00009 -0.00018 D111 0.00061 -0.00000 0.00016 -0.00005 0.00011 0.00072 D112 -3.14074 -0.00000 0.00037 -0.00039 -0.00002 -3.14076 D113 -3.14122 -0.00000 -0.00027 0.00051 0.00024 -3.14098 D114 0.00023 -0.00000 0.00008 -0.00022 -0.00014 0.00009 D115 0.00013 -0.00000 -0.00048 0.00085 0.00037 0.00049 D116 3.14158 -0.00000 -0.00013 0.00012 -0.00001 3.14157 D117 0.00018 -0.00000 0.00025 -0.00055 -0.00030 -0.00013 D118 -3.14060 -0.00000 0.00032 -0.00075 -0.00042 -3.14102 D119 -3.14127 -0.00000 -0.00011 0.00018 0.00008 -3.14120 D120 0.00114 -0.00000 -0.00003 -0.00001 -0.00004 0.00109 D121 3.13886 -0.00001 -0.00024 -0.00024 -0.00047 3.13839 D122 -0.00035 0.00000 0.00024 -0.00045 -0.00021 -0.00056 D123 -0.00353 -0.00001 -0.00031 -0.00005 -0.00036 -0.00388 D124 3.14045 0.00001 0.00017 -0.00026 -0.00010 3.14035 Item Value Threshold Converged? Maximum Force 0.000602 0.000002 NO RMS Force 0.000091 0.000001 NO Maximum Displacement 0.083269 0.000006 NO RMS Displacement 0.017159 0.000004 NO Predicted change in Energy=-7.657104D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965570 7.967898 6.690184 2 9 0 -1.997518 10.816771 2.804766 3 9 0 2.379076 9.368897 -0.043161 4 8 0 1.084139 8.426864 4.472807 5 7 0 1.114338 11.200935 5.089968 6 7 0 2.120080 10.932169 5.946996 7 7 0 2.698309 12.614788 4.552314 8 7 0 -0.488138 7.381372 6.491409 9 7 0 3.763954 4.216835 11.976667 10 6 0 3.043376 11.804470 5.584843 11 6 0 1.476452 12.201384 4.267351 12 6 0 -0.108072 10.432393 5.114510 13 6 0 -0.053606 9.192609 4.181750 14 6 0 -1.350384 8.340288 4.377821 15 6 0 -1.362922 7.115780 3.455612 16 6 0 -1.474174 7.891880 5.807223 17 6 0 -2.185466 7.271220 8.047256 18 6 0 -0.864887 7.029730 7.768723 19 6 0 2.977484 4.694210 11.266367 20 6 0 0.122478 6.437081 8.680491 21 6 0 -0.115215 6.364942 10.060487 22 6 0 0.814896 5.792150 10.911405 23 6 0 2.013384 5.283725 10.391645 24 6 0 2.266267 5.357809 9.015850 25 6 0 1.326509 5.929912 8.173374 26 6 0 0.066603 9.648054 2.732617 27 6 0 1.181880 9.293154 1.973489 28 6 0 1.294097 9.726523 0.661651 29 6 0 0.328836 10.513546 0.054130 30 6 0 -0.788343 10.875266 0.799416 31 6 0 -0.898533 10.441691 2.110073 32 1 0 3.998257 11.861030 6.090181 33 1 0 0.827006 12.593184 3.496816 34 1 0 0.911366 7.987971 5.328618 35 1 0 -2.209371 8.974523 4.141263 36 1 0 -2.736772 7.060290 8.952361 37 1 0 -1.028020 6.775535 10.479608 38 1 0 0.624188 5.743182 11.978013 39 1 0 3.194187 4.964695 8.614515 40 1 0 1.517208 5.981082 7.107257 41 1 0 1.956102 8.679522 2.416825 42 1 0 0.451071 10.833621 -0.974438 43 1 0 -1.576006 11.489165 0.376672 44 1 0 -0.939000 11.083181 4.836924 45 1 0 -0.249195 10.107904 6.147068 46 1 0 -0.479667 6.498743 3.636163 47 1 0 -2.255304 6.511258 3.636873 48 1 0 -1.364739 7.423779 2.407215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914232 0.000000 3 F 8.710108 5.418635 0.000000 4 O 4.639780 4.241536 4.791477 0.000000 5 N 5.445996 3.879869 5.595082 2.842055 0.000000 6 N 5.933217 5.180882 6.196198 3.085930 1.348424 7 N 7.631749 5.323305 5.635255 4.488939 2.190209 8 N 2.553663 5.260374 7.407549 2.764031 4.372760 9 N 9.343654 12.683749 13.150585 9.011862 10.159958 10 C 7.214465 5.840804 6.168284 4.059982 2.080948 11 C 6.597278 4.015567 5.236241 3.800411 1.344888 12 C 4.089227 3.008766 5.823959 2.419773 1.444142 13 C 4.033819 2.883189 4.878410 1.401979 2.494459 14 C 2.845087 3.004372 5.874691 2.437914 3.842566 15 C 3.709048 3.810990 5.596472 2.956642 5.049399 16 C 1.734837 4.224171 7.159337 2.934594 4.262006 17 C 1.713350 6.331663 9.523137 4.980213 5.922577 18 C 2.540921 6.345503 8.776134 4.075997 5.337791 19 C 8.184032 11.568712 12.252192 7.979343 9.162788 20 C 3.980046 7.628907 9.475752 4.752750 6.047309 21 C 4.696055 8.718219 10.831848 6.075537 7.043060 22 C 6.069968 9.943545 11.629372 6.962023 7.951965 23 C 6.759850 10.210909 11.211937 6.765757 7.995589 24 C 6.292329 9.303638 9.907937 5.608543 7.133134 25 C 4.977468 7.984516 8.969167 4.470761 6.110327 26 C 5.261115 2.373121 3.623590 2.356893 3.011029 27 C 6.419101 3.622292 2.346463 2.646999 3.654673 28 C 7.588197 4.076311 1.342325 4.032134 4.670782 29 C 7.833942 3.615227 2.350143 4.944636 5.142877 30 C 6.920568 2.342425 3.607163 4.795275 4.704795 31 C 5.600868 1.353164 4.065713 3.684160 3.675307 32 H 8.000710 6.916195 6.815449 4.785549 3.123001 33 H 6.780450 3.407714 5.033526 4.286829 2.135193 34 H 4.109124 4.778446 5.737346 0.977185 3.228203 35 H 2.842909 2.285822 6.222441 3.355155 4.111447 36 H 2.448171 7.242276 10.602876 6.044277 6.847924 37 H 4.419905 8.727813 11.360568 6.577976 7.295347 38 H 6.767337 10.805698 12.678093 7.983847 8.801845 39 H 7.117927 9.744423 9.747653 5.795917 7.459148 40 H 4.921045 7.365366 7.959182 3.620735 5.610582 41 H 6.556742 4.511035 2.589531 2.247491 3.769852 42 H 8.867482 4.503138 2.594205 5.988800 6.111617 43 H 7.361429 2.554491 4.507158 5.764753 5.434721 44 H 4.152896 2.306752 6.145211 3.358823 2.072219 45 H 3.500470 3.837982 6.765565 2.721549 2.042401 46 H 4.202996 4.651930 5.472441 2.619754 5.173491 47 H 3.456731 4.392755 6.571622 3.939570 5.954750 48 H 4.604622 3.474312 4.878932 3.357060 5.254512 6 7 8 9 10 6 N 0.000000 7 N 2.260684 0.000000 8 N 4.439296 6.426677 0.000000 9 N 9.173602 11.259762 7.627754 0.000000 10 C 1.320810 1.357131 5.732124 9.947203 0.000000 11 C 2.201447 1.321000 5.660262 11.332221 2.085325 12 C 2.430529 3.599262 3.368832 10.035684 3.469213 13 C 3.296524 4.407001 2.967141 10.004640 4.287398 14 C 4.606982 5.890137 2.475933 10.044988 5.723861 15 C 5.736124 6.923542 3.170465 10.358432 6.777381 16 C 4.709730 6.425751 1.304222 8.888531 5.980474 17 C 6.029210 8.038632 2.305150 7.756619 7.345381 18 C 5.240014 7.364410 1.377361 6.858960 6.545379 19 C 8.242753 10.387108 6.483178 1.162303 9.101640 20 C 5.627453 7.863893 2.461020 5.390233 6.850076 21 C 6.540407 8.792979 3.729681 4.830534 7.719881 22 C 7.264204 9.514919 4.874412 3.509037 8.335849 23 C 7.188269 9.397415 5.086214 2.591340 8.166171 24 C 6.364961 8.530742 4.249041 3.508750 7.344054 25 C 5.532548 7.725379 2.868569 4.831232 6.645190 26 C 4.024668 4.363334 4.424263 11.341120 4.652580 27 C 4.399471 4.470251 5.182227 11.510851 4.776374 28 C 5.483676 5.044913 6.531629 12.825227 5.622781 29 C 6.173302 5.501206 7.205312 13.913859 6.294759 30 C 5.912676 5.409891 6.685522 13.783652 6.200468 31 C 4.906584 4.860469 5.360046 12.563332 5.428613 32 H 2.100198 2.150128 6.352642 9.650872 1.081833 33 H 3.230230 2.148561 6.153062 12.275860 3.145508 34 H 3.242173 5.020284 1.917982 8.158142 4.379131 35 H 5.083030 6.124199 3.320235 10.941196 6.138720 36 H 6.900194 8.930452 3.348989 7.713048 8.201069 37 H 6.908887 9.116755 4.069919 5.634816 8.113272 38 H 8.095458 10.327727 5.832988 3.491113 9.135880 39 H 6.624207 8.675904 4.889522 3.491131 7.482257 40 H 5.120833 7.206164 2.522200 5.645493 6.209572 41 H 4.190873 4.538447 4.925621 10.703947 4.580808 42 H 7.120502 6.226364 8.278829 14.916037 7.119463 43 H 6.708189 6.080524 7.446303 14.695640 6.968727 44 H 3.257765 3.956872 4.079704 10.965419 4.115697 45 H 2.516527 4.185151 2.758558 9.208382 3.746393 46 H 5.635060 6.953047 2.988568 9.632208 6.660324 47 H 6.635142 7.913873 3.468191 10.537932 7.738778 48 H 6.081349 6.932271 4.177424 11.320883 6.979917 11 12 13 14 15 11 C 0.000000 12 C 2.521453 0.000000 13 C 3.376555 1.552441 0.000000 14 C 4.786572 2.542234 1.564139 0.000000 15 C 5.880844 3.914909 2.560235 1.532986 0.000000 16 C 5.445110 2.966529 2.520332 1.503191 2.478867 17 C 7.211369 4.786395 4.814427 3.912163 4.667326 18 C 6.669893 4.381293 4.266451 3.667627 4.342622 19 C 10.372896 8.960622 8.922718 8.914954 9.258024 20 C 7.384865 5.360214 5.278505 4.929959 5.474158 21 C 8.376030 6.403663 6.523730 6.141688 6.763498 22 C 9.255236 7.482494 7.589841 7.339562 7.879324 23 C 9.254690 7.671865 7.623295 7.538143 7.928709 24 C 8.366992 6.827103 6.592118 6.594441 6.868603 25 C 7.389916 5.629121 5.336944 5.232771 5.558471 26 C 3.295842 2.513785 1.523767 2.534719 2.996443 27 C 3.715693 3.581600 2.532381 3.619548 3.662467 28 C 4.377130 4.721471 3.806897 4.767059 4.656388 29 C 4.681565 5.079854 4.350676 5.122220 5.096758 30 C 4.349076 4.390780 3.848553 4.421198 4.638885 31 C 3.659361 3.106696 2.562412 3.124540 3.617709 32 H 3.130184 4.455881 5.213460 6.628406 7.628931 33 H 1.081208 2.856628 3.578899 4.858428 5.899104 34 H 4.381605 2.657122 1.922922 2.478640 3.072662 35 H 4.900390 2.736431 2.167147 1.093650 2.154418 36 H 8.132122 5.745453 5.874087 4.948422 5.666109 37 H 8.619997 6.557682 6.815772 6.307470 7.040202 38 H 10.094009 8.344613 8.552173 8.270841 8.857987 39 H 8.614994 7.283589 6.933457 7.070879 7.211705 40 H 6.838047 5.140695 4.619519 4.608553 4.787191 41 H 4.007246 3.822418 2.723443 3.859202 3.813173 42 H 5.513486 6.127717 5.434509 6.173218 6.061209 43 H 4.996212 5.071361 4.697924 5.096619 5.352735 44 H 2.721984 1.091338 2.188021 2.811312 4.222321 45 H 3.300583 1.091505 2.176808 2.732639 4.175778 46 H 6.061758 4.218672 2.781386 2.167831 1.092461 47 H 6.833815 4.708430 3.511981 2.170998 1.092999 48 H 5.861568 4.237973 2.827862 2.173357 1.092704 16 17 18 19 20 16 C 0.000000 17 C 2.430824 0.000000 18 C 2.227559 1.371068 0.000000 19 C 7.735930 6.607549 5.696664 0.000000 20 C 3.594636 2.534439 1.468824 4.227932 0.000000 21 C 4.718958 3.026612 2.501226 3.716218 1.402173 22 C 5.975064 4.403768 3.772231 2.451174 2.423294 23 C 6.323168 5.203521 4.267633 1.429040 2.798893 24 C 5.541453 4.941380 3.762282 2.451739 2.423452 25 C 4.158343 3.761514 2.485067 3.717430 1.401457 26 C 3.861521 6.242319 5.752014 10.287793 6.759488 27 C 4.869878 7.233111 6.549587 10.522931 7.366368 28 C 6.124227 8.525435 7.902176 11.858245 8.746138 29 C 6.574348 8.984679 8.548503 12.907140 9.543283 30 C 5.869335 8.214152 7.960230 12.725721 9.090568 31 C 4.527894 6.852608 6.607794 11.484545 7.762073 32 H 6.766219 7.945749 7.057558 8.899336 7.151964 33 H 5.721509 7.622650 7.215519 11.286463 8.078641 34 H 2.434974 4.182714 3.166609 7.097504 3.776594 35 H 2.118503 4.261291 4.329934 9.797533 5.699187 36 H 3.489640 1.080576 2.214924 6.603460 2.938982 37 H 4.824569 2.738927 2.727659 4.582027 2.162179 38 H 6.862847 5.067534 4.646576 2.672973 3.406883 39 H 6.184084 5.880689 4.632042 2.674405 3.407003 40 H 3.780159 4.032102 2.685437 4.592020 2.151342 41 H 4.886919 7.130053 6.270774 9.759115 6.901032 42 H 7.638804 10.051517 9.625186 13.925244 10.613915 43 H 6.514730 8.774985 8.662255 13.619513 9.867209 44 H 3.378209 5.137213 5.003139 9.873982 6.122580 45 H 2.554766 3.925129 3.533270 8.119530 4.475636 46 H 2.764666 4.792099 4.184304 8.569029 5.080515 47 H 2.688252 4.475925 4.390246 9.428304 5.576508 48 H 3.433824 5.701485 5.399157 10.236700 6.522222 21 22 23 24 25 21 C 0.000000 22 C 1.384652 0.000000 23 C 2.410317 1.401791 0.000000 24 C 2.788734 2.426574 1.400804 0.000000 25 C 2.414336 2.788825 2.410411 1.385717 0.000000 26 C 8.031785 9.073066 9.027626 7.919832 6.709231 27 C 8.698070 9.606147 9.361211 8.139882 7.054849 28 C 10.080899 10.989377 10.720477 9.477522 8.416727 29 C 10.841369 11.849399 11.706961 10.518920 9.376949 30 C 10.322963 11.430695 11.451021 10.357739 9.127124 31 C 8.968978 10.100373 10.181764 9.140655 7.878489 32 H 7.930383 8.379099 8.105755 7.338338 6.830526 33 H 9.097283 10.061329 10.118021 9.213134 8.155911 34 H 5.106729 5.999871 5.844796 4.727492 3.535617 35 H 6.799457 8.068985 8.397674 7.541455 6.166849 36 H 2.929849 4.249751 5.271784 5.285155 4.288920 37 H 1.085110 2.133035 3.388713 3.873611 3.402588 38 H 2.147139 1.084628 2.158130 3.408716 3.873422 39 H 3.873457 3.409019 2.157376 1.084732 2.148131 40 H 3.396133 3.873046 3.394069 2.142962 1.084246 41 H 8.250649 9.044179 8.667900 7.394397 6.410507 42 H 11.918865 12.915962 12.744803 11.536260 10.416104 43 H 11.052956 12.212821 12.316285 11.269071 10.005921 44 H 7.087031 8.244421 8.556003 7.779269 6.543746 45 H 5.416878 6.515899 6.812372 6.092689 4.903507 46 H 6.436045 7.423229 7.302610 6.146781 4.916516 47 H 6.772312 7.928560 8.084274 7.120986 5.809233 48 H 7.826558 8.929405 8.929875 7.818343 6.536287 26 27 28 29 30 26 C 0.000000 27 C 1.395017 0.000000 28 C 2.408692 1.386117 0.000000 29 C 2.827036 2.429193 1.385718 0.000000 30 C 2.444228 2.786271 2.382256 1.390820 0.000000 31 C 1.396034 2.380317 2.723420 2.395516 1.384901 32 H 5.623913 5.610091 6.429428 7.191263 7.202462 33 H 3.136241 3.651939 4.058827 4.052796 3.582815 34 H 3.195109 3.610204 4.994960 5.876912 5.633751 35 H 2.760070 4.037493 4.994746 5.051311 4.098791 36 H 7.296619 8.309402 9.596488 10.025040 9.209828 37 H 8.334593 9.141998 10.511558 11.158153 10.515292 38 H 10.051680 10.630326 12.015649 12.846111 12.381218 39 H 8.143240 8.178519 9.462209 10.596234 10.576917 40 H 5.889687 6.118647 7.458146 8.467707 8.310082 41 H 2.146621 1.082825 2.148278 3.404991 3.869015 42 H 3.910964 3.405494 2.147823 1.084132 2.164356 43 H 3.411500 3.870171 3.380179 2.164322 1.084434 44 H 2.738418 3.987679 4.925459 4.980663 4.045664 45 H 3.459720 4.486709 5.711130 6.133723 5.429264 46 H 3.321590 3.651569 4.734187 5.440889 5.224592 47 H 4.006047 4.724407 5.638095 5.960884 5.408114 48 H 2.664962 3.188723 3.926708 4.236964 3.850976 31 32 33 34 35 31 C 0.000000 32 H 6.467947 0.000000 33 H 3.086983 4.161540 0.000000 34 H 4.433454 5.010935 4.956874 0.000000 35 H 2.827828 7.117925 4.767558 3.481680 0.000000 36 H 7.850472 8.752131 8.548473 5.225037 5.204719 37 H 9.138194 8.390041 9.276074 5.635949 6.812177 38 H 11.034986 9.136683 10.903869 7.023959 8.937856 39 H 9.436928 7.387708 9.486212 5.014837 8.080046 40 H 7.120723 6.462495 7.565154 2.749219 5.625406 41 H 3.368720 5.271237 4.214023 3.169898 4.517950 42 H 3.389579 7.971633 4.819699 6.930953 6.058431 43 H 2.135614 7.990924 4.090064 6.554933 4.571293 44 H 2.801582 5.152883 2.682308 3.639497 2.558169 45 H 4.102485 4.595382 3.789282 2.551643 3.024912 46 H 4.248675 7.404602 6.234502 2.648995 3.062104 47 H 4.429475 8.587538 6.819829 3.882071 2.514795 48 H 3.068132 7.874970 5.719591 3.746139 2.474899 36 37 38 39 40 36 H 0.000000 37 H 2.309416 0.000000 38 H 4.710137 2.457796 0.000000 39 H 6.299360 4.958301 4.303958 0.000000 40 H 4.760824 4.299081 4.957655 2.473283 0.000000 41 H 8.207204 8.805602 10.090213 7.331041 5.429030 42 H 11.087908 12.241362 13.917921 11.572251 9.486705 43 H 9.721355 11.161895 13.131956 11.540602 9.230803 44 H 6.029300 7.099551 9.052861 8.293931 6.100720 45 H 4.831734 5.521065 7.335770 6.663166 4.590512 46 H 5.802742 6.870957 8.448422 6.374519 4.037818 47 H 5.365413 6.956946 8.857541 7.540937 5.153299 48 H 6.697277 8.105376 9.918689 8.084644 5.698893 41 42 43 44 45 41 H 0.000000 42 H 4.290212 0.000000 43 H 4.952989 2.522752 0.000000 44 H 4.473932 5.980510 4.523764 0.000000 45 H 4.562710 7.192557 6.079948 1.772984 0.000000 46 H 3.489348 6.396489 6.060573 4.761290 4.402704 47 H 4.891403 6.875425 5.989149 4.906654 4.823009 48 H 3.550347 5.134176 4.549187 4.413157 4.736608 46 47 48 46 H 0.000000 47 H 1.775681 0.000000 48 H 1.774642 1.771400 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305434 0.0723922 0.0655861 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.6728229200 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= -0.017404 0.004647 -0.004520 Rot= 1.000000 -0.000129 -0.000148 0.000438 Ang= -0.06 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 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 4.00D-15 for 1118. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2058 78. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1118. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2071 700. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865458 A.U. after 9 cycles NFock= 9 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 -0.000068505 0.000131467 0.000090726 2 9 -0.000014847 -0.000017309 -0.000021441 3 9 0.000018300 -0.000007433 0.000004609 4 8 -0.000099773 -0.000200077 0.000275041 5 7 0.000203362 0.000164214 0.000074125 6 7 0.000016869 -0.000204279 0.000152515 7 7 -0.000018080 0.000104764 -0.000124311 8 7 0.000011462 0.000034770 -0.000127991 9 7 -0.000076969 -0.000135345 0.000087802 10 6 -0.000295895 -0.000054293 -0.000084292 11 6 0.000148390 0.000034226 -0.000035757 12 6 -0.000037221 -0.000051175 0.000040726 13 6 -0.000077711 0.000004624 0.000131849 14 6 -0.000090541 0.000073158 0.000003936 15 6 0.000077819 0.000067364 -0.000015679 16 6 0.000392255 -0.000153023 -0.000064379 17 6 -0.000058836 -0.000137515 0.000013101 18 6 -0.000043378 0.000144676 0.000006262 19 6 0.000160810 0.000253476 -0.000196348 20 6 -0.000082836 0.000032366 0.000056018 21 6 -0.000006805 0.000002722 0.000085028 22 6 -0.000080593 0.000016554 0.000024549 23 6 -0.000086324 -0.000100810 0.000079702 24 6 0.000040868 -0.000027959 -0.000071042 25 6 0.000137424 -0.000048273 -0.000017656 26 6 0.000059125 -0.000033194 0.000068874 27 6 -0.000028405 -0.000021261 -0.000004624 28 6 0.000021208 -0.000032502 0.000012935 29 6 -0.000051827 0.000052267 0.000012999 30 6 0.000025902 0.000003645 -0.000043007 31 6 -0.000018149 -0.000111358 0.000034692 32 1 -0.000027266 -0.000007453 -0.000005147 33 1 0.000032680 0.000037136 0.000033236 34 1 -0.000106317 0.000244146 -0.000422736 35 1 -0.000014415 -0.000035183 -0.000041068 36 1 0.000007084 -0.000006894 0.000021350 37 1 0.000008532 -0.000009485 0.000010812 38 1 -0.000030353 0.000007938 0.000004358 39 1 0.000007404 -0.000008748 -0.000024106 40 1 0.000002074 0.000013814 -0.000002062 41 1 0.000020233 -0.000009032 -0.000008073 42 1 -0.000001584 0.000001377 -0.000006115 43 1 -0.000001107 -0.000001105 0.000009988 44 1 0.000008127 -0.000024343 0.000042495 45 1 0.000007647 -0.000017588 -0.000041395 46 1 -0.000006931 -0.000007151 0.000014077 47 1 0.000012453 0.000030477 0.000008513 48 1 0.000004640 0.000007609 -0.000043087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000422736 RMS 0.000094479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000461021 RMS 0.000071066 Search for a local minimum. Step number 12 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 DE= -2.58D-06 DEPred=-7.66D-06 R= 3.36D-01 Trust test= 3.36D-01 RLast= 3.22D-02 DXMaxT set to 1.06D-01 ITU= 0 0 0 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00255 0.00298 0.00340 0.00745 0.00891 Eigenvalues --- 0.00937 0.01172 0.01288 0.01568 0.01632 Eigenvalues --- 0.01800 0.01824 0.02037 0.02066 0.02079 Eigenvalues --- 0.02139 0.02148 0.02151 0.02183 0.02183 Eigenvalues --- 0.02196 0.02206 0.02213 0.02219 0.02233 Eigenvalues --- 0.02237 0.02246 0.02253 0.02264 0.02268 Eigenvalues --- 0.02302 0.02414 0.02484 0.02521 0.02967 Eigenvalues --- 0.03156 0.04505 0.04552 0.04988 0.05372 Eigenvalues --- 0.05515 0.05621 0.05764 0.05900 0.05956 Eigenvalues --- 0.06938 0.08015 0.08424 0.09597 0.12726 Eigenvalues --- 0.15304 0.15685 0.15925 0.15992 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16005 0.16020 0.16130 0.16769 0.18196 Eigenvalues --- 0.18917 0.19499 0.20777 0.21924 0.22041 Eigenvalues --- 0.22355 0.22846 0.23249 0.23307 0.23643 Eigenvalues --- 0.23921 0.24383 0.24591 0.24933 0.24988 Eigenvalues --- 0.25004 0.25039 0.25162 0.25477 0.25866 Eigenvalues --- 0.27289 0.27510 0.29224 0.30135 0.30296 Eigenvalues --- 0.31148 0.32671 0.33589 0.34332 0.34454 Eigenvalues --- 0.34523 0.34585 0.34637 0.34789 0.35322 Eigenvalues --- 0.35418 0.35436 0.35452 0.35480 0.35494 Eigenvalues --- 0.35662 0.35822 0.35865 0.35951 0.36109 Eigenvalues --- 0.38700 0.39104 0.40920 0.41716 0.42442 Eigenvalues --- 0.42949 0.43165 0.45483 0.45829 0.46306 Eigenvalues --- 0.46768 0.46860 0.47013 0.47510 0.47721 Eigenvalues --- 0.47947 0.48111 0.49096 0.50646 0.52311 Eigenvalues --- 0.53161 0.54335 0.55326 0.57888 0.59537 Eigenvalues --- 0.63516 0.64183 1.26223 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-6.82083886D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.64917 1.35118 -1.38639 -0.16262 0.14849 RFO-DIIS coefs: 0.63789 -0.09305 -0.09679 -0.03574 -0.01214 Iteration 1 RMS(Cart)= 0.00493022 RMS(Int)= 0.00000498 Iteration 2 RMS(Cart)= 0.00000895 RMS(Int)= 0.00000029 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27837 0.00014 0.00003 0.00034 0.00037 3.27874 R2 3.23776 0.00000 0.00004 -0.00002 0.00003 3.23779 R3 2.55711 -0.00000 0.00000 -0.00002 -0.00002 2.55709 R4 2.53663 0.00001 -0.00003 0.00003 0.00001 2.53663 R5 2.64936 -0.00022 0.00022 -0.00048 -0.00026 2.64910 R6 1.84661 -0.00046 0.00005 -0.00055 -0.00049 1.84612 R7 2.54815 -0.00008 -0.00012 0.00014 0.00002 2.54817 R8 2.54147 0.00011 0.00009 -0.00003 0.00006 2.54153 R9 2.72903 0.00009 -0.00005 0.00014 0.00009 2.72913 R10 2.49597 -0.00006 -0.00003 -0.00003 -0.00006 2.49591 R11 2.56461 0.00006 -0.00000 0.00004 0.00003 2.56464 R12 2.49633 -0.00017 -0.00019 0.00010 -0.00009 2.49623 R13 2.46462 -0.00009 -0.00010 -0.00004 -0.00015 2.46448 R14 2.60283 0.00008 -0.00010 0.00024 0.00014 2.60298 R15 2.19643 0.00006 -0.00001 0.00002 0.00001 2.19645 R16 2.04437 -0.00003 -0.00006 0.00003 -0.00002 2.04434 R17 2.04319 -0.00003 -0.00000 -0.00003 -0.00003 2.04315 R18 2.93369 0.00001 -0.00009 0.00009 -0.00001 2.93368 R19 2.06233 -0.00003 0.00002 -0.00003 -0.00001 2.06232 R20 2.06265 -0.00004 0.00005 -0.00011 -0.00007 2.06258 R21 2.95579 -0.00028 -0.00026 -0.00018 -0.00044 2.95535 R22 2.87950 -0.00011 -0.00002 -0.00023 -0.00025 2.87925 R23 2.89692 -0.00006 0.00005 -0.00014 -0.00009 2.89683 R24 2.84062 -0.00004 -0.00037 0.00046 0.00009 2.84071 R25 2.06670 -0.00000 0.00006 -0.00007 -0.00001 2.06669 R26 2.06445 0.00000 -0.00001 0.00001 -0.00000 2.06445 R27 2.06547 -0.00003 0.00005 -0.00008 -0.00003 2.06544 R28 2.06491 0.00004 -0.00005 0.00012 0.00008 2.06499 R29 2.59094 0.00000 0.00005 -0.00009 -0.00004 2.59090 R30 2.04199 0.00002 -0.00004 0.00006 0.00003 2.04202 R31 2.77567 0.00002 0.00002 -0.00000 0.00001 2.77569 R32 2.70049 -0.00006 0.00007 -0.00013 -0.00006 2.70044 R33 2.64972 0.00006 -0.00010 0.00016 0.00006 2.64978 R34 2.64837 0.00013 -0.00013 0.00029 0.00015 2.64852 R35 2.61661 -0.00005 0.00008 -0.00015 -0.00006 2.61655 R36 2.05056 -0.00001 0.00001 -0.00001 0.00000 2.05056 R37 2.64900 0.00010 -0.00013 0.00024 0.00011 2.64911 R38 2.04965 0.00001 -0.00002 0.00004 0.00002 2.04967 R39 2.64714 0.00005 -0.00007 0.00014 0.00007 2.64721 R40 2.61862 -0.00006 0.00007 -0.00016 -0.00008 2.61854 R41 2.04985 0.00002 -0.00004 0.00007 0.00003 2.04988 R42 2.04893 0.00000 0.00000 0.00001 0.00001 2.04894 R43 2.63620 0.00001 -0.00002 0.00003 0.00001 2.63621 R44 2.63812 -0.00004 0.00001 -0.00007 -0.00006 2.63806 R45 2.61938 -0.00001 -0.00005 0.00004 -0.00000 2.61938 R46 2.04624 0.00002 -0.00001 0.00003 0.00002 2.04626 R47 2.61863 0.00005 -0.00002 0.00008 0.00006 2.61869 R48 2.62827 -0.00003 0.00000 -0.00003 -0.00003 2.62824 R49 2.04871 0.00001 -0.00001 0.00001 0.00000 2.04872 R50 2.61708 0.00002 0.00002 0.00001 0.00003 2.61711 R51 2.04928 -0.00000 0.00000 -0.00000 -0.00000 2.04928 A1 1.56469 0.00001 -0.00032 0.00040 0.00008 1.56476 A2 1.85839 -0.00034 0.00091 -0.00213 -0.00123 1.85717 A3 1.91368 0.00012 0.00026 -0.00009 0.00016 1.91384 A4 2.11119 -0.00021 -0.00040 -0.00015 -0.00055 2.11064 A5 2.25776 0.00010 0.00013 0.00022 0.00035 2.25810 A6 1.78798 -0.00021 -0.00056 0.00025 -0.00031 1.78768 A7 1.78487 -0.00013 -0.00043 0.00025 -0.00018 1.78470 A8 1.96019 -0.00004 -0.00011 0.00013 0.00001 1.96020 A9 2.00998 0.00022 0.00063 -0.00031 0.00032 2.01030 A10 2.12170 -0.00012 -0.00031 0.00014 -0.00017 2.12153 A11 2.15148 -0.00010 -0.00032 0.00017 -0.00015 2.15133 A12 1.92826 0.00000 0.00010 -0.00010 -0.00000 1.92825 A13 2.14569 0.00004 0.00009 0.00004 0.00013 2.14582 A14 2.20920 -0.00004 -0.00019 0.00006 -0.00013 2.20907 A15 1.96610 0.00004 0.00018 -0.00016 0.00003 1.96613 A16 1.89949 0.00002 0.00013 0.00036 0.00049 1.89999 A17 1.85847 -0.00003 -0.00037 -0.00004 -0.00042 1.85806 A18 1.92849 0.00002 0.00011 0.00019 0.00030 1.92879 A19 1.91294 -0.00006 -0.00018 -0.00019 -0.00037 1.91257 A20 1.89595 0.00000 0.00012 -0.00018 -0.00006 1.89589 A21 1.91763 0.00000 -0.00036 0.00044 0.00008 1.91771 A22 1.92747 -0.00008 -0.00021 -0.00043 -0.00065 1.92683 A23 1.87200 -0.00002 0.00047 -0.00090 -0.00043 1.87157 A24 1.90791 -0.00000 -0.00017 0.00032 0.00015 1.90806 A25 1.91291 0.00013 0.00028 0.00042 0.00070 1.91361 A26 1.92569 -0.00002 0.00000 0.00015 0.00015 1.92584 A27 1.94618 -0.00004 0.00019 -0.00061 -0.00042 1.94576 A28 1.92839 -0.00022 -0.00096 0.00049 -0.00047 1.92792 A29 1.88394 0.00011 0.00034 0.00004 0.00038 1.88432 A30 1.91038 0.00016 -0.00008 0.00028 0.00021 1.91059 A31 1.90359 -0.00006 0.00031 -0.00034 -0.00003 1.90355 A32 1.89020 0.00005 0.00023 0.00014 0.00037 1.89057 A33 1.92317 -0.00000 0.00008 -0.00016 -0.00007 1.92309 A34 1.92698 -0.00004 0.00007 -0.00019 -0.00012 1.92686 A35 1.93056 0.00002 -0.00010 0.00023 0.00013 1.93068 A36 1.89685 0.00001 -0.00001 0.00001 0.00000 1.89685 A37 1.89559 0.00000 -0.00003 0.00007 0.00004 1.89564 A38 1.88983 0.00001 -0.00001 0.00003 0.00002 1.88985 A39 1.98242 0.00001 0.00032 -0.00043 -0.00012 1.98230 A40 2.14325 -0.00003 0.00000 -0.00033 -0.00033 2.14292 A41 2.15717 0.00002 -0.00029 0.00079 0.00050 2.15767 A42 1.92757 -0.00005 0.00025 -0.00038 -0.00014 1.92743 A43 2.10658 0.00004 -0.00008 0.00031 0.00023 2.10680 A44 2.24874 0.00001 -0.00016 0.00011 -0.00004 2.24869 A45 1.98984 0.00007 -0.00013 0.00028 0.00015 1.98999 A46 2.08840 -0.00003 0.00004 -0.00009 -0.00006 2.08834 A47 2.20486 -0.00004 0.00009 -0.00020 -0.00010 2.20475 A48 2.11500 0.00003 0.00005 0.00001 0.00006 2.11506 A49 2.09315 -0.00006 0.00004 -0.00016 -0.00013 2.09302 A50 2.07504 0.00003 -0.00009 0.00016 0.00007 2.07511 A51 2.10857 -0.00003 0.00005 -0.00011 -0.00006 2.10852 A52 2.09818 0.00003 -0.00010 0.00018 0.00008 2.09826 A53 2.07628 -0.00000 0.00005 -0.00007 -0.00003 2.07626 A54 2.09034 -0.00002 0.00006 -0.00010 -0.00003 2.09031 A55 2.10005 -0.00002 0.00007 -0.00015 -0.00008 2.09998 A56 2.09275 0.00004 -0.00013 0.00024 0.00011 2.09286 A57 2.09378 0.00002 0.00009 -0.00008 0.00000 2.09378 A58 2.09578 -0.00008 0.00005 -0.00017 -0.00012 2.09567 A59 2.09362 0.00006 -0.00014 0.00025 0.00011 2.09373 A60 2.09039 -0.00005 0.00009 -0.00018 -0.00009 2.09030 A61 2.09283 0.00004 -0.00013 0.00022 0.00010 2.09292 A62 2.09997 0.00001 0.00004 -0.00005 -0.00001 2.09996 A63 2.10837 0.00000 0.00002 -0.00003 -0.00001 2.10836 A64 2.08269 -0.00001 -0.00012 0.00010 -0.00002 2.08267 A65 2.09210 0.00000 0.00010 -0.00007 0.00002 2.09213 A66 2.09965 -0.00001 -0.00001 0.00002 0.00001 2.09966 A67 2.14061 -0.00000 -0.00001 -0.00002 -0.00003 2.14058 A68 2.04280 0.00001 0.00003 0.00001 0.00004 2.04283 A69 2.09462 0.00000 -0.00002 0.00000 -0.00002 2.09460 A70 2.08633 0.00002 0.00005 0.00001 0.00007 2.08640 A71 2.10224 -0.00002 -0.00003 -0.00002 -0.00005 2.10219 A72 2.07039 -0.00001 -0.00001 -0.00002 -0.00003 2.07036 A73 2.07619 0.00002 -0.00002 0.00005 0.00003 2.07622 A74 2.13661 -0.00001 0.00003 -0.00003 -0.00000 2.13660 A75 2.06271 -0.00000 -0.00001 -0.00001 -0.00002 2.06269 A76 2.10028 0.00000 -0.00001 0.00001 0.00001 2.10029 A77 2.12020 0.00000 0.00001 -0.00000 0.00001 2.12021 A78 2.08245 0.00001 -0.00000 0.00002 0.00002 2.08247 A79 2.11972 0.00001 0.00001 0.00004 0.00004 2.11976 A80 2.08102 -0.00001 -0.00001 -0.00006 -0.00006 2.08095 A81 2.08303 0.00002 0.00002 0.00002 0.00003 2.08306 A82 2.05297 -0.00002 0.00001 -0.00003 -0.00001 2.05295 A83 2.14719 0.00000 -0.00003 0.00001 -0.00002 2.14717 A84 3.14322 -0.00020 -0.00219 -0.00001 -0.00220 3.14102 A85 3.13866 0.00025 0.00324 0.00143 0.00467 3.14333 D1 0.00177 -0.00006 -0.00098 -0.00099 -0.00197 -0.00020 D2 3.11627 0.00000 0.00004 -0.00009 -0.00005 3.11622 D3 0.00539 0.00007 0.00060 0.00174 0.00234 0.00773 D4 -3.11210 0.00001 0.00033 0.00018 0.00052 -3.11158 D5 1.26657 -0.00003 -0.00141 0.00139 -0.00002 1.26655 D6 -0.83942 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-0.00022 -0.00006 -0.00027 3.11977 D43 -1.03438 0.00006 -0.00085 0.00023 -0.00063 -1.03501 D44 1.02948 0.00006 -0.00093 0.00070 -0.00022 1.02925 D45 1.01523 -0.00011 -0.00046 -0.00087 -0.00133 1.01390 D46 -3.13920 -0.00008 -0.00110 -0.00058 -0.00168 -3.14088 D47 -1.07534 -0.00008 -0.00117 -0.00011 -0.00128 -1.07662 D48 -0.01178 -0.00008 -0.00186 -0.00003 -0.00190 -0.01368 D49 -3.13603 -0.00012 -0.00173 -0.00105 -0.00277 -3.13881 D50 2.06935 -0.00002 -0.00187 0.00021 -0.00166 2.06769 D51 -1.05490 -0.00006 -0.00174 -0.00081 -0.00254 -1.05744 D52 -2.11201 0.00004 -0.00189 0.00096 -0.00094 -2.11295 D53 1.04693 0.00001 -0.00176 -0.00005 -0.00182 1.04511 D54 1.00469 -0.00007 -0.00077 0.00131 0.00055 1.00523 D55 3.10017 -0.00009 -0.00069 0.00111 0.00042 3.10059 D56 -1.09152 -0.00009 -0.00072 0.00117 0.00046 -1.09107 D57 -1.13444 0.00012 0.00038 0.00091 0.00129 -1.13315 D58 0.96104 0.00011 0.00046 0.00071 0.00116 0.96220 D59 3.05254 0.00011 0.00043 0.00077 0.00120 3.05373 D60 3.08361 -0.00000 -0.00003 0.00077 0.00074 3.08435 D61 -1.10410 -0.00002 0.00005 0.00057 0.00061 -1.10348 D62 0.98740 -0.00002 0.00002 0.00063 0.00065 0.98805 D63 2.36752 0.00001 0.00156 -0.00150 0.00006 2.36758 D64 -0.80388 0.00007 0.00269 -0.00054 0.00216 -0.80172 D65 -1.76597 -0.00007 0.00111 -0.00175 -0.00064 -1.76661 D66 1.34581 -0.00001 0.00224 -0.00078 0.00145 1.34727 D67 0.30748 -0.00002 0.00157 -0.00192 -0.00035 0.30714 D68 -2.86392 0.00004 0.00270 -0.00095 0.00175 -2.86217 D69 -0.01132 -0.00007 -0.00014 -0.00217 -0.00231 -0.01363 D70 -3.13828 -0.00005 -0.00036 -0.00097 -0.00133 -3.13961 D71 3.10366 -0.00001 0.00016 -0.00045 -0.00030 3.10336 D72 -0.02330 0.00002 -0.00006 0.00075 0.00068 -0.02262 D73 2.86902 0.00003 -0.00045 0.00132 0.00087 2.86989 D74 -0.27397 0.00003 -0.00038 0.00119 0.00081 -0.27316 D75 -0.28795 0.00000 -0.00022 0.00006 -0.00016 -0.28811 D76 2.85224 0.00000 -0.00015 -0.00007 -0.00022 2.85202 D77 3.12985 -0.00000 0.00002 -0.00016 -0.00014 3.12971 D78 -0.03077 0.00000 -0.00007 -0.00000 -0.00008 -0.03085 D79 -0.01036 -0.00000 -0.00006 -0.00003 -0.00008 -0.01044 D80 3.11220 0.00000 -0.00015 0.00013 -0.00002 3.11219 D81 -3.13301 0.00000 0.00001 0.00014 0.00015 -3.13286 D82 0.00025 0.00001 0.00009 0.00012 0.00021 0.00046 D83 0.00722 0.00000 0.00008 0.00001 0.00009 0.00730 D84 3.14047 0.00001 0.00016 -0.00001 0.00015 3.14062 D85 0.00627 0.00000 0.00005 0.00002 0.00007 0.00634 D86 3.13840 0.00000 -0.00008 0.00010 0.00003 3.13842 D87 -3.11653 0.00000 0.00014 -0.00013 0.00001 -3.11652 D88 0.01560 -0.00000 0.00001 -0.00005 -0.00004 0.01556 D89 3.13931 -0.00001 -0.00020 0.00009 -0.00011 3.13919 D90 0.00108 -0.00001 -0.00005 -0.00001 -0.00006 0.00101 D91 0.00714 -0.00001 -0.00008 0.00001 -0.00007 0.00707 D92 -3.13109 -0.00000 0.00007 -0.00009 -0.00002 -3.13111 D93 3.14079 0.00001 0.00023 -0.00011 0.00012 3.14091 D94 0.00272 0.00001 0.00008 -0.00001 0.00007 0.00279 D95 -0.00417 0.00001 0.00008 -0.00001 0.00007 -0.00410 D96 3.14094 0.00000 -0.00007 0.00009 0.00002 3.14096 D97 -0.00004 -0.00001 -0.00009 0.00001 -0.00008 -0.00013 D98 -3.13325 -0.00001 -0.00017 0.00002 -0.00015 -3.13340 D99 3.13802 -0.00000 0.00006 -0.00009 -0.00003 3.13798 D100 0.00481 -0.00000 -0.00002 -0.00008 -0.00010 0.00471 D101 -3.12568 -0.00001 0.00015 -0.00041 -0.00026 -3.12594 D102 0.01491 -0.00002 -0.00002 -0.00042 -0.00043 0.01448 D103 -0.00048 0.00003 0.00002 0.00055 0.00057 0.00009 D104 3.14011 0.00002 -0.00014 0.00054 0.00040 3.14051 D105 -0.01327 -0.00000 -0.00044 0.00089 0.00045 -0.01282 D106 3.12564 0.00001 -0.00005 0.00024 0.00019 3.12583 D107 -3.13805 -0.00004 -0.00031 -0.00009 -0.00040 -3.13845 D108 0.00086 -0.00003 0.00008 -0.00074 -0.00066 0.00020 D109 3.14130 -0.00001 0.00001 -0.00023 -0.00021 3.14108 D110 -0.00018 -0.00001 -0.00013 0.00003 -0.00010 -0.00028 D111 0.00072 -0.00000 0.00018 -0.00022 -0.00004 0.00068 D112 -3.14076 0.00000 0.00003 0.00004 0.00007 -3.14069 D113 -3.14098 -0.00001 -0.00001 -0.00019 -0.00020 -3.14119 D114 0.00009 0.00000 -0.00008 0.00016 0.00008 0.00017 D115 0.00049 -0.00001 0.00014 -0.00045 -0.00032 0.00018 D116 3.14157 0.00000 0.00007 -0.00011 -0.00004 3.14153 D117 -0.00013 0.00001 -0.00003 0.00027 0.00024 0.00011 D118 -3.14102 0.00002 0.00001 0.00026 0.00026 -3.14076 D119 -3.14120 -0.00000 0.00004 -0.00008 -0.00004 -3.14124 D120 0.00109 0.00000 0.00008 -0.00010 -0.00002 0.00108 D121 3.13839 0.00002 0.00031 -0.00031 0.00000 3.13839 D122 -0.00056 0.00001 -0.00008 0.00033 0.00026 -0.00030 D123 -0.00388 0.00001 0.00027 -0.00029 -0.00002 -0.00391 D124 3.14035 0.00001 -0.00012 0.00035 0.00023 3.14058 Item Value Threshold Converged? Maximum Force 0.000461 0.000002 NO RMS Force 0.000071 0.000001 NO Maximum Displacement 0.025972 0.000006 NO RMS Displacement 0.004930 0.000004 NO Predicted change in Energy=-3.338664D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.966379 7.967422 6.689967 2 9 0 -2.000965 10.813957 2.801447 3 9 0 2.379802 9.369860 -0.041990 4 8 0 1.080927 8.426644 4.471845 5 7 0 1.114671 11.197866 5.093914 6 7 0 2.116506 10.925410 5.954359 7 7 0 2.705408 12.606011 4.561352 8 7 0 -0.488601 7.382657 6.490091 9 7 0 3.765487 4.220755 11.975789 10 6 0 3.043845 11.794638 5.595271 11 6 0 1.483162 12.196812 4.272251 12 6 0 -0.109981 10.432684 5.114201 13 6 0 -0.056086 9.193275 4.180917 14 6 0 -1.352779 8.341204 4.376769 15 6 0 -1.365286 7.117564 3.453489 16 6 0 -1.475341 7.891715 5.805986 17 6 0 -2.185745 7.269597 8.046162 18 6 0 -0.864700 7.030799 7.767618 19 6 0 2.981567 4.700496 11.264256 20 6 0 0.123627 6.439562 8.679271 21 6 0 -0.114026 6.366420 10.059254 22 6 0 0.817013 5.794798 10.909889 23 6 0 2.016418 5.288680 10.389844 24 6 0 2.269292 5.363782 9.014064 25 6 0 1.328610 5.934699 8.171888 26 6 0 0.064909 9.648215 2.731829 27 6 0 1.181090 9.293944 1.973731 28 6 0 1.293831 9.726656 0.661723 29 6 0 0.328164 10.512306 0.053001 30 6 0 -0.790124 10.872937 0.797124 31 6 0 -0.900877 10.439948 2.107941 32 1 0 3.997135 11.847974 6.103925 33 1 0 0.837726 12.591041 3.499616 34 1 0 0.906616 7.988125 5.327239 35 1 0 -2.211963 8.975447 4.140969 36 1 0 -2.736549 7.057633 8.951348 37 1 0 -1.027534 6.775238 10.478580 38 1 0 0.626296 5.745035 11.976470 39 1 0 3.197898 4.972441 8.612535 40 1 0 1.519257 5.986825 7.105803 41 1 0 1.955701 8.681454 2.417992 42 1 0 0.450838 10.831939 -0.975655 43 1 0 -1.578281 11.485526 0.373403 44 1 0 -0.938673 11.085710 4.835203 45 1 0 -0.254452 10.107601 6.146071 46 1 0 -0.482214 6.500212 3.633846 47 1 0 -2.257834 6.513117 3.634078 48 1 0 -1.366765 7.426378 2.405289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914811 0.000000 3 F 8.710208 5.418641 0.000000 4 O 4.638063 4.241173 4.790766 0.000000 5 N 5.444090 3.887155 5.596398 2.840384 0.000000 6 N 5.926764 5.187181 6.200424 3.084494 1.348434 7 N 7.629985 5.334667 5.636439 4.484870 2.190192 8 N 2.553680 5.259958 7.405727 2.761638 4.367564 9 N 9.343203 12.684275 13.147640 9.011412 10.152198 10 C 7.208934 5.849555 6.172456 4.056910 2.080675 11 C 6.597841 4.026747 5.235293 3.796813 1.344919 12 C 4.088956 3.011647 5.823652 2.419727 1.444191 13 C 4.033342 2.883072 4.878286 1.401842 2.494518 14 C 2.845048 3.002714 5.875009 2.437061 3.842281 15 C 3.709521 3.806911 5.596150 2.955453 5.048767 16 C 1.735035 4.224102 7.158622 2.932676 4.259794 17 C 1.713364 6.332746 9.522265 4.978519 5.919444 18 C 2.540796 6.345568 8.774279 4.073814 5.332077 19 C 8.183825 11.568024 12.247297 7.977058 9.152827 20 C 3.979928 7.628764 9.472981 4.750511 6.039737 21 C 4.695872 8.718766 10.829356 6.073843 7.036133 22 C 6.069769 9.943832 11.626136 6.960221 7.944011 23 C 6.759661 10.210378 11.207642 6.763481 7.986145 24 C 6.292266 9.302478 9.903181 5.605808 7.123009 25 C 4.977447 7.983412 8.965106 4.467824 6.100871 26 C 5.261238 2.373107 3.623573 2.356307 3.013779 27 C 6.419038 3.622296 2.346445 2.646284 3.655800 28 C 7.588413 4.076313 1.342329 4.031425 4.673422 29 C 7.834524 3.615217 2.350196 4.943968 5.147756 30 C 6.921250 2.342419 3.607185 4.794659 4.711287 31 C 5.601308 1.353155 4.065728 3.683610 3.681428 32 H 7.993288 6.924792 6.821223 4.782619 3.122717 33 H 6.784350 3.421057 5.029610 4.283291 2.135280 34 H 4.105794 4.776922 5.736558 0.976925 3.224929 35 H 2.843000 2.284504 6.223906 3.354667 4.112632 36 H 2.448343 7.243779 10.602055 6.042621 6.844942 37 H 4.419730 8.729100 11.358891 6.576748 7.289946 38 H 6.767084 10.806364 12.675075 7.982300 8.794399 39 H 7.117899 9.742701 9.742042 5.792961 7.448252 40 H 4.921038 7.363467 7.954647 3.616986 5.600566 41 H 6.556408 4.511077 2.589454 2.246881 3.768318 42 H 8.868178 4.503128 2.594284 5.988131 6.116718 43 H 7.362259 2.554421 4.507218 5.764146 5.442239 44 H 4.156376 2.310515 6.143568 3.358785 2.072614 45 H 3.497247 3.838718 6.765770 2.722477 2.042109 46 H 4.202815 4.648429 5.471544 2.618548 5.172021 47 H 3.457672 4.388221 6.571311 3.938371 5.954140 48 H 4.605427 3.469126 4.878838 3.355948 5.254555 6 7 8 9 10 6 N 0.000000 7 N 2.260905 0.000000 8 N 4.429977 6.419125 0.000000 9 N 9.161286 11.243228 7.628091 0.000000 10 C 1.320779 1.357149 5.722277 9.929526 0.000000 11 C 2.201607 1.320950 5.655330 11.321263 2.085152 12 C 2.430204 3.599362 3.367357 10.034377 3.468857 13 C 3.296293 4.406512 2.966090 10.004519 4.286847 14 C 4.604656 5.889952 2.476236 10.045887 5.721998 15 C 5.733841 6.922497 3.171720 10.360789 6.775153 16 C 4.703901 6.422800 1.304145 8.888683 5.974969 17 C 6.020796 8.033966 2.305307 7.755938 7.336994 18 C 5.229101 7.355869 1.377435 6.858841 6.533757 19 C 8.227569 10.368335 6.482955 1.162309 9.081196 20 C 5.614228 7.851621 2.461049 5.390109 6.834879 21 C 6.527620 8.781152 3.729875 4.829866 7.704858 22 C 7.250458 9.500662 4.874478 3.508170 8.318775 23 C 7.173303 9.380264 5.086053 2.591318 8.146841 24 C 6.349555 8.512739 4.248796 3.509548 7.324205 25 C 5.517736 7.709601 2.868323 4.831733 6.627207 26 C 4.028024 4.366686 4.423083 11.340300 4.656231 27 C 4.402509 4.470919 5.180579 11.509020 4.779004 28 C 5.488698 5.048796 6.530029 12.823109 5.628410 29 C 6.180199 5.510002 7.204023 13.912286 6.303655 30 C 5.920163 5.421412 6.684523 13.782877 6.210561 31 C 4.912760 4.869944 5.359127 12.562952 5.436680 32 H 2.100061 2.150048 6.341136 9.628444 1.081820 33 H 3.230383 2.148429 6.150557 12.266988 3.145313 34 H 3.238018 5.014690 1.914536 8.159009 4.373687 35 H 5.081967 6.126848 3.320442 10.941728 6.138921 36 H 6.891574 8.925888 3.349134 7.711783 8.192401 37 H 6.897645 9.107490 4.070314 5.633833 8.100446 38 H 8.082254 10.314052 5.833108 3.489692 9.119317 39 H 6.608567 8.655982 4.889190 3.492659 7.461233 40 H 5.106090 7.189911 2.521694 5.646354 6.191670 41 H 4.191312 4.534115 4.923767 10.701620 4.579419 42 H 7.127993 6.236093 8.277527 14.914240 7.129344 43 H 6.716566 6.094621 7.445456 14.695174 6.980510 44 H 3.257656 3.957984 4.080909 10.965614 4.115912 45 H 2.515355 4.184992 2.756538 9.208718 3.745429 46 H 5.632097 6.949963 2.989462 9.634672 6.656668 47 H 6.632262 7.913089 3.470317 10.541322 7.736185 48 H 6.080486 6.932518 4.178360 11.323008 6.979339 11 12 13 14 15 11 C 0.000000 12 C 2.521732 0.000000 13 C 3.376220 1.552436 0.000000 14 C 4.787400 2.542172 1.563904 0.000000 15 C 5.880713 3.914560 2.559636 1.532938 0.000000 16 C 5.444166 2.966361 2.519760 1.503237 2.479046 17 C 7.209767 4.786472 4.814157 3.912367 4.667860 18 C 6.664663 4.379845 4.265510 3.667865 4.343941 19 C 10.359928 8.957613 8.921104 8.915088 9.259883 20 C 7.376727 5.358109 5.277350 4.930268 5.475888 21 C 8.368625 6.402192 6.522983 6.142061 6.765058 22 C 9.245960 7.480596 7.588874 7.339880 7.880993 23 C 9.242921 7.669079 7.621805 7.538333 7.930559 24 C 8.354226 6.823756 6.590273 6.594614 6.870655 25 C 7.378693 5.625910 5.335124 5.232976 5.560534 26 C 3.298437 2.514294 1.523636 2.534550 2.995071 27 C 3.714980 3.581361 2.532274 3.619779 3.662014 28 C 4.378747 4.721623 3.806770 4.767137 4.655344 29 C 4.687606 5.080754 4.350539 5.121936 5.094641 30 C 4.358553 4.392445 3.848394 4.420420 4.635722 31 C 3.668031 3.108564 2.562245 3.123544 3.614473 32 H 3.129980 4.455446 5.212867 6.625864 7.626084 33 H 1.081189 2.857191 3.578811 4.860949 5.900368 34 H 4.377037 2.656074 1.921780 2.476474 3.070889 35 H 4.903914 2.736613 2.167222 1.093646 2.154349 36 H 8.130872 5.745740 5.873914 4.948651 5.666605 37 H 8.614847 6.557087 6.815510 6.307942 7.041532 38 H 10.085367 8.343075 8.551412 8.271171 8.859540 39 H 8.600577 7.279744 6.931312 7.070993 7.213873 40 H 6.825999 5.136786 4.617140 4.608614 4.789422 41 H 4.002413 3.821439 2.723445 3.859873 3.814048 42 H 5.519880 6.128643 5.434374 6.172944 6.059060 43 H 5.007932 5.073416 4.697729 5.095543 5.348962 44 H 2.723370 1.091334 2.188232 2.813175 4.223425 45 H 3.300803 1.091470 2.176504 2.730734 4.174240 46 H 6.059828 4.218335 2.780910 2.167734 1.092460 47 H 6.834230 4.708189 3.511407 2.170857 1.092982 48 H 5.862138 4.237403 2.827129 2.173439 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.431069 0.000000 18 C 2.227567 1.371047 0.000000 19 C 7.735672 6.607384 5.696540 0.000000 20 C 3.594609 2.534361 1.468831 4.227803 0.000000 21 C 4.719109 3.026596 2.501301 3.716185 1.402205 22 C 5.975096 4.403694 3.772232 2.451197 2.423254 23 C 6.322968 5.203369 4.267540 1.429010 2.798794 24 C 5.541162 4.941287 3.762244 2.451663 2.423482 25 C 4.158070 3.761443 2.485052 3.717293 1.401538 26 C 3.861101 6.242228 5.751018 10.285384 6.758030 27 C 4.869194 7.232426 6.547993 10.519285 7.364102 28 C 6.123624 8.524936 7.900673 11.854301 8.743881 29 C 6.573962 8.984739 8.547463 12.903873 9.541574 30 C 5.869064 8.214645 7.959609 12.723425 9.089445 31 C 4.527587 6.853064 6.607234 11.482717 7.761127 32 H 6.759345 7.934849 7.043471 8.873942 7.133540 33 H 5.723049 7.624319 7.213209 11.275921 8.073380 34 H 2.431504 4.179895 3.163776 7.096626 3.774551 35 H 2.118814 4.261590 4.330052 9.797407 5.699288 36 H 3.489934 1.080590 2.214894 6.603218 2.938817 37 H 4.824955 2.739069 2.727846 4.582001 2.162259 38 H 6.862942 5.067463 4.646579 2.673128 3.406840 39 H 6.183691 5.880588 4.632000 2.674393 3.407057 40 H 3.779649 4.031975 2.685356 4.591920 2.151408 41 H 4.886128 7.128901 6.268797 9.754836 6.898275 42 H 7.638438 10.051619 9.624142 13.921731 10.612146 43 H 6.514525 8.775780 8.661882 13.617619 9.866393 44 H 3.381129 5.140833 5.004680 9.872789 6.123074 45 H 2.552720 3.923584 3.531080 8.118154 4.473764 46 H 2.764195 4.791921 4.185198 8.570876 5.082031 47 H 2.688869 4.477047 4.392604 9.431678 5.579493 48 H 3.434104 5.702172 5.400289 10.238151 6.523644 21 22 23 24 25 21 C 0.000000 22 C 1.384618 0.000000 23 C 2.410312 1.401847 0.000000 24 C 2.788890 2.426735 1.400841 0.000000 25 C 2.414484 2.788899 2.410342 1.385672 0.000000 26 C 8.030775 9.071667 9.025471 7.917205 6.706816 27 C 8.696172 9.603723 9.357931 8.136132 7.051485 28 C 10.079029 10.986891 10.717001 9.473531 8.413247 29 C 10.840157 11.847611 11.704136 10.515509 9.373991 30 C 10.322444 11.429716 11.449056 10.355140 9.124822 31 C 8.968620 10.099647 10.180182 9.138488 7.876505 32 H 7.911618 8.357715 8.081873 7.314308 6.809135 33 H 9.092887 10.054924 10.108860 9.202815 8.147269 34 H 5.105252 5.998724 5.843683 4.726175 3.533647 35 H 6.799593 8.069046 8.397613 7.541407 6.166856 36 H 2.929651 4.249522 5.271542 5.285026 4.288830 37 H 1.085110 2.132990 3.388713 3.873768 3.402757 38 H 2.147071 1.084640 2.158259 3.408905 3.873508 39 H 3.873631 3.409211 2.157482 1.084750 2.148103 40 H 3.396260 3.873125 3.394039 2.142941 1.084251 41 H 8.248154 9.041113 8.664008 7.390092 6.406655 42 H 11.917598 12.914063 12.741795 11.532649 10.413020 43 H 11.052828 12.212263 12.314701 11.266792 10.003903 44 H 7.088190 8.244876 8.555241 7.777812 6.542702 45 H 5.415640 6.514774 6.810908 6.090853 4.901340 46 H 6.437338 7.424716 7.304415 6.148902 4.918609 47 H 6.774978 7.931463 8.087574 7.124612 5.812820 48 H 7.827902 8.930799 8.931339 7.819919 6.537876 26 27 28 29 30 26 C 0.000000 27 C 1.395020 0.000000 28 C 2.408681 1.386115 0.000000 29 C 2.827027 2.429216 1.385749 0.000000 30 C 2.444200 2.786271 2.382260 1.390806 0.000000 31 C 1.396002 2.380320 2.723431 2.395529 1.384914 32 H 5.627820 5.613526 6.436257 7.201322 7.213229 33 H 3.137988 3.649256 4.057878 4.057086 3.592386 34 H 3.193826 3.609227 4.993943 5.875686 5.632319 35 H 2.760876 4.038709 4.996004 5.052293 4.099194 36 H 7.296691 8.308798 9.596121 10.025359 9.210673 37 H 8.334242 9.140808 10.510485 11.157791 10.515613 38 H 10.050540 10.628139 12.013426 12.844644 12.380606 39 H 8.140097 8.174144 9.457455 10.592030 10.573591 40 H 5.886642 6.114700 7.454081 8.464083 8.307031 41 H 2.146675 1.082836 2.148255 3.405007 3.869026 42 H 3.910957 3.405521 2.147858 1.084134 2.164350 43 H 3.411446 3.870169 3.380204 2.164336 1.084434 44 H 2.738201 3.986457 4.924331 4.980274 4.046409 45 H 3.459779 4.486785 5.711424 6.134226 5.429909 46 H 3.320076 3.650686 4.732631 5.438388 5.221353 47 H 4.004751 4.723977 5.637025 5.958609 5.404675 48 H 2.663246 3.188356 3.925566 4.234264 3.846749 31 32 33 34 35 31 C 0.000000 32 H 6.476183 0.000000 33 H 3.096240 4.161303 0.000000 34 H 4.431969 5.005295 4.952958 0.000000 35 H 2.827881 7.117409 4.773307 3.479595 0.000000 36 H 7.851240 8.740577 8.550757 5.222321 5.205089 37 H 9.138586 8.373623 9.274088 5.634567 6.812424 38 H 11.034597 9.115657 10.898145 7.022983 8.937917 39 H 9.434158 7.362395 9.473934 5.013730 8.079948 40 H 7.118004 6.441794 7.555445 2.746601 5.625310 41 H 3.368749 5.270712 4.207689 3.169386 4.519348 42 H 3.389595 7.983044 4.824123 6.929754 6.059448 43 H 2.135587 8.003469 4.102738 6.553398 4.571280 44 H 2.802926 5.152950 2.684289 3.638986 2.560555 45 H 4.103025 4.594199 3.789993 2.551616 3.022260 46 H 4.245608 7.400298 6.233656 2.647700 3.062024 47 H 4.426108 8.584025 6.822150 3.880231 2.514381 48 H 3.063832 7.874125 5.721108 3.744545 2.475188 36 37 38 39 40 36 H 0.000000 37 H 2.309311 0.000000 38 H 4.709883 2.457671 0.000000 39 H 6.299244 4.958476 4.304195 0.000000 40 H 4.760730 4.299229 4.957745 2.473267 0.000000 41 H 8.206019 8.803774 10.087338 7.326131 5.424674 42 H 11.088292 12.240993 13.916354 11.567776 9.482964 43 H 9.722601 11.162650 13.131815 11.537568 9.227983 44 H 6.033276 7.101815 9.053708 8.291653 6.098825 45 H 4.830393 5.520230 7.334934 6.661234 4.587802 46 H 5.802463 6.871928 8.449761 6.376884 4.040289 47 H 5.366473 6.959135 8.860229 7.544782 5.157158 48 H 6.697998 8.106608 9.920016 8.086276 5.700550 41 42 43 44 45 41 H 0.000000 42 H 4.290225 0.000000 43 H 4.952998 2.522787 0.000000 44 H 4.472220 5.980067 4.525109 0.000000 45 H 4.562592 7.193127 6.080699 1.772915 0.000000 46 H 3.489921 6.393899 6.056832 4.762185 4.401864 47 H 4.892283 6.873046 5.984868 4.908309 4.821200 48 H 3.551642 5.131501 4.544225 4.413440 4.734939 46 47 48 46 H 0.000000 47 H 1.775667 0.000000 48 H 1.774703 1.771432 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304856 0.0724628 0.0656162 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9590610149 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= 0.001463 -0.000757 0.000860 Rot= 1.000000 0.000018 0.000001 -0.000044 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 3.66D-15 for 2206. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3122 1642. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2206. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3144 1519. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865772 A.U. after 8 cycles NFock= 8 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 -0.000087346 -0.000049703 -0.000014335 2 9 0.000013660 -0.000008311 0.000004576 3 9 0.000017220 -0.000007110 -0.000002773 4 8 -0.000017597 -0.000075928 0.000147087 5 7 0.000076369 0.000069754 -0.000012341 6 7 -0.000009352 -0.000059351 0.000079541 7 7 -0.000007962 0.000068461 -0.000040367 8 7 -0.000032638 -0.000030695 -0.000058323 9 7 0.000044920 0.000009221 0.000032577 10 6 -0.000105494 -0.000053337 -0.000047712 11 6 0.000054995 0.000003742 -0.000015776 12 6 -0.000009808 -0.000029445 0.000021741 13 6 -0.000005864 0.000018455 -0.000008509 14 6 -0.000086227 0.000035609 0.000007016 15 6 0.000033229 0.000010946 -0.000008366 16 6 0.000165614 0.000048992 0.000015890 17 6 0.000014861 0.000066687 0.000021468 18 6 -0.000022238 -0.000023157 -0.000020165 19 6 -0.000080722 -0.000026432 -0.000062780 20 6 -0.000038935 0.000002617 0.000017903 21 6 -0.000012080 -0.000003890 0.000025874 22 6 -0.000017224 0.000007180 0.000033268 23 6 0.000023669 0.000015843 0.000012774 24 6 0.000029261 -0.000003920 -0.000026889 25 6 0.000064365 -0.000024846 -0.000012971 26 6 -0.000013100 0.000021119 0.000024260 27 6 -0.000001991 0.000007439 -0.000010521 28 6 0.000009415 -0.000006176 0.000016398 29 6 -0.000039892 0.000014980 0.000007707 30 6 0.000010420 0.000005824 -0.000028532 31 6 0.000018304 -0.000021446 0.000026156 32 1 -0.000010210 -0.000004470 -0.000002310 33 1 0.000003752 0.000007050 0.000014030 34 1 0.000031916 0.000044686 -0.000119992 35 1 -0.000016253 -0.000043483 0.000001715 36 1 0.000010463 0.000012039 0.000009170 37 1 0.000006748 -0.000008740 0.000003762 38 1 -0.000010925 0.000005159 -0.000002094 39 1 0.000000707 -0.000000499 -0.000009077 40 1 -0.000004698 0.000003957 0.000004347 41 1 0.000006695 -0.000005122 -0.000010484 42 1 0.000000033 0.000002371 -0.000004658 43 1 0.000001439 0.000000577 0.000003846 44 1 0.000006797 -0.000010210 0.000007727 45 1 -0.000008604 0.000006458 -0.000015254 46 1 -0.000008025 -0.000007566 -0.000001309 47 1 0.000003270 0.000012750 0.000001630 48 1 -0.000000936 0.000001924 -0.000004922 ------------------------------------------------------------------- Cartesian Forces: Max 0.000165614 RMS 0.000036629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000130749 RMS 0.000021503 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= -3.14D-06 DEPred=-3.34D-06 R= 9.40D-01 TightC=F SS= 1.41D+00 RLast= 1.48D-02 DXNew= 1.7838D-01 4.4331D-02 Trust test= 9.40D-01 RLast= 1.48D-02 DXMaxT set to 1.06D-01 ITU= 1 0 0 0 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00256 0.00310 0.00333 0.00738 0.00892 Eigenvalues --- 0.00935 0.01165 0.01281 0.01564 0.01620 Eigenvalues --- 0.01801 0.01864 0.02043 0.02069 0.02079 Eigenvalues --- 0.02140 0.02148 0.02168 0.02183 0.02183 Eigenvalues --- 0.02189 0.02208 0.02213 0.02219 0.02236 Eigenvalues --- 0.02239 0.02248 0.02254 0.02265 0.02269 Eigenvalues --- 0.02356 0.02476 0.02494 0.02537 0.03044 Eigenvalues --- 0.03729 0.04509 0.04797 0.05006 0.05400 Eigenvalues --- 0.05588 0.05621 0.05846 0.05925 0.06288 Eigenvalues --- 0.06935 0.08161 0.08453 0.09600 0.12726 Eigenvalues --- 0.15397 0.15740 0.15954 0.15976 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16003 Eigenvalues --- 0.16005 0.16021 0.16128 0.16757 0.18199 Eigenvalues --- 0.18896 0.19545 0.21034 0.22007 0.22045 Eigenvalues --- 0.22406 0.22887 0.23216 0.23360 0.23648 Eigenvalues --- 0.23951 0.24153 0.24616 0.24955 0.24984 Eigenvalues --- 0.25005 0.25036 0.25144 0.25629 0.25878 Eigenvalues --- 0.27399 0.27524 0.29201 0.30084 0.30258 Eigenvalues --- 0.30992 0.32766 0.33557 0.34358 0.34454 Eigenvalues --- 0.34521 0.34588 0.34631 0.34795 0.35329 Eigenvalues --- 0.35418 0.35427 0.35453 0.35483 0.35493 Eigenvalues --- 0.35663 0.35820 0.35871 0.35942 0.36163 Eigenvalues --- 0.38995 0.39305 0.40958 0.41732 0.42448 Eigenvalues --- 0.42957 0.43095 0.45507 0.45787 0.46684 Eigenvalues --- 0.46738 0.46907 0.47013 0.47528 0.47751 Eigenvalues --- 0.47933 0.48134 0.48771 0.51014 0.52328 Eigenvalues --- 0.52777 0.54241 0.54612 0.57053 0.59531 Eigenvalues --- 0.63472 0.64001 1.26352 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-9.91007866D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.11850 -0.02380 0.54967 -0.44634 -0.15240 RFO-DIIS coefs: 0.01015 0.02960 -0.05534 -0.02070 -0.00934 Iteration 1 RMS(Cart)= 0.00147904 RMS(Int)= 0.00000080 Iteration 2 RMS(Cart)= 0.00000133 RMS(Int)= 0.00000013 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27874 0.00006 -0.00007 0.00022 0.00015 3.27889 R2 3.23779 0.00001 -0.00001 0.00001 0.00001 3.23779 R3 2.55709 -0.00001 0.00007 -0.00004 0.00003 2.55712 R4 2.53663 0.00002 -0.00010 0.00004 -0.00006 2.53657 R5 2.64910 0.00003 -0.00003 0.00002 -0.00002 2.64908 R6 1.84612 -0.00013 -0.00002 -0.00025 -0.00027 1.84585 R7 2.54817 -0.00004 -0.00004 -0.00006 -0.00009 2.54808 R8 2.54153 0.00003 0.00010 0.00005 0.00014 2.54167 R9 2.72913 0.00002 -0.00006 0.00009 0.00003 2.72916 R10 2.49591 -0.00002 0.00002 -0.00005 -0.00003 2.49588 R11 2.56464 0.00004 -0.00001 0.00008 0.00007 2.56471 R12 2.49623 -0.00006 -0.00006 -0.00008 -0.00014 2.49610 R13 2.46448 -0.00004 0.00003 -0.00005 -0.00002 2.46446 R14 2.60298 0.00002 -0.00007 0.00008 0.00002 2.60299 R15 2.19645 0.00005 -0.00001 0.00005 0.00004 2.19648 R16 2.04434 -0.00001 -0.00000 -0.00003 -0.00003 2.04431 R17 2.04315 -0.00001 0.00000 -0.00004 -0.00004 2.04312 R18 2.93368 -0.00001 0.00008 0.00001 0.00009 2.93377 R19 2.06232 -0.00001 0.00000 -0.00006 -0.00006 2.06227 R20 2.06258 -0.00002 0.00003 -0.00008 -0.00005 2.06252 R21 2.95535 0.00000 0.00014 0.00000 0.00015 2.95550 R22 2.87925 -0.00002 0.00019 -0.00011 0.00008 2.87934 R23 2.89683 -0.00001 0.00002 -0.00004 -0.00001 2.89682 R24 2.84071 -0.00003 -0.00008 0.00003 -0.00005 2.84065 R25 2.06669 -0.00001 -0.00001 -0.00007 -0.00007 2.06662 R26 2.06445 -0.00000 0.00000 -0.00000 0.00000 2.06445 R27 2.06544 -0.00001 -0.00001 -0.00005 -0.00006 2.06538 R28 2.06499 0.00000 -0.00001 0.00004 0.00003 2.06502 R29 2.59090 0.00000 0.00004 -0.00002 0.00002 2.59093 R30 2.04202 0.00000 -0.00000 0.00001 0.00001 2.04203 R31 2.77569 0.00003 -0.00000 0.00006 0.00006 2.77575 R32 2.70044 -0.00004 0.00000 -0.00013 -0.00013 2.70031 R33 2.64978 0.00003 0.00001 0.00011 0.00012 2.64990 R34 2.64852 0.00006 -0.00001 0.00021 0.00020 2.64872 R35 2.61655 -0.00001 -0.00002 -0.00005 -0.00007 2.61648 R36 2.05056 -0.00001 0.00000 -0.00003 -0.00002 2.05054 R37 2.64911 0.00004 0.00002 0.00014 0.00016 2.64927 R38 2.04967 0.00000 0.00001 0.00001 0.00002 2.04969 R39 2.64721 0.00003 -0.00001 0.00010 0.00009 2.64729 R40 2.61854 -0.00001 -0.00001 -0.00007 -0.00007 2.61847 R41 2.04988 0.00000 0.00001 0.00003 0.00004 2.04992 R42 2.04894 -0.00001 -0.00000 -0.00001 -0.00002 2.04892 R43 2.63621 0.00002 0.00000 0.00003 0.00003 2.63624 R44 2.63806 -0.00004 0.00002 -0.00009 -0.00007 2.63799 R45 2.61938 -0.00000 0.00004 0.00001 0.00004 2.61942 R46 2.04626 0.00000 -0.00001 0.00002 0.00001 2.04627 R47 2.61869 0.00003 0.00000 0.00008 0.00009 2.61877 R48 2.62824 -0.00002 -0.00001 -0.00005 -0.00006 2.62819 R49 2.04872 0.00001 0.00000 0.00002 0.00002 2.04874 R50 2.61711 0.00001 -0.00003 0.00003 0.00000 2.61711 R51 2.04928 -0.00000 0.00000 -0.00001 -0.00001 2.04928 A1 1.56476 -0.00002 -0.00003 0.00001 -0.00003 1.56474 A2 1.85717 0.00003 0.00059 -0.00034 0.00025 1.85742 A3 1.91384 0.00005 -0.00007 0.00023 0.00016 1.91400 A4 2.11064 -0.00008 0.00016 -0.00037 -0.00022 2.11043 A5 2.25810 0.00002 -0.00006 0.00013 0.00007 2.25817 A6 1.78768 -0.00009 0.00009 -0.00036 -0.00027 1.78740 A7 1.78470 -0.00006 0.00006 -0.00024 -0.00018 1.78452 A8 1.96020 -0.00001 -0.00009 -0.00002 -0.00011 1.96009 A9 2.01030 0.00009 -0.00008 0.00038 0.00030 2.01060 A10 2.12153 -0.00005 0.00003 -0.00023 -0.00020 2.12133 A11 2.15133 -0.00004 0.00005 -0.00015 -0.00010 2.15123 A12 1.92825 0.00000 -0.00000 0.00000 -0.00000 1.92825 A13 2.14582 0.00000 -0.00003 0.00001 -0.00002 2.14580 A14 2.20907 -0.00000 0.00004 -0.00001 0.00002 2.20909 A15 1.96613 -0.00002 0.00007 -0.00007 0.00000 1.96613 A16 1.89999 0.00001 -0.00004 0.00019 0.00015 1.90014 A17 1.85806 0.00001 0.00013 0.00001 0.00015 1.85821 A18 1.92879 0.00001 -0.00013 0.00010 -0.00003 1.92876 A19 1.91257 0.00000 0.00001 -0.00011 -0.00010 1.91247 A20 1.89589 -0.00001 -0.00004 -0.00013 -0.00017 1.89572 A21 1.91771 0.00001 -0.00001 0.00010 0.00009 1.91780 A22 1.92683 -0.00001 0.00007 -0.00017 -0.00010 1.92672 A23 1.87157 0.00001 0.00015 -0.00002 0.00013 1.87170 A24 1.90806 0.00000 -0.00002 0.00004 0.00003 1.90808 A25 1.91361 -0.00001 -0.00010 -0.00000 -0.00010 1.91351 A26 1.92584 0.00001 -0.00009 0.00005 -0.00004 1.92580 A27 1.94576 -0.00001 0.00005 -0.00028 -0.00024 1.94553 A28 1.92792 -0.00005 -0.00001 -0.00040 -0.00041 1.92751 A29 1.88432 0.00004 -0.00003 0.00049 0.00046 1.88478 A30 1.91059 0.00005 -0.00003 0.00027 0.00024 1.91083 A31 1.90355 -0.00002 0.00006 -0.00012 -0.00006 1.90349 A32 1.89057 0.00000 -0.00002 0.00005 0.00002 1.89059 A33 1.92309 0.00002 -0.00002 0.00007 0.00005 1.92314 A34 1.92686 -0.00002 0.00003 -0.00014 -0.00011 1.92675 A35 1.93068 0.00000 0.00000 0.00004 0.00004 1.93073 A36 1.89685 -0.00000 -0.00000 0.00000 -0.00000 1.89685 A37 1.89564 -0.00000 -0.00004 0.00006 0.00002 1.89566 A38 1.88985 0.00000 0.00003 -0.00002 0.00000 1.88986 A39 1.98230 0.00002 0.00009 -0.00003 0.00006 1.98236 A40 2.14292 -0.00004 0.00019 -0.00016 0.00003 2.14295 A41 2.15767 0.00002 -0.00027 0.00019 -0.00008 2.15759 A42 1.92743 0.00001 -0.00001 -0.00002 -0.00003 1.92740 A43 2.10680 0.00000 -0.00004 0.00007 0.00003 2.10683 A44 2.24869 -0.00001 0.00005 -0.00006 -0.00001 2.24868 A45 1.98999 0.00001 0.00005 0.00007 0.00012 1.99011 A46 2.08834 0.00000 -0.00006 0.00001 -0.00006 2.08828 A47 2.20475 -0.00001 0.00002 -0.00007 -0.00006 2.20470 A48 2.11506 0.00001 0.00002 -0.00001 0.00002 2.11507 A49 2.09302 -0.00001 -0.00002 -0.00006 -0.00008 2.09293 A50 2.07511 0.00000 -0.00000 0.00007 0.00006 2.07518 A51 2.10852 -0.00000 0.00000 -0.00005 -0.00004 2.10848 A52 2.09826 0.00001 -0.00001 0.00011 0.00010 2.09836 A53 2.07626 -0.00001 0.00000 -0.00006 -0.00005 2.07620 A54 2.09031 -0.00001 0.00001 -0.00008 -0.00007 2.09024 A55 2.09998 -0.00001 0.00003 -0.00010 -0.00007 2.09991 A56 2.09286 0.00002 -0.00004 0.00018 0.00014 2.09300 A57 2.09378 -0.00001 0.00001 -0.00007 -0.00007 2.09372 A58 2.09567 -0.00002 0.00003 -0.00012 -0.00009 2.09558 A59 2.09373 0.00003 -0.00003 0.00019 0.00015 2.09389 A60 2.09030 -0.00002 0.00003 -0.00014 -0.00011 2.09019 A61 2.09292 0.00002 -0.00004 0.00016 0.00013 2.09305 A62 2.09996 0.00000 0.00000 -0.00002 -0.00002 2.09994 A63 2.10836 0.00000 -0.00001 0.00001 -0.00000 2.10836 A64 2.08267 -0.00001 -0.00002 0.00001 -0.00000 2.08266 A65 2.09213 0.00000 0.00003 -0.00002 0.00000 2.09213 A66 2.09966 0.00004 -0.00001 0.00018 0.00016 2.09982 A67 2.14058 -0.00004 0.00005 -0.00016 -0.00010 2.14047 A68 2.04283 -0.00000 -0.00004 -0.00001 -0.00005 2.04278 A69 2.09460 -0.00000 0.00004 -0.00001 0.00003 2.09463 A70 2.08640 0.00001 -0.00008 0.00008 -0.00000 2.08639 A71 2.10219 -0.00001 0.00004 -0.00007 -0.00002 2.10216 A72 2.07036 -0.00001 0.00005 -0.00004 0.00001 2.07037 A73 2.07622 0.00001 -0.00000 0.00005 0.00005 2.07627 A74 2.13660 -0.00000 -0.00005 -0.00001 -0.00006 2.13654 A75 2.06269 -0.00000 0.00004 0.00001 0.00005 2.06274 A76 2.10029 0.00000 -0.00006 0.00001 -0.00006 2.10023 A77 2.12021 0.00000 0.00003 -0.00002 0.00001 2.12022 A78 2.08247 -0.00001 -0.00002 -0.00004 -0.00005 2.08242 A79 2.11976 0.00001 0.00002 0.00003 0.00004 2.11981 A80 2.08095 0.00000 -0.00000 0.00001 0.00001 2.08096 A81 2.08306 -0.00002 0.00003 -0.00011 -0.00008 2.08298 A82 2.05295 0.00001 -0.00005 0.00004 -0.00001 2.05294 A83 2.14717 0.00002 0.00003 0.00006 0.00009 2.14727 A84 3.14102 -0.00000 -0.00013 0.00002 -0.00011 3.14091 A85 3.14333 -0.00006 0.00100 -0.00204 -0.00104 3.14229 D1 -0.00020 0.00004 -0.00031 0.00159 0.00128 0.00108 D2 3.11622 0.00004 -0.00003 0.00150 0.00147 3.11769 D3 0.00773 -0.00004 0.00013 -0.00145 -0.00133 0.00640 D4 -3.11158 -0.00002 0.00024 -0.00084 -0.00060 -3.11218 D5 1.26655 0.00001 -0.00021 0.00050 0.00029 1.26684 D6 -0.83927 0.00001 -0.00023 0.00049 0.00027 -0.83900 D7 -2.93791 0.00000 -0.00025 0.00055 0.00030 -2.93761 D8 0.00283 -0.00001 -0.00010 -0.00009 -0.00020 0.00263 D9 3.11054 -0.00001 0.00064 -0.00041 0.00023 3.11077 D10 -0.00378 -0.00000 0.00024 -0.00012 0.00011 -0.00367 D11 -3.13579 0.00001 -0.00019 0.00034 0.00015 -3.13564 D12 -3.10777 0.00000 -0.00059 0.00024 -0.00036 -3.10813 D13 0.04341 0.00001 -0.00102 0.00070 -0.00032 0.04308 D14 -1.56897 0.00001 0.00085 0.00028 0.00113 -1.56785 D15 2.56848 0.00000 0.00099 0.00006 0.00106 2.56953 D16 0.52770 0.00000 0.00099 0.00012 0.00110 0.52880 D17 1.53133 0.00000 0.00176 -0.00010 0.00165 1.53299 D18 -0.61440 0.00000 0.00190 -0.00032 0.00158 -0.61282 D19 -2.65518 0.00000 0.00189 -0.00027 0.00163 -2.65355 D20 -0.00106 0.00001 -0.00006 0.00029 0.00023 -0.00084 D21 3.13318 0.00000 0.00011 -0.00003 0.00008 3.13327 D22 -0.00110 -0.00001 0.00020 -0.00036 -0.00017 -0.00126 D23 -3.13520 -0.00000 0.00002 -0.00004 -0.00002 -3.13522 D24 0.00287 0.00001 -0.00025 0.00028 0.00002 0.00290 D25 3.13445 -0.00000 0.00019 -0.00021 -0.00001 3.13444 D26 -0.00746 -0.00003 0.00040 -0.00125 -0.00085 -0.00830 D27 -3.12363 -0.00002 0.00011 -0.00116 -0.00104 -3.12467 D28 0.01376 -0.00000 -0.00030 0.00010 -0.00021 0.01355 D29 3.14088 0.00001 -0.00033 0.00051 0.00018 3.14106 D30 0.91960 0.00001 0.00022 -0.00042 -0.00020 0.91940 D31 3.03671 -0.00000 0.00029 -0.00054 -0.00025 3.03646 D32 -1.13316 0.00000 0.00010 -0.00045 -0.00035 -1.13351 D33 3.04915 0.00001 0.00013 -0.00015 -0.00002 3.04912 D34 -1.11693 -0.00000 0.00020 -0.00027 -0.00008 -1.11701 D35 0.99638 0.00000 0.00001 -0.00019 -0.00017 0.99621 D36 -1.14537 0.00000 0.00000 -0.00032 -0.00032 -1.14568 D37 0.97174 -0.00001 0.00007 -0.00044 -0.00037 0.97137 D38 3.08506 -0.00000 -0.00012 -0.00035 -0.00047 3.08459 D39 -1.05184 -0.00001 0.00023 0.00019 0.00042 -1.05142 D40 1.07656 0.00000 0.00021 0.00006 0.00027 1.07684 D41 3.14083 -0.00000 0.00016 0.00019 0.00034 3.14117 D42 3.11977 -0.00001 0.00021 0.00014 0.00036 3.12013 D43 -1.03501 0.00000 0.00019 0.00002 0.00021 -1.03480 D44 1.02925 -0.00000 0.00014 0.00014 0.00028 1.02953 D45 1.01390 -0.00000 0.00040 0.00008 0.00049 1.01439 D46 -3.14088 0.00001 0.00038 -0.00004 0.00034 -3.14054 D47 -1.07662 0.00001 0.00033 0.00009 0.00041 -1.07620 D48 -0.01368 -0.00000 -0.00034 0.00017 -0.00016 -0.01384 D49 -3.13881 -0.00000 -0.00040 -0.00022 -0.00063 -3.13943 D50 2.06769 0.00000 -0.00032 0.00028 -0.00004 2.06766 D51 -1.05744 0.00000 -0.00038 -0.00011 -0.00050 -1.05793 D52 -2.11295 0.00000 -0.00046 0.00036 -0.00009 -2.11304 D53 1.04511 0.00000 -0.00053 -0.00003 -0.00056 1.04455 D54 1.00523 -0.00002 -0.00024 0.00053 0.00030 1.00553 D55 3.10059 -0.00002 -0.00023 0.00049 0.00026 3.10085 D56 -1.09107 -0.00003 -0.00018 0.00039 0.00021 -1.09085 D57 -1.13315 0.00002 -0.00023 0.00105 0.00081 -1.13234 D58 0.96220 0.00002 -0.00023 0.00100 0.00077 0.96298 D59 3.05373 0.00002 -0.00018 0.00090 0.00073 3.05446 D60 3.08435 0.00001 -0.00022 0.00090 0.00068 3.08503 D61 -1.10348 0.00001 -0.00021 0.00085 0.00064 -1.10284 D62 0.98805 0.00000 -0.00016 0.00075 0.00060 0.98864 D63 2.36758 0.00001 -0.00166 -0.00023 -0.00189 2.36569 D64 -0.80172 -0.00000 -0.00135 -0.00033 -0.00168 -0.80340 D65 -1.76661 -0.00001 -0.00163 -0.00067 -0.00230 -1.76892 D66 1.34727 -0.00002 -0.00132 -0.00077 -0.00209 1.34517 D67 0.30714 -0.00001 -0.00160 -0.00063 -0.00223 0.30491 D68 -2.86217 -0.00002 -0.00129 -0.00073 -0.00202 -2.86418 D69 -0.01363 0.00004 0.00006 0.00109 0.00116 -0.01247 D70 -3.13961 0.00003 0.00009 0.00065 0.00074 -3.13887 D71 3.10336 0.00001 -0.00006 0.00042 0.00035 3.10372 D72 -0.02262 -0.00000 -0.00004 -0.00003 -0.00007 -0.02268 D73 2.86989 0.00000 0.00042 0.00057 0.00099 2.87089 D74 -0.27316 0.00001 0.00038 0.00069 0.00107 -0.27210 D75 -0.28811 0.00002 0.00040 0.00104 0.00144 -0.28667 D76 2.85202 0.00002 0.00035 0.00116 0.00151 2.85353 D77 3.12971 0.00000 -0.00006 0.00006 -0.00000 3.12970 D78 -0.03085 0.00000 -0.00003 0.00016 0.00013 -0.03072 D79 -0.01044 -0.00000 -0.00001 -0.00006 -0.00007 -0.01051 D80 3.11219 0.00000 0.00001 0.00005 0.00006 3.11224 D81 -3.13286 -0.00000 0.00005 -0.00007 -0.00002 -3.13288 D82 0.00046 0.00000 0.00006 -0.00004 0.00002 0.00048 D83 0.00730 0.00000 0.00001 0.00005 0.00005 0.00736 D84 3.14062 0.00000 0.00001 0.00008 0.00009 3.14071 D85 0.00634 -0.00000 0.00002 0.00000 0.00002 0.00636 D86 3.13842 0.00000 0.00002 0.00007 0.00010 3.13852 D87 -3.11652 -0.00000 -0.00000 -0.00010 -0.00011 -3.11663 D88 0.01556 -0.00000 -0.00000 -0.00003 -0.00003 0.01553 D89 3.13919 0.00000 -0.00001 0.00012 0.00011 3.13930 D90 0.00101 0.00000 -0.00002 0.00007 0.00005 0.00106 D91 0.00707 0.00000 -0.00002 0.00005 0.00004 0.00710 D92 -3.13111 0.00000 -0.00002 -0.00000 -0.00002 -3.13114 D93 3.14091 -0.00000 0.00000 -0.00013 -0.00013 3.14078 D94 0.00279 -0.00000 -0.00002 -0.00005 -0.00007 0.00272 D95 -0.00410 -0.00000 0.00001 -0.00008 -0.00007 -0.00417 D96 3.14096 -0.00000 -0.00001 0.00001 -0.00001 3.14095 D97 -0.00013 0.00000 -0.00000 0.00002 0.00002 -0.00011 D98 -3.13340 -0.00000 -0.00001 -0.00001 -0.00002 -3.13342 D99 3.13798 -0.00000 0.00002 -0.00006 -0.00004 3.13794 D100 0.00471 -0.00000 0.00001 -0.00009 -0.00008 0.00463 D101 -3.12594 -0.00000 -0.00005 -0.00018 -0.00024 -3.12617 D102 0.01448 0.00000 -0.00010 -0.00006 -0.00016 0.01432 D103 0.00009 0.00000 0.00001 0.00019 0.00020 0.00029 D104 3.14051 0.00000 -0.00004 0.00031 0.00027 3.14078 D105 -0.01282 0.00000 0.00006 0.00032 0.00038 -0.01244 D106 3.12583 0.00000 0.00004 0.00015 0.00019 3.12602 D107 -3.13845 -0.00000 -0.00001 -0.00006 -0.00007 -3.13852 D108 0.00020 0.00000 -0.00003 -0.00023 -0.00026 -0.00006 D109 3.14108 0.00000 0.00002 -0.00004 -0.00002 3.14106 D110 -0.00028 -0.00000 0.00001 -0.00005 -0.00005 -0.00033 D111 0.00068 -0.00000 0.00007 -0.00016 -0.00009 0.00058 D112 -3.14069 -0.00000 0.00006 -0.00018 -0.00012 -3.14081 D113 -3.14119 0.00000 -0.00002 -0.00007 -0.00009 -3.14128 D114 0.00017 -0.00000 -0.00002 0.00001 -0.00002 0.00015 D115 0.00018 0.00000 -0.00001 -0.00005 -0.00007 0.00011 D116 3.14153 0.00000 -0.00001 0.00002 0.00001 3.14154 D117 0.00011 -0.00000 -0.00000 0.00002 0.00002 0.00013 D118 -3.14076 -0.00000 0.00001 0.00003 0.00004 -3.14072 D119 -3.14124 -0.00000 -0.00000 -0.00005 -0.00006 -3.14130 D120 0.00108 -0.00000 0.00001 -0.00004 -0.00003 0.00105 D121 3.13839 0.00000 0.00001 -0.00004 -0.00003 3.13836 D122 -0.00030 0.00000 0.00002 0.00013 0.00015 -0.00015 D123 -0.00391 0.00000 -0.00001 -0.00005 -0.00006 -0.00397 D124 3.14058 0.00000 0.00001 0.00011 0.00012 3.14070 Item Value Threshold Converged? Maximum Force 0.000131 0.000002 NO RMS Force 0.000022 0.000001 NO Maximum Displacement 0.011343 0.000006 NO RMS Displacement 0.001479 0.000004 NO Predicted change in Energy=-4.907615D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965705 7.969672 6.690392 2 9 0 -2.001457 10.812434 2.801067 3 9 0 2.380316 9.370768 -0.041993 4 8 0 1.080982 8.426555 4.472039 5 7 0 1.114074 11.197789 5.094337 6 7 0 2.115819 10.924411 5.954516 7 7 0 2.704384 12.607049 4.563454 8 7 0 -0.488694 7.381573 6.489378 9 7 0 3.765170 4.219733 11.974954 10 6 0 3.042885 11.794260 5.596285 11 6 0 1.482289 12.197951 4.273907 12 6 0 -0.110530 10.432481 5.114032 13 6 0 -0.056054 9.193012 4.180786 14 6 0 -1.352648 8.340564 4.376269 15 6 0 -1.363991 7.116728 3.453246 16 6 0 -1.475155 7.891629 5.805636 17 6 0 -2.184717 7.273378 8.047175 18 6 0 -0.864393 7.031753 7.767591 19 6 0 2.981073 4.699152 11.263365 20 6 0 0.123754 6.439943 8.679122 21 6 0 -0.113395 6.367626 10.059298 22 6 0 0.817458 5.795470 10.909717 23 6 0 2.016191 5.287998 10.389214 24 6 0 2.268656 5.362311 9.013269 25 6 0 1.328134 5.933755 8.171335 26 6 0 0.065126 9.648084 2.731710 27 6 0 1.181535 9.294343 1.973666 28 6 0 1.294139 9.727022 0.661611 29 6 0 0.328003 10.512112 0.052809 30 6 0 -0.790548 10.872093 0.796796 31 6 0 -0.901103 10.439051 2.107614 32 1 0 3.996164 11.847087 6.104978 33 1 0 0.836691 12.593027 3.501865 34 1 0 0.906624 7.987744 5.327113 35 1 0 -2.212191 8.974084 4.140014 36 1 0 -2.734977 7.063635 8.953217 37 1 0 -1.026341 6.777369 10.478913 38 1 0 0.627079 5.746285 11.976393 39 1 0 3.196715 4.969937 8.611432 40 1 0 1.518348 5.985344 7.105154 41 1 0 1.956418 8.682224 2.417979 42 1 0 0.450570 10.831735 -0.975876 43 1 0 -1.579066 11.484170 0.373012 44 1 0 -0.939237 11.085294 4.834697 45 1 0 -0.255604 10.107324 6.145763 46 1 0 -0.480909 6.499639 3.634464 47 1 0 -2.256506 6.512132 3.633301 48 1 0 -1.364737 7.425279 2.404949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.913036 0.000000 3 F 8.710225 5.418609 0.000000 4 O 4.637403 4.240991 4.791272 0.000000 5 N 5.441757 3.887688 5.596718 2.840438 0.000000 6 N 5.924009 5.187364 6.200152 3.083490 1.348384 7 N 7.627518 5.335877 5.638145 4.485568 2.190191 8 N 2.553791 5.259553 7.405870 2.761435 4.367895 9 N 9.343089 12.683765 13.147547 9.010879 10.152067 10 C 7.206087 5.850010 6.172722 4.056406 2.080395 11 C 6.595634 4.028076 5.237023 3.797859 1.344995 12 C 4.086852 3.011607 5.823757 2.419834 1.444209 13 C 4.032462 2.882837 4.878458 1.401833 2.494575 14 C 2.845115 3.002059 5.875149 2.437031 3.842404 15 C 3.711080 3.806567 5.596180 2.954908 5.048667 16 C 1.735114 4.223213 7.158720 2.932314 4.259195 17 C 1.713367 6.330889 9.522249 4.977571 5.916273 18 C 2.540779 6.344512 8.774322 4.073158 5.330711 19 C 8.183676 11.567555 12.247286 7.976590 9.152862 20 C 3.979934 7.628023 9.473101 4.749995 6.038917 21 C 4.695929 8.717972 10.829291 6.073153 7.034771 22 C 6.069776 9.943160 11.626058 6.959579 7.943027 23 C 6.759582 10.209842 11.207661 6.762996 7.985936 24 C 6.292267 9.302106 9.903432 5.605616 7.123475 25 C 4.977469 7.982948 8.965427 4.467653 6.101130 26 C 5.260624 2.373034 3.623594 2.356447 3.013948 27 C 6.418867 3.622242 2.346444 2.646703 3.655987 28 C 7.588198 4.076315 1.342295 4.031874 4.673824 29 C 7.833902 3.615176 2.350244 4.944302 5.148307 30 C 6.920248 2.342427 3.607204 4.794862 4.711955 31 C 5.600202 1.353171 4.065679 3.683654 3.682001 32 H 7.990286 6.925157 6.821171 4.781717 3.122408 33 H 6.782355 3.422969 5.032362 4.284905 2.135321 34 H 4.105337 4.776685 5.736882 0.976784 3.225153 35 H 2.842719 2.284014 6.223959 3.354850 4.113348 36 H 2.448370 7.241581 10.602023 6.041527 6.840861 37 H 4.419910 8.728226 11.358719 6.575953 7.288014 38 H 6.767078 10.805632 12.674870 7.981554 8.793109 39 H 7.117881 9.742490 9.742463 5.793022 7.449395 40 H 4.921007 7.363084 7.955237 3.617194 5.601465 41 H 6.556564 4.511023 2.589449 2.247424 3.768355 42 H 8.867582 4.503122 2.594318 5.988497 6.117329 43 H 7.360961 2.554426 4.507261 5.764277 5.442970 44 H 4.154188 2.310501 6.143381 3.358824 2.072716 45 H 3.494398 3.838252 6.766012 2.722646 2.042212 46 H 4.204034 4.648313 5.472324 2.618022 5.171828 47 H 3.460230 4.387512 6.571126 3.937934 5.954058 48 H 4.607003 3.469170 4.878307 3.355139 5.254440 6 7 8 9 10 6 N 0.000000 7 N 2.261136 0.000000 8 N 4.429590 6.419543 0.000000 9 N 9.160717 11.242895 7.627853 0.000000 10 C 1.320764 1.357185 5.722016 9.928876 0.000000 11 C 2.201752 1.320877 5.656021 11.321203 2.084973 12 C 2.430029 3.599392 3.367881 10.034517 3.468579 13 C 3.295587 4.407051 2.966156 10.004215 4.286438 14 C 4.604063 5.890453 2.476148 10.045562 5.721640 15 C 5.732703 6.922995 3.170865 10.359555 6.774399 16 C 4.702662 6.422363 1.304135 8.888437 5.973864 17 C 6.016966 8.030422 2.305415 7.755859 7.333012 18 C 5.227016 7.354359 1.377444 6.858733 6.531682 19 C 8.227174 10.368231 6.482717 1.162329 9.080759 20 C 5.612687 7.850578 2.461044 5.389968 6.833295 21 C 6.525559 8.779213 3.730050 4.829746 7.702529 22 C 7.248848 9.499113 4.874541 3.508088 8.316884 23 C 7.172561 9.379851 5.085885 2.591271 8.146025 24 C 6.349511 8.513339 4.248579 3.509503 7.324287 25 C 5.517370 7.709975 2.868104 4.831618 6.626973 26 C 4.027510 4.367659 4.423105 11.339968 4.656063 27 C 4.401951 4.472146 5.180734 11.508805 4.778868 28 C 5.488509 5.050517 6.530121 12.822946 5.628729 29 C 6.180326 5.511975 7.203936 13.912070 6.304334 30 C 5.920455 5.423314 6.684335 13.782586 6.211336 31 C 4.912845 4.871437 5.358927 12.562580 5.437137 32 H 2.099921 2.150009 6.340546 9.627383 1.081804 33 H 3.230471 2.148358 6.151514 12.267081 3.145141 34 H 3.237253 5.015287 1.914475 8.158614 4.373287 35 H 5.082112 6.127842 3.320549 10.941617 6.139214 36 H 6.886801 8.921105 3.349235 7.711717 8.187276 37 H 6.895020 9.104732 4.070691 5.633668 8.097398 38 H 8.080368 10.311981 5.833220 3.489696 9.117012 39 H 6.609334 8.657598 4.888900 3.492739 7.462316 40 H 5.106400 7.191238 2.521280 5.646285 6.192286 41 H 4.190454 4.535060 4.924078 10.701457 4.578953 42 H 7.128252 6.238236 8.277430 14.914059 7.130207 43 H 6.717045 6.096605 7.445142 14.694827 6.981488 44 H 3.257798 3.957939 4.081483 10.965885 4.115816 45 H 2.515523 4.184956 2.757194 9.209225 3.745359 46 H 5.630652 6.950508 2.988042 9.632805 6.655740 47 H 6.631250 7.913509 3.469620 10.540344 7.735485 48 H 6.079278 6.933082 4.177549 11.321504 6.978521 11 12 13 14 15 11 C 0.000000 12 C 2.521858 0.000000 13 C 3.377104 1.552482 0.000000 14 C 4.788191 2.542295 1.563981 0.000000 15 C 5.881634 3.914536 2.559486 1.532931 0.000000 16 C 5.443994 2.965880 2.519441 1.503210 2.479227 17 C 7.206657 4.783880 4.813021 3.912388 4.669295 18 C 6.663509 4.378885 4.264929 3.667757 4.344006 19 C 10.360061 8.957866 8.920866 8.914769 9.258629 20 C 7.376055 5.357715 5.277002 4.930179 5.475509 21 C 8.367177 6.401462 6.522500 6.142072 6.764988 22 C 9.244876 7.480173 7.588467 7.339809 7.880571 23 C 9.242807 7.669172 7.621543 7.538086 7.929535 24 C 8.354993 6.824309 6.590253 6.594361 6.869349 25 C 7.379285 5.626312 5.335092 5.232766 5.559435 26 C 3.299780 2.514278 1.523679 2.534614 2.995121 27 C 3.716517 3.581437 2.532444 3.619984 3.662085 28 C 4.380590 4.721739 3.806938 4.767224 4.655375 29 C 4.689573 5.080810 4.350600 5.121769 5.094551 30 C 4.360503 4.392518 3.848400 4.420094 4.635552 31 C 3.669756 3.108633 2.562179 3.123193 3.614253 32 H 3.129776 4.455112 5.212207 6.625249 7.624910 33 H 1.081170 2.857319 3.580228 4.862225 5.902137 34 H 4.377954 2.656454 1.921844 2.476468 3.070136 35 H 4.905143 2.737263 2.167607 1.093608 2.154267 36 H 8.126652 5.742489 5.872561 4.948720 5.668518 37 H 8.612667 6.555952 6.814925 6.308115 7.041958 38 H 10.083833 8.342452 8.550912 8.271124 8.859261 39 H 8.602184 7.280732 6.931486 7.070674 7.212186 40 H 6.827426 5.137591 4.617337 4.608307 4.787937 41 H 4.003699 3.821567 2.723680 3.860252 3.814141 42 H 5.521885 6.128721 5.434450 6.172762 6.058963 43 H 5.009826 5.073452 4.697671 5.095055 5.348705 44 H 2.723284 1.091305 2.188228 2.813291 4.223546 45 H 3.300733 1.091441 2.176448 2.730578 4.173947 46 H 6.060841 4.218239 2.780867 2.167765 1.092461 47 H 6.835020 4.708175 3.511245 2.170743 1.092949 48 H 5.863187 4.237384 2.826858 2.173475 1.092763 16 17 18 19 20 16 C 0.000000 17 C 2.431093 0.000000 18 C 2.227484 1.371060 0.000000 19 C 7.735418 6.607262 5.696409 0.000000 20 C 3.594555 2.534366 1.468864 4.227640 0.000000 21 C 4.719176 3.026451 2.501397 3.716088 1.402268 22 C 5.975082 4.403568 3.772264 2.451165 2.423247 23 C 6.322783 5.203317 4.267476 1.428943 2.798698 24 C 5.540982 4.941462 3.762279 2.451581 2.423540 25 C 4.157912 3.761666 2.485112 3.717137 1.401644 26 C 3.860909 6.241410 5.750591 10.285126 6.757760 27 C 4.869251 7.232114 6.547877 10.519155 7.364077 28 C 6.123614 8.524633 7.900549 11.854214 8.743864 29 C 6.573685 8.984045 8.547080 12.903715 9.541360 30 C 5.868589 8.213554 7.958998 12.723184 9.089058 31 C 4.527058 6.851827 6.606539 11.482400 7.760664 32 H 6.758002 7.930589 7.041075 8.873125 7.131549 33 H 5.723210 7.621511 7.212342 11.276193 8.072962 34 H 2.431275 4.179169 3.163282 7.096285 3.774194 35 H 2.118779 4.261345 4.329956 9.797304 5.699299 36 H 3.489984 1.080597 2.214906 6.603090 2.938786 37 H 4.825197 2.738834 2.728041 4.581891 2.162366 38 H 6.862954 5.067244 4.646605 2.673235 3.406831 39 H 6.183458 5.880820 4.632036 2.674430 3.407138 40 H 3.779383 4.032261 2.685377 4.591794 2.151494 41 H 4.886405 7.128934 6.268921 9.754775 6.898433 42 H 7.638164 10.050975 9.623783 13.921604 10.611957 43 H 6.513873 8.774415 8.661095 13.617310 9.865864 44 H 3.380743 5.138282 5.003865 9.873166 6.122813 45 H 2.551920 3.920216 3.529885 8.118759 4.473422 46 H 2.764082 4.793084 4.184846 8.568967 5.081117 47 H 2.689342 4.479613 4.393215 9.430642 5.579530 48 H 3.434289 5.703521 5.400290 10.236668 6.523169 21 22 23 24 25 21 C 0.000000 22 C 1.384580 0.000000 23 C 2.410306 1.401932 0.000000 24 C 2.789086 2.426956 1.400887 0.000000 25 C 2.414675 2.789023 2.410273 1.385635 0.000000 26 C 8.030369 9.071297 9.025208 7.917157 6.706783 27 C 8.695974 9.603523 9.357825 8.136259 7.051676 28 C 10.078850 10.986719 10.716928 9.473678 8.413440 29 C 10.839808 11.847309 11.703958 10.515533 9.374011 30 C 10.321953 11.429303 11.448773 10.355041 9.124682 31 C 8.968069 10.099173 10.179825 9.138311 7.876286 32 H 7.908832 8.355343 8.080632 7.314011 6.808502 33 H 9.091656 10.054025 10.108919 9.203768 8.148089 34 H 5.104782 5.998290 5.843341 4.726074 3.533573 35 H 6.799742 8.069153 8.397556 7.541320 6.166769 36 H 2.929256 4.249227 5.271487 5.285305 4.289154 37 H 1.085098 2.132912 3.388698 3.873952 3.402963 38 H 2.147002 1.084648 2.158425 3.409151 3.873641 39 H 3.873846 3.409470 2.157616 1.084770 2.148075 40 H 3.396423 3.873241 3.393993 2.142903 1.084243 41 H 8.248105 9.041028 8.664002 7.390343 6.407021 42 H 11.917273 12.913787 12.741643 11.532695 10.413059 43 H 11.052210 12.211747 12.314330 11.266595 10.003636 44 H 7.087656 8.244639 8.555457 7.778404 6.543124 45 H 5.414917 6.514507 6.811302 6.091767 4.902024 46 H 6.436691 7.423672 7.302755 6.146964 4.916915 47 H 6.775489 7.931525 8.086829 7.123429 5.811877 48 H 7.827742 8.930248 8.930125 7.818393 6.536620 26 27 28 29 30 26 C 0.000000 27 C 1.395039 0.000000 28 C 2.408736 1.386138 0.000000 29 C 2.827041 2.429233 1.385795 0.000000 30 C 2.444232 2.786294 2.382306 1.390776 0.000000 31 C 1.395966 2.380269 2.723416 2.395467 1.384917 32 H 5.627399 5.613054 6.436292 7.201827 7.213877 33 H 3.140246 3.651798 4.060824 4.060168 3.595403 34 H 3.193895 3.609485 4.994212 5.875842 5.632374 35 H 2.761118 4.038937 4.996054 5.052065 4.098856 36 H 7.295691 8.308385 9.595735 10.024525 9.209363 37 H 8.333755 9.140520 10.510209 11.157339 10.515026 38 H 10.050075 10.627826 12.013140 12.844237 12.380104 39 H 8.140211 8.174434 9.457764 10.592226 10.573659 40 H 5.886810 6.115152 7.454507 8.464286 8.307028 41 H 2.146694 1.082842 2.148265 3.405034 3.869055 42 H 3.910983 3.405538 2.147875 1.084147 2.164340 43 H 3.411456 3.870188 3.380261 2.164332 1.084431 44 H 2.738041 3.986311 4.924176 4.980049 4.046258 45 H 3.459701 4.486948 5.711590 6.134211 5.429778 46 H 3.320515 3.651348 4.733355 5.438983 5.221742 47 H 4.004626 4.723898 5.636802 5.958141 5.404078 48 H 2.663107 3.187932 3.925159 4.233967 3.846606 31 32 33 34 35 31 C 0.000000 32 H 6.476473 0.000000 33 H 3.098948 4.161117 0.000000 34 H 4.431924 5.004484 4.954297 0.000000 35 H 2.827672 7.117507 4.774900 3.479810 0.000000 36 H 7.849764 8.735110 8.546825 5.221481 5.204809 37 H 9.137956 8.370120 9.272107 5.634040 6.812741 38 H 11.034047 9.112851 10.896763 7.022479 8.938063 39 H 9.434138 7.363194 9.475700 5.013824 8.079792 40 H 7.117911 6.442046 7.557104 2.746860 5.625082 41 H 3.368707 5.269809 4.209867 3.169767 4.519722 42 H 3.389562 7.983776 4.827153 6.929931 6.059166 43 H 2.135592 8.004395 4.105505 6.553378 4.570742 44 H 2.802867 5.152876 2.683956 3.639298 2.561289 45 H 4.102848 4.594124 3.789726 2.552173 3.022498 46 H 4.245797 7.398839 6.235626 2.646651 3.061992 47 H 4.425554 8.582937 6.823667 3.879667 2.513947 48 H 3.063688 7.872856 5.723210 3.743593 2.475363 36 37 38 39 40 36 H 0.000000 37 H 2.308492 0.000000 38 H 4.709398 2.457515 0.000000 39 H 6.299632 4.958680 4.304499 0.000000 40 H 4.761179 4.299418 4.957870 2.473225 0.000000 41 H 8.205994 8.803634 10.087128 7.326545 5.425373 42 H 11.087523 12.240562 13.915971 11.567993 9.483180 43 H 9.720966 11.161932 13.131217 11.537542 9.227827 44 H 6.029977 7.100914 9.053297 8.292612 6.099523 45 H 4.826295 5.518951 7.334442 6.662640 4.588906 46 H 5.804140 6.871762 8.448843 6.374568 4.038220 47 H 5.369786 6.960321 8.860517 7.543062 5.155657 48 H 6.699862 8.106984 9.919621 8.084305 5.698905 41 42 43 44 45 41 H 0.000000 42 H 4.290248 0.000000 43 H 4.953023 2.522814 0.000000 44 H 4.472145 5.979850 4.524943 0.000000 45 H 4.562929 7.193136 6.080453 1.772759 0.000000 46 H 3.490569 6.394525 6.057108 4.762231 4.401451 47 H 4.892344 6.872535 5.984109 4.908396 4.820942 48 H 3.551078 5.131205 4.544150 4.413664 4.734684 46 47 48 46 H 0.000000 47 H 1.775641 0.000000 48 H 1.774730 1.771422 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305001 0.0724628 0.0656275 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0113819813 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= -0.000639 0.000501 -0.000532 Rot= 1.000000 -0.000017 -0.000004 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1271. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2870 1486. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1271. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2449 1407. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865807 A.U. after 7 cycles NFock= 7 Conv=0.88D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000022669 0.000051171 0.000011293 2 9 0.000012335 -0.000000750 -0.000009202 3 9 0.000031241 -0.000009480 -0.000016571 4 8 0.000013196 0.000006407 -0.000004240 5 7 -0.000067880 0.000067878 -0.000041683 6 7 0.000027197 0.000021554 -0.000015502 7 7 0.000027565 0.000001082 0.000019120 8 7 -0.000062507 0.000013862 -0.000002896 9 7 0.000003461 -0.000009910 -0.000000914 10 6 0.000036593 -0.000011419 0.000031534 11 6 -0.000036748 -0.000073513 0.000003989 12 6 0.000000204 -0.000063610 -0.000011746 13 6 -0.000031966 0.000062487 -0.000029459 14 6 -0.000026989 -0.000016124 0.000002174 15 6 0.000030087 0.000007010 -0.000002190 16 6 0.000085960 -0.000034806 -0.000022446 17 6 0.000000722 -0.000027442 -0.000032641 18 6 0.000018908 0.000001767 0.000039584 19 6 0.000006196 0.000007872 0.000012042 20 6 0.000002029 0.000003327 0.000010899 21 6 0.000001139 -0.000004902 -0.000046891 22 6 0.000044278 -0.000021639 -0.000003520 23 6 -0.000024232 0.000003636 0.000001376 24 6 0.000003773 -0.000009612 0.000024295 25 6 -0.000026461 0.000017763 0.000009786 26 6 0.000000005 -0.000028535 0.000022711 27 6 0.000004535 0.000007823 -0.000004529 28 6 -0.000041858 0.000013834 0.000050388 29 6 0.000005172 -0.000009205 -0.000014602 30 6 0.000006247 -0.000001051 -0.000011618 31 6 -0.000001351 0.000021849 0.000045710 32 1 0.000007579 0.000004582 0.000000612 33 1 -0.000011501 0.000004522 0.000001759 34 1 -0.000002506 -0.000002392 -0.000016207 35 1 -0.000002513 -0.000008102 0.000000342 36 1 0.000008042 -0.000001028 -0.000004241 37 1 -0.000000128 -0.000003607 -0.000002213 38 1 0.000006774 -0.000002518 -0.000007551 39 1 -0.000009004 0.000002188 0.000009235 40 1 -0.000010920 0.000005788 -0.000000800 41 1 0.000007844 -0.000002707 -0.000007943 42 1 -0.000001800 0.000002076 0.000002891 43 1 0.000001309 0.000000898 0.000002202 44 1 0.000005187 0.000010839 -0.000009017 45 1 0.000008786 0.000008728 0.000012288 46 1 -0.000010719 -0.000002742 -0.000005224 47 1 -0.000013569 -0.000006297 0.000000785 48 1 -0.000001041 0.000002450 0.000008831 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085960 RMS 0.000022902 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000056490 RMS 0.000013496 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= -3.48D-07 DEPred=-4.91D-07 R= 7.10D-01 Trust test= 7.10D-01 RLast= 7.93D-03 DXMaxT set to 1.06D-01 ITU= 0 1 0 0 0 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00235 0.00314 0.00342 0.00725 0.00874 Eigenvalues --- 0.00946 0.01131 0.01290 0.01595 0.01624 Eigenvalues --- 0.01802 0.01869 0.02045 0.02072 0.02079 Eigenvalues --- 0.02140 0.02147 0.02167 0.02183 0.02183 Eigenvalues --- 0.02191 0.02212 0.02215 0.02219 0.02236 Eigenvalues --- 0.02244 0.02253 0.02260 0.02268 0.02269 Eigenvalues --- 0.02393 0.02483 0.02492 0.02564 0.03076 Eigenvalues --- 0.04319 0.04504 0.04853 0.05152 0.05406 Eigenvalues --- 0.05580 0.05624 0.05834 0.05969 0.06351 Eigenvalues --- 0.06908 0.08201 0.08528 0.09629 0.12727 Eigenvalues --- 0.15416 0.15722 0.15796 0.15979 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16004 Eigenvalues --- 0.16006 0.16024 0.16186 0.16722 0.18174 Eigenvalues --- 0.18897 0.19521 0.20901 0.21968 0.22047 Eigenvalues --- 0.22363 0.22873 0.22907 0.23393 0.23656 Eigenvalues --- 0.23947 0.24607 0.24891 0.24923 0.24982 Eigenvalues --- 0.25017 0.25056 0.25279 0.25579 0.25912 Eigenvalues --- 0.27407 0.27755 0.29262 0.30098 0.30772 Eigenvalues --- 0.31379 0.32807 0.33499 0.34352 0.34464 Eigenvalues --- 0.34529 0.34589 0.34711 0.34787 0.35326 Eigenvalues --- 0.35419 0.35452 0.35482 0.35482 0.35504 Eigenvalues --- 0.35662 0.35827 0.35872 0.35983 0.36144 Eigenvalues --- 0.38989 0.39745 0.41000 0.41721 0.42447 Eigenvalues --- 0.42978 0.43188 0.45503 0.46360 0.46705 Eigenvalues --- 0.46860 0.46971 0.47134 0.47523 0.47706 Eigenvalues --- 0.47980 0.48144 0.50404 0.51123 0.52255 Eigenvalues --- 0.53076 0.53959 0.54415 0.56814 0.59975 Eigenvalues --- 0.63414 0.65471 1.26304 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-3.64736656D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.94406 0.36798 -0.11994 -0.42074 0.03834 RFO-DIIS coefs: 0.41754 -0.06075 -0.13047 -0.04095 0.00494 Iteration 1 RMS(Cart)= 0.00181881 RMS(Int)= 0.00000049 Iteration 2 RMS(Cart)= 0.00000111 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27889 0.00002 0.00003 0.00007 0.00009 3.27898 R2 3.23779 0.00001 0.00004 -0.00001 0.00003 3.23782 R3 2.55712 -0.00002 0.00008 -0.00009 -0.00001 2.55711 R4 2.53657 0.00004 -0.00008 0.00014 0.00005 2.53663 R5 2.64908 0.00000 -0.00025 0.00026 0.00001 2.64909 R6 1.84585 -0.00001 -0.00022 0.00007 -0.00014 1.84571 R7 2.54808 0.00004 0.00005 -0.00001 0.00004 2.54811 R8 2.54167 -0.00006 0.00002 -0.00007 -0.00005 2.54162 R9 2.72916 -0.00001 -0.00012 0.00013 0.00000 2.72916 R10 2.49588 -0.00001 0.00001 -0.00003 -0.00001 2.49587 R11 2.56471 0.00000 -0.00005 0.00006 0.00001 2.56472 R12 2.49610 0.00006 -0.00001 0.00005 0.00004 2.49613 R13 2.46446 -0.00003 -0.00004 -0.00002 -0.00006 2.46440 R14 2.60299 0.00001 0.00001 0.00002 0.00002 2.60302 R15 2.19648 0.00001 -0.00004 0.00005 0.00001 2.19649 R16 2.04431 0.00001 0.00002 -0.00001 0.00001 2.04432 R17 2.04312 0.00001 0.00002 -0.00002 0.00001 2.04312 R18 2.93377 -0.00003 -0.00006 -0.00003 -0.00009 2.93367 R19 2.06227 0.00000 0.00005 -0.00005 0.00000 2.06227 R20 2.06252 0.00001 0.00005 -0.00004 0.00001 2.06254 R21 2.95550 0.00001 -0.00017 0.00016 -0.00001 2.95548 R22 2.87934 -0.00006 -0.00001 -0.00013 -0.00014 2.87919 R23 2.89682 -0.00000 -0.00003 0.00002 -0.00001 2.89681 R24 2.84065 -0.00000 0.00003 -0.00008 -0.00005 2.84061 R25 2.06662 -0.00000 0.00005 -0.00005 -0.00000 2.06662 R26 2.06445 -0.00001 -0.00000 -0.00002 -0.00002 2.06443 R27 2.06538 0.00001 0.00002 0.00001 0.00003 2.06540 R28 2.06502 -0.00001 0.00001 -0.00003 -0.00001 2.06501 R29 2.59093 -0.00001 -0.00000 0.00000 -0.00000 2.59093 R30 2.04203 -0.00001 0.00000 -0.00002 -0.00001 2.04202 R31 2.77575 0.00001 -0.00002 0.00006 0.00003 2.77579 R32 2.70031 0.00001 0.00007 -0.00005 0.00001 2.70032 R33 2.64990 -0.00003 -0.00005 0.00001 -0.00003 2.64987 R34 2.64872 -0.00003 -0.00005 0.00003 -0.00002 2.64870 R35 2.61648 0.00003 -0.00002 0.00006 0.00004 2.61651 R36 2.05054 -0.00000 0.00002 -0.00003 -0.00001 2.05053 R37 2.64927 -0.00004 -0.00002 -0.00003 -0.00005 2.64922 R38 2.04969 -0.00001 0.00001 -0.00003 -0.00001 2.04967 R39 2.64729 -0.00002 -0.00003 0.00001 -0.00002 2.64727 R40 2.61847 0.00003 -0.00002 0.00005 0.00003 2.61850 R41 2.04992 -0.00001 0.00001 -0.00003 -0.00002 2.04990 R42 2.04892 -0.00000 0.00001 -0.00001 -0.00001 2.04892 R43 2.63624 -0.00000 -0.00002 0.00003 0.00000 2.63624 R44 2.63799 -0.00001 0.00000 -0.00004 -0.00004 2.63795 R45 2.61942 -0.00003 0.00002 -0.00006 -0.00004 2.61938 R46 2.04627 0.00000 -0.00001 0.00002 0.00001 2.04628 R47 2.61877 -0.00000 -0.00002 0.00002 0.00000 2.61878 R48 2.62819 0.00000 0.00002 -0.00003 -0.00001 2.62818 R49 2.04874 -0.00000 -0.00001 0.00001 -0.00000 2.04874 R50 2.61711 0.00001 -0.00003 0.00006 0.00003 2.61714 R51 2.04928 -0.00000 0.00001 -0.00001 -0.00000 2.04927 A1 1.56474 -0.00001 0.00008 -0.00013 -0.00005 1.56469 A2 1.85742 -0.00000 -0.00024 0.00035 0.00011 1.85753 A3 1.91400 -0.00001 -0.00013 0.00013 -0.00000 1.91400 A4 2.11043 0.00001 0.00017 -0.00020 -0.00002 2.11040 A5 2.25817 0.00000 -0.00003 0.00005 0.00002 2.25819 A6 1.78740 0.00003 0.00022 -0.00021 0.00001 1.78741 A7 1.78452 0.00002 0.00021 -0.00021 0.00000 1.78452 A8 1.96009 0.00003 0.00005 -0.00000 0.00004 1.96013 A9 2.01060 -0.00004 -0.00025 0.00024 -0.00001 2.01058 A10 2.12133 0.00002 0.00014 -0.00011 0.00003 2.12136 A11 2.15123 0.00001 0.00011 -0.00013 -0.00001 2.15122 A12 1.92825 0.00000 -0.00004 0.00005 0.00000 1.92825 A13 2.14580 -0.00001 0.00005 -0.00005 0.00000 2.14580 A14 2.20909 0.00001 -0.00001 0.00000 -0.00001 2.20909 A15 1.96613 -0.00001 -0.00003 -0.00002 -0.00005 1.96608 A16 1.90014 -0.00001 -0.00007 -0.00010 -0.00017 1.89997 A17 1.85821 0.00000 0.00008 -0.00003 0.00005 1.85826 A18 1.92876 0.00000 -0.00010 0.00007 -0.00003 1.92872 A19 1.91247 0.00002 0.00006 0.00009 0.00015 1.91261 A20 1.89572 0.00000 0.00007 -0.00001 0.00006 1.89578 A21 1.91780 0.00001 0.00014 -0.00012 0.00002 1.91782 A22 1.92672 -0.00000 -0.00008 0.00008 0.00000 1.92672 A23 1.87170 -0.00002 -0.00022 0.00008 -0.00014 1.87156 A24 1.90808 -0.00000 0.00003 0.00002 0.00005 1.90813 A25 1.91351 -0.00002 0.00011 -0.00011 0.00001 1.91351 A26 1.92580 0.00002 0.00002 0.00004 0.00006 1.92586 A27 1.94553 0.00000 -0.00004 0.00007 0.00003 1.94555 A28 1.92751 -0.00000 0.00024 -0.00031 -0.00007 1.92744 A29 1.88478 -0.00000 -0.00021 0.00025 0.00004 1.88482 A30 1.91083 0.00000 -0.00017 0.00021 0.00004 1.91087 A31 1.90349 -0.00000 0.00002 -0.00007 -0.00005 1.90344 A32 1.89059 -0.00000 0.00017 -0.00015 0.00002 1.89061 A33 1.92314 0.00001 -0.00013 0.00024 0.00011 1.92326 A34 1.92675 -0.00000 0.00003 -0.00009 -0.00007 1.92668 A35 1.93073 -0.00001 0.00010 -0.00012 -0.00002 1.93071 A36 1.89685 -0.00000 -0.00002 -0.00001 -0.00003 1.89681 A37 1.89566 -0.00000 -0.00005 0.00006 0.00001 1.89567 A38 1.88986 0.00000 0.00006 -0.00008 -0.00001 1.88985 A39 1.98236 -0.00001 -0.00008 0.00009 0.00000 1.98237 A40 2.14295 -0.00004 0.00002 -0.00016 -0.00014 2.14280 A41 2.15759 0.00005 0.00006 0.00008 0.00015 2.15773 A42 1.92740 0.00002 -0.00011 0.00016 0.00006 1.92746 A43 2.10683 -0.00000 0.00007 -0.00006 0.00001 2.10684 A44 2.24868 -0.00001 0.00004 -0.00009 -0.00005 2.24863 A45 1.99011 -0.00003 0.00006 -0.00012 -0.00006 1.99005 A46 2.08828 0.00001 -0.00005 0.00008 0.00002 2.08831 A47 2.20470 0.00001 -0.00001 0.00004 0.00003 2.20473 A48 2.11507 0.00002 0.00006 0.00004 0.00010 2.11517 A49 2.09293 -0.00000 -0.00004 0.00000 -0.00004 2.09290 A50 2.07518 -0.00002 -0.00002 -0.00004 -0.00006 2.07512 A51 2.10848 0.00001 0.00001 0.00002 0.00003 2.10851 A52 2.09836 -0.00001 -0.00002 0.00002 -0.00000 2.09836 A53 2.07620 -0.00000 0.00002 -0.00004 -0.00003 2.07617 A54 2.09024 0.00001 0.00005 -0.00003 0.00002 2.09026 A55 2.09991 0.00000 0.00004 -0.00003 0.00000 2.09991 A56 2.09300 -0.00001 -0.00009 0.00007 -0.00002 2.09298 A57 2.09372 0.00001 0.00006 -0.00003 0.00003 2.09374 A58 2.09558 0.00001 0.00004 -0.00003 0.00001 2.09559 A59 2.09389 -0.00002 -0.00010 0.00006 -0.00004 2.09385 A60 2.09019 0.00001 0.00008 -0.00006 0.00001 2.09020 A61 2.09305 -0.00001 -0.00009 0.00006 -0.00003 2.09303 A62 2.09994 0.00000 0.00001 -0.00000 0.00001 2.09996 A63 2.10836 0.00001 -0.00002 0.00005 0.00003 2.10839 A64 2.08266 -0.00002 -0.00005 -0.00005 -0.00010 2.08257 A65 2.09213 0.00001 0.00006 0.00000 0.00006 2.09219 A66 2.09982 -0.00001 -0.00004 0.00006 0.00002 2.09984 A67 2.14047 0.00000 0.00001 -0.00005 -0.00003 2.14044 A68 2.04278 0.00001 0.00003 -0.00001 0.00001 2.04280 A69 2.09463 -0.00000 -0.00000 -0.00001 -0.00001 2.09462 A70 2.08639 0.00001 -0.00005 0.00013 0.00008 2.08647 A71 2.10216 -0.00001 0.00005 -0.00012 -0.00007 2.10210 A72 2.07037 -0.00001 0.00003 -0.00007 -0.00004 2.07034 A73 2.07627 -0.00000 -0.00002 0.00003 0.00001 2.07628 A74 2.13654 0.00001 -0.00001 0.00004 0.00003 2.13657 A75 2.06274 -0.00001 -0.00001 -0.00002 -0.00003 2.06271 A76 2.10023 0.00001 -0.00003 0.00006 0.00003 2.10026 A77 2.12022 0.00000 0.00004 -0.00004 0.00000 2.12022 A78 2.08242 0.00000 0.00003 -0.00002 0.00001 2.08243 A79 2.11981 -0.00000 0.00004 -0.00003 0.00001 2.11982 A80 2.08096 -0.00000 -0.00007 0.00005 -0.00002 2.08094 A81 2.08298 0.00001 0.00006 -0.00005 0.00001 2.08299 A82 2.05294 0.00000 -0.00003 0.00003 0.00000 2.05294 A83 2.14727 -0.00001 -0.00004 0.00002 -0.00001 2.14725 A84 3.14091 0.00001 -0.00094 0.00098 0.00004 3.14095 A85 3.14229 0.00001 0.00065 -0.00035 0.00030 3.14260 D1 0.00108 -0.00002 -0.00001 -0.00051 -0.00052 0.00056 D2 3.11769 -0.00002 0.00007 -0.00028 -0.00020 3.11748 D3 0.00640 0.00002 0.00012 0.00042 0.00054 0.00694 D4 -3.11218 0.00001 -0.00000 0.00006 0.00006 -3.11211 D5 1.26684 0.00001 0.00036 0.00035 0.00070 1.26754 D6 -0.83900 0.00001 0.00028 0.00034 0.00063 -0.83837 D7 -2.93761 -0.00001 0.00044 0.00020 0.00064 -2.93697 D8 0.00263 0.00000 -0.00006 0.00018 0.00011 0.00274 D9 3.11077 -0.00000 0.00010 -0.00027 -0.00017 3.11059 D10 -0.00367 -0.00000 -0.00008 -0.00007 -0.00015 -0.00382 D11 -3.13564 0.00000 -0.00024 0.00028 0.00004 -3.13560 D12 -3.10813 0.00000 -0.00026 0.00043 0.00017 -3.10796 D13 0.04308 0.00001 -0.00043 0.00078 0.00036 0.04344 D14 -1.56785 -0.00001 0.00025 0.00007 0.00033 -1.56752 D15 2.56953 0.00001 0.00045 0.00007 0.00052 2.57006 D16 0.52880 0.00001 0.00036 0.00015 0.00051 0.52931 D17 1.53299 -0.00002 0.00045 -0.00047 -0.00002 1.53297 D18 -0.61282 -0.00000 0.00065 -0.00047 0.00018 -0.61264 D19 -2.65355 -0.00000 0.00055 -0.00039 0.00016 -2.65339 D20 -0.00084 -0.00000 0.00019 -0.00023 -0.00004 -0.00088 D21 3.13327 -0.00000 -0.00010 0.00006 -0.00004 3.13323 D22 -0.00126 -0.00000 -0.00024 0.00019 -0.00004 -0.00131 D23 -3.13522 -0.00000 0.00006 -0.00011 -0.00005 -3.13527 D24 0.00290 0.00000 0.00018 -0.00007 0.00012 0.00301 D25 3.13444 -0.00000 0.00035 -0.00044 -0.00008 3.13436 D26 -0.00830 0.00001 -0.00011 0.00046 0.00035 -0.00796 D27 -3.12467 0.00001 -0.00019 0.00023 0.00003 -3.12464 D28 0.01355 0.00000 0.00021 -0.00013 0.00008 0.01363 D29 3.14106 -0.00000 -0.00004 -0.00010 -0.00014 3.14092 D30 0.91940 0.00000 0.00052 0.00060 0.00112 0.92053 D31 3.03646 0.00001 0.00053 0.00064 0.00117 3.03763 D32 -1.13351 0.00003 0.00063 0.00064 0.00128 -1.13223 D33 3.04912 -0.00002 0.00034 0.00051 0.00085 3.04997 D34 -1.11701 -0.00001 0.00035 0.00055 0.00089 -1.11612 D35 0.99621 0.00001 0.00045 0.00055 0.00100 0.99721 D36 -1.14568 -0.00000 0.00040 0.00059 0.00099 -1.14469 D37 0.97137 0.00000 0.00040 0.00063 0.00104 0.97241 D38 3.08459 0.00002 0.00051 0.00063 0.00114 3.08573 D39 -1.05142 0.00001 0.00040 -0.00021 0.00019 -1.05123 D40 1.07684 0.00001 0.00032 -0.00011 0.00021 1.07705 D41 3.14117 0.00001 0.00053 -0.00032 0.00021 3.14139 D42 3.12013 -0.00001 0.00026 -0.00012 0.00013 3.12026 D43 -1.03480 -0.00000 0.00018 -0.00003 0.00015 -1.03465 D44 1.02953 -0.00001 0.00039 -0.00024 0.00015 1.02969 D45 1.01439 -0.00000 0.00009 -0.00003 0.00006 1.01445 D46 -3.14054 0.00000 0.00001 0.00006 0.00008 -3.14046 D47 -1.07620 -0.00000 0.00022 -0.00015 0.00008 -1.07612 D48 -0.01384 0.00000 -0.00005 0.00020 0.00015 -0.01369 D49 -3.13943 0.00001 -0.00011 0.00036 0.00025 -3.13918 D50 2.06766 0.00000 0.00006 0.00004 0.00010 2.06775 D51 -1.05793 0.00001 -0.00000 0.00020 0.00020 -1.05774 D52 -2.11304 0.00001 0.00017 0.00002 0.00020 -2.11284 D53 1.04455 0.00001 0.00011 0.00019 0.00030 1.04485 D54 1.00553 0.00000 0.00003 0.00042 0.00045 1.00598 D55 3.10085 0.00000 -0.00006 0.00050 0.00044 3.10128 D56 -1.09085 0.00000 0.00010 0.00026 0.00037 -1.09049 D57 -1.13234 -0.00000 -0.00013 0.00062 0.00049 -1.13185 D58 0.96298 0.00000 -0.00022 0.00070 0.00048 0.96346 D59 3.05446 -0.00000 -0.00005 0.00047 0.00041 3.05487 D60 3.08503 0.00000 -0.00025 0.00072 0.00048 3.08550 D61 -1.10284 0.00000 -0.00033 0.00080 0.00047 -1.10238 D62 0.98864 -0.00000 -0.00017 0.00057 0.00040 0.98904 D63 2.36569 -0.00001 -0.00161 -0.00010 -0.00171 2.36397 D64 -0.80340 -0.00001 -0.00152 0.00016 -0.00137 -0.80477 D65 -1.76892 -0.00001 -0.00162 -0.00008 -0.00170 -1.77062 D66 1.34517 -0.00000 -0.00153 0.00018 -0.00136 1.34382 D67 0.30491 -0.00001 -0.00159 -0.00013 -0.00173 0.30318 D68 -2.86418 -0.00000 -0.00151 0.00012 -0.00138 -2.86557 D69 -0.01247 -0.00002 -0.00021 -0.00025 -0.00047 -0.01294 D70 -3.13887 -0.00001 0.00006 -0.00029 -0.00023 -3.13911 D71 3.10372 -0.00000 -0.00008 0.00014 0.00006 3.10378 D72 -0.02268 0.00001 0.00019 0.00010 0.00030 -0.02239 D73 2.87089 0.00001 0.00055 0.00065 0.00120 2.87209 D74 -0.27210 0.00001 0.00045 0.00072 0.00116 -0.27093 D75 -0.28667 0.00001 0.00027 0.00068 0.00095 -0.28572 D76 2.85353 0.00001 0.00016 0.00075 0.00091 2.85444 D77 3.12970 0.00000 -0.00012 0.00013 0.00001 3.12971 D78 -0.03072 0.00000 -0.00015 0.00019 0.00004 -0.03069 D79 -0.01051 0.00000 -0.00001 0.00006 0.00005 -0.01047 D80 3.11224 0.00000 -0.00004 0.00012 0.00008 3.11232 D81 -3.13288 0.00000 0.00012 -0.00010 0.00003 -3.13285 D82 0.00048 0.00000 0.00017 -0.00009 0.00007 0.00055 D83 0.00736 -0.00000 0.00002 -0.00003 -0.00001 0.00734 D84 3.14071 -0.00000 0.00006 -0.00002 0.00003 3.14075 D85 0.00636 -0.00000 -0.00001 -0.00004 -0.00004 0.00632 D86 3.13852 -0.00000 -0.00000 -0.00003 -0.00003 3.13849 D87 -3.11663 -0.00000 0.00002 -0.00010 -0.00007 -3.11671 D88 0.01553 -0.00000 0.00003 -0.00009 -0.00006 0.01547 D89 3.13930 -0.00000 0.00005 -0.00006 -0.00001 3.13929 D90 0.00106 -0.00000 0.00003 -0.00002 0.00001 0.00107 D91 0.00710 -0.00000 0.00005 -0.00006 -0.00002 0.00708 D92 -3.13114 -0.00000 0.00002 -0.00003 -0.00001 -3.13114 D93 3.14078 0.00000 -0.00005 0.00009 0.00004 3.14082 D94 0.00272 0.00000 -0.00006 0.00006 0.00000 0.00272 D95 -0.00417 0.00000 -0.00002 0.00005 0.00003 -0.00414 D96 3.14095 -0.00000 -0.00004 0.00003 -0.00001 3.14094 D97 -0.00011 -0.00000 0.00000 -0.00003 -0.00003 -0.00013 D98 -3.13342 -0.00000 -0.00004 -0.00003 -0.00007 -3.13349 D99 3.13794 0.00000 0.00002 -0.00000 0.00001 3.13796 D100 0.00463 0.00000 -0.00003 -0.00001 -0.00003 0.00460 D101 -3.12617 0.00000 -0.00008 0.00006 -0.00003 -3.12620 D102 0.01432 0.00000 -0.00022 0.00024 0.00001 0.01433 D103 0.00029 -0.00001 -0.00003 -0.00010 -0.00012 0.00017 D104 3.14078 -0.00000 -0.00017 0.00008 -0.00008 3.14069 D105 -0.01244 -0.00000 0.00007 -0.00022 -0.00015 -0.01259 D106 3.12602 0.00000 0.00007 0.00004 0.00011 3.12614 D107 -3.13852 0.00001 0.00002 -0.00006 -0.00005 -3.13857 D108 -0.00006 0.00001 0.00002 0.00019 0.00021 0.00015 D109 3.14106 0.00000 -0.00001 0.00003 0.00002 3.14108 D110 -0.00033 -0.00000 0.00005 -0.00011 -0.00006 -0.00038 D111 0.00058 -0.00000 0.00013 -0.00016 -0.00002 0.00056 D112 -3.14081 -0.00000 0.00020 -0.00029 -0.00009 -3.14090 D113 -3.14128 0.00000 -0.00000 0.00008 0.00008 -3.14119 D114 0.00015 -0.00000 0.00003 -0.00005 -0.00001 0.00014 D115 0.00011 0.00001 -0.00007 0.00022 0.00015 0.00027 D116 3.14154 0.00000 -0.00003 0.00009 0.00006 -3.14159 D117 0.00013 -0.00000 0.00005 -0.00012 -0.00007 0.00006 D118 -3.14072 -0.00000 0.00005 -0.00012 -0.00007 -3.14078 D119 -3.14130 0.00000 0.00002 0.00001 0.00003 -3.14127 D120 0.00105 0.00000 0.00002 0.00001 0.00003 0.00107 D121 3.13836 -0.00000 -0.00003 0.00017 0.00014 3.13850 D122 -0.00015 -0.00000 -0.00003 -0.00008 -0.00011 -0.00027 D123 -0.00397 0.00000 -0.00003 0.00017 0.00014 -0.00383 D124 3.14070 -0.00000 -0.00003 -0.00009 -0.00012 3.14059 Item Value Threshold Converged? Maximum Force 0.000056 0.000002 NO RMS Force 0.000013 0.000001 NO Maximum Displacement 0.008734 0.000006 NO RMS Displacement 0.001819 0.000004 NO Predicted change in Energy=-1.764955D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964650 7.972365 6.691468 2 9 0 -2.001102 10.812277 2.801097 3 9 0 2.380965 9.370440 -0.041432 4 8 0 1.081617 8.427285 4.472537 5 7 0 1.113396 11.199428 5.093031 6 7 0 2.116352 10.926954 5.952116 7 7 0 2.702002 12.609854 4.560157 8 7 0 -0.488373 7.381262 6.489910 9 7 0 3.763601 4.215553 11.974793 10 6 0 3.042314 11.797494 5.592739 11 6 0 1.479923 12.199671 4.271988 12 6 0 -0.110476 10.432982 5.114097 13 6 0 -0.055649 9.193361 4.181153 14 6 0 -1.351987 8.340561 4.376747 15 6 0 -1.362865 7.116429 3.454117 16 6 0 -1.474439 7.892106 5.806242 17 6 0 -2.184176 7.275043 8.048036 18 6 0 -0.864120 7.032124 7.768309 19 6 0 2.979883 4.695948 11.263437 20 6 0 0.123606 6.439405 8.679735 21 6 0 -0.113774 6.366301 10.059812 22 6 0 0.816740 5.793287 10.910057 23 6 0 2.015349 5.285670 10.389483 24 6 0 2.268043 5.360714 9.013632 25 6 0 1.327876 5.933053 8.171883 26 6 0 0.065581 9.648114 2.732060 27 6 0 1.182079 9.294350 1.974155 28 6 0 1.294678 9.726747 0.662031 29 6 0 0.328450 10.511520 0.052957 30 6 0 -0.790121 10.871611 0.796853 31 6 0 -0.900643 10.438926 2.107807 32 1 0 3.996122 11.851184 6.100356 33 1 0 0.833130 12.594145 3.500633 34 1 0 0.907253 7.988077 5.327320 35 1 0 -2.211728 8.973696 4.140184 36 1 0 -2.734419 7.066088 8.954260 37 1 0 -1.026652 6.776072 10.479539 38 1 0 0.626166 5.743536 11.976664 39 1 0 3.196016 4.968236 8.611726 40 1 0 1.518246 5.985295 7.105766 41 1 0 1.957050 8.682405 2.418564 42 1 0 0.450995 10.830886 -0.975808 43 1 0 -1.578700 11.483500 0.372918 44 1 0 -0.939910 11.085034 4.835147 45 1 0 -0.254423 10.108111 6.146083 46 1 0 -0.479892 6.499354 3.635852 47 1 0 -2.255470 6.511897 3.634020 48 1 0 -1.363222 7.424660 2.405733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912078 0.000000 3 F 8.709888 5.418614 0.000000 4 O 4.637120 4.240879 4.791008 0.000000 5 N 5.440532 3.886251 5.595948 2.840915 0.000000 6 N 5.923919 5.186087 6.198013 3.083533 1.348402 7 N 7.626252 5.333363 5.636620 4.486336 2.190189 8 N 2.553815 5.259996 7.405968 2.762033 4.369820 9 N 9.343261 12.684844 13.148164 9.011969 10.156611 10 C 7.205722 5.848074 6.170240 4.056784 2.080413 11 C 6.593803 4.025658 5.236604 3.798654 1.344969 12 C 4.085222 3.011362 5.823723 2.419815 1.444211 13 C 4.031723 2.882747 4.878388 1.401839 2.494492 14 C 2.845027 3.002233 5.875022 2.437032 3.842433 15 C 3.711978 3.806977 5.596042 2.954828 5.048641 16 C 1.735164 4.223230 7.158554 2.932338 4.259570 17 C 1.713381 6.330553 9.522115 4.977676 5.916657 18 C 2.540839 6.344721 8.774414 4.073632 5.332364 19 C 8.183843 11.568531 12.247843 7.977633 9.157125 20 C 3.980012 7.628550 9.473404 4.750785 6.041683 21 C 4.696028 8.718810 10.829760 6.074064 7.038037 22 C 6.069908 9.944130 11.626604 6.960587 7.946832 23 C 6.759736 10.210723 11.208167 6.764012 7.989897 24 C 6.292396 9.302727 9.903779 5.606515 7.127054 25 C 4.977570 7.983375 8.965666 4.468445 6.104100 26 C 5.259976 2.373019 3.623584 2.356271 3.013084 27 C 6.418414 3.622235 2.346425 2.646470 3.655328 28 C 7.587743 4.076291 1.342324 4.031619 4.672838 29 C 7.833367 3.615182 2.350274 4.944085 5.147009 30 C 6.919587 2.342433 3.607218 4.794662 4.710412 31 C 5.599464 1.353164 4.065691 3.683477 3.680528 32 H 7.990431 6.923232 6.817946 4.781968 3.122435 33 H 6.779780 3.420129 5.033318 4.285915 2.135303 34 H 4.105214 4.776656 5.736397 0.976709 3.226478 35 H 2.842288 2.284272 6.223837 3.354869 4.113180 36 H 2.448382 7.241070 10.601871 6.041592 6.840999 37 H 4.420004 8.729203 11.359288 6.576882 7.291114 38 H 6.767196 10.806744 12.675503 7.982598 8.797076 39 H 7.118005 9.743011 9.742734 5.793841 7.452937 40 H 4.921021 7.363134 7.955246 3.617715 5.603766 41 H 6.556294 4.511060 2.589339 2.247281 3.768279 42 H 8.867068 4.503126 2.594368 5.988276 6.115996 43 H 7.360231 2.554411 4.507289 5.764079 5.441281 44 H 4.151409 2.310386 6.144027 3.358822 2.072597 45 H 3.493448 3.838707 6.765705 2.722303 2.042258 46 H 4.204827 4.648893 5.472664 2.618257 5.172295 47 H 3.461776 4.387680 6.570901 3.938017 5.954068 48 H 4.607827 3.469749 4.877869 3.354723 5.253958 6 7 8 9 10 6 N 0.000000 7 N 2.261125 0.000000 8 N 4.432353 6.421886 0.000000 9 N 9.166732 11.250250 7.627906 0.000000 10 C 1.320757 1.357191 5.724839 9.936634 0.000000 11 C 2.201745 1.320896 5.657777 11.326718 2.084993 12 C 2.430030 3.599396 3.368777 10.036635 3.468584 13 C 3.295336 4.406893 2.966700 10.005302 4.286194 14 C 4.604410 5.890274 2.476195 10.045657 5.721792 15 C 5.732804 6.922729 3.170317 10.358458 6.774339 16 C 4.703760 6.422813 1.304105 8.888483 5.974839 17 C 6.018627 8.031204 2.305381 7.756026 7.334661 18 C 5.229864 7.356666 1.377457 6.858818 6.534684 19 C 8.232938 10.375023 6.482768 1.162334 9.088052 20 C 5.616853 7.854520 2.461086 5.390036 6.837947 21 C 6.530404 8.783891 3.730237 4.829793 7.708014 22 C 7.254289 9.504790 4.874698 3.508119 8.323314 23 C 7.178058 9.385958 5.085942 2.591282 8.152746 24 C 6.354441 8.518908 4.248484 3.509496 7.330358 25 C 5.521604 7.714432 2.867944 4.831634 6.631965 26 C 4.026146 4.366298 4.423452 11.340908 4.654488 27 C 4.400276 4.471033 5.180961 11.509613 4.777065 28 C 5.486405 5.048589 6.530295 12.823706 5.626199 29 C 6.178127 5.509229 7.204171 13.912930 6.301426 30 C 5.918393 5.420227 6.684645 13.783535 6.208489 31 C 4.911125 4.868881 5.359301 12.563557 5.434830 32 H 2.099931 2.150010 6.343709 9.636697 1.081807 33 H 3.230473 2.148376 6.152747 12.271914 3.145164 34 H 3.238717 5.017020 1.915101 8.159630 4.374997 35 H 5.082380 6.127215 3.320694 10.941918 6.139113 36 H 6.888333 8.921668 3.349190 7.711902 8.188814 37 H 6.899700 9.109059 4.071012 5.633699 8.102591 38 H 8.086017 10.317946 5.833422 3.489732 9.123743 39 H 6.614040 8.663348 4.888714 3.492693 7.468379 40 H 5.109661 7.194873 2.520818 5.646329 6.196265 41 H 4.189196 4.535000 4.924320 10.702238 4.577878 42 H 7.125923 6.235276 8.277637 14.914894 7.127067 43 H 6.714953 6.093114 7.445452 14.695807 6.978459 44 H 3.257813 3.957805 4.081672 10.967558 4.115782 45 H 2.515691 4.185012 2.758379 9.210896 3.745488 46 H 5.631093 6.951043 2.987220 9.631247 6.656248 47 H 6.631676 7.913238 3.469083 10.539019 7.735674 48 H 6.078678 6.932086 4.177049 11.320317 6.977638 11 12 13 14 15 11 C 0.000000 12 C 2.521847 0.000000 13 C 3.377001 1.552433 0.000000 14 C 4.787841 2.542294 1.563975 0.000000 15 C 5.881302 3.914528 2.559500 1.532926 0.000000 16 C 5.444016 2.965722 2.519354 1.503184 2.479236 17 C 7.206673 4.783388 4.812832 3.912317 4.669453 18 C 6.665010 4.379344 4.265238 3.667794 4.343743 19 C 10.365140 8.959814 8.921879 8.914864 9.257627 20 C 7.378922 5.358845 5.277655 4.930261 5.474946 21 C 8.370602 6.402968 6.523363 6.142320 6.764475 22 C 9.249083 7.481954 7.589447 7.340035 7.879874 23 C 9.247370 7.670961 7.622496 7.538190 7.928638 24 C 8.359167 6.825806 6.591023 6.594301 6.868350 25 C 7.382602 5.627457 5.335698 5.232668 5.558577 26 C 3.298816 2.514183 1.523604 2.534599 2.995205 27 C 3.716132 3.581398 2.532392 3.619897 3.662017 28 C 4.379664 4.721665 3.806850 4.767123 4.655324 29 C 4.687853 5.080744 4.350526 5.121727 5.094612 30 C 4.358142 4.392369 3.848306 4.420130 4.635783 31 C 3.667561 3.108405 2.562072 3.123289 3.614579 32 H 3.129797 4.455126 5.211929 6.625524 7.624908 33 H 1.081175 2.857322 3.580275 4.861614 5.901689 34 H 4.379407 2.656840 1.921872 2.476287 3.069543 35 H 4.904343 2.737386 2.167627 1.093607 2.154227 36 H 8.126379 5.741768 5.872278 4.948639 5.668797 37 H 8.615802 6.557464 6.815849 6.308529 7.041692 38 H 10.088242 8.344362 8.551968 8.271419 8.858605 39 H 8.606507 7.282153 6.932171 7.070499 7.211037 40 H 6.830099 5.138229 4.617596 4.607935 4.786941 41 H 4.004247 3.821659 2.723739 3.860190 3.813985 42 H 5.520112 6.128664 5.434375 6.172707 6.059003 43 H 5.007077 5.073268 4.697561 5.095107 5.348989 44 H 2.723079 1.091305 2.188161 2.812840 4.223263 45 H 3.300730 1.091447 2.176517 2.731195 4.174384 46 H 6.061284 4.218424 2.781189 2.167838 1.092452 47 H 6.834541 4.708135 3.511242 2.170701 1.092963 48 H 5.862347 4.237288 2.826688 2.173453 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431076 0.000000 18 C 2.227502 1.371059 0.000000 19 C 7.735463 6.607423 5.696490 0.000000 20 C 3.594586 2.534402 1.468883 4.227704 0.000000 21 C 4.719359 3.026486 2.501465 3.716114 1.402251 22 C 5.975238 4.403664 3.772345 2.451167 2.423270 23 C 6.322834 5.203459 4.267552 1.428948 2.798756 24 C 5.540891 4.941587 3.762298 2.451582 2.423566 25 C 4.157778 3.761752 2.485091 3.717158 1.401631 26 C 3.860806 6.241192 5.750787 10.285986 6.758255 27 C 4.869113 7.231963 6.548039 10.519893 7.364500 28 C 6.123465 8.524456 7.900670 11.854901 8.744232 29 C 6.573585 8.983838 8.547226 12.904489 9.541769 30 C 5.868536 8.213303 7.959167 12.724037 9.089508 31 C 4.527025 6.851564 6.606733 11.483286 7.761153 32 H 6.759278 7.932881 7.044669 8.881866 7.137010 33 H 5.722751 7.620752 7.213169 11.280568 8.075106 34 H 2.431262 4.179431 3.163864 7.097281 3.775072 35 H 2.118769 4.261160 4.330016 9.797586 5.699468 36 H 3.489968 1.080589 2.214870 6.603265 2.938776 37 H 4.825531 2.738803 2.728140 4.581892 2.162345 38 H 6.863163 5.067312 4.646683 2.673222 3.406838 39 H 6.183277 5.880949 4.632029 2.674402 3.407149 40 H 3.779002 4.032276 2.685234 4.591843 2.151421 41 H 4.886313 7.128911 6.269146 9.755501 6.898900 42 H 7.638058 10.050766 9.623913 13.922352 10.612342 43 H 6.513831 8.774118 8.661246 13.618185 9.866303 44 H 3.379872 5.136816 5.003525 9.874620 6.123217 45 H 2.552373 3.920159 3.530587 8.120318 4.474561 46 H 2.763960 4.793083 4.184337 8.567518 5.080212 47 H 2.689524 4.480068 4.393044 9.429454 5.578934 48 H 3.434288 5.703676 5.400037 10.235592 6.522613 21 22 23 24 25 21 C 0.000000 22 C 1.384600 0.000000 23 C 2.410313 1.401904 0.000000 24 C 2.789041 2.426896 1.400875 0.000000 25 C 2.414608 2.788976 2.410285 1.385651 0.000000 26 C 8.031091 9.072131 9.025999 7.917752 6.707216 27 C 8.696582 9.604230 9.358504 8.136771 7.052050 28 C 10.079416 10.987382 10.717550 9.474119 8.413745 29 C 10.840458 11.848070 11.704653 10.516013 9.374336 30 C 10.322677 11.430147 11.449539 10.355569 9.125039 31 C 8.968825 10.100048 10.180630 9.138886 7.876688 32 H 7.915331 8.363002 8.088636 7.321177 6.814326 33 H 9.094256 10.057410 10.112750 9.207316 8.150798 34 H 5.105794 5.999353 5.844346 4.726910 3.534344 35 H 6.800141 8.069560 8.397824 7.541385 6.166758 36 H 2.929117 4.249222 5.271627 5.285494 4.289303 37 H 1.085094 2.132910 3.388683 3.873904 3.402904 38 H 2.147014 1.084640 2.158382 3.409086 3.873586 39 H 3.873790 3.409397 2.157582 1.084759 2.148088 40 H 3.396327 3.873190 3.394022 2.142953 1.084240 41 H 8.248716 9.041723 8.664685 7.390891 6.407455 42 H 11.917902 12.914525 12.742310 11.533142 10.413354 43 H 11.052947 12.212614 12.315107 11.267115 10.003974 44 H 7.088445 8.245782 8.556683 7.779366 6.543666 45 H 5.416474 6.516175 6.812800 6.092902 4.902922 46 H 6.435760 7.422522 7.301424 6.145581 4.915720 47 H 6.774870 7.930674 8.085779 7.122333 5.810993 48 H 7.827270 8.929565 8.929182 7.817307 6.535701 26 27 28 29 30 26 C 0.000000 27 C 1.395040 0.000000 28 C 2.408710 1.386116 0.000000 29 C 2.827041 2.429236 1.385797 0.000000 30 C 2.444216 2.786282 2.382283 1.390772 0.000000 31 C 1.395946 2.380263 2.723399 2.395485 1.384930 32 H 5.625663 5.610862 6.433228 7.198441 7.210744 33 H 3.139894 3.652472 4.061115 4.059372 3.593395 34 H 3.193668 3.609098 4.993796 5.875515 5.632138 35 H 2.761121 4.038865 4.995950 5.052012 4.098891 36 H 7.295385 8.308187 9.595509 10.024239 9.208995 37 H 8.334569 9.141213 10.510876 11.158113 10.515883 38 H 10.051005 10.628617 12.013901 12.845119 12.381082 39 H 8.140723 8.174873 9.458128 10.592614 10.574090 40 H 5.886917 6.115250 7.454541 8.464304 8.307047 41 H 2.146749 1.082846 2.148208 3.405010 3.869046 42 H 3.910982 3.405542 2.147892 1.084145 2.164337 43 H 3.411429 3.870173 3.380246 2.164334 1.084429 44 H 2.738380 3.986811 4.924756 4.980662 4.046703 45 H 3.459704 4.486728 5.711390 6.134221 5.429932 46 H 3.321005 3.651765 4.733791 5.439488 5.222336 47 H 4.004581 4.723764 5.636624 5.957989 5.404061 48 H 2.663028 3.187563 3.924861 4.233912 3.846871 31 32 33 34 35 31 C 0.000000 32 H 6.474043 0.000000 33 H 3.096919 4.161138 0.000000 34 H 4.431751 5.006225 4.955618 0.000000 35 H 2.827790 7.117556 4.773661 3.479767 0.000000 36 H 7.849375 8.737396 8.545693 5.221737 5.204566 37 H 9.138834 8.376291 9.274368 5.635096 6.813324 38 H 11.035043 9.120908 10.900312 7.023585 8.938568 39 H 9.434619 7.370354 9.479504 5.014499 8.079734 40 H 7.117967 6.446656 7.559317 2.747238 5.624760 41 H 3.368731 5.268260 4.211387 3.169389 4.519683 42 H 3.389578 7.980040 4.826348 6.929586 6.059094 43 H 2.135587 8.001086 4.102810 6.553171 4.570791 44 H 2.803103 5.152878 2.683658 3.639422 2.560906 45 H 4.103013 4.594293 3.789663 2.552334 3.023503 46 H 4.246432 7.399362 6.236088 2.646041 3.062022 47 H 4.425657 8.583310 6.822829 3.879329 2.513677 48 H 3.064072 7.871907 5.722442 3.742748 2.475438 36 37 38 39 40 36 H 0.000000 37 H 2.308041 0.000000 38 H 4.709310 2.457503 0.000000 39 H 6.299871 4.958621 4.304419 0.000000 40 H 4.761324 4.299323 4.957812 2.473305 0.000000 41 H 8.205954 8.804311 10.087888 7.327029 5.425570 42 H 11.087237 12.241321 13.916837 11.568346 9.483176 43 H 9.720527 11.162814 13.132233 11.537961 9.227815 44 H 6.028207 7.101678 9.054582 8.293591 6.099638 45 H 4.825986 5.520658 7.336254 6.663576 4.589222 46 H 5.804270 6.871068 8.447708 6.373064 4.036969 47 H 5.370427 6.959951 8.859680 7.541827 5.154733 48 H 6.700146 8.106805 9.919000 8.083008 5.697801 41 42 43 44 45 41 H 0.000000 42 H 4.290214 0.000000 43 H 4.953012 2.522822 0.000000 44 H 4.472681 5.980503 4.525297 0.000000 45 H 4.562636 7.193146 6.080694 1.772801 0.000000 46 H 3.490872 6.395008 6.057708 4.762183 4.401729 47 H 4.892215 6.872346 5.984116 4.907850 4.821557 48 H 3.550534 5.131138 4.544552 4.413568 4.735035 46 47 48 46 H 0.000000 47 H 1.775624 0.000000 48 H 1.774727 1.771421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305460 0.0724359 0.0656202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9771923041 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= -0.002589 0.000457 -0.000167 Rot= 1.000000 -0.000006 -0.000024 0.000066 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1101. Iteration 1 A*A^-1 deviation from orthogonality is 1.81D-15 for 3278 3017. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1274. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 3046 2474. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865825 A.U. after 7 cycles NFock= 7 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 -0.000010659 -0.000005572 0.000004830 2 9 0.000011430 0.000004818 -0.000004079 3 9 0.000012403 -0.000002061 -0.000008462 4 8 0.000017311 0.000009743 -0.000016595 5 7 -0.000037969 0.000028556 -0.000012863 6 7 0.000016556 0.000024018 -0.000007835 7 7 0.000016995 -0.000009176 0.000008640 8 7 -0.000027844 0.000004837 -0.000017988 9 7 -0.000000923 0.000005901 -0.000006049 10 6 0.000030647 -0.000003365 0.000020723 11 6 -0.000021201 -0.000033135 0.000010407 12 6 0.000004316 -0.000032075 -0.000020549 13 6 -0.000018410 0.000038832 -0.000022407 14 6 -0.000005030 -0.000018201 -0.000002063 15 6 0.000010973 0.000001813 0.000004306 16 6 0.000035638 0.000003660 0.000006962 17 6 0.000004085 0.000017080 -0.000011006 18 6 0.000005241 -0.000018575 0.000021205 19 6 0.000003107 -0.000016395 0.000012213 20 6 0.000001743 0.000001320 -0.000003082 21 6 -0.000001251 -0.000004481 -0.000023985 22 6 0.000017799 -0.000007112 -0.000006090 23 6 -0.000009364 0.000007930 -0.000000055 24 6 -0.000002905 0.000000380 0.000006366 25 6 -0.000010263 0.000009596 0.000007758 26 6 -0.000002219 -0.000011203 0.000002766 27 6 0.000006093 0.000003404 -0.000002585 28 6 -0.000024180 0.000005538 0.000022049 29 6 0.000009743 0.000000043 -0.000006337 30 6 0.000001949 0.000001083 -0.000004126 31 6 -0.000016054 0.000004053 0.000009936 32 1 0.000005017 0.000003483 0.000000747 33 1 -0.000004484 0.000004402 0.000003002 34 1 -0.000007966 -0.000020522 0.000030811 35 1 0.000001617 -0.000003754 0.000002933 36 1 0.000001994 0.000001957 0.000000397 37 1 -0.000001030 -0.000003600 0.000001261 38 1 0.000001929 -0.000001669 -0.000002640 39 1 -0.000003167 0.000000371 0.000002862 40 1 -0.000002864 -0.000000724 -0.000001316 41 1 0.000000326 0.000000855 -0.000004105 42 1 -0.000001252 0.000001268 0.000002122 43 1 0.000000329 0.000001152 -0.000000459 44 1 -0.000004790 0.000004603 -0.000003371 45 1 0.000006756 0.000000378 0.000004890 46 1 -0.000003901 0.000000425 -0.000003100 47 1 -0.000005987 -0.000003306 -0.000000672 48 1 -0.000000283 0.000003425 0.000004636 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038832 RMS 0.000012290 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000037680 RMS 0.000007215 Search for a local minimum. Step number 15 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 DE= -1.89D-07 DEPred=-1.76D-07 R= 1.07D+00 Trust test= 1.07D+00 RLast= 5.95D-03 DXMaxT set to 1.06D-01 ITU= 0 0 1 0 0 0 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00222 0.00303 0.00339 0.00715 0.00843 Eigenvalues --- 0.00942 0.01101 0.01296 0.01581 0.01614 Eigenvalues --- 0.01802 0.01878 0.02043 0.02073 0.02079 Eigenvalues --- 0.02140 0.02147 0.02170 0.02183 0.02183 Eigenvalues --- 0.02190 0.02212 0.02216 0.02218 0.02236 Eigenvalues --- 0.02242 0.02250 0.02259 0.02268 0.02271 Eigenvalues --- 0.02389 0.02475 0.02501 0.02622 0.03121 Eigenvalues --- 0.04424 0.04645 0.04905 0.05118 0.05423 Eigenvalues --- 0.05574 0.05626 0.05776 0.05952 0.06589 Eigenvalues --- 0.07085 0.08320 0.08511 0.09611 0.12695 Eigenvalues --- 0.15337 0.15652 0.15775 0.15982 0.15999 Eigenvalues --- 0.16000 0.16000 0.16002 0.16003 0.16005 Eigenvalues --- 0.16019 0.16034 0.16137 0.16720 0.18248 Eigenvalues --- 0.18915 0.19544 0.20626 0.22023 0.22211 Eigenvalues --- 0.22584 0.22792 0.22906 0.23385 0.23687 Eigenvalues --- 0.23943 0.24594 0.24901 0.24976 0.25017 Eigenvalues --- 0.25057 0.25073 0.25241 0.25826 0.25998 Eigenvalues --- 0.27403 0.27644 0.29262 0.30115 0.30851 Eigenvalues --- 0.31002 0.32949 0.33931 0.34354 0.34464 Eigenvalues --- 0.34528 0.34590 0.34677 0.34792 0.35325 Eigenvalues --- 0.35419 0.35452 0.35454 0.35483 0.35497 Eigenvalues --- 0.35662 0.35833 0.35901 0.35970 0.36344 Eigenvalues --- 0.39198 0.39854 0.41025 0.41736 0.42446 Eigenvalues --- 0.43044 0.43336 0.45507 0.46448 0.46645 Eigenvalues --- 0.46839 0.46950 0.46998 0.47530 0.47706 Eigenvalues --- 0.47947 0.48130 0.50036 0.51137 0.52300 Eigenvalues --- 0.53636 0.54340 0.55744 0.56631 0.59770 Eigenvalues --- 0.63517 0.65649 1.26372 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-1.35433003D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.23062 0.03450 -0.10701 -0.08660 -0.33506 RFO-DIIS coefs: 0.07567 0.15920 0.01073 -0.01271 0.03066 Iteration 1 RMS(Cart)= 0.00068173 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27898 0.00001 0.00012 -0.00004 0.00008 3.27906 R2 3.23782 -0.00000 0.00001 -0.00001 0.00000 3.23783 R3 2.55711 -0.00001 -0.00001 -0.00001 -0.00002 2.55709 R4 2.53663 0.00002 0.00005 -0.00001 0.00004 2.53667 R5 2.64909 0.00002 -0.00002 0.00005 0.00004 2.64913 R6 1.84571 0.00004 -0.00022 0.00018 -0.00004 1.84567 R7 2.54811 0.00003 -0.00000 0.00006 0.00005 2.54816 R8 2.54162 -0.00003 0.00001 -0.00006 -0.00005 2.54157 R9 2.72916 0.00001 0.00005 -0.00001 0.00003 2.72920 R10 2.49587 -0.00000 -0.00002 0.00001 -0.00001 2.49586 R11 2.56472 -0.00000 0.00001 -0.00001 -0.00000 2.56472 R12 2.49613 0.00003 -0.00002 0.00006 0.00005 2.49618 R13 2.46440 -0.00002 -0.00006 -0.00001 -0.00006 2.46434 R14 2.60302 0.00001 0.00004 -0.00001 0.00003 2.60304 R15 2.19649 -0.00001 0.00001 -0.00001 -0.00000 2.19649 R16 2.04432 0.00000 -0.00001 0.00002 0.00001 2.04433 R17 2.04312 0.00000 -0.00001 0.00001 0.00001 2.04313 R18 2.93367 -0.00001 -0.00004 -0.00002 -0.00007 2.93361 R19 2.06227 0.00001 0.00001 0.00001 0.00002 2.06228 R20 2.06254 0.00000 -0.00001 0.00002 0.00001 2.06254 R21 2.95548 0.00001 -0.00007 0.00007 0.00000 2.95549 R22 2.87919 -0.00000 -0.00010 0.00004 -0.00006 2.87914 R23 2.89681 -0.00000 -0.00002 0.00000 -0.00002 2.89680 R24 2.84061 -0.00000 -0.00001 -0.00002 -0.00003 2.84058 R25 2.06662 -0.00000 -0.00001 -0.00000 -0.00001 2.06661 R26 2.06443 -0.00000 -0.00001 -0.00001 -0.00001 2.06442 R27 2.06540 0.00001 0.00000 0.00002 0.00002 2.06542 R28 2.06501 -0.00000 0.00001 -0.00002 -0.00001 2.06500 R29 2.59093 -0.00000 -0.00000 -0.00000 -0.00000 2.59092 R30 2.04202 -0.00000 0.00000 -0.00001 -0.00001 2.04201 R31 2.77579 -0.00001 0.00003 -0.00003 -0.00000 2.77578 R32 2.70032 0.00001 -0.00001 0.00003 0.00002 2.70034 R33 2.64987 -0.00002 0.00000 -0.00004 -0.00003 2.64984 R34 2.64870 -0.00002 0.00003 -0.00005 -0.00002 2.64868 R35 2.61651 0.00001 0.00000 0.00002 0.00002 2.61653 R36 2.05053 0.00000 -0.00000 0.00000 -0.00000 2.05053 R37 2.64922 -0.00002 0.00001 -0.00004 -0.00004 2.64918 R38 2.04967 -0.00000 -0.00000 -0.00001 -0.00001 2.04967 R39 2.64727 -0.00001 0.00001 -0.00002 -0.00001 2.64726 R40 2.61850 0.00001 -0.00001 0.00001 0.00001 2.61851 R41 2.04990 -0.00000 -0.00000 -0.00001 -0.00001 2.04989 R42 2.04892 0.00000 -0.00000 0.00000 -0.00000 2.04891 R43 2.63624 0.00000 0.00000 -0.00000 0.00000 2.63625 R44 2.63795 0.00001 -0.00004 0.00003 -0.00000 2.63795 R45 2.61938 -0.00001 -0.00002 -0.00001 -0.00003 2.61935 R46 2.04628 -0.00000 0.00000 -0.00001 -0.00000 2.04628 R47 2.61878 -0.00001 0.00001 -0.00002 -0.00000 2.61877 R48 2.62818 -0.00000 -0.00001 0.00000 -0.00001 2.62817 R49 2.04874 -0.00000 -0.00000 -0.00000 -0.00000 2.04873 R50 2.61714 0.00001 0.00001 0.00001 0.00002 2.61716 R51 2.04927 0.00000 -0.00000 0.00000 0.00000 2.04927 A1 1.56469 -0.00000 -0.00000 -0.00003 -0.00003 1.56465 A2 1.85753 0.00000 -0.00006 0.00012 0.00006 1.85759 A3 1.91400 -0.00002 0.00008 -0.00013 -0.00005 1.91395 A4 2.11040 0.00001 -0.00013 0.00013 -0.00000 2.11040 A5 2.25819 0.00001 0.00004 0.00000 0.00004 2.25823 A6 1.78741 0.00003 -0.00015 0.00021 0.00007 1.78748 A7 1.78452 0.00001 -0.00010 0.00013 0.00003 1.78455 A8 1.96013 0.00001 0.00001 0.00002 0.00003 1.96016 A9 2.01058 -0.00003 0.00016 -0.00022 -0.00007 2.01052 A10 2.12136 0.00002 -0.00008 0.00014 0.00006 2.12142 A11 2.15122 0.00001 -0.00008 0.00009 0.00001 2.15122 A12 1.92825 0.00000 0.00000 0.00001 0.00001 1.92827 A13 2.14580 -0.00000 0.00006 -0.00005 0.00001 2.14580 A14 2.20909 -0.00000 -0.00007 0.00005 -0.00002 2.20906 A15 1.96608 0.00002 0.00002 0.00004 0.00007 1.96615 A16 1.89997 -0.00000 -0.00003 -0.00000 -0.00003 1.89994 A17 1.85826 -0.00001 -0.00003 -0.00004 -0.00007 1.85819 A18 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-0.00000 0.00001 -0.00000 0.00001 -3.14158 D117 0.00006 -0.00000 -0.00001 -0.00000 -0.00001 0.00004 D118 -3.14078 -0.00000 -0.00003 -0.00002 -0.00005 -3.14083 D119 -3.14127 0.00000 0.00000 0.00001 0.00002 -3.14126 D120 0.00107 -0.00000 -0.00002 -0.00000 -0.00002 0.00106 D121 3.13850 -0.00000 -0.00006 -0.00003 -0.00009 3.13841 D122 -0.00027 -0.00000 0.00000 -0.00005 -0.00004 -0.00031 D123 -0.00383 -0.00000 -0.00005 -0.00001 -0.00006 -0.00389 D124 3.14059 0.00000 0.00002 -0.00003 -0.00001 3.14058 Item Value Threshold Converged? Maximum Force 0.000038 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.004477 0.000006 NO RMS Displacement 0.000682 0.000004 NO Predicted change in Energy=-6.307330D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964054 7.973992 6.691965 2 9 0 -2.001136 10.812301 2.800803 3 9 0 2.380903 9.370152 -0.041591 4 8 0 1.081785 8.427870 4.472633 5 7 0 1.112959 11.199927 5.093006 6 7 0 2.115798 10.927516 5.952291 7 7 0 2.701782 12.610173 4.560262 8 7 0 -0.488241 7.381072 6.489935 9 7 0 3.763277 4.214106 11.974452 10 6 0 3.041893 11.797951 5.593019 11 6 0 1.479684 12.200064 4.271962 12 6 0 -0.110836 10.433316 5.113780 13 6 0 -0.055669 9.193615 4.181021 14 6 0 -1.351744 8.340446 4.376758 15 6 0 -1.362183 7.116049 3.454489 16 6 0 -1.474080 7.892418 5.806380 17 6 0 -2.183673 7.276606 8.048557 18 6 0 -0.863880 7.032585 7.768557 19 6 0 2.979606 4.694759 11.263219 20 6 0 0.123671 6.439421 8.679883 21 6 0 -0.113857 6.365726 10.059886 22 6 0 0.816548 5.792334 10.910011 23 6 0 2.015184 5.284881 10.389397 24 6 0 2.268015 5.360472 9.013608 25 6 0 1.327967 5.933203 8.171985 26 6 0 0.065525 9.648100 2.731872 27 6 0 1.182039 9.294296 1.974006 28 6 0 1.294571 9.726498 0.661827 29 6 0 0.328296 10.511100 0.052613 30 6 0 -0.790266 10.871259 0.796483 31 6 0 -0.900732 10.438794 2.107526 32 1 0 3.995625 11.851666 6.100787 33 1 0 0.833023 12.594574 3.500510 34 1 0 0.907339 7.988403 5.327243 35 1 0 -2.211692 8.973203 4.139965 36 1 0 -2.733768 7.068458 8.955054 37 1 0 -1.026784 6.775293 10.479702 38 1 0 0.625841 5.742150 11.976570 39 1 0 3.196012 4.968115 8.611654 40 1 0 1.518435 5.985903 7.105909 41 1 0 1.957085 8.682468 2.418441 42 1 0 0.450799 10.830307 -0.976205 43 1 0 -1.578879 11.483059 0.372483 44 1 0 -0.940256 11.085267 4.834520 45 1 0 -0.254989 10.108575 6.145782 46 1 0 -0.479198 6.499111 3.636586 47 1 0 -2.254770 6.511455 3.634342 48 1 0 -1.362335 7.424005 2.406028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911655 0.000000 3 F 8.709685 5.418603 0.000000 4 O 4.636836 4.240864 4.791015 0.000000 5 N 5.439243 3.886134 5.596413 2.840798 0.000000 6 N 5.922442 5.185971 6.198571 3.083310 1.348431 7 N 7.624961 5.333430 5.637175 4.485948 2.190198 8 N 2.553825 5.260407 7.406028 2.762295 4.370230 9 N 9.343361 12.685444 13.148424 9.012408 10.157765 10 C 7.204287 5.848087 6.170895 4.056444 2.080489 11 C 6.592640 4.025705 5.237111 3.798425 1.344943 12 C 4.084090 3.011101 5.823824 2.419757 1.444229 13 C 4.031256 2.882705 4.878370 1.401857 2.494533 14 C 2.844999 3.002568 5.874926 2.436985 3.842448 15 C 3.712589 3.807604 5.595913 2.954737 5.048676 16 C 1.735206 4.223388 7.158447 2.932240 4.259259 17 C 1.713384 6.330354 9.522016 4.977535 5.915700 18 C 2.540872 6.344935 8.774466 4.073764 5.332280 19 C 8.183937 11.569123 12.248121 7.978089 9.158227 20 C 3.980046 7.628923 9.473562 4.751090 6.042085 21 C 4.696066 8.719412 10.830062 6.074487 7.038784 22 C 6.069966 9.944781 11.626933 6.961051 7.947796 23 C 6.759818 10.211267 11.208421 6.764445 7.990841 24 C 6.292461 9.303067 9.903883 5.606829 7.127729 25 C 4.977622 7.983616 8.965719 4.468688 6.104484 26 C 5.259594 2.373016 3.623579 2.356267 3.013343 27 C 6.418134 3.622229 2.346414 2.646485 3.655730 28 C 7.587473 4.076257 1.342347 4.031620 4.673256 29 C 7.833102 3.615180 2.350283 4.944105 5.147401 30 C 6.919264 2.342430 3.607215 4.794663 4.710668 31 C 5.599074 1.353155 4.065689 3.683466 3.680674 32 H 7.988928 6.923245 6.818654 4.781603 3.122523 33 H 6.778861 3.420314 5.033816 4.285828 2.135286 34 H 4.104919 4.776665 5.736288 0.976689 3.226613 35 H 2.842037 2.284726 6.223738 3.354854 4.113379 36 H 2.448386 7.240713 10.601758 6.041402 6.839720 37 H 4.420050 8.729965 11.359719 6.577381 7.291940 38 H 6.767238 10.807504 12.675915 7.983110 8.798186 39 H 7.118069 9.743246 9.742739 5.794079 7.453554 40 H 4.921032 7.363113 7.955108 3.617735 5.603770 41 H 6.556109 4.511087 2.589263 2.247372 3.768746 42 H 8.866825 4.503120 2.594390 5.988295 6.116403 43 H 7.359899 2.554399 4.507295 5.764073 5.441460 44 H 4.150409 2.309974 6.143954 3.358775 2.072596 45 H 3.491961 3.838378 6.765854 2.722345 2.042222 46 H 4.205368 4.649564 5.472846 2.618350 5.172407 47 H 3.462825 4.388211 6.570700 3.938017 5.954080 48 H 4.608389 3.470514 4.877516 3.354449 5.254000 6 7 8 9 10 6 N 0.000000 7 N 2.261074 0.000000 8 N 4.432532 6.422101 0.000000 9 N 9.167905 11.251264 7.627910 0.000000 10 C 1.320752 1.357191 5.724957 9.937696 0.000000 11 C 2.201710 1.320920 5.658163 11.327783 2.085038 12 C 2.430069 3.599432 3.369337 10.037736 3.468660 13 C 3.295312 4.406838 2.967072 10.005870 4.286164 14 C 4.604246 5.890273 2.476197 10.045649 5.721685 15 C 5.732595 6.922712 3.169849 10.357673 6.774172 16 C 4.703226 6.422448 1.304071 8.888475 5.974339 17 C 6.017385 8.030118 2.305365 7.756144 7.333401 18 C 5.229512 7.356398 1.377470 6.858860 6.534276 19 C 8.234038 10.375963 6.482784 1.162334 9.089026 20 C 5.617056 7.854687 2.461100 5.390079 6.838026 21 C 6.530974 8.784464 3.730367 4.829824 7.708485 22 C 7.255145 9.505595 4.874796 3.508141 8.324061 23 C 7.178952 9.386700 5.085957 2.591291 8.153494 24 C 6.355062 8.519308 4.248376 3.509496 7.330789 25 C 5.521855 7.714521 2.867791 4.831644 6.632035 26 C 4.026366 4.366547 4.423699 11.341382 4.654760 27 C 4.400689 4.471396 5.181108 11.509998 4.777510 28 C 5.486881 5.049120 6.530413 12.824059 5.626785 29 C 6.178573 5.509849 7.204369 13.913357 6.302039 30 C 5.918676 5.420724 6.684910 13.784028 6.208942 31 C 4.911265 4.869179 5.359601 12.564074 5.435096 32 H 2.099965 2.150019 6.343713 9.637751 1.081812 33 H 3.230452 2.148389 6.153292 12.272992 3.145204 34 H 3.238740 5.016876 1.915293 8.160091 4.374885 35 H 5.082424 6.127513 3.320772 10.942049 6.139277 36 H 6.886741 8.920202 3.349169 7.712048 8.187164 37 H 6.900306 9.109764 4.071270 5.633706 8.103142 38 H 8.087022 10.318958 5.833559 3.489761 9.124679 39 H 6.614645 8.663665 4.888534 3.492669 7.468773 40 H 5.109522 7.194552 2.520449 5.646352 6.195939 41 H 4.189693 4.535288 4.924461 10.702614 4.578318 42 H 7.126410 6.235969 8.277817 14.915299 7.127749 43 H 6.715171 6.093597 7.445737 14.696326 6.978874 44 H 3.257877 3.957903 4.082374 10.968806 4.115915 45 H 2.515698 4.185016 2.759007 9.212200 3.745527 46 H 5.630920 6.951035 2.986559 9.630153 6.656082 47 H 6.631467 7.913223 3.468612 10.538128 7.735510 48 H 6.078485 6.932107 4.176623 11.319456 6.977503 11 12 13 14 15 11 C 0.000000 12 C 2.521866 0.000000 13 C 3.377027 1.552398 0.000000 14 C 4.787966 2.542274 1.563976 0.000000 15 C 5.881469 3.914509 2.559514 1.532918 0.000000 16 C 5.443801 2.965517 2.519285 1.503168 2.479247 17 C 7.205781 4.782717 4.812604 3.912284 4.669699 18 C 6.664931 4.379485 4.265405 3.667808 4.343554 19 C 10.366149 8.960885 8.922451 8.914873 9.256892 20 C 7.379264 5.359410 5.278021 4.930276 5.474516 21 C 8.371316 6.403847 6.523910 6.142461 6.764065 22 C 9.249996 7.482983 7.590045 7.340146 7.879334 23 C 9.248217 7.671928 7.623029 7.538203 7.927972 24 C 8.359706 6.826517 6.591388 6.594185 6.867619 25 C 7.382868 5.627947 5.335966 5.232534 5.557949 26 C 3.299128 2.514191 1.523574 2.534613 2.995298 27 C 3.716542 3.581491 2.532385 3.619821 3.661920 28 C 4.380168 4.721721 3.806815 4.767058 4.655293 29 C 4.688411 5.080778 4.350511 5.121768 5.094787 30 C 4.358594 4.392320 3.848274 4.420254 4.636128 31 C 3.667865 3.108300 2.562027 3.123442 3.614952 32 H 3.129847 4.455213 5.211882 6.625352 7.624635 33 H 1.081178 2.857367 3.580417 4.861957 5.902143 34 H 4.379415 2.657037 1.921912 2.476047 3.069030 35 H 4.904723 2.737488 2.167649 1.093602 2.154198 36 H 8.125140 5.740856 5.871959 4.948609 5.669191 37 H 8.616644 6.558445 6.816504 6.308821 7.041465 38 H 10.089335 8.345514 8.552640 8.271585 8.858087 39 H 8.606961 7.282773 6.932444 7.070292 7.210209 40 H 6.829974 5.138344 4.617596 4.607609 4.786236 41 H 4.004614 3.821861 2.723810 3.860095 3.813739 42 H 5.520697 6.128699 5.434358 6.172745 6.059180 43 H 5.007478 5.073165 4.697518 5.095275 5.349438 44 H 2.723114 1.091313 2.188128 2.812990 4.223411 45 H 3.300699 1.091451 2.176504 2.731043 4.174225 46 H 6.061500 4.218502 2.781392 2.167880 1.092444 47 H 6.834689 4.708098 3.511252 2.170679 1.092975 48 H 5.862552 4.237231 2.826570 2.173420 1.092752 16 17 18 19 20 16 C 0.000000 17 C 2.431070 0.000000 18 C 2.227509 1.371058 0.000000 19 C 7.735466 6.607529 5.696532 0.000000 20 C 3.594582 2.534420 1.468882 4.227746 0.000000 21 C 4.719460 3.026431 2.501484 3.716135 1.402234 22 C 5.975313 4.403669 3.772372 2.451173 2.423277 23 C 6.322836 5.203547 4.267585 1.428957 2.798790 24 C 5.540788 4.941702 3.762298 2.451588 2.423575 25 C 4.157652 3.761859 2.485073 3.717174 1.401623 26 C 3.860752 6.240995 5.750906 10.286464 6.758538 27 C 4.869017 7.231823 6.548126 10.520289 7.364729 28 C 6.123374 8.524315 7.900741 11.855263 8.744433 29 C 6.573576 8.983711 8.547348 12.904920 9.542024 30 C 5.868574 8.213141 7.959312 12.724529 9.089799 31 C 4.527061 6.851366 6.606882 11.483801 7.761460 32 H 6.758697 7.931500 7.044132 8.882810 7.136957 33 H 5.722765 7.620103 7.213282 11.281602 8.075579 34 H 2.431037 4.179301 3.163988 7.097760 3.775403 35 H 2.118752 4.261023 4.330043 9.797725 5.699546 36 H 3.489967 1.080586 2.214845 6.603387 2.938769 37 H 4.825761 2.738644 2.728194 4.581886 2.162338 38 H 6.863276 5.067268 4.646704 2.673221 3.406832 39 H 6.183111 5.881090 4.632016 2.674389 3.407150 40 H 3.778719 4.032382 2.685157 4.591874 2.151381 41 H 4.886226 7.128852 6.269267 9.755895 6.899154 42 H 7.638050 10.050650 9.624029 13.922763 10.612583 43 H 6.513902 8.773946 8.661400 13.618698 9.866602 44 H 3.379906 5.136343 5.003863 9.875833 6.123940 45 H 2.552005 3.919237 3.530703 8.121587 4.475236 46 H 2.763892 4.793247 4.183988 8.566478 5.079552 47 H 2.689663 4.480604 4.392936 9.428619 5.578499 48 H 3.434282 5.703898 5.399851 10.234797 6.522183 21 22 23 24 25 21 C 0.000000 22 C 1.384610 0.000000 23 C 2.410316 1.401883 0.000000 24 C 2.789005 2.426851 1.400869 0.000000 25 C 2.414561 2.788939 2.410292 1.385656 0.000000 26 C 8.031560 9.072647 9.026436 7.918013 6.707388 27 C 8.696973 9.604661 9.358865 8.136972 7.052176 28 C 10.079781 10.987785 10.717876 9.474283 8.413839 29 C 10.840902 11.848554 11.705045 10.516222 9.374470 30 C 10.323177 11.430694 11.449985 10.355819 9.125203 31 C 8.969341 10.100613 10.181099 9.139162 7.876872 32 H 7.915670 8.363651 8.089312 7.321527 6.814283 33 H 9.095083 10.058401 10.113648 9.207914 8.151166 34 H 5.106254 5.999854 5.844806 4.727235 3.534591 35 H 6.800390 8.069800 8.397952 7.541353 6.166682 36 H 2.928894 4.249128 5.271720 5.285686 4.289486 37 H 1.085093 2.132896 3.388666 3.873868 3.402870 38 H 2.147016 1.084636 2.158353 3.409041 3.873545 39 H 3.873748 3.409344 2.157560 1.084752 2.148091 40 H 3.396266 3.873152 3.394037 2.142977 1.084239 41 H 8.249108 9.042149 8.665052 7.391114 6.407614 42 H 11.918331 12.914994 12.742682 11.533331 10.413473 43 H 11.053468 12.213186 12.315570 11.267373 10.004143 44 H 7.089531 8.247005 8.557790 7.780171 6.544255 45 H 5.417476 6.517361 6.813955 6.093805 4.903568 46 H 6.435064 7.421671 7.300462 6.144595 4.914869 47 H 6.774390 7.930037 8.085034 7.121577 5.810386 48 H 7.826889 8.929031 8.928475 7.816504 6.535019 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408690 1.386101 0.000000 29 C 2.827056 2.429247 1.385795 0.000000 30 C 2.444223 2.786280 2.382258 1.390769 0.000000 31 C 1.395944 2.380261 2.723374 2.395498 1.384941 32 H 5.625920 5.611304 6.433842 7.199085 7.211212 33 H 3.140313 3.652925 4.061651 4.060001 3.593973 34 H 3.193618 3.609019 4.993700 5.875459 5.632096 35 H 2.761147 4.038799 4.995877 5.052041 4.099017 36 H 7.295107 8.308004 9.595328 10.024045 9.208733 37 H 8.335168 9.141725 10.511374 11.158705 10.516539 38 H 10.051609 10.629129 12.014393 12.845706 12.381739 39 H 8.140887 8.174980 9.458194 10.592717 10.574233 40 H 5.886835 6.115150 7.454419 8.464209 8.306964 41 H 2.146784 1.082844 2.148166 3.404995 3.869042 42 H 3.910995 3.405552 2.147904 1.084143 2.164334 43 H 3.411430 3.870171 3.380227 2.164333 1.084429 44 H 2.738280 3.986760 4.924639 4.980515 4.046484 45 H 3.459704 4.486850 5.711470 6.134245 5.429844 46 H 3.321350 3.651978 4.734077 5.439943 5.222895 47 H 4.004593 4.723620 5.636504 5.958035 5.404267 48 H 2.662998 3.187236 3.924649 4.234024 3.847266 31 32 33 34 35 31 C 0.000000 32 H 6.474307 0.000000 33 H 3.097370 4.161178 0.000000 34 H 4.431717 5.006064 4.955732 0.000000 35 H 2.827964 7.117664 4.774256 3.479629 0.000000 36 H 7.849065 8.735596 8.544706 5.221587 5.204392 37 H 9.139500 8.376696 9.275345 5.635628 6.813742 38 H 11.035711 9.121757 10.901478 7.024133 8.938885 39 H 9.434793 7.370692 9.479999 5.014730 8.079603 40 H 7.117895 6.446232 7.559313 2.747198 5.624467 41 H 3.368749 5.268694 4.211765 3.169357 4.519610 42 H 3.389589 7.980776 4.826977 6.929524 6.059116 43 H 2.135590 8.001527 4.103327 6.553132 4.570968 44 H 2.802853 5.153030 2.683674 3.639636 2.561204 45 H 4.102870 4.594356 3.789647 2.552673 3.023418 46 H 4.246978 7.399066 6.236595 2.645524 3.062035 47 H 4.425898 8.583044 6.823248 3.878947 2.513507 48 H 3.064496 7.871668 5.722960 3.742121 2.475472 36 37 38 39 40 36 H 0.000000 37 H 2.307442 0.000000 38 H 4.709100 2.457472 0.000000 39 H 6.300131 4.958578 4.304366 0.000000 40 H 4.761564 4.299274 4.957769 2.473343 0.000000 41 H 8.205879 8.804813 10.088385 7.327158 5.425517 42 H 11.087059 12.241903 13.917412 11.568428 9.483072 43 H 9.720236 11.163500 13.132922 11.538111 9.227735 44 H 6.027457 7.102918 9.055961 8.294275 6.099826 45 H 4.824797 5.521711 7.337548 6.664402 4.589477 46 H 5.804596 6.870542 8.446859 6.372002 4.036102 47 H 5.371189 6.959635 8.859036 7.540992 5.154130 48 H 6.700521 8.106641 9.918505 8.082061 5.697004 41 42 43 44 45 41 H 0.000000 42 H 4.290190 0.000000 43 H 4.953008 2.522823 0.000000 44 H 4.472747 5.980348 4.525025 0.000000 45 H 4.562908 7.193173 6.080532 1.772830 0.000000 46 H 3.490903 6.395467 6.058333 4.762399 4.401655 47 H 4.891977 6.872389 5.984429 4.907966 4.821383 48 H 3.549991 5.131262 4.545120 4.413679 4.734859 46 47 48 46 H 0.000000 47 H 1.775616 0.000000 48 H 1.774721 1.771424 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305601 0.0724270 0.0656206 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9612374823 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= -0.001637 0.000274 -0.000089 Rot= 1.000000 -0.000004 -0.000020 0.000038 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 5.11D-15 for 733. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 2438 2228. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 733. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 2810 2688. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865831 A.U. after 7 cycles NFock= 7 Conv=0.28D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000006387 -0.000004349 0.000008676 2 9 0.000003622 -0.000002476 -0.000001720 3 9 -0.000000185 0.000001772 -0.000001676 4 8 0.000015688 0.000011903 -0.000032156 5 7 -0.000005673 0.000011409 0.000005689 6 7 0.000001579 -0.000000884 0.000006610 7 7 -0.000002767 0.000007805 0.000004708 8 7 0.000002120 0.000003303 -0.000009658 9 7 -0.000002777 0.000003472 -0.000005850 10 6 -0.000001630 -0.000006635 -0.000004455 11 6 0.000006894 -0.000015481 -0.000006417 12 6 0.000004251 0.000000382 -0.000004341 13 6 0.000004946 0.000014413 -0.000009190 14 6 0.000001975 -0.000017060 -0.000006409 15 6 -0.000001336 0.000000078 0.000003871 16 6 -0.000018623 0.000001086 0.000008122 17 6 -0.000001059 0.000011815 -0.000009078 18 6 0.000002897 -0.000009438 0.000011331 19 6 0.000001324 -0.000008746 0.000007617 20 6 0.000002988 0.000002144 -0.000010580 21 6 -0.000002180 -0.000004038 -0.000003969 22 6 -0.000000616 0.000001156 -0.000003326 23 6 0.000001187 0.000000556 -0.000001959 24 6 -0.000004501 0.000001863 -0.000002214 25 6 -0.000000954 0.000005357 0.000003212 26 6 0.000000877 0.000001204 -0.000000429 27 6 0.000003110 -0.000000505 -0.000000093 28 6 -0.000003894 0.000001370 -0.000000026 29 6 0.000006280 0.000000326 0.000000149 30 6 -0.000001480 0.000001217 0.000003471 31 6 -0.000010050 0.000007829 -0.000004163 32 1 -0.000000176 0.000000512 0.000000492 33 1 -0.000001298 0.000000764 0.000000889 34 1 -0.000005526 -0.000023493 0.000043488 35 1 0.000000440 0.000003711 0.000002643 36 1 -0.000003100 0.000000303 -0.000000815 37 1 0.000000012 -0.000004013 0.000002567 38 1 -0.000000760 -0.000001500 0.000000010 39 1 0.000000177 -0.000000669 -0.000001057 40 1 0.000001797 -0.000003774 -0.000000343 41 1 -0.000001881 0.000000848 0.000000872 42 1 0.000000100 0.000000810 0.000000932 43 1 0.000000307 0.000001085 -0.000000725 44 1 -0.000001272 0.000000805 0.000004507 45 1 0.000002075 -0.000001088 0.000002313 46 1 0.000000706 0.000001961 -0.000001001 47 1 0.000000197 0.000000278 -0.000001517 48 1 -0.000000200 0.000002610 0.000000999 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043488 RMS 0.000007122 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049674 RMS 0.000004318 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= -5.82D-08 DEPred=-6.31D-08 R= 9.22D-01 Trust test= 9.22D-01 RLast= 3.92D-03 DXMaxT set to 1.06D-01 ITU= 0 0 0 1 0 0 0 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00186 0.00323 0.00349 0.00619 0.00795 Eigenvalues --- 0.00954 0.01066 0.01307 0.01597 0.01621 Eigenvalues --- 0.01802 0.01876 0.02047 0.02064 0.02079 Eigenvalues --- 0.02140 0.02147 0.02182 0.02183 0.02185 Eigenvalues --- 0.02192 0.02211 0.02218 0.02219 0.02236 Eigenvalues --- 0.02244 0.02257 0.02264 0.02268 0.02282 Eigenvalues --- 0.02400 0.02476 0.02505 0.02800 0.03174 Eigenvalues --- 0.04424 0.04688 0.04869 0.05146 0.05441 Eigenvalues --- 0.05578 0.05623 0.05847 0.05956 0.06525 Eigenvalues --- 0.07014 0.08329 0.08504 0.09599 0.12705 Eigenvalues --- 0.15302 0.15703 0.15878 0.15984 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16003 0.16005 Eigenvalues --- 0.16019 0.16052 0.16233 0.16725 0.18249 Eigenvalues --- 0.18958 0.19588 0.20877 0.22037 0.22360 Eigenvalues --- 0.22729 0.22917 0.23367 0.23452 0.23933 Eigenvalues --- 0.24251 0.24616 0.24841 0.24966 0.25008 Eigenvalues --- 0.25018 0.25165 0.25279 0.25846 0.26159 Eigenvalues --- 0.27436 0.27882 0.29287 0.30211 0.30846 Eigenvalues --- 0.31526 0.33374 0.34062 0.34402 0.34470 Eigenvalues --- 0.34528 0.34586 0.34700 0.34797 0.35325 Eigenvalues --- 0.35419 0.35452 0.35471 0.35485 0.35497 Eigenvalues --- 0.35661 0.35832 0.35938 0.36022 0.36407 Eigenvalues --- 0.39591 0.40018 0.41026 0.41736 0.42452 Eigenvalues --- 0.43038 0.43293 0.45515 0.46465 0.46574 Eigenvalues --- 0.46774 0.46910 0.47071 0.47547 0.47732 Eigenvalues --- 0.47967 0.48155 0.49822 0.51315 0.52514 Eigenvalues --- 0.53352 0.54325 0.55563 0.58471 0.59902 Eigenvalues --- 0.63313 0.66790 1.26462 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-4.22533926D-08. DIIS inversion failure, remove point 10. RFO-DIIS uses 9 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.26474 -0.05401 -0.18111 -0.03648 -0.01156 RFO-DIIS coefs: -0.13893 0.10266 0.03842 0.01626 0.00000 Iteration 1 RMS(Cart)= 0.00037574 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27906 -0.00000 0.00006 -0.00003 0.00003 3.27909 R2 3.23783 -0.00001 0.00002 -0.00004 -0.00002 3.23781 R3 2.55709 -0.00000 -0.00001 -0.00001 -0.00002 2.55708 R4 2.53667 0.00000 0.00003 -0.00001 0.00002 2.53669 R5 2.64913 0.00002 -0.00001 0.00005 0.00004 2.64916 R6 1.84567 0.00005 -0.00006 0.00011 0.00005 1.84572 R7 2.54816 0.00000 0.00003 -0.00001 0.00002 2.54819 R8 2.54157 -0.00001 -0.00003 0.00001 -0.00002 2.54155 R9 2.72920 -0.00001 -0.00000 0.00001 0.00000 2.72920 R10 2.49586 -0.00000 -0.00001 0.00000 -0.00001 2.49585 R11 2.56472 0.00000 -0.00000 0.00001 0.00001 2.56473 R12 2.49618 -0.00000 0.00002 -0.00001 0.00001 2.49619 R13 2.46434 -0.00001 -0.00005 0.00001 -0.00003 2.46430 R14 2.60304 -0.00000 0.00002 -0.00001 0.00001 2.60305 R15 2.19649 -0.00001 -0.00000 -0.00000 -0.00000 2.19649 R16 2.04433 -0.00000 0.00000 -0.00000 0.00000 2.04433 R17 2.04313 0.00000 0.00001 -0.00000 0.00000 2.04313 R18 2.93361 0.00000 -0.00007 0.00005 -0.00002 2.93359 R19 2.06228 0.00000 0.00001 -0.00001 0.00000 2.06229 R20 2.06254 0.00000 0.00001 -0.00000 0.00000 2.06255 R21 2.95549 0.00001 -0.00007 0.00011 0.00004 2.95552 R22 2.87914 0.00001 -0.00009 0.00007 -0.00001 2.87912 R23 2.89680 -0.00000 -0.00001 -0.00001 -0.00002 2.89677 R24 2.84058 -0.00000 -0.00002 0.00001 -0.00001 2.84057 R25 2.06661 0.00000 0.00001 -0.00001 -0.00000 2.06660 R26 2.06442 -0.00000 -0.00001 0.00000 -0.00001 2.06441 R27 2.06542 -0.00000 0.00002 -0.00001 0.00001 2.06543 R28 2.06500 -0.00000 -0.00000 -0.00000 -0.00000 2.06500 R29 2.59092 0.00000 -0.00001 0.00001 0.00000 2.59093 R30 2.04201 0.00000 -0.00001 0.00001 0.00000 2.04201 R31 2.77578 -0.00001 0.00001 -0.00002 -0.00001 2.77577 R32 2.70034 0.00000 0.00002 -0.00001 0.00001 2.70035 R33 2.64984 -0.00000 -0.00003 0.00002 -0.00001 2.64983 R34 2.64868 -0.00000 -0.00002 0.00001 -0.00001 2.64868 R35 2.61653 -0.00000 0.00001 -0.00001 0.00000 2.61654 R36 2.05053 -0.00000 0.00000 -0.00000 -0.00000 2.05053 R37 2.64918 -0.00000 -0.00003 0.00002 -0.00001 2.64916 R38 2.04967 0.00000 -0.00001 0.00000 -0.00000 2.04966 R39 2.64726 -0.00000 -0.00001 0.00001 -0.00000 2.64726 R40 2.61851 -0.00000 0.00001 -0.00001 -0.00000 2.61851 R41 2.04989 0.00000 -0.00001 0.00001 -0.00000 2.04988 R42 2.04891 0.00000 0.00000 -0.00000 -0.00000 2.04891 R43 2.63625 0.00000 -0.00000 0.00001 0.00000 2.63625 R44 2.63795 0.00001 -0.00002 0.00003 0.00001 2.63796 R45 2.61935 0.00000 -0.00002 0.00001 -0.00001 2.61934 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61877 -0.00000 -0.00000 -0.00000 -0.00000 2.61877 R48 2.62817 0.00000 0.00000 -0.00000 -0.00000 2.62817 R49 2.04873 -0.00000 -0.00000 0.00000 -0.00000 2.04873 R50 2.61716 -0.00000 0.00001 -0.00000 0.00001 2.61717 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56465 -0.00000 -0.00002 0.00000 -0.00001 1.56464 A2 1.85759 0.00001 -0.00008 0.00010 0.00003 1.85762 A3 1.91395 0.00000 -0.00000 0.00001 0.00000 1.91395 A4 2.11040 0.00000 -0.00003 0.00001 -0.00002 2.11038 A5 2.25823 -0.00000 0.00003 -0.00002 0.00001 2.25824 A6 1.78748 -0.00000 0.00000 -0.00001 -0.00001 1.78747 A7 1.78455 -0.00000 0.00000 -0.00001 -0.00001 1.78454 A8 1.96016 -0.00000 0.00004 -0.00003 0.00001 1.96017 A9 2.01052 0.00000 -0.00001 0.00001 0.00001 2.01052 A10 2.12142 -0.00000 0.00002 -0.00001 0.00001 2.12142 A11 2.15122 -0.00000 -0.00001 -0.00001 -0.00001 2.15121 A12 1.92827 0.00000 0.00000 0.00000 0.00001 1.92827 A13 2.14580 -0.00000 0.00002 -0.00002 -0.00000 2.14580 A14 2.20906 0.00000 -0.00002 0.00002 -0.00000 2.20906 A15 1.96615 -0.00000 -0.00001 0.00001 0.00000 1.96615 A16 1.89994 0.00000 -0.00003 0.00003 -0.00001 1.89993 A17 1.85819 -0.00000 -0.00003 0.00000 -0.00003 1.85815 A18 1.92871 0.00000 0.00000 0.00000 0.00000 1.92871 A19 1.91263 0.00000 0.00004 -0.00001 0.00003 1.91266 A20 1.89581 -0.00000 0.00004 -0.00004 0.00000 1.89581 A21 1.91777 -0.00000 -0.00000 -0.00002 -0.00002 1.91775 A22 1.92665 -0.00000 -0.00007 0.00002 -0.00004 1.92661 A23 1.87157 0.00000 -0.00005 0.00007 0.00002 1.87159 A24 1.90814 0.00000 0.00001 -0.00000 0.00000 1.90814 A25 1.91358 -0.00000 0.00006 -0.00004 0.00002 1.91360 A26 1.92590 -0.00000 0.00004 -0.00003 0.00002 1.92592 A27 1.94558 -0.00000 -0.00001 0.00001 -0.00000 1.94557 A28 1.92737 -0.00000 -0.00008 0.00005 -0.00003 1.92734 A29 1.88485 -0.00000 0.00003 -0.00002 0.00001 1.88486 A30 1.91090 0.00000 0.00001 0.00003 0.00004 1.91094 A31 1.90342 0.00000 -0.00000 0.00001 0.00001 1.90342 A32 1.89061 -0.00000 0.00005 -0.00007 -0.00002 1.89059 A33 1.92333 -0.00000 0.00003 0.00000 0.00003 1.92336 A34 1.92665 0.00000 -0.00002 0.00002 -0.00000 1.92665 A35 1.93068 -0.00000 -0.00000 -0.00003 -0.00004 1.93064 A36 1.89680 0.00000 -0.00001 0.00002 0.00001 1.89681 A37 1.89568 0.00000 0.00000 -0.00000 0.00000 1.89568 A38 1.88984 0.00000 0.00000 -0.00000 -0.00000 1.88984 A39 1.98237 0.00000 -0.00001 0.00002 0.00001 1.98237 A40 2.14274 0.00001 -0.00007 0.00007 0.00000 2.14274 A41 2.15780 -0.00002 0.00008 -0.00009 -0.00001 2.15780 A42 1.92749 0.00000 0.00002 0.00000 0.00002 1.92751 A43 2.10685 -0.00000 0.00002 -0.00003 -0.00001 2.10683 A44 2.24859 0.00000 -0.00004 0.00003 -0.00001 2.24858 A45 1.99001 -0.00000 -0.00003 0.00001 -0.00002 1.98999 A46 2.08831 -0.00000 0.00001 -0.00003 -0.00001 2.08829 A47 2.20476 0.00001 0.00002 0.00002 0.00004 2.20480 A48 2.11522 -0.00000 0.00004 -0.00002 0.00001 2.11523 A49 2.09288 0.00000 -0.00001 0.00001 0.00000 2.09289 A50 2.07508 -0.00000 -0.00003 0.00001 -0.00002 2.07507 A51 2.10853 0.00000 0.00001 -0.00001 0.00001 2.10853 A52 2.09837 0.00000 -0.00000 0.00003 0.00003 2.09840 A53 2.07614 -0.00000 -0.00001 -0.00002 -0.00003 2.07611 A54 2.09028 0.00000 0.00001 -0.00001 0.00001 2.09028 A55 2.09990 -0.00000 0.00000 -0.00001 -0.00001 2.09989 A56 2.09297 -0.00000 -0.00002 0.00002 0.00000 2.09297 A57 2.09377 -0.00000 0.00002 -0.00001 0.00001 2.09378 A58 2.09559 0.00000 0.00001 -0.00000 0.00001 2.09560 A59 2.09382 -0.00000 -0.00003 0.00001 -0.00001 2.09381 A60 2.09021 0.00000 0.00001 -0.00001 0.00001 2.09021 A61 2.09301 -0.00000 -0.00002 0.00002 -0.00000 2.09301 A62 2.09996 -0.00000 0.00001 -0.00001 -0.00000 2.09996 A63 2.10841 0.00000 0.00001 -0.00000 0.00001 2.10842 A64 2.08252 0.00000 -0.00004 0.00004 -0.00000 2.08251 A65 2.09223 -0.00000 0.00003 -0.00004 -0.00001 2.09222 A66 2.09987 -0.00000 0.00002 -0.00002 0.00000 2.09987 A67 2.14042 0.00000 -0.00003 0.00003 -0.00000 2.14042 A68 2.04280 -0.00000 0.00002 -0.00002 -0.00000 2.04279 A69 2.09460 -0.00000 -0.00002 0.00001 -0.00001 2.09460 A70 2.08653 -0.00000 0.00004 -0.00003 0.00002 2.08655 A71 2.10205 0.00000 -0.00003 0.00002 -0.00001 2.10204 A72 2.07031 0.00000 -0.00002 0.00002 -0.00000 2.07031 A73 2.07627 -0.00000 -0.00001 -0.00001 -0.00001 2.07625 A74 2.13661 0.00000 0.00002 -0.00001 0.00002 2.13662 A75 2.06268 0.00000 -0.00002 0.00001 -0.00001 2.06267 A76 2.10028 -0.00000 0.00002 -0.00001 0.00001 2.10029 A77 2.12022 -0.00000 0.00000 -0.00000 -0.00000 2.12022 A78 2.08244 -0.00000 0.00001 -0.00001 0.00000 2.08244 A79 2.11982 -0.00000 0.00001 -0.00001 -0.00000 2.11982 A80 2.08093 0.00000 -0.00002 0.00002 0.00000 2.08093 A81 2.08300 -0.00000 0.00000 -0.00000 0.00000 2.08300 A82 2.05293 0.00000 0.00001 -0.00001 0.00000 2.05294 A83 2.14725 -0.00000 -0.00001 0.00001 -0.00000 2.14725 A84 3.14098 0.00000 0.00010 -0.00007 0.00003 3.14100 A85 3.14252 -0.00000 -0.00009 -0.00004 -0.00013 3.14239 D1 0.00064 -0.00000 0.00000 -0.00004 -0.00004 0.00060 D2 3.11759 -0.00000 0.00010 -0.00005 0.00005 3.11764 D3 0.00685 -0.00000 0.00003 -0.00002 0.00001 0.00685 D4 -3.11227 0.00000 -0.00010 0.00006 -0.00004 -3.11231 D5 1.26800 -0.00000 0.00028 -0.00017 0.00011 1.26811 D6 -0.83784 0.00000 0.00032 -0.00017 0.00015 -0.83770 D7 -2.93646 -0.00000 0.00033 -0.00020 0.00014 -2.93632 D8 0.00272 0.00000 0.00004 0.00003 0.00006 0.00278 D9 3.11035 -0.00000 -0.00023 0.00006 -0.00016 3.11019 D10 -0.00375 -0.00000 -0.00006 -0.00010 -0.00017 -0.00392 D11 -3.13550 -0.00000 0.00003 0.00000 0.00004 -3.13546 D12 -3.10764 -0.00000 0.00023 -0.00015 0.00008 -3.10756 D13 0.04380 0.00000 0.00032 -0.00004 0.00029 0.04408 D14 -1.56733 -0.00000 -0.00004 -0.00008 -0.00012 -1.56745 D15 2.57024 -0.00000 -0.00001 -0.00011 -0.00012 2.57013 D16 0.52952 -0.00000 -0.00002 -0.00008 -0.00010 0.52942 D17 1.53288 -0.00000 -0.00036 -0.00003 -0.00039 1.53249 D18 -0.61274 -0.00000 -0.00033 -0.00006 -0.00039 -0.61313 D19 -2.65346 -0.00000 -0.00034 -0.00003 -0.00037 -2.65384 D20 -0.00092 0.00000 0.00000 0.00006 0.00006 -0.00086 D21 3.13322 -0.00000 -0.00004 -0.00003 -0.00007 3.13315 D22 -0.00123 -0.00000 -0.00004 -0.00012 -0.00015 -0.00139 D23 -3.13522 -0.00000 0.00000 -0.00002 -0.00002 -3.13524 D24 0.00293 0.00000 0.00006 0.00013 0.00019 0.00311 D25 3.13423 0.00000 -0.00004 0.00002 -0.00003 3.13421 D26 -0.00799 0.00000 -0.00003 0.00009 0.00006 -0.00794 D27 -3.12470 0.00000 -0.00013 0.00010 -0.00003 -3.12473 D28 0.01359 -0.00000 0.00006 -0.00011 -0.00005 0.01354 D29 3.14092 -0.00000 0.00004 -0.00006 -0.00002 3.14090 D30 0.92028 0.00000 0.00012 -0.00001 0.00011 0.92039 D31 3.03726 0.00000 0.00004 0.00000 0.00005 3.03731 D32 -1.13250 -0.00000 0.00014 -0.00006 0.00008 -1.13241 D33 3.04972 0.00000 0.00007 0.00003 0.00010 3.04982 D34 -1.11648 -0.00000 -0.00001 0.00005 0.00004 -1.11644 D35 0.99694 -0.00000 0.00009 -0.00001 0.00008 0.99702 D36 -1.14490 0.00000 0.00014 -0.00002 0.00013 -1.14477 D37 0.97208 0.00000 0.00007 -0.00000 0.00007 0.97215 D38 3.08551 -0.00000 0.00017 -0.00006 0.00010 3.08561 D39 -1.05115 -0.00000 0.00009 -0.00006 0.00003 -1.05113 D40 1.07714 -0.00000 0.00004 0.00002 0.00005 1.07719 D41 3.14146 -0.00000 0.00007 -0.00006 0.00001 3.14147 D42 3.12044 0.00000 0.00012 -0.00005 0.00007 3.12052 D43 -1.03446 0.00000 0.00007 0.00003 0.00010 -1.03436 D44 1.02987 -0.00000 0.00011 -0.00005 0.00006 1.02993 D45 1.01451 0.00000 0.00001 0.00002 0.00003 1.01455 D46 -3.14038 0.00000 -0.00004 0.00010 0.00006 -3.14032 D47 -1.07606 0.00000 -0.00000 0.00002 0.00002 -1.07604 D48 -0.01351 -0.00000 -0.00002 -0.00003 -0.00005 -0.01356 D49 -3.13892 -0.00000 0.00002 -0.00005 -0.00003 -3.13895 D50 2.06792 -0.00000 -0.00002 -0.00004 -0.00005 2.06787 D51 -1.05750 -0.00000 0.00003 -0.00006 -0.00003 -1.05753 D52 -2.11260 -0.00000 0.00006 -0.00008 -0.00002 -2.11262 D53 1.04517 -0.00000 0.00010 -0.00010 -0.00000 1.04517 D54 1.00624 -0.00000 0.00016 -0.00011 0.00005 1.00629 D55 3.10156 -0.00000 0.00015 -0.00007 0.00007 3.10163 D56 -1.09026 -0.00000 0.00014 -0.00009 0.00005 -1.09021 D57 -1.13154 -0.00000 0.00026 -0.00019 0.00006 -1.13147 D58 0.96378 0.00000 0.00025 -0.00016 0.00009 0.96387 D59 3.05515 0.00000 0.00024 -0.00017 0.00006 3.05521 D60 3.08581 -0.00000 0.00019 -0.00013 0.00006 3.08587 D61 -1.10206 0.00000 0.00018 -0.00010 0.00009 -1.10198 D62 0.98930 0.00000 0.00017 -0.00011 0.00006 0.98937 D63 2.36287 -0.00000 -0.00044 0.00004 -0.00040 2.36247 D64 -0.80585 0.00000 -0.00034 0.00004 -0.00030 -0.80615 D65 -1.77172 -0.00000 -0.00050 0.00010 -0.00039 -1.77212 D66 1.34275 0.00000 -0.00040 0.00010 -0.00030 1.34245 D67 0.30207 0.00000 -0.00046 0.00009 -0.00038 0.30169 D68 -2.86664 0.00000 -0.00036 0.00008 -0.00028 -2.86692 D69 -0.01285 0.00000 -0.00005 0.00008 0.00003 -0.01282 D70 -3.13905 -0.00000 -0.00003 0.00002 -0.00001 -3.13906 D71 3.10394 0.00000 0.00009 -0.00001 0.00007 3.10402 D72 -0.02226 -0.00000 0.00011 -0.00007 0.00004 -0.02222 D73 2.87315 0.00001 0.00050 0.00029 0.00079 2.87394 D74 -0.26987 0.00001 0.00050 0.00029 0.00079 -0.26909 D75 -0.28461 0.00001 0.00048 0.00035 0.00083 -0.28378 D76 2.85555 0.00001 0.00048 0.00035 0.00082 2.85637 D77 3.12976 0.00000 0.00002 0.00003 0.00005 3.12981 D78 -0.03060 0.00000 0.00002 0.00007 0.00009 -0.03052 D79 -0.01041 0.00000 0.00002 0.00003 0.00005 -0.01036 D80 3.11241 0.00000 0.00002 0.00007 0.00009 3.11250 D81 -3.13288 -0.00000 -0.00000 -0.00004 -0.00004 -3.13293 D82 0.00055 -0.00000 0.00002 -0.00007 -0.00005 0.00050 D83 0.00731 -0.00000 -0.00001 -0.00004 -0.00005 0.00726 D84 3.14074 -0.00000 0.00002 -0.00007 -0.00005 3.14069 D85 0.00628 -0.00000 -0.00002 -0.00000 -0.00002 0.00625 D86 3.13848 0.00000 -0.00002 0.00002 -0.00000 3.13847 D87 -3.11678 -0.00000 -0.00002 -0.00004 -0.00006 -3.11684 D88 0.01542 -0.00000 -0.00002 -0.00002 -0.00004 0.01538 D89 3.13930 0.00000 0.00001 -0.00001 0.00000 3.13930 D90 0.00107 -0.00000 0.00001 -0.00003 -0.00001 0.00105 D91 0.00707 -0.00000 0.00000 -0.00003 -0.00002 0.00705 D92 -3.13117 -0.00000 0.00001 -0.00004 -0.00004 -3.13120 D93 3.14083 -0.00000 0.00000 0.00000 0.00001 3.14084 D94 0.00272 -0.00000 -0.00001 0.00001 0.00000 0.00272 D95 -0.00412 0.00000 0.00000 0.00002 0.00002 -0.00410 D96 3.14095 0.00000 -0.00001 0.00003 0.00002 3.14097 D97 -0.00013 0.00000 -0.00001 0.00002 0.00001 -0.00012 D98 -3.13352 0.00000 -0.00003 0.00005 0.00001 -3.13351 D99 3.13797 0.00000 0.00001 0.00001 0.00001 3.13798 D100 0.00458 0.00000 -0.00002 0.00004 0.00001 0.00460 D101 -3.12618 0.00000 0.00000 0.00002 0.00003 -3.12615 D102 0.01436 0.00000 -0.00001 0.00004 0.00003 0.01440 D103 0.00012 0.00000 -0.00004 0.00005 0.00001 0.00013 D104 3.14066 0.00000 -0.00005 0.00006 0.00001 3.14067 D105 -0.01254 -0.00000 -0.00006 0.00003 -0.00002 -0.01256 D106 3.12614 -0.00000 0.00003 -0.00006 -0.00003 3.12611 D107 -3.13845 -0.00000 -0.00002 0.00001 -0.00000 -3.13845 D108 0.00023 -0.00000 0.00007 -0.00008 -0.00001 0.00022 D109 3.14107 -0.00000 -0.00001 -0.00000 -0.00001 3.14106 D110 -0.00039 0.00000 -0.00002 0.00002 0.00000 -0.00038 D111 0.00054 -0.00000 0.00000 -0.00002 -0.00002 0.00052 D112 -3.14092 0.00000 -0.00001 0.00000 -0.00000 -3.14092 D113 -3.14115 -0.00000 0.00003 -0.00003 -0.00000 -3.14115 D114 0.00015 0.00000 0.00001 0.00001 0.00001 0.00016 D115 0.00030 -0.00000 0.00004 -0.00006 -0.00002 0.00029 D116 -3.14158 -0.00000 0.00002 -0.00002 0.00000 -3.14158 D117 0.00004 0.00000 -0.00001 0.00002 0.00002 0.00006 D118 -3.14083 0.00000 -0.00001 0.00003 0.00001 -3.14082 D119 -3.14126 -0.00000 0.00001 -0.00002 -0.00000 -3.14126 D120 0.00106 0.00000 0.00001 -0.00001 -0.00000 0.00105 D121 3.13841 0.00000 0.00004 -0.00005 -0.00001 3.13840 D122 -0.00031 0.00000 -0.00005 0.00004 -0.00001 -0.00032 D123 -0.00389 0.00000 0.00004 -0.00005 -0.00000 -0.00389 D124 3.14058 -0.00000 -0.00004 0.00004 -0.00000 3.14057 Item Value Threshold Converged? Maximum Force 0.000050 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.002337 0.000006 NO RMS Displacement 0.000376 0.000004 NO Predicted change in Energy=-2.037380D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963920 7.974677 6.692240 2 9 0 -2.001189 10.812185 2.800722 3 9 0 2.381001 9.370190 -0.041507 4 8 0 1.081784 8.427893 4.472715 5 7 0 1.112888 11.200025 5.092921 6 7 0 2.115732 10.927749 5.952261 7 7 0 2.701753 12.610109 4.559881 8 7 0 -0.488292 7.381037 6.489984 9 7 0 3.763297 4.213817 11.974257 10 6 0 3.041863 11.798051 5.592773 11 6 0 1.479681 12.199893 4.271602 12 6 0 -0.110863 10.433341 5.113777 13 6 0 -0.055679 9.193637 4.181039 14 6 0 -1.351738 8.340418 4.376814 15 6 0 -1.362107 7.115964 3.454639 16 6 0 -1.474060 7.892547 5.806482 17 6 0 -2.183572 7.277227 8.048805 18 6 0 -0.863880 7.032777 7.768692 19 6 0 2.979557 4.694452 11.263090 20 6 0 0.123628 6.439450 8.679945 21 6 0 -0.114132 6.365095 10.059868 22 6 0 0.816273 5.791601 10.909927 23 6 0 2.015134 5.284679 10.389334 24 6 0 2.268179 5.360889 9.013620 25 6 0 1.328135 5.933723 8.172064 26 6 0 0.065525 9.648074 2.731883 27 6 0 1.182077 9.294304 1.974054 28 6 0 1.294623 9.726495 0.661878 29 6 0 0.328346 10.511053 0.052616 30 6 0 -0.790260 10.871166 0.796441 31 6 0 -0.900753 10.438718 2.107492 32 1 0 3.995585 11.851882 6.100547 33 1 0 0.833020 12.594273 3.500082 34 1 0 0.907286 7.988340 5.327299 35 1 0 -2.211713 8.973119 4.139972 36 1 0 -2.733615 7.069386 8.955404 37 1 0 -1.027257 6.774186 10.479713 38 1 0 0.625370 5.740913 11.976426 39 1 0 3.196342 4.968929 8.611668 40 1 0 1.518774 5.986886 7.106043 41 1 0 1.957140 8.682509 2.418502 42 1 0 0.450867 10.830248 -0.976202 43 1 0 -1.578887 11.482921 0.372401 44 1 0 -0.940335 11.085247 4.834554 45 1 0 -0.254917 10.108637 6.145806 46 1 0 -0.479138 6.499032 3.636810 47 1 0 -2.254713 6.511384 3.634465 48 1 0 -1.362202 7.423881 2.406169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911437 0.000000 3 F 8.709706 5.418599 0.000000 4 O 4.636746 4.240889 4.791043 0.000000 5 N 5.438846 3.886139 5.596317 2.840834 0.000000 6 N 5.922083 5.186000 6.198517 3.083404 1.348442 7 N 7.624567 5.333370 5.636731 4.485847 2.190196 8 N 2.553830 5.260446 7.406076 2.762322 4.370381 9 N 9.343406 12.685484 13.148289 9.012329 10.157980 10 C 7.203919 5.848064 6.170604 4.056403 2.080489 11 C 6.592232 4.025627 5.236650 3.798256 1.344931 12 C 4.083688 3.011159 5.823799 2.419749 1.444232 13 C 4.031111 2.882705 4.878368 1.401878 2.494528 14 C 2.845012 3.002580 5.874976 2.436982 3.842466 15 C 3.712850 3.807636 5.596019 2.954698 5.048676 16 C 1.735222 4.223358 7.158485 2.932213 4.259211 17 C 1.713374 6.330211 9.522025 4.977449 5.915424 18 C 2.540884 6.344929 8.774506 4.073748 5.332290 19 C 8.183977 11.569191 12.248050 7.978053 9.158489 20 C 3.980056 7.628953 9.473579 4.751080 6.042222 21 C 4.696059 8.719679 10.830239 6.074672 7.039367 22 C 6.069972 9.945027 11.627062 6.961194 7.948370 23 C 6.759850 10.211328 11.208377 6.764415 7.991080 24 C 6.292500 9.302916 9.903663 5.606591 7.127558 25 C 4.977661 7.983427 8.965522 4.468418 6.104210 26 C 5.259488 2.373015 3.623582 2.356294 3.013307 27 C 6.418098 3.622227 2.346415 2.646514 3.655666 28 C 7.587445 4.076243 1.342357 4.031643 4.673164 29 C 7.833060 3.615177 2.350281 4.944138 5.147317 30 C 6.919168 2.342428 3.607213 4.794697 4.710611 31 C 5.598934 1.353147 4.065693 3.683497 3.680643 32 H 7.988587 6.923230 6.818395 4.781608 3.122526 33 H 6.778443 3.420188 5.033270 4.285630 2.135273 34 H 4.104812 4.776706 5.736325 0.976714 3.226783 35 H 2.841966 2.284749 6.223782 3.354864 4.113416 36 H 2.448368 7.240518 10.601764 6.041300 6.839337 37 H 4.420045 8.730458 11.360086 6.577753 7.292860 38 H 6.767225 10.807875 12.676143 7.983348 8.798989 39 H 7.118115 9.742950 9.742347 5.793679 7.453114 40 H 4.921087 7.362706 7.954725 3.617166 5.603054 41 H 6.556118 4.511096 2.589249 2.247413 3.768709 42 H 8.866794 4.503116 2.594387 5.988327 6.116311 43 H 7.359786 2.554402 4.507291 5.764108 5.441415 44 H 4.149884 2.310075 6.143994 3.358782 2.072595 45 H 3.491572 3.838494 6.765812 2.722298 2.042201 46 H 4.205630 4.649621 5.473021 2.618343 5.172441 47 H 3.463262 4.388199 6.570799 3.938005 5.954090 48 H 4.608610 3.470531 4.877582 3.354358 5.253948 6 7 8 9 10 6 N 0.000000 7 N 2.261078 0.000000 8 N 4.432748 6.422218 0.000000 9 N 9.168195 11.251558 7.627879 0.000000 10 C 1.320749 1.357194 5.725121 9.938029 0.000000 11 C 2.201710 1.320925 5.658225 11.327983 2.085038 12 C 2.430065 3.599434 3.369416 10.037818 3.468653 13 C 3.295359 4.406725 2.967137 10.005870 4.286109 14 C 4.604309 5.890209 2.476174 10.045574 5.721671 15 C 5.732642 6.922583 3.169722 10.357418 6.774106 16 C 4.703223 6.422369 1.304054 8.888443 5.974295 17 C 6.017127 8.029857 2.305357 7.756217 7.333152 18 C 5.229561 7.356414 1.377477 6.858869 6.534316 19 C 8.234385 10.376310 6.482766 1.162332 9.089418 20 C 5.617256 7.854851 2.461089 5.390095 6.838227 21 C 6.531657 8.785173 3.730443 4.829838 7.709233 22 C 7.255829 9.506322 4.874842 3.508156 8.324832 23 C 7.179274 9.387006 5.085940 2.591293 8.153845 24 C 6.354926 8.519093 4.248278 3.509490 7.330610 25 C 5.521606 7.714196 2.867667 4.831642 6.631738 26 C 4.026381 4.366340 4.423742 11.341347 4.654641 27 C 4.400680 4.471072 5.181154 11.509913 4.777309 28 C 5.486838 5.048730 6.530451 12.823958 5.626537 29 C 6.178527 5.509496 7.204416 13.913288 6.301816 30 C 5.918654 5.420476 6.684955 13.784003 6.208791 31 C 4.911271 4.869005 5.359643 12.564068 5.434997 32 H 2.099967 2.150014 6.343917 9.638177 1.081813 33 H 3.230455 2.148393 6.153310 12.273150 3.145205 34 H 3.238988 5.016950 1.915278 8.160017 4.375020 35 H 5.082494 6.127493 3.320762 10.942016 6.139294 36 H 6.886363 8.919834 3.349163 7.712174 8.186801 37 H 6.901325 9.110868 4.071448 5.633699 8.104268 38 H 8.087954 10.319997 5.833634 3.489788 9.125754 39 H 6.614204 8.663095 4.888388 3.492654 7.468233 40 H 5.108786 7.193709 2.520218 5.646341 6.195113 41 H 4.189714 4.534975 4.924524 10.702516 4.578125 42 H 7.126351 6.235592 8.277863 14.915218 7.127505 43 H 6.715152 6.093392 7.445783 14.696322 6.978748 44 H 3.257854 3.957961 4.082397 10.968868 4.115931 45 H 2.515627 4.185022 2.759117 9.212263 3.745494 46 H 5.631003 6.950927 2.986406 9.629822 6.656038 47 H 6.631534 7.913116 3.468505 10.537903 7.735473 48 H 6.078477 6.931894 4.176494 11.319168 6.977363 11 12 13 14 15 11 C 0.000000 12 C 2.521863 0.000000 13 C 3.376848 1.552389 0.000000 14 C 4.787854 2.542285 1.563995 0.000000 15 C 5.881286 3.914504 2.559519 1.532907 0.000000 16 C 5.443682 2.965431 2.519267 1.503164 2.479270 17 C 7.205506 4.782423 4.812501 3.912267 4.669815 18 C 6.664908 4.379434 4.265414 3.667801 4.343524 19 C 10.366397 8.961005 8.922487 8.914818 9.256656 20 C 7.379368 5.359451 5.278054 4.930246 5.474386 21 C 8.371925 6.404253 6.524163 6.142530 6.763897 22 C 9.250603 7.483360 7.590262 7.340184 7.879124 23 C 9.248434 7.672033 7.623067 7.538154 7.927759 24 C 8.359452 6.826301 6.591215 6.594040 6.867426 25 C 7.382510 5.627646 5.335753 5.232382 5.557805 26 C 3.298840 2.514194 1.523567 2.534640 2.995345 27 C 3.716146 3.581475 2.532382 3.619858 3.661990 28 C 4.379732 4.721697 3.806803 4.767094 4.655384 29 C 4.688027 5.080777 4.350510 5.121819 5.094902 30 C 4.358312 4.392341 3.848274 4.420296 4.636224 31 C 3.667639 3.108328 2.562026 3.123471 3.615017 32 H 3.129845 4.455209 5.211863 6.625368 7.624606 33 H 1.081180 2.857369 3.580197 4.861801 5.901908 34 H 4.379419 2.657113 1.921966 2.475999 3.068882 35 H 4.904670 2.737538 2.167671 1.093600 2.154190 36 H 8.124774 5.740480 5.871826 4.948594 5.669358 37 H 8.617638 6.559152 6.816965 6.309021 7.041350 38 H 10.090222 8.346069 8.552964 8.271667 8.857860 39 H 8.606389 7.282351 6.932119 7.070075 7.210005 40 H 6.829131 5.137684 4.617120 4.607347 4.786130 41 H 4.004240 3.821852 2.723826 3.860141 3.813796 42 H 5.520310 6.128696 5.434355 6.172796 6.059301 43 H 5.007260 5.073200 4.697521 5.095316 5.349533 44 H 2.723201 1.091316 2.188123 2.812981 4.223419 45 H 3.300730 1.091453 2.176518 2.731108 4.174248 46 H 6.061332 4.218512 2.781439 2.167889 1.092440 47 H 6.834528 4.708100 3.511265 2.170671 1.092978 48 H 5.862288 4.237197 2.826518 2.173383 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.431056 0.000000 18 C 2.227508 1.371060 0.000000 19 C 7.735444 6.607591 5.696542 0.000000 20 C 3.594564 2.534438 1.468874 4.227764 0.000000 21 C 4.719514 3.026375 2.501482 3.716141 1.402229 22 C 5.975345 4.403654 3.772372 2.451175 2.423279 23 C 6.322814 5.203600 4.267591 1.428961 2.798804 24 C 5.540702 4.941791 3.762293 2.451594 2.423578 25 C 4.157555 3.761951 2.485067 3.717181 1.401620 26 C 3.860746 6.240914 5.750914 10.286469 6.758557 27 C 4.869034 7.231790 6.548150 10.520255 7.364746 28 C 6.123392 8.524285 7.900763 11.855217 8.744444 29 C 6.573600 8.983674 8.547376 12.904902 9.542048 30 C 5.868583 8.213068 7.959330 12.724546 9.089826 31 C 4.527052 6.851266 6.606889 11.483831 7.761485 32 H 6.758686 7.931277 7.044209 8.883298 7.137210 33 H 5.722616 7.619822 7.213234 11.281804 8.075647 34 H 2.430967 4.179195 3.163942 7.097720 3.775370 35 H 2.118731 4.260964 4.330033 9.797708 5.699531 36 H 3.489954 1.080586 2.214844 6.603489 2.938798 37 H 4.825915 2.738509 2.728223 4.581870 2.162348 38 H 6.863333 5.067210 4.646698 2.673224 3.406829 39 H 6.182982 5.881201 4.632006 2.674392 3.407149 40 H 3.778552 4.032511 2.685151 4.591875 2.151375 41 H 4.886265 7.128858 6.269314 9.755854 6.899185 42 H 7.638078 10.050620 9.624059 13.922735 10.612604 43 H 6.513909 8.773863 8.661416 13.618731 9.866633 44 H 3.379769 5.135958 5.003750 9.875925 6.123927 45 H 2.551962 3.918928 3.530653 8.121688 4.475276 46 H 2.763916 4.793368 4.183941 8.566168 5.079379 47 H 2.689737 4.480845 4.392960 9.428401 5.578400 48 H 3.434282 5.703989 5.399809 10.234535 6.522044 21 22 23 24 25 21 C 0.000000 22 C 1.384611 0.000000 23 C 2.410315 1.401875 0.000000 24 C 2.788991 2.426834 1.400867 0.000000 25 C 2.414543 2.788923 2.410293 1.385655 0.000000 26 C 8.031787 9.072839 9.026447 7.917819 6.707172 27 C 8.697173 9.604820 9.358847 8.136760 7.051962 28 C 10.079972 10.987935 10.717848 9.474066 8.413628 29 C 10.841119 11.848734 11.705041 10.516023 9.374272 30 C 10.323415 11.430902 11.450007 10.355638 9.125007 31 C 8.969586 10.100828 10.181131 9.138987 7.876672 32 H 7.916491 8.364518 8.089749 7.321401 6.814035 33 H 9.095634 10.058948 10.113820 9.207640 8.150797 34 H 5.106411 5.999973 5.844768 4.726996 3.534297 35 H 6.800500 8.069885 8.397937 7.541225 6.166540 36 H 2.928747 4.249070 5.271807 5.285858 4.289657 37 H 1.085091 2.132876 3.388649 3.873853 3.402865 38 H 2.147012 1.084635 2.158345 3.409026 3.873528 39 H 3.873732 3.409327 2.157555 1.084751 2.148087 40 H 3.396249 3.873135 3.394034 2.142972 1.084238 41 H 8.249306 9.042301 8.665031 7.390905 6.407413 42 H 11.918542 12.915167 12.742671 11.533128 10.413276 43 H 11.053718 12.213409 12.315605 11.267203 10.003955 44 H 7.089877 8.247333 8.557860 7.779937 6.543938 45 H 5.417916 6.517752 6.814046 6.093560 4.903231 46 H 6.434815 7.421373 7.300180 6.144364 4.914706 47 H 6.774164 7.929778 8.084841 7.121482 5.810361 48 H 7.826738 8.928829 8.928242 7.816266 6.534832 26 27 28 29 30 26 C 0.000000 27 C 1.395044 0.000000 28 C 2.408683 1.386096 0.000000 29 C 2.827062 2.429251 1.385793 0.000000 30 C 2.444230 2.786284 2.382250 1.390769 0.000000 31 C 1.395950 2.380267 2.723368 2.395503 1.384945 32 H 5.625837 5.611149 6.433630 7.198885 7.211079 33 H 3.139947 3.652452 4.061112 4.059498 3.593578 34 H 3.193660 3.609059 4.993733 5.875503 5.632142 35 H 2.761176 4.038833 4.995909 5.052091 4.099062 36 H 7.295000 8.307957 9.595285 10.023986 9.208628 37 H 8.335603 9.142122 10.511763 11.159131 10.516994 38 H 10.051910 10.629391 12.014648 12.845999 12.382066 39 H 8.140533 8.174598 9.457808 10.592352 10.573891 40 H 5.886383 6.114711 7.454004 8.463807 8.306558 41 H 2.146795 1.082843 2.148154 3.404990 3.869045 42 H 3.910999 3.405554 2.147906 1.084141 2.164332 43 H 3.411438 3.870176 3.380220 2.164331 1.084429 44 H 2.738328 3.986799 4.924679 4.980580 4.046567 45 H 3.459721 4.486826 5.711443 6.134257 5.429894 46 H 3.321448 3.652114 4.734234 5.440109 5.223031 47 H 4.004621 4.723678 5.636577 5.958120 5.404323 48 H 2.662992 3.187249 3.924703 4.234122 3.847351 31 32 33 34 35 31 C 0.000000 32 H 6.474230 0.000000 33 H 3.097046 4.161176 0.000000 34 H 4.431762 5.006243 4.955690 0.000000 35 H 2.827998 7.117702 4.774162 3.479610 0.000000 36 H 7.848928 8.735251 8.544343 5.221472 5.204321 37 H 9.139961 8.377890 9.276277 5.635956 6.813997 38 H 11.036045 9.122951 10.902297 7.024336 8.939027 39 H 9.434463 7.370180 9.479424 5.014350 8.079397 40 H 7.117473 6.445447 7.558490 2.746573 5.624206 41 H 3.368761 5.268553 4.211337 3.169411 4.519651 42 H 3.389592 7.980548 4.826483 6.929566 6.059166 43 H 2.135595 8.001408 4.103021 6.553180 4.571014 44 H 2.802933 5.153035 2.683797 3.639688 2.561236 45 H 4.102931 4.594313 3.789703 2.552710 3.023545 46 H 4.247081 7.399064 6.236379 2.645366 3.062041 47 H 4.425924 8.583048 6.823027 3.878830 2.513468 48 H 3.064536 7.871563 5.722639 3.741950 2.475455 36 37 38 39 40 36 H 0.000000 37 H 2.307015 0.000000 38 H 4.708948 2.457433 0.000000 39 H 6.300354 4.958562 4.304353 0.000000 40 H 4.761802 4.299275 4.957752 2.473333 0.000000 41 H 8.205877 8.805194 10.088632 7.326773 5.425088 42 H 11.087010 12.242323 13.917699 11.568057 9.482682 43 H 9.720114 11.163971 13.133270 11.537783 9.227342 44 H 6.026972 7.103564 9.056471 8.293855 6.099193 45 H 4.824399 5.522484 7.338122 6.663952 4.588776 46 H 5.804775 6.870333 8.446530 6.371780 4.036028 47 H 5.371508 6.959392 8.858714 7.540937 5.154237 48 H 6.700666 8.106566 9.918298 8.081790 5.696823 41 42 43 44 45 41 H 0.000000 42 H 4.290181 0.000000 43 H 4.953012 2.522818 0.000000 44 H 4.472786 5.980414 4.525119 0.000000 45 H 4.562875 7.193181 6.080605 1.772836 0.000000 46 H 3.491030 6.395640 6.058462 4.762421 4.401658 47 H 4.892040 6.872481 5.984479 4.907955 4.821437 48 H 3.549975 5.131372 4.545214 4.413686 4.734858 46 47 48 46 H 0.000000 47 H 1.775620 0.000000 48 H 1.774719 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305682 0.0724263 0.0656207 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9731418384 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= -0.000749 0.000042 0.000090 Rot= 1.000000 0.000002 -0.000010 0.000017 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 1261. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 3613 3366. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1638. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2404 71. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865833 A.U. after 6 cycles NFock= 6 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 0.000011366 -0.000006822 0.000002630 2 9 0.000000526 -0.000001331 0.000001555 3 9 -0.000005495 0.000002775 0.000002349 4 8 0.000008236 0.000009619 -0.000020968 5 7 0.000003309 -0.000011423 0.000004999 6 7 -0.000002122 -0.000002279 0.000000504 7 7 0.000002397 -0.000011756 -0.000009628 8 7 0.000009567 -0.000004876 -0.000000472 9 7 -0.000003477 -0.000001879 -0.000003731 10 6 -0.000005598 0.000010281 0.000005594 11 6 0.000001427 0.000012617 0.000004790 12 6 0.000003271 0.000009946 -0.000004215 13 6 0.000007850 -0.000005064 0.000003239 14 6 0.000005885 -0.000007292 -0.000003526 15 6 -0.000006311 -0.000000210 0.000002039 16 6 -0.000032550 0.000008390 0.000002850 17 6 0.000000025 0.000008129 -0.000002507 18 6 0.000000945 -0.000005130 0.000004266 19 6 0.000002340 0.000001597 0.000003206 20 6 0.000002153 0.000001138 -0.000009508 21 6 -0.000000518 -0.000003981 0.000004170 22 6 -0.000007458 0.000003439 -0.000001828 23 6 0.000004575 -0.000005455 -0.000002426 24 6 -0.000003799 0.000000739 -0.000002571 25 6 0.000001716 0.000003295 0.000000516 26 6 0.000000039 0.000002261 -0.000003287 27 6 0.000000671 -0.000000956 0.000001982 28 6 0.000005872 0.000000551 -0.000008885 29 6 0.000002733 -0.000000138 0.000002121 30 6 -0.000001667 0.000000879 0.000005892 31 6 -0.000003966 0.000004720 -0.000007126 32 1 -0.000000147 -0.000001206 0.000000319 33 1 0.000000828 -0.000000300 0.000000658 34 1 -0.000004759 -0.000009630 0.000022335 35 1 0.000000653 0.000004864 0.000000369 36 1 -0.000003737 0.000000749 -0.000001567 37 1 0.000000501 -0.000003088 0.000001688 38 1 -0.000001037 -0.000001626 0.000000663 39 1 0.000001125 -0.000001092 -0.000001860 40 1 0.000002517 -0.000003720 0.000000774 41 1 -0.000001935 0.000000786 0.000002780 42 1 0.000000760 0.000000960 0.000000397 43 1 0.000000247 0.000001102 -0.000000132 44 1 -0.000002056 -0.000000234 0.000004622 45 1 0.000000630 -0.000002847 -0.000000666 46 1 0.000002221 0.000001817 0.000000100 47 1 0.000002239 0.000000984 -0.000001381 48 1 0.000000008 0.000000698 -0.000001122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032550 RMS 0.000005726 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024790 RMS 0.000002976 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= -2.26D-08 DEPred=-2.04D-08 R= 1.11D+00 Trust test= 1.11D+00 RLast= 2.08D-03 DXMaxT set to 1.06D-01 ITU= 0 0 0 0 1 0 0 0 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00168 0.00322 0.00341 0.00426 0.00779 Eigenvalues --- 0.00953 0.01017 0.01316 0.01623 0.01636 Eigenvalues --- 0.01802 0.01875 0.02044 0.02060 0.02078 Eigenvalues --- 0.02139 0.02147 0.02182 0.02182 0.02186 Eigenvalues --- 0.02194 0.02211 0.02218 0.02219 0.02236 Eigenvalues --- 0.02244 0.02260 0.02268 0.02274 0.02285 Eigenvalues --- 0.02421 0.02497 0.02509 0.03160 0.03842 Eigenvalues --- 0.04476 0.04715 0.05120 0.05247 0.05481 Eigenvalues --- 0.05605 0.05653 0.05936 0.05981 0.06564 Eigenvalues --- 0.07028 0.08373 0.08497 0.09654 0.12736 Eigenvalues --- 0.15363 0.15713 0.15924 0.15979 0.15997 Eigenvalues --- 0.16000 0.16001 0.16003 0.16004 0.16005 Eigenvalues --- 0.16024 0.16034 0.16399 0.16753 0.18254 Eigenvalues --- 0.18999 0.19594 0.21011 0.22037 0.22430 Eigenvalues --- 0.22745 0.22914 0.23333 0.23580 0.23945 Eigenvalues --- 0.24205 0.24595 0.24720 0.24963 0.24989 Eigenvalues --- 0.25028 0.25236 0.25435 0.25826 0.26244 Eigenvalues --- 0.27317 0.28041 0.29308 0.30262 0.30993 Eigenvalues --- 0.31847 0.33320 0.34178 0.34391 0.34481 Eigenvalues --- 0.34535 0.34606 0.34755 0.34802 0.35325 Eigenvalues --- 0.35419 0.35452 0.35481 0.35492 0.35548 Eigenvalues --- 0.35670 0.35847 0.35937 0.36038 0.36432 Eigenvalues --- 0.39723 0.39953 0.41042 0.41738 0.42467 Eigenvalues --- 0.43083 0.43414 0.45507 0.46544 0.46737 Eigenvalues --- 0.46862 0.46983 0.47131 0.47550 0.47778 Eigenvalues --- 0.48022 0.48224 0.50508 0.51346 0.52496 Eigenvalues --- 0.52835 0.54188 0.54723 0.57486 0.60359 Eigenvalues --- 0.64087 0.68115 1.26407 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-3.19614145D-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: 2.09674 -1.02183 -0.07491 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00052321 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27909 -0.00001 0.00004 -0.00003 0.00001 3.27910 R2 3.23781 -0.00000 -0.00002 -0.00000 -0.00003 3.23778 R3 2.55708 -0.00000 -0.00002 0.00000 -0.00002 2.55706 R4 2.53669 -0.00001 0.00002 -0.00001 0.00001 2.53670 R5 2.64916 0.00000 0.00004 -0.00002 0.00003 2.64919 R6 1.84572 0.00002 0.00005 0.00000 0.00005 1.84578 R7 2.54819 -0.00000 0.00003 -0.00001 0.00002 2.54820 R8 2.54155 0.00001 -0.00003 0.00001 -0.00002 2.54153 R9 2.72920 -0.00000 0.00001 -0.00001 -0.00000 2.72920 R10 2.49585 0.00000 -0.00001 0.00000 -0.00001 2.49585 R11 2.56473 -0.00000 0.00001 -0.00000 0.00000 2.56473 R12 2.49619 -0.00001 0.00001 -0.00001 0.00000 2.49619 R13 2.46430 0.00001 -0.00004 0.00002 -0.00002 2.46428 R14 2.60305 -0.00000 0.00002 0.00000 0.00002 2.60307 R15 2.19649 -0.00000 -0.00000 -0.00000 -0.00000 2.19649 R16 2.04433 -0.00000 0.00000 -0.00000 -0.00000 2.04433 R17 2.04313 -0.00000 0.00000 -0.00000 0.00000 2.04314 R18 2.93359 0.00000 -0.00003 0.00000 -0.00002 2.93357 R19 2.06229 0.00000 0.00001 0.00000 0.00001 2.06230 R20 2.06255 -0.00000 0.00000 -0.00000 0.00000 2.06255 R21 2.95552 0.00001 0.00004 -0.00001 0.00003 2.95555 R22 2.87912 0.00001 -0.00002 -0.00000 -0.00002 2.87910 R23 2.89677 -0.00000 -0.00002 -0.00000 -0.00003 2.89675 R24 2.84057 0.00000 -0.00001 0.00001 -0.00000 2.84057 R25 2.06660 0.00000 -0.00000 0.00001 0.00001 2.06661 R26 2.06441 0.00000 -0.00001 0.00000 -0.00000 2.06441 R27 2.06543 -0.00000 0.00001 -0.00001 0.00000 2.06543 R28 2.06500 0.00000 -0.00000 0.00000 -0.00000 2.06500 R29 2.59093 0.00000 0.00000 0.00000 0.00001 2.59094 R30 2.04201 0.00000 0.00000 -0.00000 0.00000 2.04201 R31 2.77577 -0.00000 -0.00002 0.00001 -0.00001 2.77576 R32 2.70035 -0.00000 0.00001 -0.00000 0.00001 2.70035 R33 2.64983 0.00001 -0.00001 0.00001 -0.00000 2.64983 R34 2.64868 0.00000 -0.00001 0.00000 -0.00000 2.64868 R35 2.61654 -0.00001 0.00000 -0.00001 -0.00000 2.61653 R36 2.05053 -0.00000 -0.00000 -0.00000 -0.00000 2.05052 R37 2.64916 0.00000 -0.00002 0.00001 -0.00001 2.64915 R38 2.04966 0.00000 -0.00000 0.00000 0.00000 2.04966 R39 2.64726 0.00000 -0.00000 -0.00000 -0.00000 2.64725 R40 2.61851 -0.00000 -0.00000 -0.00000 -0.00000 2.61850 R41 2.04988 0.00000 -0.00000 0.00000 0.00000 2.04988 R42 2.04891 -0.00000 -0.00000 -0.00000 -0.00000 2.04891 R43 2.63625 -0.00000 0.00000 -0.00000 0.00000 2.63625 R44 2.63796 0.00000 0.00001 -0.00000 0.00001 2.63797 R45 2.61934 0.00000 -0.00001 0.00001 -0.00000 2.61934 R46 2.04628 -0.00000 -0.00000 0.00000 -0.00000 2.04628 R47 2.61877 -0.00000 -0.00001 -0.00000 -0.00001 2.61876 R48 2.62817 0.00000 -0.00000 0.00001 0.00001 2.62818 R49 2.04873 0.00000 -0.00000 0.00000 -0.00000 2.04873 R50 2.61717 -0.00000 0.00001 -0.00001 0.00000 2.61717 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56464 0.00000 -0.00002 0.00001 -0.00001 1.56463 A2 1.85762 -0.00000 0.00003 -0.00006 -0.00003 1.85759 A3 1.91395 0.00000 -0.00000 0.00001 0.00001 1.91396 A4 2.11038 0.00000 -0.00002 0.00000 -0.00002 2.11036 A5 2.25824 -0.00000 0.00001 -0.00001 0.00001 2.25825 A6 1.78747 -0.00000 -0.00000 -0.00001 -0.00002 1.78746 A7 1.78454 -0.00000 -0.00001 -0.00000 -0.00001 1.78453 A8 1.96017 -0.00000 0.00001 0.00001 0.00002 1.96019 A9 2.01052 0.00000 0.00000 0.00001 0.00001 2.01054 A10 2.12142 -0.00000 0.00001 -0.00001 0.00000 2.12143 A11 2.15121 -0.00000 -0.00002 0.00000 -0.00002 2.15119 A12 1.92827 -0.00000 0.00001 -0.00000 0.00000 1.92828 A13 2.14580 0.00000 -0.00000 0.00001 0.00000 2.14581 A14 2.20906 0.00000 -0.00001 -0.00000 -0.00001 2.20905 A15 1.96615 -0.00000 0.00001 -0.00001 -0.00000 1.96615 A16 1.89993 0.00000 -0.00001 0.00002 0.00001 1.89994 A17 1.85815 0.00000 -0.00004 0.00000 -0.00004 1.85812 A18 1.92871 0.00000 0.00000 0.00001 0.00002 1.92873 A19 1.91266 -0.00000 0.00003 -0.00002 0.00001 1.91267 A20 1.89581 -0.00000 0.00001 -0.00001 0.00000 1.89581 A21 1.91775 -0.00000 -0.00002 0.00002 -0.00001 1.91775 A22 1.92661 0.00000 -0.00005 0.00003 -0.00002 1.92659 A23 1.87159 0.00000 0.00002 -0.00001 0.00001 1.87160 A24 1.90814 0.00000 0.00000 -0.00001 -0.00000 1.90814 A25 1.91360 0.00000 0.00003 -0.00001 0.00001 1.91361 A26 1.92592 -0.00000 0.00002 -0.00002 0.00001 1.92593 A27 1.94557 -0.00000 0.00000 -0.00001 -0.00001 1.94557 A28 1.92734 0.00000 -0.00004 0.00002 -0.00002 1.92732 A29 1.88486 -0.00000 0.00001 -0.00003 -0.00001 1.88484 A30 1.91094 -0.00000 0.00005 -0.00002 0.00003 1.91097 A31 1.90342 0.00000 0.00000 0.00001 0.00002 1.90344 A32 1.89059 -0.00000 -0.00002 0.00002 -0.00000 1.89058 A33 1.92336 -0.00000 0.00004 -0.00003 0.00001 1.92337 A34 1.92665 0.00000 -0.00000 0.00001 0.00001 1.92666 A35 1.93064 0.00000 -0.00004 0.00002 -0.00002 1.93062 A36 1.89681 0.00000 0.00001 0.00000 0.00001 1.89681 A37 1.89568 0.00000 0.00000 -0.00001 -0.00000 1.89568 A38 1.88984 -0.00000 -0.00000 0.00000 -0.00000 1.88984 A39 1.98237 -0.00000 0.00001 -0.00001 -0.00000 1.98237 A40 2.14274 0.00001 -0.00000 0.00003 0.00003 2.14277 A41 2.15780 -0.00001 -0.00000 -0.00002 -0.00002 2.15777 A42 1.92751 0.00000 0.00003 -0.00000 0.00003 1.92754 A43 2.10683 -0.00000 -0.00002 -0.00002 -0.00003 2.10680 A44 2.24858 0.00000 -0.00001 0.00002 0.00001 2.24859 A45 1.98999 -0.00000 -0.00003 -0.00001 -0.00004 1.98996 A46 2.08829 -0.00000 -0.00002 0.00000 -0.00001 2.08828 A47 2.20480 0.00000 0.00004 0.00001 0.00005 2.20485 A48 2.11523 -0.00000 0.00002 -0.00001 0.00001 2.11524 A49 2.09289 0.00000 0.00000 0.00001 0.00002 2.09291 A50 2.07507 -0.00000 -0.00002 -0.00001 -0.00003 2.07504 A51 2.10853 0.00000 0.00001 0.00000 0.00001 2.10855 A52 2.09840 0.00000 0.00003 0.00000 0.00003 2.09843 A53 2.07611 -0.00000 -0.00004 -0.00001 -0.00005 2.07606 A54 2.09028 -0.00000 0.00001 0.00000 0.00001 2.09029 A55 2.09989 -0.00000 -0.00001 0.00000 -0.00001 2.09989 A56 2.09297 0.00000 -0.00000 -0.00000 -0.00000 2.09297 A57 2.09378 -0.00000 0.00001 -0.00000 0.00001 2.09378 A58 2.09560 0.00000 0.00001 0.00001 0.00001 2.09561 A59 2.09381 -0.00000 -0.00002 -0.00000 -0.00002 2.09379 A60 2.09021 0.00000 0.00001 0.00000 0.00001 2.09022 A61 2.09301 0.00000 -0.00000 -0.00000 -0.00001 2.09300 A62 2.09996 -0.00000 -0.00000 -0.00000 -0.00001 2.09995 A63 2.10842 0.00000 0.00001 0.00000 0.00001 2.10843 A64 2.08251 0.00000 -0.00001 0.00002 0.00001 2.08252 A65 2.09222 -0.00000 -0.00000 -0.00002 -0.00002 2.09220 A66 2.09987 -0.00000 0.00000 -0.00000 -0.00000 2.09987 A67 2.14042 -0.00000 -0.00000 -0.00001 -0.00001 2.14041 A68 2.04279 0.00000 -0.00000 0.00001 0.00001 2.04280 A69 2.09460 -0.00000 -0.00001 -0.00000 -0.00001 2.09459 A70 2.08655 -0.00000 0.00002 -0.00002 0.00000 2.08655 A71 2.10204 0.00000 -0.00002 0.00002 0.00001 2.10205 A72 2.07031 0.00000 -0.00001 0.00001 0.00000 2.07031 A73 2.07625 -0.00000 -0.00001 0.00000 -0.00001 2.07624 A74 2.13662 -0.00000 0.00002 -0.00001 0.00001 2.13663 A75 2.06267 0.00000 -0.00001 0.00001 -0.00000 2.06267 A76 2.10029 -0.00000 0.00001 -0.00001 0.00000 2.10030 A77 2.12022 -0.00000 -0.00000 -0.00000 -0.00000 2.12022 A78 2.08244 -0.00000 0.00000 0.00000 0.00000 2.08244 A79 2.11982 -0.00000 -0.00000 0.00000 -0.00000 2.11981 A80 2.08093 0.00000 0.00000 -0.00000 -0.00000 2.08093 A81 2.08300 -0.00000 0.00000 -0.00001 -0.00001 2.08299 A82 2.05294 0.00000 0.00000 0.00001 0.00002 2.05295 A83 2.14725 -0.00000 -0.00000 -0.00001 -0.00001 2.14724 A84 3.14100 0.00000 0.00003 -0.00000 0.00003 3.14103 A85 3.14239 0.00000 -0.00015 0.00020 0.00005 3.14243 D1 0.00060 0.00000 -0.00003 0.00010 0.00007 0.00067 D2 3.11764 0.00000 0.00006 0.00001 0.00008 3.11772 D3 0.00685 -0.00000 -0.00000 -0.00009 -0.00009 0.00676 D4 -3.11231 -0.00000 -0.00005 -0.00004 -0.00009 -3.11240 D5 1.26811 -0.00000 0.00016 -0.00002 0.00014 1.26825 D6 -0.83770 -0.00000 0.00020 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0.00006 0.00001 0.00007 -0.01028 D80 3.11250 0.00000 0.00011 0.00001 0.00012 3.11262 D81 -3.13293 -0.00000 -0.00005 -0.00001 -0.00006 -3.13298 D82 0.00050 -0.00000 -0.00005 -0.00002 -0.00007 0.00043 D83 0.00726 -0.00000 -0.00005 -0.00001 -0.00006 0.00720 D84 3.14069 -0.00000 -0.00006 -0.00002 -0.00008 3.14061 D85 0.00625 -0.00000 -0.00003 0.00000 -0.00003 0.00622 D86 3.13847 0.00000 -0.00000 0.00000 0.00000 3.13848 D87 -3.11684 -0.00000 -0.00007 -0.00001 -0.00008 -3.11692 D88 0.01538 -0.00000 -0.00004 -0.00000 -0.00005 0.01533 D89 3.13930 -0.00000 0.00000 -0.00001 -0.00001 3.13930 D90 0.00105 -0.00000 -0.00001 -0.00001 -0.00002 0.00103 D91 0.00705 -0.00000 -0.00003 -0.00001 -0.00004 0.00701 D92 -3.13120 -0.00000 -0.00004 -0.00001 -0.00005 -3.13126 D93 3.14084 0.00000 0.00001 0.00001 0.00002 3.14085 D94 0.00272 0.00000 0.00000 0.00000 0.00001 0.00273 D95 -0.00410 0.00000 0.00002 0.00001 0.00003 -0.00407 D96 3.14097 0.00000 0.00002 0.00000 0.00002 3.14099 D97 -0.00012 0.00000 0.00001 0.00000 0.00001 -0.00011 D98 -3.13351 0.00000 0.00001 0.00001 0.00002 -3.13348 D99 3.13798 0.00000 0.00001 0.00001 0.00002 3.13800 D100 0.00460 0.00000 0.00002 0.00002 0.00003 0.00463 D101 -3.12615 0.00000 0.00003 0.00000 0.00003 -3.12612 D102 0.01440 -0.00000 0.00004 -0.00000 0.00003 0.01443 D103 0.00013 0.00000 0.00000 -0.00001 -0.00000 0.00012 D104 3.14067 0.00000 0.00001 -0.00001 0.00000 3.14067 D105 -0.01256 -0.00000 -0.00002 -0.00002 -0.00005 -0.01261 D106 3.12611 -0.00000 -0.00003 -0.00001 -0.00004 3.12608 D107 -3.13845 -0.00000 0.00000 -0.00002 -0.00001 -3.13846 D108 0.00022 -0.00000 -0.00000 0.00000 -0.00000 0.00022 D109 3.14106 0.00000 -0.00001 0.00001 0.00000 3.14106 D110 -0.00038 0.00000 0.00000 0.00001 0.00001 -0.00038 D111 0.00052 0.00000 -0.00002 0.00002 0.00000 0.00052 D112 -3.14092 0.00000 -0.00000 0.00001 0.00001 -3.14092 D113 -3.14115 -0.00000 -0.00000 -0.00001 -0.00001 -3.14116 D114 0.00016 -0.00000 0.00002 -0.00001 0.00001 0.00017 D115 0.00029 -0.00000 -0.00001 0.00000 -0.00001 0.00027 D116 -3.14158 -0.00000 0.00000 -0.00000 0.00000 -3.14158 D117 0.00006 0.00000 0.00002 -0.00001 0.00001 0.00007 D118 -3.14082 0.00000 0.00001 0.00000 0.00002 -3.14080 D119 -3.14126 -0.00000 -0.00000 -0.00000 -0.00000 -3.14126 D120 0.00105 0.00000 -0.00001 0.00001 0.00000 0.00105 D121 3.13840 0.00000 -0.00002 0.00002 0.00001 3.13841 D122 -0.00032 0.00000 -0.00001 0.00001 -0.00000 -0.00032 D123 -0.00389 0.00000 -0.00001 0.00001 0.00000 -0.00389 D124 3.14057 0.00000 -0.00000 -0.00001 -0.00001 3.14057 Item Value Threshold Converged? Maximum Force 0.000025 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.003228 0.000006 NO RMS Displacement 0.000523 0.000004 NO Predicted change in Energy=-1.592526D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963817 7.975339 6.692519 2 9 0 -2.001205 10.812151 2.800712 3 9 0 2.380991 9.370100 -0.041482 4 8 0 1.081783 8.427938 4.472784 5 7 0 1.112842 11.200115 5.092831 6 7 0 2.115569 10.928107 5.952407 7 7 0 2.701957 12.609710 4.559254 8 7 0 -0.488382 7.381003 6.490034 9 7 0 3.763313 4.213478 11.974039 10 6 0 3.041806 11.798180 5.592647 11 6 0 1.479826 12.199567 4.271108 12 6 0 -0.110885 10.433399 5.113752 13 6 0 -0.055691 9.193676 4.181062 14 6 0 -1.351747 8.340436 4.376885 15 6 0 -1.362060 7.115914 3.454821 16 6 0 -1.474074 7.892721 5.806600 17 6 0 -2.183478 7.277901 8.049079 18 6 0 -0.863897 7.032978 7.768837 19 6 0 2.979560 4.694217 11.262961 20 6 0 0.123582 6.439485 8.680006 21 6 0 -0.114529 6.364189 10.059816 22 6 0 0.815888 5.790615 10.909804 23 6 0 2.015117 5.284518 10.389270 24 6 0 2.268489 5.361615 9.013668 25 6 0 1.328434 5.934531 8.172181 26 6 0 0.065507 9.648045 2.731896 27 6 0 1.182063 9.294253 1.974083 28 6 0 1.294610 9.726423 0.661902 29 6 0 0.328351 10.510981 0.052621 30 6 0 -0.790263 10.871110 0.796433 31 6 0 -0.900772 10.438686 2.107490 32 1 0 3.995487 11.852139 6.100485 33 1 0 0.833287 12.593682 3.499347 34 1 0 0.907192 7.988313 5.327345 35 1 0 -2.211724 8.973113 4.139975 36 1 0 -2.733475 7.070411 8.955786 37 1 0 -1.027968 6.772555 10.479680 38 1 0 0.624688 5.739205 11.976216 39 1 0 3.196925 4.970277 8.611742 40 1 0 1.519351 5.988342 7.106244 41 1 0 1.957119 8.682461 2.418545 42 1 0 0.450878 10.830155 -0.976201 43 1 0 -1.578886 11.482856 0.372371 44 1 0 -0.940398 11.085272 4.834557 45 1 0 -0.254858 10.108736 6.145808 46 1 0 -0.479072 6.499029 3.637045 47 1 0 -2.254652 6.511317 3.634670 48 1 0 -1.362146 7.423767 2.406332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911241 0.000000 3 F 8.709713 5.418600 0.000000 4 O 4.636695 4.240885 4.791056 0.000000 5 N 5.438504 3.886080 5.596279 2.840842 0.000000 6 N 5.921720 5.185986 6.198754 3.083641 1.348451 7 N 7.624252 5.333238 5.636033 4.485494 2.190194 8 N 2.553823 5.260467 7.406114 2.762388 4.370550 9 N 9.343465 12.685507 13.148168 9.012275 10.158204 10 C 7.203565 5.848001 6.170548 4.056392 2.080481 11 C 6.591912 4.025490 5.236069 3.797934 1.344921 12 C 4.083355 3.011132 5.823787 2.419746 1.444229 13 C 4.030999 2.882681 4.878363 1.401893 2.494512 14 C 2.845035 3.002580 5.874990 2.436990 3.842465 15 C 3.713074 3.807694 5.596064 2.954661 5.048654 16 C 1.735226 4.223304 7.158509 2.932222 4.259161 17 C 1.713360 6.330048 9.522019 4.977388 5.915140 18 C 2.540899 6.344910 8.774539 4.073763 5.332310 19 C 8.184035 11.569217 12.247963 7.978016 9.158703 20 C 3.980073 7.628959 9.473582 4.751085 6.042354 21 C 4.696056 8.720006 10.830483 6.074961 7.040139 22 C 6.069982 9.945311 11.627250 6.961422 7.949090 23 C 6.759901 10.211355 11.208320 6.764392 7.991285 24 C 6.292559 9.302658 9.903351 5.606267 7.127170 25 C 4.977722 7.983129 8.965226 4.468048 6.103708 26 C 5.259399 2.373009 3.623583 2.356304 3.013278 27 C 6.418060 3.622226 2.346420 2.646520 3.655639 28 C 7.587413 4.076237 1.342364 4.031647 4.673108 29 C 7.833013 3.615182 2.350276 4.944145 5.147238 30 C 6.919079 2.342432 3.607213 4.794706 4.710530 31 C 5.598814 1.353139 4.065702 3.683510 3.680581 32 H 7.988241 6.923178 6.818422 4.781656 3.122522 33 H 6.778159 3.419984 5.032330 4.285178 2.135269 34 H 4.104702 4.776684 5.736352 0.976743 3.226912 35 H 2.841949 2.284733 6.223762 3.354871 4.113418 36 H 2.448333 7.240289 10.601753 6.041223 6.838935 37 H 4.420044 8.731098 11.360594 6.578308 7.294140 38 H 6.767209 10.808329 12.676477 7.983715 8.800046 39 H 7.118185 9.742490 9.741791 5.793119 7.452316 40 H 4.921191 7.362136 7.954163 3.616380 5.601933 41 H 6.556103 4.511093 2.589256 2.247420 3.768712 42 H 8.866757 4.503122 2.594377 5.988332 6.116226 43 H 7.359686 2.554415 4.507288 5.764119 5.441331 44 H 4.149449 2.310072 6.144038 3.358797 2.072605 45 H 3.491237 3.838514 6.765785 2.722259 2.042173 46 H 4.205873 4.649663 5.473077 2.618285 5.172399 47 H 3.463627 4.388267 6.570839 3.937977 5.954080 48 H 4.608793 3.470601 4.877611 3.354306 5.253917 6 7 8 9 10 6 N 0.000000 7 N 2.261087 0.000000 8 N 4.433007 6.422270 0.000000 9 N 9.168498 11.251766 7.627872 0.000000 10 C 1.320746 1.357195 5.725293 9.938332 0.000000 11 C 2.201715 1.320927 5.658272 11.328155 2.085032 12 C 2.430057 3.599428 3.369537 10.037947 3.468635 13 C 3.295495 4.406466 2.967214 10.005881 4.286083 14 C 4.604410 5.890032 2.476149 10.045515 5.721659 15 C 5.732770 6.922269 3.169559 10.357155 6.774065 16 C 4.703229 6.422234 1.304043 8.888440 5.974241 17 C 6.016796 8.029604 2.305342 7.756308 7.332842 18 C 5.229595 7.356404 1.377487 6.858890 6.534330 19 C 8.234674 10.376502 6.482767 1.162330 9.089699 20 C 5.617431 7.854953 2.461083 5.390121 6.838379 21 C 6.532495 8.786087 3.730552 4.829851 7.710144 22 C 7.256637 9.507197 4.874917 3.508172 8.325725 23 C 7.179550 9.387187 5.085940 2.591295 8.154108 24 C 6.354568 8.518484 4.248175 3.509490 7.330127 25 C 5.521122 7.713484 2.867529 4.831644 6.631140 26 C 4.026538 4.365956 4.423785 11.341319 4.654604 27 C 4.400907 4.470508 5.181190 11.509833 4.777269 28 C 5.487027 5.048101 6.530481 12.823865 5.626465 29 C 6.178643 5.508939 7.204450 13.913221 6.301715 30 C 5.918714 5.420069 6.684989 13.783976 6.208694 31 C 4.911337 4.868690 5.359681 12.564064 5.434930 32 H 2.099966 2.150006 6.344122 9.638552 1.081813 33 H 3.230463 2.148391 6.153295 12.273275 3.145200 34 H 3.239331 5.016818 1.915280 8.159984 4.375163 35 H 5.082556 6.127389 3.320768 10.942018 6.139287 36 H 6.885879 8.919487 3.349155 7.712338 8.186353 37 H 6.902654 9.112418 4.071687 5.633680 8.105742 38 H 8.089110 10.321347 5.833748 3.489815 9.127080 39 H 6.613406 8.661905 4.888224 3.492647 7.467212 40 H 5.107651 7.192234 2.519962 5.646321 6.193792 41 H 4.190014 4.534391 4.924561 10.702412 4.578119 42 H 7.126458 6.235017 8.277894 14.915138 7.127394 43 H 6.715173 6.093062 7.445818 14.696314 6.978646 44 H 3.257795 3.958088 4.082467 10.968987 4.115932 45 H 2.515491 4.185066 2.759267 9.212385 3.745424 46 H 5.631146 6.950528 2.986221 9.629488 6.655972 47 H 6.631649 7.912852 3.468309 10.537602 7.735442 48 H 6.078614 6.931523 4.176352 11.318891 6.977312 11 12 13 14 15 11 C 0.000000 12 C 2.521857 0.000000 13 C 3.376582 1.552376 0.000000 14 C 4.787681 2.542283 1.564009 0.000000 15 C 5.881001 3.914485 2.559515 1.532893 0.000000 16 C 5.443546 2.965361 2.519259 1.503162 2.479282 17 C 7.205253 4.782150 4.812403 3.912258 4.669922 18 C 6.664893 4.379426 4.265436 3.667804 4.343475 19 C 10.366557 8.961129 8.922509 8.914773 9.256421 20 C 7.379453 5.359523 5.278087 4.930219 5.474234 21 C 8.372739 6.404845 6.524509 6.142636 6.763681 22 C 9.251366 7.483888 7.590550 7.340249 7.878873 23 C 9.248587 7.672154 7.623097 7.538115 7.927541 24 C 8.358915 6.825962 6.590947 6.593879 6.867257 25 C 7.381868 5.627206 5.335435 5.232210 5.557689 26 C 3.298445 2.514186 1.523556 2.534647 2.995372 27 C 3.715621 3.581465 2.532372 3.619864 3.662009 28 C 4.379168 4.721673 3.806786 4.767102 4.655433 29 C 4.687521 5.080747 4.350495 5.121841 5.094991 30 C 4.357920 4.392310 3.848259 4.420318 4.636322 31 C 3.667313 3.108304 2.562013 3.123489 3.615094 32 H 3.129837 4.455195 5.211877 6.625388 7.624610 33 H 1.081181 2.857374 3.579813 4.861538 5.901481 34 H 4.379294 2.657170 1.921981 2.475918 3.068702 35 H 4.904564 2.737554 2.167675 1.093603 2.154194 36 H 8.124430 5.740113 5.871692 4.948583 5.669521 37 H 8.619041 6.560183 6.817605 6.309294 7.041175 38 H 10.091394 8.346852 8.553404 8.271791 8.857576 39 H 8.605358 7.281707 6.931633 7.069824 7.209850 40 H 6.827802 5.136753 4.616450 4.607054 4.786109 41 H 4.003727 3.821854 2.723823 3.860139 3.813776 42 H 5.519807 6.128663 5.434338 6.172818 6.059397 43 H 5.006949 5.073172 4.697509 5.095343 5.349644 44 H 2.723347 1.091320 2.188127 2.812969 4.223419 45 H 3.300789 1.091455 2.176518 2.731142 4.174241 46 H 6.060978 4.218471 2.781426 2.167881 1.092438 47 H 6.834294 4.708094 3.511270 2.170667 1.092979 48 H 5.861950 4.237176 2.826493 2.173354 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.431043 0.000000 18 C 2.227521 1.371064 0.000000 19 C 7.735449 6.607679 5.696566 0.000000 20 C 3.594560 2.534469 1.468869 4.227793 0.000000 21 C 4.719600 3.026299 2.501483 3.716147 1.402228 22 C 5.975406 4.403631 3.772375 2.451180 2.423287 23 C 6.322819 5.203678 4.267610 1.428965 2.798828 24 C 5.540628 4.941921 3.762299 2.451604 2.423584 25 C 4.157468 3.762090 2.485073 3.717192 1.401619 26 C 3.860735 6.240829 5.750926 10.286457 6.758568 27 C 4.869039 7.231744 6.548167 10.520199 7.364746 28 C 6.123397 8.524244 7.900780 11.855151 8.744441 29 C 6.573606 8.983620 8.547395 12.904858 9.542053 30 C 5.868575 8.212982 7.959341 12.724535 9.089837 31 C 4.527033 6.851159 6.606895 11.483838 7.761499 32 H 6.758658 7.930970 7.044241 8.883643 7.137395 33 H 5.722444 7.619610 7.213211 11.281921 8.075707 34 H 2.430896 4.179086 3.163907 7.097697 3.775347 35 H 2.118729 4.260943 4.330058 9.797719 5.699544 36 H 3.489937 1.080587 2.214852 6.603644 2.938859 37 H 4.826123 2.738321 2.728261 4.581844 2.162366 38 H 6.863425 5.067128 4.646694 2.673229 3.406831 39 H 6.182859 5.881365 4.632008 2.674400 3.407150 40 H 3.778403 4.032721 2.685175 4.591869 2.151378 41 H 4.886276 7.128832 6.269335 9.755776 6.899181 42 H 7.638085 10.050573 9.624078 13.922681 10.612607 43 H 6.513900 8.773769 8.661428 13.618737 9.866650 44 H 3.379653 5.135608 5.003693 9.876034 6.123958 45 H 2.551915 3.918628 3.530643 8.121806 4.475352 46 H 2.763943 4.793504 4.183886 8.565866 5.079192 47 H 2.689769 4.481040 4.392911 9.428131 5.578223 48 H 3.434278 5.704073 5.399762 10.234292 6.521900 21 22 23 24 25 21 C 0.000000 22 C 1.384609 0.000000 23 C 2.410316 1.401870 0.000000 24 C 2.788970 2.426813 1.400865 0.000000 25 C 2.414522 2.788905 2.410297 1.385653 0.000000 26 C 8.032095 9.073093 9.026446 7.917529 6.706853 27 C 8.697443 9.605034 9.358810 8.136444 7.051637 28 C 10.080232 10.988141 10.717804 9.473752 8.413316 29 C 10.841402 11.848965 11.705016 10.515724 9.373970 30 C 10.323722 11.431160 11.450008 10.355358 9.124711 31 C 8.969905 10.101100 10.181146 9.138717 7.876373 32 H 7.917458 8.365493 8.090067 7.320933 6.813456 33 H 9.096411 10.059666 10.113933 9.207080 8.150144 34 H 5.106660 6.000171 5.844748 4.726695 3.533915 35 H 6.800679 8.070025 8.397952 7.541094 6.166392 36 H 2.928567 4.249004 5.271945 5.286111 4.289914 37 H 1.085089 2.132843 3.388627 3.873831 3.402861 38 H 2.147006 1.084636 2.158340 3.409009 3.873511 39 H 3.873711 3.409308 2.157550 1.084751 2.148082 40 H 3.396236 3.873116 3.394026 2.142956 1.084236 41 H 8.249554 9.042492 8.664978 7.390576 6.407082 42 H 11.918818 12.915390 12.742639 11.532827 10.412979 43 H 11.054035 12.213682 12.315620 11.266938 10.003672 44 H 7.090418 8.247822 8.557959 7.779600 6.543506 45 H 5.418559 6.518307 6.814164 6.093197 4.902753 46 H 6.434521 7.421037 7.299901 6.144174 4.914590 47 H 6.773794 7.929389 8.084589 7.121393 5.810353 48 H 7.826562 8.928608 8.928022 7.816064 6.534681 26 27 28 29 30 26 C 0.000000 27 C 1.395044 0.000000 28 C 2.408675 1.386094 0.000000 29 C 2.827059 2.429252 1.385789 0.000000 30 C 2.444227 2.786290 2.382248 1.390772 0.000000 31 C 1.395955 2.380279 2.723370 2.395508 1.384946 32 H 5.625848 5.611179 6.433629 7.198837 7.211019 33 H 3.139307 3.651617 4.060183 4.058636 3.592898 34 H 3.193666 3.609072 4.993744 5.875511 5.632144 35 H 2.761159 4.038813 4.995883 5.052077 4.099051 36 H 7.294882 8.307893 9.595227 10.023904 9.208498 37 H 8.336203 9.142668 10.512300 11.159704 10.517601 38 H 10.052321 10.629755 12.015007 12.846391 12.382491 39 H 8.140018 8.174042 9.457256 10.591821 10.573389 40 H 5.885747 6.114073 7.453409 8.463235 8.305989 41 H 2.146798 1.082842 2.148154 3.404991 3.869049 42 H 3.910994 3.405554 2.147903 1.084140 2.164334 43 H 3.411439 3.870181 3.380217 2.164333 1.084430 44 H 2.738366 3.986841 4.924711 4.980607 4.046585 45 H 3.459720 4.486804 5.711413 6.134237 5.429888 46 H 3.321470 3.652135 4.734290 5.440201 5.223123 47 H 4.004647 4.723694 5.636622 5.958212 5.404426 48 H 2.663005 3.187249 3.924744 4.234221 3.847467 31 32 33 34 35 31 C 0.000000 32 H 6.474195 0.000000 33 H 3.096487 4.161167 0.000000 34 H 4.431764 5.006442 4.955448 0.000000 35 H 2.827984 7.117715 4.773994 3.479557 0.000000 36 H 7.848773 8.734792 8.544065 5.221358 5.204281 37 H 9.140583 8.379416 9.277652 5.636441 6.814367 38 H 11.036480 9.124388 10.903425 7.024655 8.939243 39 H 9.433977 7.369134 9.478379 5.013849 8.079164 40 H 7.116888 6.444138 7.557176 2.745743 5.623925 41 H 3.368772 5.268632 4.210556 3.169434 4.519630 42 H 3.389595 7.980488 4.825639 6.929573 6.059151 43 H 2.135595 8.001331 4.102499 6.553181 4.571010 44 H 2.802951 5.153021 2.684036 3.639724 2.561236 45 H 4.102936 4.594229 3.789825 2.552731 3.023629 46 H 4.247149 7.399054 6.235868 2.645149 3.062044 47 H 4.426002 8.583057 6.822671 3.878650 2.513486 48 H 3.064622 7.871561 5.722118 3.741781 2.475433 36 37 38 39 40 36 H 0.000000 37 H 2.306453 0.000000 38 H 4.708754 2.457377 0.000000 39 H 6.300680 4.958540 4.304339 0.000000 40 H 4.762164 4.299290 4.957733 2.473305 0.000000 41 H 8.205846 8.805702 10.088964 7.326195 5.424430 42 H 11.086936 12.242888 13.918084 11.567523 9.482125 43 H 9.719967 11.164593 13.133715 11.537300 9.226798 44 H 6.026505 7.104549 9.057219 8.293235 6.098330 45 H 4.823996 5.523608 7.338941 6.663287 4.587799 46 H 5.804982 6.870062 8.446146 6.371628 4.036067 47 H 5.371791 6.958963 8.858225 7.540938 5.154457 48 H 6.700802 8.106460 9.918061 8.081575 5.696722 41 42 43 44 45 41 H 0.000000 42 H 4.290180 0.000000 43 H 4.953016 2.522818 0.000000 44 H 4.472831 5.980438 4.525134 0.000000 45 H 4.562849 7.193157 6.080611 1.772842 0.000000 46 H 3.491010 6.395741 6.058566 4.762403 4.401608 47 H 4.892018 6.872581 5.984601 4.907958 4.821453 48 H 3.549927 5.131478 4.545346 4.413701 4.734852 46 47 48 46 H 0.000000 47 H 1.775624 0.000000 48 H 1.774716 1.771424 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305774 0.0724261 0.0656207 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9900329236 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= -0.000977 0.000007 0.000143 Rot= 1.000000 0.000004 -0.000013 0.000022 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.55D-15 for 1871. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 2741 2595. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2395. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2353 1317. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865835 A.U. after 6 cycles NFock= 6 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 0.000013697 0.000000472 -0.000000162 2 9 -0.000003353 0.000001125 0.000002364 3 9 -0.000008985 0.000003529 0.000005745 4 8 -0.000003305 0.000004788 0.000002187 5 7 0.000004152 -0.000019071 0.000011584 6 7 -0.000009902 0.000007377 -0.000000013 7 7 -0.000011455 0.000006318 0.000013771 8 7 0.000018304 -0.000004839 0.000008143 9 7 0.000000713 -0.000002404 0.000001035 10 6 0.000011798 -0.000004357 -0.000011091 11 6 0.000010633 0.000007132 -0.000012124 12 6 -0.000000923 0.000019225 0.000002635 13 6 0.000008967 -0.000018388 0.000007999 14 6 0.000004978 0.000001917 -0.000000632 15 6 -0.000008294 -0.000001283 -0.000001909 16 6 -0.000038999 0.000004714 -0.000002154 17 6 -0.000000363 -0.000002936 0.000002467 18 6 -0.000000890 0.000002413 -0.000006130 19 6 -0.000004855 0.000001703 -0.000005359 20 6 0.000000553 0.000000270 -0.000006218 21 6 0.000000443 -0.000003317 0.000010184 22 6 -0.000011400 0.000004702 0.000000990 23 6 0.000008961 -0.000005526 -0.000001886 24 6 -0.000000658 -0.000000842 -0.000001850 25 6 0.000002586 0.000000240 -0.000002419 26 6 -0.000000720 0.000004560 -0.000006401 27 6 -0.000002242 -0.000000572 0.000002186 28 6 0.000013576 -0.000001284 -0.000014434 29 6 -0.000002262 0.000000809 0.000004956 30 6 -0.000001999 0.000001519 0.000004797 31 6 0.000002905 -0.000001265 -0.000009703 32 1 -0.000000432 -0.000001303 0.000001544 33 1 0.000002397 -0.000002048 0.000000584 34 1 0.000001644 0.000001672 -0.000000055 35 1 0.000001909 0.000002624 0.000000277 36 1 -0.000003893 0.000000404 -0.000002085 37 1 0.000000630 -0.000001878 0.000000231 38 1 -0.000001152 -0.000001319 0.000000446 39 1 0.000001139 -0.000001022 -0.000002389 40 1 0.000002262 -0.000002494 0.000001033 41 1 -0.000001480 0.000000685 0.000003082 42 1 0.000001064 0.000001278 -0.000000346 43 1 0.000000507 0.000001224 0.000000013 44 1 -0.000000964 -0.000002891 0.000004623 45 1 -0.000000956 -0.000003279 -0.000002995 46 1 0.000002488 0.000000855 0.000000644 47 1 0.000003140 0.000001521 -0.000001036 48 1 0.000000038 -0.000000756 -0.000002128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038999 RMS 0.000006609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017339 RMS 0.000003095 Search for a local minimum. Step number 18 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= -1.27D-08 DEPred=-1.59D-08 R= 7.99D-01 Trust test= 7.99D-01 RLast= 2.70D-03 DXMaxT set to 1.06D-01 ITU= 0 0 0 0 0 1 0 0 0 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00145 0.00298 0.00333 0.00426 0.00774 Eigenvalues --- 0.00955 0.00995 0.01316 0.01618 0.01663 Eigenvalues --- 0.01802 0.01876 0.02050 0.02065 0.02078 Eigenvalues --- 0.02139 0.02147 0.02181 0.02182 0.02186 Eigenvalues --- 0.02192 0.02210 0.02218 0.02218 0.02236 Eigenvalues --- 0.02244 0.02260 0.02269 0.02278 0.02286 Eigenvalues --- 0.02424 0.02490 0.02521 0.03160 0.04487 Eigenvalues --- 0.04662 0.04750 0.05119 0.05414 0.05574 Eigenvalues --- 0.05631 0.05750 0.05933 0.05990 0.06584 Eigenvalues --- 0.07024 0.08434 0.08502 0.09683 0.12747 Eigenvalues --- 0.15348 0.15684 0.15805 0.15938 0.15997 Eigenvalues --- 0.16000 0.16001 0.16003 0.16004 0.16005 Eigenvalues --- 0.16026 0.16044 0.16294 0.16705 0.18219 Eigenvalues --- 0.19037 0.19619 0.20825 0.22022 0.22349 Eigenvalues --- 0.22589 0.22918 0.23288 0.23546 0.23868 Eigenvalues --- 0.24028 0.24550 0.24755 0.24951 0.24983 Eigenvalues --- 0.25043 0.25241 0.25441 0.25816 0.26310 Eigenvalues --- 0.27298 0.28013 0.29347 0.30114 0.31015 Eigenvalues --- 0.31989 0.33389 0.34222 0.34477 0.34523 Eigenvalues --- 0.34534 0.34632 0.34796 0.34863 0.35324 Eigenvalues --- 0.35419 0.35452 0.35481 0.35489 0.35551 Eigenvalues --- 0.35672 0.35875 0.35974 0.36051 0.36456 Eigenvalues --- 0.39766 0.39982 0.41100 0.41740 0.42466 Eigenvalues --- 0.43125 0.43494 0.45509 0.46558 0.46721 Eigenvalues --- 0.46895 0.47049 0.47283 0.47618 0.47770 Eigenvalues --- 0.47982 0.48151 0.51187 0.51508 0.52348 Eigenvalues --- 0.53979 0.54281 0.54556 0.57194 0.60549 Eigenvalues --- 0.65623 0.68713 1.26494 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-7.81748755D-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: 1.20260 -0.20260 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00030665 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27910 -0.00001 0.00000 -0.00004 -0.00003 3.27907 R2 3.23778 -0.00000 -0.00001 -0.00000 -0.00001 3.23777 R3 2.55706 0.00000 -0.00000 0.00000 0.00000 2.55706 R4 2.53670 -0.00001 0.00000 -0.00002 -0.00001 2.53669 R5 2.64919 -0.00000 0.00001 -0.00001 -0.00000 2.64919 R6 1.84578 -0.00000 0.00001 0.00001 0.00002 1.84580 R7 2.54820 -0.00001 0.00000 -0.00001 -0.00000 2.54820 R8 2.54153 0.00001 -0.00000 0.00001 0.00001 2.54154 R9 2.72920 0.00000 -0.00000 -0.00000 -0.00000 2.72920 R10 2.49585 0.00000 -0.00000 0.00000 0.00000 2.49585 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49619 -0.00000 0.00000 -0.00000 -0.00000 2.49619 R13 2.46428 0.00002 -0.00000 0.00003 0.00002 2.46431 R14 2.60307 -0.00000 0.00000 -0.00000 -0.00000 2.60307 R15 2.19649 0.00000 -0.00000 0.00000 0.00000 2.19649 R16 2.04433 -0.00000 -0.00000 0.00000 0.00000 2.04433 R17 2.04314 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R18 2.93357 0.00001 -0.00000 0.00002 0.00001 2.93358 R19 2.06230 -0.00000 0.00000 -0.00000 -0.00000 2.06230 R20 2.06255 -0.00000 0.00000 -0.00000 -0.00000 2.06255 R21 2.95555 0.00000 0.00001 0.00001 0.00001 2.95556 R22 2.87910 0.00001 -0.00000 0.00002 0.00002 2.87912 R23 2.89675 0.00000 -0.00001 0.00001 0.00000 2.89675 R24 2.84057 0.00000 -0.00000 0.00001 0.00000 2.84057 R25 2.06661 -0.00000 0.00000 -0.00000 0.00000 2.06661 R26 2.06441 0.00000 -0.00000 0.00000 0.00000 2.06441 R27 2.06543 -0.00000 0.00000 -0.00001 -0.00001 2.06543 R28 2.06500 0.00000 -0.00000 0.00000 0.00000 2.06500 R29 2.59094 0.00000 0.00000 0.00000 0.00000 2.59094 R30 2.04201 0.00000 0.00000 -0.00000 -0.00000 2.04201 R31 2.77576 0.00000 -0.00000 0.00001 0.00000 2.77576 R32 2.70035 -0.00000 0.00000 -0.00001 -0.00001 2.70035 R33 2.64983 0.00001 -0.00000 0.00001 0.00001 2.64984 R34 2.64868 0.00001 -0.00000 0.00000 0.00000 2.64868 R35 2.61653 -0.00001 -0.00000 -0.00001 -0.00001 2.61652 R36 2.05052 -0.00000 -0.00000 -0.00000 -0.00000 2.05052 R37 2.64915 0.00001 -0.00000 0.00001 0.00001 2.64916 R38 2.04966 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64725 0.00000 -0.00000 -0.00000 -0.00000 2.64725 R40 2.61850 -0.00000 -0.00000 0.00000 0.00000 2.61851 R41 2.04988 0.00000 0.00000 0.00000 0.00000 2.04988 R42 2.04891 -0.00000 -0.00000 -0.00000 -0.00000 2.04890 R43 2.63625 -0.00000 0.00000 -0.00000 -0.00000 2.63625 R44 2.63797 0.00000 0.00000 0.00000 0.00000 2.63798 R45 2.61934 0.00001 -0.00000 0.00001 0.00001 2.61935 R46 2.04628 0.00000 -0.00000 0.00000 0.00000 2.04628 R47 2.61876 0.00000 -0.00000 0.00000 -0.00000 2.61876 R48 2.62818 0.00000 0.00000 0.00000 0.00000 2.62818 R49 2.04873 0.00000 -0.00000 0.00000 0.00000 2.04873 R50 2.61717 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Maximum Force 0.000017 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.001670 0.000006 NO RMS Displacement 0.000307 0.000004 NO Predicted change in Energy=-7.266218D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963885 7.975381 6.692553 2 9 0 -2.001296 10.812101 2.800632 3 9 0 2.380900 9.369999 -0.041539 4 8 0 1.081706 8.427954 4.472786 5 7 0 1.112942 11.199982 5.092934 6 7 0 2.115425 10.927962 5.952787 7 7 0 2.702365 12.609326 4.559594 8 7 0 -0.488444 7.381124 6.490017 9 7 0 3.763520 4.213806 11.973953 10 6 0 3.041904 11.797810 5.593098 11 6 0 1.480271 12.199276 4.271163 12 6 0 -0.110906 10.433457 5.113683 13 6 0 -0.055755 9.193695 4.181031 14 6 0 -1.351851 8.340512 4.376880 15 6 0 -1.362231 7.115984 3.454821 16 6 0 -1.474181 7.892811 5.806601 17 6 0 -2.183517 7.277893 8.049065 18 6 0 -0.863925 7.033031 7.768811 19 6 0 2.979716 4.694457 11.262871 20 6 0 0.123597 6.439563 8.679952 21 6 0 -0.114662 6.363880 10.059722 22 6 0 0.815798 5.790362 10.909694 23 6 0 2.015229 5.284697 10.389192 24 6 0 2.268743 5.362166 9.013638 25 6 0 1.328643 5.935025 8.172165 26 6 0 0.065429 9.648020 2.731842 27 6 0 1.181984 9.294208 1.974039 28 6 0 1.294530 9.726340 0.661841 29 6 0 0.328263 10.510879 0.052548 30 6 0 -0.790353 10.871028 0.796351 31 6 0 -0.900859 10.438636 2.107415 32 1 0 3.995468 11.851700 6.101162 33 1 0 0.833970 12.593381 3.499200 34 1 0 0.907111 7.988395 5.327392 35 1 0 -2.211794 8.973240 4.139982 36 1 0 -2.733522 7.070366 8.955759 37 1 0 -1.028265 6.771885 10.479575 38 1 0 0.624474 5.738651 11.976069 39 1 0 3.197331 4.971160 8.611733 40 1 0 1.519688 5.989098 7.106266 41 1 0 1.957034 8.682435 2.418536 42 1 0 0.450790 10.830027 -0.976282 43 1 0 -1.578977 11.482758 0.372268 44 1 0 -0.940311 11.085426 4.834394 45 1 0 -0.255053 10.108807 6.145718 46 1 0 -0.479213 6.499121 3.636988 47 1 0 -2.254795 6.511371 3.634736 48 1 0 -1.362395 7.423825 2.406328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911274 0.000000 3 F 8.709747 5.418601 0.000000 4 O 4.636701 4.240891 4.791084 0.000000 5 N 5.438506 3.886332 5.596371 2.840721 0.000000 6 N 5.921518 5.186222 6.199167 3.083669 1.348449 7 N 7.624260 5.333703 5.636222 4.485302 2.190198 8 N 2.553815 5.260408 7.406078 2.762326 4.370349 9 N 9.343480 12.685442 13.148005 9.012141 10.157787 10 C 7.203421 5.848363 6.170926 4.056280 2.080494 11 C 6.592036 4.025919 5.235966 3.797680 1.344927 12 C 4.083437 3.011171 5.823775 2.419734 1.444228 13 C 4.031036 2.882685 4.878368 1.401891 2.494515 14 C 2.845052 3.002514 5.875007 2.437015 3.842460 15 C 3.713054 3.807577 5.596083 2.954716 5.048656 16 C 1.735209 4.223264 7.158525 2.932234 4.259096 17 C 1.713356 6.330078 9.522011 4.977358 5.915077 18 C 2.540903 6.344903 8.774502 4.073705 5.332148 19 C 8.184049 11.569164 12.247815 7.977888 9.158320 20 C 3.980080 7.628936 9.473504 4.750991 6.042109 21 C 4.696044 8.720118 10.830515 6.074994 7.040162 22 C 6.069974 9.945389 11.627246 6.961420 7.949023 23 C 6.759919 10.211314 11.208192 6.764273 7.990937 24 C 6.292593 9.302499 9.903108 5.606019 7.126562 25 C 4.977760 7.982965 8.965000 4.467782 6.103110 26 C 5.259439 2.373008 3.623582 2.356325 3.013407 27 C 6.418093 3.622227 2.346422 2.646543 3.655715 28 C 7.587454 4.076245 1.342357 4.031675 4.673241 29 C 7.833049 3.615182 2.350272 4.944164 5.147434 30 C 6.919120 2.342434 3.607214 4.794726 4.710772 31 C 5.598857 1.353139 4.065702 3.683529 3.680811 32 H 7.988003 6.923543 6.818977 4.781595 3.122534 33 H 6.778432 3.420481 5.031900 4.284860 2.135270 34 H 4.104686 4.776679 5.736402 0.976753 3.226705 35 H 2.842004 2.284640 6.223775 3.354883 4.113437 36 H 2.448309 7.240327 10.601745 6.041197 6.838891 37 H 4.420019 8.731341 11.360742 6.578454 7.294430 38 H 6.767187 10.808479 12.676539 7.983775 8.800130 39 H 7.118229 9.742239 9.741430 5.792769 7.451499 40 H 4.921271 7.361873 7.953822 3.615946 5.601094 41 H 6.556112 4.511081 2.589281 2.247422 3.768678 42 H 8.866795 4.503124 2.594369 5.988352 6.116429 43 H 7.359733 2.554424 4.507285 5.764140 5.441606 44 H 4.149697 2.310105 6.143928 3.358790 2.072635 45 H 3.491176 3.838436 6.765814 2.722295 2.042162 46 H 4.205879 4.649519 5.473002 2.618287 5.172314 47 H 3.463579 4.388197 6.570877 3.938002 5.954079 48 H 4.608765 3.470459 4.877695 3.354423 5.253999 6 7 8 9 10 6 N 0.000000 7 N 2.261077 0.000000 8 N 4.432698 6.421985 0.000000 9 N 9.167909 11.250934 7.627887 0.000000 10 C 1.320748 1.357193 5.724940 9.937463 0.000000 11 C 2.201708 1.320927 5.658069 11.327574 2.085038 12 C 2.430058 3.599432 3.369506 10.037855 3.468647 13 C 3.295576 4.406480 2.967162 10.005788 4.286121 14 C 4.604387 5.890061 2.476136 10.045509 5.721641 15 C 5.732809 6.922302 3.169577 10.357199 6.774078 16 C 4.703060 6.422154 1.304054 8.888465 5.974079 17 C 6.016502 8.029472 2.305333 7.756328 7.332561 18 C 5.229241 7.356124 1.377487 6.858899 6.533939 19 C 8.234110 10.375741 6.482781 1.162330 9.088885 20 C 5.616986 7.854512 2.461086 5.390128 6.837836 21 C 6.532308 8.785935 3.730588 4.829844 7.709880 22 C 7.256369 9.506901 4.874947 3.508168 8.325333 23 C 7.179009 9.386510 5.085956 2.591292 8.153357 24 C 6.353771 8.517503 4.248169 3.509495 7.329079 25 C 5.520333 7.712591 2.867512 4.831648 6.630166 26 C 4.026813 4.366170 4.423740 11.341216 4.654867 27 C 4.401239 4.470644 5.181147 11.509696 4.777543 28 C 5.487428 5.048374 6.530442 12.823722 5.626864 29 C 6.179055 5.509383 7.204400 13.913088 6.302200 30 C 5.919089 5.420586 6.684940 13.783873 6.209179 31 C 4.911649 4.869117 5.359633 12.563977 5.435322 32 H 2.099969 2.150011 6.343716 9.637474 1.081813 33 H 3.230455 2.148392 6.153162 12.272774 3.145205 34 H 3.239165 5.016517 1.915215 8.159864 4.374881 35 H 5.082521 6.127491 3.320758 10.942015 6.139307 36 H 6.885578 8.919373 3.349154 7.712392 8.186072 37 H 6.902722 9.112601 4.071751 5.633661 8.105792 38 H 8.088994 10.321236 5.833787 3.489809 9.126868 39 H 6.612412 8.660623 4.888204 3.492661 7.465887 40 H 5.106642 7.191083 2.519939 5.646311 6.192573 41 H 4.190275 4.534326 4.924503 10.702244 4.578247 42 H 7.126893 6.235496 8.277845 14.914998 7.127919 43 H 6.715548 6.093663 7.445772 14.696225 6.979173 44 H 3.257779 3.958140 4.082539 10.968979 4.115964 45 H 2.515433 4.185057 2.759216 9.212399 3.745403 46 H 5.631137 6.950413 2.986267 9.629561 6.655880 47 H 6.631625 7.912891 3.468298 10.537621 7.735414 48 H 6.078781 6.931684 4.176378 11.318952 6.977471 11 12 13 14 15 11 C 0.000000 12 C 2.521865 0.000000 13 C 3.376538 1.552382 0.000000 14 C 4.787708 2.542290 1.564015 0.000000 15 C 5.880993 3.914493 2.559520 1.532896 0.000000 16 C 5.443527 2.965389 2.519267 1.503165 2.479287 17 C 7.205269 4.782235 4.812417 3.912260 4.669883 18 C 6.664750 4.379457 4.265416 3.667803 4.343467 19 C 10.366032 8.961059 8.922426 8.914767 9.256454 20 C 7.379178 5.359520 5.278039 4.930211 5.474232 21 C 8.372758 6.405058 6.524594 6.142671 6.763638 22 C 9.251259 7.484040 7.590598 7.340274 7.878846 23 C 9.248128 7.672104 7.623025 7.538112 7.927569 24 C 8.358160 6.825714 6.590751 6.593844 6.867336 25 C 7.381168 5.626944 5.335225 5.232170 5.557769 26 C 3.298513 2.514194 1.523564 2.534642 2.995349 27 C 3.715531 3.581455 2.532374 3.619876 3.662022 28 C 4.379168 4.721670 3.806794 4.767113 4.655435 29 C 4.687698 5.080743 4.350496 5.121828 5.094953 30 C 4.358244 4.392320 3.848265 4.420292 4.636255 31 C 3.667620 3.108328 2.562024 3.123458 3.615021 32 H 3.129844 4.455204 5.211938 6.625361 7.624635 33 H 1.081180 2.857381 3.579717 4.861588 5.901453 34 H 4.379001 2.657133 1.921978 2.475958 3.068800 35 H 4.904677 2.737527 2.167670 1.093603 2.154206 36 H 8.124482 5.740213 5.871711 4.948578 5.669465 37 H 8.619380 6.560599 6.817815 6.309373 7.041102 38 H 10.091464 8.347115 8.553517 8.271833 8.857523 39 H 8.604330 7.281310 6.931341 7.069765 7.209967 40 H 6.826835 5.136297 4.616109 4.606998 4.786270 41 H 4.003461 3.821815 2.723802 3.860148 3.813814 42 H 5.519995 6.128658 5.434340 6.172807 6.059359 43 H 5.007371 5.073192 4.697520 5.095312 5.349563 44 H 2.723437 1.091320 2.188142 2.813047 4.223470 45 H 3.300813 1.091454 2.176498 2.731048 4.174177 46 H 6.060818 4.218445 2.781372 2.167870 1.092440 47 H 6.834326 4.708110 3.511279 2.170678 1.092976 48 H 5.862021 4.237202 2.826539 2.173362 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431034 0.000000 18 C 2.227533 1.371067 0.000000 19 C 7.735473 6.607698 5.696574 0.000000 20 C 3.594575 2.534481 1.468871 4.227799 0.000000 21 C 4.719635 3.026272 2.501485 3.716143 1.402235 22 C 5.975437 4.403616 3.772378 2.451180 2.423294 23 C 6.322846 5.203700 4.267622 1.428962 2.798837 24 C 5.540644 4.941967 3.762313 2.451605 2.423589 25 C 4.157479 3.762143 2.485088 3.717193 1.401621 26 C 3.860738 6.240844 5.750907 10.286366 6.758520 27 C 4.869051 7.231741 6.548134 10.520074 7.364676 28 C 6.123410 8.524248 7.900752 11.855022 8.744375 29 C 6.573600 8.983626 8.547366 12.904740 9.541991 30 C 5.868561 8.213002 7.959324 12.724445 9.089794 31 C 4.527019 6.851184 6.606884 11.483764 7.761465 32 H 6.758448 7.930568 7.043744 8.882631 7.136720 33 H 5.722501 7.619772 7.213178 11.281481 8.075537 34 H 2.430911 4.179031 3.163830 7.097579 3.775239 35 H 2.118731 4.260978 4.330077 9.797720 5.699552 36 H 3.489921 1.080586 2.214866 6.603696 2.938897 37 H 4.826179 2.738254 2.728268 4.581830 2.162376 38 H 6.863461 5.067094 4.646695 2.673230 3.406838 39 H 6.182866 5.881423 4.632022 2.674407 3.407154 40 H 3.778426 4.032815 2.685214 4.591857 2.151389 41 H 4.886280 7.128798 6.269274 9.755619 6.899079 42 H 7.638080 10.050579 9.624049 13.922556 10.612544 43 H 6.513883 8.773800 8.661421 13.618662 9.866619 44 H 3.379792 5.135852 5.003853 9.876053 6.124072 45 H 2.551844 3.918645 3.530660 8.121833 4.475385 46 H 2.763975 4.793492 4.183901 8.565927 5.079213 47 H 2.689746 4.480953 4.392861 9.428135 5.578181 48 H 3.434284 5.704036 5.399761 10.234341 6.521909 21 22 23 24 25 21 C 0.000000 22 C 1.384605 0.000000 23 C 2.410316 1.401875 0.000000 24 C 2.788968 2.426814 1.400864 0.000000 25 C 2.414522 2.788907 2.410299 1.385653 0.000000 26 C 8.032175 9.073138 9.026369 7.917330 6.706650 27 C 8.697493 9.605049 9.358701 8.136213 7.051410 28 C 10.080284 10.988157 10.717694 9.473523 8.413097 29 C 10.841463 11.848991 11.704916 10.515505 9.373759 30 C 10.323807 11.431211 11.449934 10.355165 9.124522 31 C 8.970002 10.101162 10.181085 9.138537 7.876191 32 H 7.917042 8.364933 8.089134 7.319710 6.812346 33 H 9.096540 10.059663 10.113567 9.206415 8.149540 34 H 5.106664 6.000148 5.844633 4.726472 3.533659 35 H 6.800738 8.070070 8.397959 7.541061 6.166356 36 H 2.928530 4.248994 5.272000 5.286205 4.290012 37 H 1.085087 2.132828 3.388621 3.873828 3.402865 38 H 2.147003 1.084636 2.158345 3.409012 3.873514 39 H 3.873711 3.409312 2.157552 1.084752 2.148081 40 H 3.396243 3.873115 3.394017 2.142942 1.084234 41 H 8.249566 9.042470 8.664835 7.390313 6.406823 42 H 11.918876 12.915412 12.742534 11.532605 10.412768 43 H 11.054135 12.213749 12.315561 11.266760 10.003498 44 H 7.090751 8.248084 8.558006 7.779449 6.543355 45 H 5.418821 6.518524 6.814198 6.093038 4.902554 46 H 6.434493 7.421027 7.299954 6.144290 4.914710 47 H 6.773652 7.929275 8.084585 7.121493 5.810461 48 H 7.826542 8.928603 8.928065 7.816147 6.534760 26 27 28 29 30 26 C 0.000000 27 C 1.395043 0.000000 28 C 2.408678 1.386098 0.000000 29 C 2.827052 2.429249 1.385789 0.000000 30 C 2.444225 2.786292 2.382255 1.390774 0.000000 31 C 1.395957 2.380282 2.723377 2.395504 1.384942 32 H 5.626165 5.611560 6.434161 7.199439 7.211576 33 H 3.139211 3.651270 4.059882 4.058567 3.593093 34 H 3.193691 3.609111 4.993788 5.875540 5.632166 35 H 2.761147 4.038820 4.995892 5.052063 4.099020 36 H 7.294901 8.307893 9.595233 10.023913 9.208522 37 H 8.336408 9.142837 10.512473 11.159890 10.517814 38 H 10.052435 10.629837 12.015091 12.846488 12.382614 39 H 8.139714 8.173699 9.456912 10.591491 10.573092 40 H 5.885420 6.113718 7.453072 8.462915 8.305694 41 H 2.146785 1.082842 2.148169 3.404997 3.869052 42 H 3.910988 3.405551 2.147899 1.084140 2.164335 43 H 3.411440 3.870184 3.380222 2.164333 1.084430 44 H 2.738315 3.986757 4.924614 4.980505 4.046510 45 H 3.459708 4.486820 5.711427 6.134219 5.429849 46 H 3.321369 3.652053 4.734196 5.440076 5.222988 47 H 4.004650 4.723722 5.636652 5.958215 5.404408 48 H 2.663022 3.187330 3.924801 4.234206 3.847397 31 32 33 34 35 31 C 0.000000 32 H 6.474627 0.000000 33 H 3.096712 4.161174 0.000000 34 H 4.431782 5.006176 4.955152 0.000000 35 H 2.827944 7.117715 4.774171 3.479573 0.000000 36 H 7.848803 8.734369 8.544281 5.221306 5.204310 37 H 9.140808 8.379315 9.278113 5.636539 6.814481 38 H 11.036614 9.124008 10.903602 7.024681 8.939309 39 H 9.433695 7.367620 9.477432 5.013553 8.079099 40 H 7.116597 6.442812 7.556302 2.745329 5.623869 41 H 3.368768 5.268888 4.210060 3.169459 4.519632 42 H 3.389591 7.981151 4.825576 6.929604 6.059140 43 H 2.135595 8.001923 4.102865 6.553202 4.570974 44 H 2.802911 5.153038 2.684166 3.639727 2.561289 45 H 4.102895 4.594191 3.789873 2.552729 3.023462 46 H 4.247018 7.398989 6.235659 2.645241 3.062043 47 H 4.425975 8.583016 6.822733 3.878702 2.513548 48 H 3.064547 7.871758 5.722124 3.741926 2.475424 36 37 38 39 40 36 H 0.000000 37 H 2.306298 0.000000 38 H 4.708702 2.457359 0.000000 39 H 6.300797 4.958538 4.304346 0.000000 40 H 4.762307 4.299307 4.957734 2.473280 0.000000 41 H 8.205813 8.805826 10.089005 7.325816 5.424034 42 H 11.086945 12.243071 13.918178 11.567188 9.481810 43 H 9.720005 11.164823 13.133856 11.537019 9.226524 44 H 6.026771 7.105100 9.057598 8.292926 6.097996 45 H 4.824030 5.524059 7.339267 6.663002 4.587414 46 H 5.804959 6.869997 8.446107 6.371792 4.036287 47 H 5.371679 6.958740 8.858054 7.541116 5.154707 48 H 6.700744 8.106417 9.918035 8.081690 5.696864 41 42 43 44 45 41 H 0.000000 42 H 4.290188 0.000000 43 H 4.953019 2.522816 0.000000 44 H 4.472733 5.980330 4.525078 0.000000 45 H 4.562867 7.193140 6.080562 1.772832 0.000000 46 H 3.490958 6.395617 6.058425 4.762414 4.401569 47 H 4.892051 6.872588 5.984573 4.908057 4.821363 48 H 3.550051 5.131462 4.545244 4.413726 4.734805 46 47 48 46 H 0.000000 47 H 1.775625 0.000000 48 H 1.774715 1.771422 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305709 0.0724290 0.0656214 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9941710053 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= -0.000194 -0.000059 0.000110 Rot= 1.000000 0.000003 -0.000004 0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3308. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 3614 3367. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3308. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3130 1504. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 A.U. after 5 cycles NFock= 5 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 0.000007636 -0.000002323 -0.000001798 2 9 -0.000002717 0.000002356 0.000001245 3 9 -0.000005033 0.000002452 0.000003649 4 8 -0.000006306 0.000001457 0.000004968 5 7 0.000007173 -0.000009892 0.000006857 6 7 -0.000003160 -0.000007117 -0.000004869 7 7 -0.000001608 -0.000005911 -0.000003162 8 7 0.000010694 -0.000005569 0.000006449 9 7 -0.000000095 -0.000003798 0.000000481 10 6 -0.000004964 0.000009099 0.000003024 11 6 0.000004316 0.000011704 -0.000001682 12 6 -0.000001527 0.000012156 0.000005178 13 6 0.000005738 -0.000013214 0.000004379 14 6 0.000004589 0.000004373 0.000001674 15 6 -0.000004287 -0.000000170 -0.000001541 16 6 -0.000019548 0.000002483 -0.000001043 17 6 0.000000032 -0.000002010 0.000005303 18 6 -0.000001805 0.000002976 -0.000008105 19 6 -0.000002269 0.000003653 -0.000003632 20 6 -0.000000145 -0.000000504 -0.000003050 21 6 0.000000839 -0.000002151 0.000006274 22 6 -0.000007457 0.000002215 0.000000314 23 6 0.000004933 -0.000004894 -0.000002109 24 6 -0.000000116 -0.000001181 -0.000000624 25 6 0.000000557 -0.000000203 -0.000001672 26 6 0.000001232 0.000003252 -0.000003071 27 6 -0.000001756 0.000000233 0.000001340 28 6 0.000008340 -0.000001250 -0.000008525 29 6 -0.000001630 0.000001506 0.000003315 30 6 -0.000001176 0.000001261 0.000002395 31 6 0.000003646 -0.000001663 -0.000004836 32 1 -0.000000666 -0.000001567 0.000000922 33 1 0.000001450 -0.000001135 0.000000224 34 1 0.000001715 0.000003990 -0.000007554 35 1 0.000001634 0.000001101 -0.000000094 36 1 -0.000002548 0.000000700 -0.000000933 37 1 0.000000055 -0.000001031 -0.000000255 38 1 -0.000000793 -0.000001227 -0.000000129 39 1 0.000000250 -0.000000955 -0.000001806 40 1 0.000001019 -0.000001163 0.000000042 41 1 -0.000000514 0.000000462 0.000001534 42 1 0.000000667 0.000001280 -0.000000135 43 1 0.000000492 0.000001146 0.000000258 44 1 0.000000708 -0.000000956 0.000002991 45 1 -0.000000237 -0.000001268 -0.000001086 46 1 0.000001285 0.000000365 0.000000481 47 1 0.000001459 0.000001119 -0.000000331 48 1 -0.000000099 -0.000000188 -0.000001253 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019548 RMS 0.000004195 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010070 RMS 0.000002012 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= -7.78D-09 DEPred=-7.27D-09 R= 1.07D+00 Trust test= 1.07D+00 RLast= 1.05D-03 DXMaxT set to 1.06D-01 ITU= 0 0 0 0 0 0 1 0 0 0 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00175 0.00288 0.00331 0.00409 0.00765 Eigenvalues --- 0.00960 0.00970 0.01317 0.01577 0.01628 Eigenvalues --- 0.01802 0.01876 0.02048 0.02072 0.02078 Eigenvalues --- 0.02139 0.02148 0.02181 0.02183 0.02186 Eigenvalues --- 0.02193 0.02210 0.02216 0.02218 0.02236 Eigenvalues --- 0.02244 0.02262 0.02267 0.02280 0.02423 Eigenvalues --- 0.02442 0.02483 0.02608 0.03170 0.04490 Eigenvalues --- 0.04710 0.04778 0.05108 0.05462 0.05557 Eigenvalues --- 0.05633 0.05848 0.05951 0.06549 0.07008 Eigenvalues --- 0.07195 0.08477 0.08509 0.09645 0.12721 Eigenvalues --- 0.15242 0.15382 0.15724 0.15942 0.15997 Eigenvalues --- 0.16000 0.16001 0.16003 0.16004 0.16011 Eigenvalues --- 0.16024 0.16053 0.16164 0.16770 0.18335 Eigenvalues --- 0.19085 0.19667 0.20535 0.22003 0.22205 Eigenvalues --- 0.22727 0.22953 0.23141 0.23429 0.23802 Eigenvalues --- 0.24034 0.24602 0.24936 0.24981 0.25003 Eigenvalues --- 0.25072 0.25162 0.25741 0.25803 0.26304 Eigenvalues --- 0.27569 0.27769 0.29369 0.29900 0.30898 Eigenvalues --- 0.31608 0.33448 0.34261 0.34482 0.34506 Eigenvalues --- 0.34537 0.34605 0.34727 0.34805 0.35328 Eigenvalues --- 0.35419 0.35452 0.35476 0.35485 0.35510 Eigenvalues --- 0.35660 0.35851 0.35968 0.36128 0.36455 Eigenvalues --- 0.39915 0.40178 0.41108 0.41752 0.42453 Eigenvalues --- 0.43070 0.43524 0.45514 0.46497 0.46718 Eigenvalues --- 0.46908 0.47016 0.47110 0.47631 0.47725 Eigenvalues --- 0.47988 0.48149 0.50578 0.51525 0.52405 Eigenvalues --- 0.53756 0.54491 0.56268 0.56554 0.60192 Eigenvalues --- 0.65471 0.68267 1.26712 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-2.98341819D-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: 1.33378 -0.33378 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00013061 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27907 -0.00001 -0.00001 -0.00002 -0.00003 3.27904 R2 3.23777 -0.00000 -0.00000 -0.00000 -0.00001 3.23777 R3 2.55706 0.00000 0.00000 0.00001 0.00001 2.55707 R4 2.53669 -0.00001 -0.00000 -0.00001 -0.00001 2.53667 R5 2.64919 -0.00001 -0.00000 -0.00001 -0.00002 2.64917 R6 1.84580 -0.00001 0.00001 -0.00001 0.00000 1.84580 R7 2.54820 -0.00001 -0.00000 -0.00001 -0.00001 2.54819 R8 2.54154 0.00001 0.00000 0.00001 0.00001 2.54156 R9 2.72920 -0.00000 -0.00000 -0.00001 -0.00001 2.72919 R10 2.49585 0.00000 0.00000 0.00000 0.00000 2.49586 R11 2.56472 -0.00000 -0.00000 -0.00000 -0.00000 2.56472 R12 2.49619 -0.00001 -0.00000 -0.00001 -0.00001 2.49618 R13 2.46431 0.00001 0.00001 0.00001 0.00002 2.46433 R14 2.60307 -0.00000 -0.00000 -0.00001 -0.00001 2.60307 R15 2.19649 0.00000 0.00000 0.00000 0.00000 2.19649 R16 2.04433 -0.00000 0.00000 -0.00000 -0.00000 2.04433 R17 2.04313 -0.00000 -0.00000 -0.00000 -0.00000 2.04313 R18 2.93358 0.00001 0.00000 0.00002 0.00002 2.93360 R19 2.06230 -0.00000 -0.00000 -0.00000 -0.00000 2.06229 R20 2.06255 -0.00000 -0.00000 0.00000 -0.00000 2.06255 R21 2.95556 -0.00000 0.00000 -0.00001 -0.00000 2.95556 R22 2.87912 0.00001 0.00001 0.00002 0.00002 2.87914 R23 2.89675 0.00000 0.00000 0.00000 0.00001 2.89676 R24 2.84057 0.00000 0.00000 0.00001 0.00001 2.84058 R25 2.06661 -0.00000 0.00000 -0.00000 -0.00000 2.06661 R26 2.06441 0.00000 0.00000 0.00000 0.00000 2.06442 R27 2.06543 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59094 0.00000 0.00000 0.00000 0.00000 2.59094 R30 2.04201 0.00000 -0.00000 0.00000 0.00000 2.04201 R31 2.77576 0.00000 0.00000 -0.00000 -0.00000 2.77576 R32 2.70035 -0.00000 -0.00000 -0.00000 -0.00001 2.70034 R33 2.64984 0.00000 0.00000 0.00000 0.00001 2.64985 R34 2.64868 0.00000 0.00000 -0.00000 -0.00000 2.64868 R35 2.61652 -0.00000 -0.00000 -0.00001 -0.00001 2.61652 R36 2.05052 -0.00000 -0.00000 0.00000 -0.00000 2.05052 R37 2.64916 0.00001 0.00000 0.00001 0.00001 2.64917 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64725 0.00000 -0.00000 -0.00000 -0.00000 2.64725 R40 2.61851 -0.00000 0.00000 0.00000 0.00000 2.61851 R41 2.04988 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 -0.00000 0.00000 -0.00000 2.04890 R43 2.63625 -0.00000 -0.00000 -0.00000 -0.00000 2.63625 R44 2.63798 0.00000 0.00000 0.00000 0.00001 2.63798 R45 2.61935 0.00000 0.00000 0.00001 0.00001 2.61935 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61876 0.00000 -0.00000 -0.00000 -0.00000 2.61876 R48 2.62818 -0.00000 0.00000 0.00000 0.00000 2.62818 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61716 -0.00000 -0.00000 -0.00000 -0.00001 2.61715 R51 2.04928 -0.00000 0.00000 0.00000 0.00000 2.04928 A1 1.56464 0.00000 0.00000 0.00001 0.00001 1.56465 A2 1.85758 0.00000 -0.00000 -0.00000 -0.00001 1.85757 A3 1.91395 0.00000 -0.00000 0.00001 0.00000 1.91395 A4 2.11036 -0.00000 0.00000 0.00000 0.00000 2.11036 A5 2.25826 -0.00000 0.00000 -0.00001 -0.00000 2.25825 A6 1.78747 -0.00000 0.00001 -0.00001 -0.00000 1.78747 A7 1.78454 -0.00000 0.00000 -0.00000 0.00000 1.78455 A8 1.96019 -0.00000 0.00000 -0.00001 -0.00001 1.96019 A9 2.01052 0.00000 -0.00000 0.00001 0.00000 2.01052 A10 2.12143 -0.00000 0.00000 -0.00001 -0.00001 2.12142 A11 2.15120 -0.00000 0.00000 0.00000 0.00001 2.15121 A12 1.92828 -0.00000 -0.00000 -0.00000 -0.00000 1.92827 A13 2.14580 0.00000 -0.00000 0.00000 0.00000 2.14580 A14 2.20906 0.00000 0.00000 0.00000 0.00000 2.20906 A15 1.96615 -0.00000 -0.00000 -0.00001 -0.00001 1.96613 A16 1.89999 0.00000 0.00001 0.00001 0.00002 1.90001 A17 1.85810 0.00000 -0.00000 0.00000 -0.00000 1.85810 A18 1.92874 0.00000 0.00001 0.00001 0.00002 1.92876 A19 1.91264 -0.00000 -0.00001 -0.00001 -0.00002 1.91262 A20 1.89580 -0.00000 -0.00000 -0.00000 -0.00001 1.89580 A21 1.91773 -0.00000 -0.00001 -0.00000 -0.00001 1.91772 A22 1.92662 0.00000 0.00001 0.00001 0.00001 1.92663 A23 1.87161 -0.00000 0.00001 -0.00001 -0.00000 1.87161 A24 1.90814 0.00000 -0.00000 0.00000 0.00000 1.90814 A25 1.91361 0.00000 -0.00000 0.00000 0.00000 1.91361 A26 1.92591 -0.00000 -0.00001 -0.00000 -0.00001 1.92590 A27 1.94557 -0.00000 -0.00000 0.00000 -0.00000 1.94557 A28 1.92732 0.00000 0.00000 0.00003 0.00003 1.92734 A29 1.88483 -0.00000 -0.00000 -0.00002 -0.00002 1.88481 A30 1.91097 -0.00000 0.00000 -0.00002 -0.00001 1.91095 A31 1.90345 0.00000 0.00000 0.00000 0.00001 1.90346 A32 1.89058 -0.00000 -0.00000 0.00000 0.00000 1.89059 A33 1.92335 -0.00000 -0.00001 -0.00001 -0.00002 1.92333 A34 1.92667 0.00000 0.00000 0.00000 0.00001 1.92668 A35 1.93062 0.00000 0.00000 0.00001 0.00001 1.93064 A36 1.89682 0.00000 0.00000 -0.00000 -0.00000 1.89682 A37 1.89567 -0.00000 -0.00000 -0.00000 -0.00000 1.89567 A38 1.88984 -0.00000 -0.00000 0.00000 0.00000 1.88984 A39 1.98237 -0.00000 -0.00000 -0.00000 -0.00000 1.98236 A40 2.14280 0.00000 0.00001 0.00001 0.00002 2.14283 A41 2.15774 -0.00000 -0.00001 -0.00001 -0.00002 2.15771 A42 1.92755 -0.00000 0.00000 -0.00001 -0.00001 1.92754 A43 2.10677 -0.00000 -0.00001 -0.00001 -0.00002 2.10675 A44 2.24861 0.00000 0.00001 0.00002 0.00003 2.24864 A45 1.98994 0.00000 -0.00000 0.00001 0.00001 1.98995 A46 2.08828 -0.00000 0.00000 -0.00000 -0.00000 2.08828 A47 2.20486 -0.00000 0.00000 -0.00001 -0.00000 2.20486 A48 2.11523 -0.00000 -0.00000 -0.00000 -0.00001 2.11523 A49 2.09292 0.00000 0.00001 0.00000 0.00001 2.09293 A50 2.07503 0.00000 -0.00000 0.00000 -0.00000 2.07503 A51 2.10855 -0.00000 0.00000 -0.00000 0.00000 2.10856 A52 2.09844 0.00000 0.00000 -0.00000 0.00000 2.09844 A53 2.07604 -0.00000 -0.00001 0.00000 -0.00000 2.07604 A54 2.09029 -0.00000 -0.00000 -0.00000 -0.00000 2.09029 A55 2.09989 -0.00000 0.00000 0.00000 0.00000 2.09989 A56 2.09297 0.00000 0.00000 -0.00000 -0.00000 2.09297 A57 2.09378 -0.00000 -0.00000 -0.00000 -0.00000 2.09378 A58 2.09562 -0.00000 0.00000 0.00000 0.00000 2.09562 A59 2.09378 0.00000 -0.00000 -0.00000 -0.00000 2.09378 A60 2.09023 -0.00000 0.00000 0.00000 0.00000 2.09023 A61 2.09300 0.00000 0.00000 0.00000 0.00000 2.09300 A62 2.09995 -0.00000 -0.00000 -0.00000 -0.00000 2.09995 A63 2.10844 -0.00000 0.00000 -0.00000 -0.00000 2.10844 A64 2.08254 0.00000 0.00001 0.00001 0.00001 2.08255 A65 2.09218 -0.00000 -0.00001 -0.00001 -0.00001 2.09217 A66 2.09986 -0.00000 -0.00000 -0.00001 -0.00001 2.09985 A67 2.14041 0.00000 0.00000 0.00001 0.00001 2.14042 A68 2.04281 -0.00000 0.00000 -0.00000 -0.00000 2.04281 A69 2.09459 0.00000 0.00000 0.00000 0.00001 2.09459 A70 2.08653 -0.00000 -0.00001 -0.00001 -0.00002 2.08652 A71 2.10206 0.00000 0.00001 0.00001 0.00001 2.10207 A72 2.07032 0.00000 0.00000 0.00000 0.00001 2.07032 A73 2.07625 0.00000 0.00000 0.00000 0.00000 2.07625 A74 2.13662 -0.00000 -0.00000 -0.00001 -0.00001 2.13661 A75 2.06268 0.00000 0.00000 0.00000 0.00001 2.06268 A76 2.10029 -0.00000 -0.00000 -0.00000 -0.00001 2.10028 A77 2.12022 -0.00000 -0.00000 -0.00000 -0.00000 2.12022 A78 2.08244 0.00000 -0.00000 -0.00000 -0.00000 2.08244 A79 2.11981 -0.00000 -0.00000 -0.00000 -0.00000 2.11981 A80 2.08093 0.00000 0.00000 0.00000 0.00000 2.08094 A81 2.08299 0.00000 -0.00000 0.00001 0.00000 2.08299 A82 2.05296 -0.00000 0.00000 -0.00001 -0.00000 2.05295 A83 2.14723 0.00000 -0.00000 0.00000 0.00000 2.14724 A84 3.14102 -0.00000 -0.00000 -0.00000 -0.00001 3.14102 A85 3.14239 0.00000 -0.00001 0.00005 0.00004 3.14243 D1 0.00061 0.00000 -0.00002 0.00003 0.00002 0.00063 D2 3.11767 -0.00000 -0.00002 0.00001 -0.00001 3.11766 D3 0.00680 -0.00000 0.00001 -0.00003 -0.00002 0.00678 D4 -3.11239 -0.00000 0.00000 -0.00001 -0.00001 -3.11240 D5 1.26821 0.00000 -0.00001 -0.00000 -0.00002 1.26819 D6 -0.83758 -0.00000 -0.00001 -0.00001 -0.00002 -0.83760 D7 -2.93621 0.00000 -0.00001 -0.00001 -0.00002 -2.93623 D8 0.00277 0.00000 -0.00002 0.00010 0.00008 0.00285 D9 3.10999 0.00000 -0.00001 0.00013 0.00012 3.11011 D10 -0.00387 -0.00000 -0.00002 -0.00004 -0.00005 -0.00393 D11 -3.13544 -0.00000 0.00000 -0.00006 -0.00006 -3.13549 D12 -3.10731 -0.00000 -0.00003 -0.00006 -0.00009 -3.10740 D13 0.04431 -0.00000 -0.00000 -0.00009 -0.00009 0.04421 D14 -1.56791 0.00000 -0.00005 -0.00004 -0.00009 -1.56801 D15 2.56958 -0.00000 -0.00007 -0.00005 -0.00012 2.56946 D16 0.52889 -0.00000 -0.00007 -0.00006 -0.00012 0.52876 D17 1.53180 0.00000 -0.00004 -0.00001 -0.00005 1.53175 D18 -0.61389 -0.00000 -0.00006 -0.00002 -0.00008 -0.61397 D19 -2.65458 -0.00000 -0.00006 -0.00003 -0.00008 -2.65467 D20 -0.00087 -0.00000 0.00005 -0.00014 -0.00009 -0.00096 D21 3.13316 0.00000 -0.00000 -0.00001 -0.00001 3.13314 D22 -0.00135 0.00000 -0.00006 0.00012 0.00006 -0.00129 D23 -3.13523 -0.00000 -0.00000 -0.00001 -0.00002 -3.13525 D24 0.00307 -0.00000 0.00004 -0.00004 -0.00000 0.00306 D25 3.13418 -0.00000 0.00002 -0.00002 0.00000 3.13418 D26 -0.00791 -0.00000 0.00002 -0.00002 -0.00001 -0.00792 D27 -3.12472 0.00000 0.00002 -0.00000 0.00001 -3.12471 D28 0.01347 0.00000 -0.00001 -0.00000 -0.00001 0.01346 D29 3.14091 -0.00000 -0.00000 0.00001 0.00001 3.14092 D30 0.92023 -0.00000 -0.00007 0.00003 -0.00004 0.92019 D31 3.03714 0.00000 -0.00006 0.00004 -0.00003 3.03711 D32 -1.13260 -0.00000 -0.00007 0.00004 -0.00004 -1.13263 D33 3.04975 -0.00000 -0.00005 0.00004 -0.00001 3.04974 D34 -1.11652 0.00000 -0.00004 0.00004 0.00000 -1.11652 D35 0.99693 0.00000 -0.00005 0.00005 -0.00000 0.99692 D36 -1.14485 -0.00000 -0.00006 0.00004 -0.00002 -1.14487 D37 0.97206 0.00000 -0.00005 0.00004 -0.00001 0.97205 D38 3.08551 0.00000 -0.00006 0.00005 -0.00001 3.08549 D39 -1.05113 0.00000 -0.00001 -0.00001 -0.00002 -1.05115 D40 1.07721 -0.00000 -0.00001 -0.00001 -0.00002 1.07718 D41 3.14146 0.00000 -0.00002 -0.00000 -0.00002 3.14144 D42 3.12054 0.00000 -0.00001 -0.00001 -0.00002 3.12052 D43 -1.03431 -0.00000 -0.00001 -0.00001 -0.00002 -1.03433 D44 1.02994 0.00000 -0.00001 -0.00000 -0.00002 1.02992 D45 1.01458 -0.00000 -0.00001 -0.00002 -0.00002 1.01456 D46 -3.14027 -0.00000 -0.00000 -0.00002 -0.00002 -3.14030 D47 -1.07603 -0.00000 -0.00001 -0.00001 -0.00002 -1.07604 D48 -0.01359 0.00000 -0.00001 0.00001 0.00001 -0.01358 D49 -3.13894 0.00000 -0.00001 -0.00000 -0.00001 -3.13895 D50 2.06783 -0.00000 -0.00001 0.00001 -0.00000 2.06783 D51 -1.05752 -0.00000 -0.00001 -0.00001 -0.00002 -1.05754 D52 -2.11266 -0.00000 -0.00002 0.00001 -0.00000 -2.11267 D53 1.04516 -0.00000 -0.00002 -0.00000 -0.00002 1.04515 D54 1.00618 0.00000 -0.00003 -0.00003 -0.00006 1.00612 D55 3.10154 0.00000 -0.00003 -0.00004 -0.00007 3.10147 D56 -1.09029 0.00000 -0.00002 -0.00003 -0.00006 -1.09035 D57 -1.13157 -0.00000 -0.00003 -0.00006 -0.00009 -1.13166 D58 0.96379 -0.00000 -0.00003 -0.00006 -0.00009 0.96369 D59 3.05514 -0.00000 -0.00003 -0.00005 -0.00008 3.05506 D60 3.08574 -0.00000 -0.00003 -0.00005 -0.00008 3.08565 D61 -1.10209 -0.00000 -0.00003 -0.00006 -0.00009 -1.10218 D62 0.98926 -0.00000 -0.00003 -0.00005 -0.00008 0.98919 D63 2.36220 0.00000 0.00002 0.00010 0.00012 2.36232 D64 -0.80640 0.00000 0.00002 0.00007 0.00010 -0.80630 D65 -1.77238 0.00000 0.00002 0.00010 0.00013 -1.77226 D66 1.34220 0.00000 0.00002 0.00008 0.00010 1.34230 D67 0.30148 0.00000 0.00003 0.00010 0.00013 0.30161 D68 -2.86713 -0.00000 0.00003 0.00008 0.00011 -2.86702 D69 -0.01275 0.00000 -0.00001 0.00003 0.00002 -0.01273 D70 -3.13907 0.00000 -0.00001 0.00002 0.00000 -3.13907 D71 3.10412 0.00000 0.00000 0.00001 0.00001 3.10413 D72 -0.02220 0.00000 -0.00000 -0.00001 -0.00001 -0.02221 D73 2.87531 0.00000 0.00010 -0.00001 0.00009 2.87540 D74 -0.26773 0.00000 0.00010 -0.00002 0.00009 -0.26764 D75 -0.28233 0.00000 0.00011 -0.00000 0.00011 -0.28222 D76 2.85782 0.00000 0.00011 -0.00000 0.00011 2.85793 D77 3.12990 -0.00000 0.00001 -0.00000 0.00000 3.12991 D78 -0.03036 -0.00000 0.00001 -0.00000 0.00001 -0.03035 D79 -0.01026 -0.00000 0.00001 -0.00000 0.00001 -0.01026 D80 3.11266 0.00000 0.00001 -0.00000 0.00001 3.11267 D81 -3.13300 0.00000 -0.00001 0.00000 -0.00000 -3.13301 D82 0.00040 0.00000 -0.00001 -0.00000 -0.00001 0.00039 D83 0.00718 0.00000 -0.00001 0.00000 -0.00001 0.00717 D84 3.14058 -0.00000 -0.00001 -0.00000 -0.00001 3.14057 D85 0.00622 0.00000 -0.00000 0.00000 -0.00000 0.00621 D86 3.13848 0.00000 0.00000 0.00000 0.00000 3.13848 D87 -3.11694 -0.00000 -0.00001 0.00000 -0.00001 -3.11695 D88 0.01532 -0.00000 -0.00000 0.00000 -0.00000 0.01532 D89 3.13930 -0.00000 -0.00000 0.00000 0.00000 3.13930 D90 0.00103 -0.00000 -0.00000 -0.00000 -0.00000 0.00102 D91 0.00699 -0.00000 -0.00000 0.00000 -0.00000 0.00699 D92 -3.13128 -0.00000 -0.00001 -0.00000 -0.00001 -3.13128 D93 3.14086 0.00000 0.00000 -0.00000 -0.00000 3.14086 D94 0.00273 0.00000 -0.00000 -0.00000 -0.00000 0.00273 D95 -0.00406 0.00000 0.00000 -0.00000 0.00000 -0.00406 D96 3.14099 0.00000 0.00000 0.00000 0.00000 3.14100 D97 -0.00011 -0.00000 0.00000 -0.00000 0.00000 -0.00010 D98 -3.13346 0.00000 0.00001 0.00000 0.00001 -3.13346 D99 3.13801 -0.00000 0.00000 -0.00000 0.00000 3.13801 D100 0.00465 0.00000 0.00001 0.00000 0.00001 0.00466 D101 -3.12611 -0.00000 0.00000 -0.00000 -0.00000 -3.12611 D102 0.01443 -0.00000 0.00000 -0.00001 -0.00001 0.01442 D103 0.00013 0.00000 0.00000 0.00001 0.00001 0.00014 D104 3.14067 0.00000 0.00000 0.00000 0.00000 3.14068 D105 -0.01262 0.00000 -0.00000 0.00001 0.00001 -0.01261 D106 3.12606 -0.00000 -0.00000 -0.00000 -0.00001 3.12606 D107 -3.13848 -0.00000 -0.00000 -0.00000 -0.00000 -3.13848 D108 0.00021 -0.00000 -0.00000 -0.00002 -0.00002 0.00019 D109 3.14107 -0.00000 0.00000 -0.00001 -0.00000 3.14106 D110 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D111 0.00053 0.00000 0.00000 0.00000 0.00001 0.00054 D112 -3.14091 0.00000 0.00000 0.00001 0.00001 -3.14089 D113 -3.14117 -0.00000 -0.00000 -0.00000 -0.00001 -3.14117 D114 0.00016 0.00000 -0.00000 0.00000 -0.00000 0.00016 D115 0.00027 -0.00000 -0.00000 -0.00001 -0.00001 0.00026 D116 -3.14158 -0.00000 -0.00000 -0.00001 -0.00001 -3.14159 D117 0.00006 0.00000 -0.00000 0.00001 0.00001 0.00007 D118 -3.14080 0.00000 0.00000 0.00000 0.00001 -3.14079 D119 -3.14126 -0.00000 -0.00000 0.00000 0.00000 -3.14126 D120 0.00106 -0.00000 0.00000 -0.00000 0.00000 0.00106 D121 3.13842 -0.00000 0.00000 -0.00001 -0.00000 3.13842 D122 -0.00031 0.00000 0.00000 0.00001 0.00001 -0.00030 D123 -0.00388 -0.00000 0.00000 -0.00001 -0.00000 -0.00389 D124 3.14057 0.00000 0.00000 0.00001 0.00001 3.14058 Item Value Threshold Converged? Maximum Force 0.000010 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000743 0.000006 NO RMS Displacement 0.000131 0.000004 NO Predicted change in Energy=-2.646491D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963946 7.975258 6.692545 2 9 0 -2.001300 10.812156 2.800610 3 9 0 2.380840 9.369891 -0.041568 4 8 0 1.081671 8.427940 4.472775 5 7 0 1.113029 11.199920 5.092942 6 7 0 2.115447 10.927914 5.952865 7 7 0 2.702509 12.609214 4.559647 8 7 0 -0.488471 7.381169 6.490025 9 7 0 3.763580 4.213937 11.973948 10 6 0 3.041940 11.797778 5.593245 11 6 0 1.480444 12.199155 4.271126 12 6 0 -0.110864 10.433475 5.113691 13 6 0 -0.055771 9.193701 4.181036 14 6 0 -1.351894 8.340567 4.376902 15 6 0 -1.362345 7.116052 3.454821 16 6 0 -1.474240 7.892827 5.806614 17 6 0 -2.183560 7.277787 8.049051 18 6 0 -0.863951 7.033006 7.768798 19 6 0 2.979780 4.694587 11.262860 20 6 0 0.123596 6.439571 8.679931 21 6 0 -0.114733 6.363731 10.059685 22 6 0 0.815746 5.790254 10.909657 23 6 0 2.015275 5.284784 10.389177 24 6 0 2.268855 5.362408 9.013645 25 6 0 1.328732 5.935226 8.172168 26 6 0 0.065401 9.648017 2.731830 27 6 0 1.181937 9.294159 1.974021 28 6 0 1.294493 9.726270 0.661813 29 6 0 0.328245 10.510837 0.052527 30 6 0 -0.790359 10.871026 0.796329 31 6 0 -0.900874 10.438646 2.107394 32 1 0 3.995460 11.851684 6.101392 33 1 0 0.834221 12.593204 3.499070 34 1 0 0.907080 7.988407 5.327395 35 1 0 -2.211804 8.973348 4.140026 36 1 0 -2.733584 7.070212 8.955723 37 1 0 -1.028412 6.771577 10.479525 38 1 0 0.624365 5.738417 11.976017 39 1 0 3.197514 4.971554 8.611753 40 1 0 1.519841 5.989403 7.106286 41 1 0 1.956966 8.682373 2.418538 42 1 0 0.450779 10.829976 -0.976306 43 1 0 -1.578965 11.482776 0.372241 44 1 0 -0.940245 11.085482 4.834426 45 1 0 -0.255017 10.108814 6.145721 46 1 0 -0.479305 6.499198 3.636927 47 1 0 -2.254887 6.511427 3.634792 48 1 0 -1.362578 7.423897 2.406329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911398 0.000000 3 F 8.709766 5.418603 0.000000 4 O 4.636735 4.240911 4.791075 0.000000 5 N 5.438648 3.886411 5.596387 2.840680 0.000000 6 N 5.921616 5.186301 6.199282 3.083704 1.348443 7 N 7.624403 5.333803 5.636299 4.485278 2.190197 8 N 2.553807 5.260428 7.406056 2.762313 4.370298 9 N 9.343466 12.685443 13.147944 9.012106 10.157638 10 C 7.203526 5.848465 6.171128 4.056344 2.080490 11 C 6.592205 4.026006 5.235912 3.797597 1.344934 12 C 4.083587 3.011228 5.823787 2.419728 1.444224 13 C 4.031100 2.882717 4.878371 1.401882 2.494510 14 C 2.845060 3.002528 5.875006 2.437019 3.842455 15 C 3.712979 3.807550 5.596067 2.954740 5.048652 16 C 1.735193 4.223308 7.158533 2.932261 4.259126 17 C 1.713353 6.330175 9.522015 4.977383 5.915168 18 C 2.540893 6.344953 8.774481 4.073703 5.332150 19 C 8.184037 11.569161 12.247746 7.977845 9.158166 20 C 3.980070 7.628965 9.473461 4.750967 6.042052 21 C 4.696027 8.720195 10.830522 6.075024 7.040218 22 C 6.069955 9.945446 11.627237 6.961434 7.949027 23 C 6.759910 10.211321 11.208130 6.764234 7.990806 24 C 6.292592 9.302462 9.902997 5.605926 7.126317 25 C 4.977761 7.982932 8.964893 4.467681 6.102882 26 C 5.259499 2.373016 3.623582 2.356328 3.013432 27 C 6.418123 3.622231 2.346424 2.646537 3.655727 28 C 7.587494 4.076254 1.342350 4.031672 4.673272 29 C 7.833104 3.615181 2.350268 4.944158 5.147475 30 C 6.919198 2.342431 3.607213 4.794727 4.710832 31 C 5.598942 1.353143 4.065701 3.683537 3.680875 32 H 7.988082 6.923648 6.819256 4.781692 3.122527 33 H 6.778626 3.420550 5.031689 4.284712 2.135276 34 H 4.104711 4.776701 5.736395 0.976753 3.226639 35 H 2.842050 2.284637 6.223774 3.354872 4.113415 36 H 2.448296 7.240428 10.601750 6.041227 6.839006 37 H 4.419995 8.731468 11.360794 6.578529 7.294605 38 H 6.767165 10.808563 12.676559 7.983816 8.800200 39 H 7.118230 9.742160 9.741267 5.792628 7.451151 40 H 4.921296 7.361809 7.953668 3.615777 5.600762 41 H 6.556105 4.511078 2.589300 2.247391 3.768648 42 H 8.866851 4.503122 2.594363 5.988346 6.116470 43 H 7.359829 2.554422 4.507281 5.764146 5.441677 44 H 4.149875 2.310185 6.143954 3.358789 2.072645 45 H 3.491328 3.838485 6.765818 2.722282 2.042157 46 H 4.205829 4.649462 5.472900 2.618269 5.172262 47 H 3.463441 4.388215 6.570875 3.938001 5.954076 48 H 4.608690 3.470406 4.877732 3.354497 5.254033 6 7 8 9 10 6 N 0.000000 7 N 2.261077 0.000000 8 N 4.432644 6.421929 0.000000 9 N 9.167730 11.250707 7.627890 0.000000 10 C 1.320750 1.357191 5.724898 9.937242 0.000000 11 C 2.201711 1.320923 5.658014 11.327395 2.085036 12 C 2.430050 3.599427 3.369488 10.037783 3.468641 13 C 3.295612 4.406493 2.967142 10.005746 4.286184 14 C 4.604398 5.890071 2.476133 10.045509 5.721677 15 C 5.732848 6.922319 3.169606 10.357262 6.774153 16 C 4.703084 6.422186 1.304065 8.888475 5.974116 17 C 6.016551 8.029554 2.305337 7.756318 7.332609 18 C 5.229219 7.356112 1.377484 6.858898 6.533917 19 C 8.233923 10.375513 6.482780 1.162331 9.088659 20 C 5.616901 7.854427 2.461082 5.390127 6.837744 21 C 6.532339 8.785974 3.730595 4.829837 7.709899 22 C 7.256346 9.506878 4.874950 3.508164 8.325294 23 C 7.178845 9.386320 5.085957 2.591290 8.153165 24 C 6.353485 8.517180 4.248165 3.509498 7.328765 25 C 5.520069 7.712308 2.867505 4.831650 6.629890 26 C 4.026896 4.366227 4.423732 11.341186 4.654993 27 C 4.401340 4.470704 5.181128 11.509651 4.777709 28 C 5.487545 5.048464 6.530430 12.823673 5.627055 29 C 6.179161 5.509487 7.204390 13.913042 6.302374 30 C 5.919189 5.420700 6.684939 13.783843 6.209331 31 C 4.911743 4.869217 5.359636 12.563957 5.435457 32 H 2.099966 2.150012 6.343672 9.637212 1.081812 33 H 3.230455 2.148390 6.153100 12.272604 3.145202 34 H 3.239146 5.016459 1.915205 8.159833 4.374884 35 H 5.082501 6.127486 3.320753 10.942007 6.139307 36 H 6.885646 8.919481 3.349163 7.712401 8.186136 37 H 6.902872 9.112779 4.071762 5.633650 8.105936 38 H 8.089040 10.321293 5.833793 3.489801 9.126900 39 H 6.612018 8.660165 4.888196 3.492673 7.465449 40 H 5.106273 7.190687 2.519942 5.646306 6.192197 41 H 4.190350 4.534342 4.924459 10.702178 4.578393 42 H 7.127000 6.235604 8.277836 14.914949 7.128097 43 H 6.715647 6.093787 7.445780 14.696203 6.979318 44 H 3.257758 3.958146 4.082529 10.968905 4.115941 45 H 2.515396 4.185044 2.759183 9.212324 3.745365 46 H 5.631148 6.950371 2.986323 9.629662 6.655923 47 H 6.631639 7.912910 3.468290 10.537643 7.735466 48 H 6.078874 6.931755 4.176418 11.319040 6.977611 11 12 13 14 15 11 C 0.000000 12 C 2.521865 0.000000 13 C 3.376511 1.552392 0.000000 14 C 4.787696 2.542298 1.564013 0.000000 15 C 5.880964 3.914505 2.559521 1.532899 0.000000 16 C 5.443559 2.965439 2.519292 1.503169 2.479280 17 C 7.205381 4.782340 4.812459 3.912269 4.669850 18 C 6.664757 4.379488 4.265418 3.667800 4.343464 19 C 10.365853 8.960982 8.922378 8.914763 9.256512 20 C 7.379119 5.359506 5.278017 4.930205 5.474251 21 C 8.372824 6.405130 6.524625 6.142677 6.763635 22 C 9.251267 7.484071 7.590608 7.340276 7.878858 23 C 9.247979 7.672042 7.622983 7.538109 7.927619 24 C 8.357882 6.825571 6.590660 6.593834 6.867416 25 C 7.380918 5.626807 5.335133 5.232157 5.557842 26 C 3.298497 2.514215 1.523576 2.534643 2.995334 27 C 3.715481 3.581467 2.532375 3.619872 3.662006 28 C 4.379141 4.721693 3.806806 4.767119 4.655418 29 C 4.687702 5.080766 4.350506 5.121832 5.094926 30 C 4.358289 4.392354 3.848282 4.420299 4.636224 31 C 3.667670 3.108370 2.562046 3.123463 3.614990 32 H 3.129843 4.455195 5.212015 6.625406 7.624737 33 H 1.081179 2.857380 3.579635 4.861544 5.901360 34 H 4.378909 2.657111 1.921966 2.475968 3.068848 35 H 4.904662 2.737507 2.167653 1.093603 2.154213 36 H 8.124626 5.740332 5.871757 4.948583 5.669419 37 H 8.619581 6.560759 6.817894 6.309388 7.041068 38 H 10.091549 8.347194 8.553555 8.271840 8.857521 39 H 8.603929 7.281098 6.931208 7.069747 7.210071 40 H 6.826471 5.136089 4.615969 4.606992 4.786390 41 H 4.003362 3.821797 2.723777 3.860126 3.813800 42 H 5.520000 6.128681 5.434351 6.172814 6.059335 43 H 5.007442 5.073234 4.697542 5.095326 5.349533 44 H 2.723473 1.091318 2.188161 2.813066 4.223488 45 H 3.300827 1.091453 2.176492 2.731036 4.174175 46 H 6.060721 4.218426 2.781327 2.167859 1.092442 47 H 6.834315 4.708125 3.511280 2.170686 1.092974 48 H 5.862024 4.237235 2.826577 2.173374 1.092752 16 17 18 19 20 16 C 0.000000 17 C 2.431036 0.000000 18 C 2.227534 1.371068 0.000000 19 C 7.735480 6.607690 5.696573 0.000000 20 C 3.594577 2.534480 1.468870 4.227798 0.000000 21 C 4.719641 3.026251 2.501485 3.716138 1.402239 22 C 5.975441 4.403596 3.772375 2.451179 2.423296 23 C 6.322854 5.203697 4.267624 1.428959 2.798839 24 C 5.540653 4.941976 3.762316 2.451605 2.423589 25 C 4.157487 3.762157 2.485094 3.717193 1.401621 26 C 3.860762 6.240886 5.750915 10.286328 6.758508 27 C 4.869063 7.231758 6.548122 10.520020 7.364644 28 C 6.123428 8.524272 7.900746 11.854967 8.744347 29 C 6.573618 8.983662 8.547367 12.904688 9.541970 30 C 5.868587 8.213060 7.959342 12.724410 9.089790 31 C 4.527049 6.851249 6.606908 11.483739 7.761468 32 H 6.758480 7.930586 7.043704 8.882364 7.136606 33 H 5.722525 7.619908 7.213194 11.281313 8.075488 34 H 2.430941 4.179050 3.163826 7.097541 3.775214 35 H 2.118735 4.261009 4.330082 9.797709 5.699549 36 H 3.489918 1.080586 2.214882 6.603711 2.938920 37 H 4.826185 2.738214 2.728266 4.581824 2.162380 38 H 6.863466 5.067067 4.646692 2.673229 3.406841 39 H 6.182874 5.881437 4.632025 2.674413 3.407153 40 H 3.778451 4.032855 2.685236 4.591849 2.151397 41 H 4.886268 7.128779 6.269231 9.755543 6.899018 42 H 7.638099 10.050615 9.624050 13.922501 10.612522 43 H 6.513916 8.773875 8.661451 13.618636 9.866628 44 H 3.379844 5.135970 5.003890 9.875976 6.124064 45 H 2.551881 3.918757 3.530690 8.121753 4.475367 46 H 2.763989 4.793488 4.183928 8.566022 5.079265 47 H 2.689700 4.480857 4.392807 9.428153 5.578152 48 H 3.434284 5.704006 5.399768 10.234420 6.521940 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410316 1.401880 0.000000 24 C 2.788968 2.426817 1.400863 0.000000 25 C 2.414525 2.788910 2.410300 1.385654 0.000000 26 C 8.032214 9.073159 9.026338 7.917251 6.706572 27 C 8.697513 9.605053 9.358653 8.136115 7.051312 28 C 10.080307 10.988163 10.717646 9.473425 8.413003 29 C 10.841492 11.849002 11.704872 10.515414 9.373674 30 C 10.323853 11.431238 11.449908 10.355092 9.124454 31 C 8.970056 10.101197 10.181068 9.138473 7.876130 32 H 7.917032 8.364862 8.088906 7.319364 6.812050 33 H 9.096622 10.059685 10.113430 9.206146 8.149298 34 H 5.106687 6.000156 5.844597 4.726388 3.533565 35 H 6.800748 8.070071 8.397951 7.541045 6.166340 36 H 2.928520 4.248988 5.272021 5.286242 4.290054 37 H 1.085087 2.132822 3.388620 3.873827 3.402868 38 H 2.147000 1.084637 2.158350 3.409015 3.873517 39 H 3.873712 3.409318 2.157554 1.084753 2.148079 40 H 3.396251 3.873117 3.394011 2.142933 1.084233 41 H 8.249556 9.042446 8.664761 7.390188 6.406696 42 H 11.918904 12.915422 12.742489 11.532512 10.412683 43 H 11.054192 12.213786 12.315546 11.266698 10.003443 44 H 7.090821 8.248114 8.557947 7.779317 6.543234 45 H 5.418897 6.518556 6.814132 6.092888 4.902406 46 H 6.434523 7.421075 7.300042 6.144410 4.914822 47 H 6.773576 7.929221 8.084594 7.121555 5.810518 48 H 7.826554 8.928633 8.928133 7.816245 6.534845 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408684 1.386102 0.000000 29 C 2.827050 2.429246 1.385788 0.000000 30 C 2.444225 2.786291 2.382261 1.390775 0.000000 31 C 1.395959 2.380282 2.723384 2.395501 1.384939 32 H 5.626318 5.611776 6.434409 7.199659 7.211757 33 H 3.139087 3.651079 4.059703 4.058438 3.593044 34 H 3.193695 3.609106 4.993787 5.875537 5.632170 35 H 2.761134 4.038809 4.995896 5.052067 4.099024 36 H 7.294947 8.307912 9.595259 10.023951 9.208583 37 H 8.336493 9.142902 10.512543 11.159968 10.517910 38 H 10.052483 10.629869 12.015126 12.846529 12.382671 39 H 8.139591 8.173552 9.456763 10.591351 10.572972 40 H 5.885297 6.113570 7.452932 8.462789 8.305590 41 H 2.146774 1.082843 2.148180 3.405000 3.869051 42 H 3.910987 3.405548 2.147895 1.084141 2.164335 43 H 3.411442 3.870184 3.380225 2.164332 1.084430 44 H 2.738346 3.986779 4.924653 4.980546 4.046564 45 H 3.459719 4.486823 5.711442 6.134235 5.429876 46 H 3.321290 3.651957 4.734095 5.439974 5.222895 47 H 4.004657 4.723718 5.636658 5.958228 5.404425 48 H 2.663041 3.187370 3.924829 4.234202 3.847366 31 32 33 34 35 31 C 0.000000 32 H 6.474780 0.000000 33 H 3.096681 4.161173 0.000000 34 H 4.431792 5.006202 4.955021 0.000000 35 H 2.827938 7.117717 4.774144 3.479568 0.000000 36 H 7.848872 8.734398 8.544457 5.221330 5.204336 37 H 9.140910 8.379428 9.278335 5.636600 6.814503 38 H 11.036677 9.124008 10.903705 7.024711 8.939317 39 H 9.433588 7.367144 9.477037 5.013432 8.079073 40 H 7.116499 6.442425 7.555943 2.745168 5.623860 41 H 3.368762 5.269098 4.209834 3.169431 4.519605 42 H 3.389589 7.981382 4.825453 6.929601 6.059148 43 H 2.135595 8.002091 4.102874 6.553211 4.570987 44 H 2.802971 5.153003 2.684237 3.639712 2.561282 45 H 4.102927 4.594138 3.789907 2.552695 3.023427 46 H 4.246934 7.399068 6.235484 2.645277 3.062038 47 H 4.425985 8.583081 6.822684 3.878713 2.513597 48 H 3.064514 7.871935 5.722040 3.742011 2.475417 36 37 38 39 40 36 H 0.000000 37 H 2.306245 0.000000 38 H 4.708681 2.457353 0.000000 39 H 6.300842 4.958539 4.304352 0.000000 40 H 4.762372 4.299317 4.957736 2.473264 0.000000 41 H 8.205797 8.805858 10.089009 7.325643 5.423850 42 H 11.086983 12.243148 13.918218 11.567046 9.481685 43 H 9.720083 11.164931 13.133923 11.536911 9.226435 44 H 6.026902 7.105258 9.057673 8.292730 6.097819 45 H 4.824159 5.524232 7.339348 6.662786 4.587194 46 H 5.804947 6.869997 8.446141 6.371937 4.036450 47 H 5.371564 6.958613 8.857973 7.541222 5.154838 48 H 6.700695 8.106398 9.918051 8.081814 5.696992 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953019 2.522814 0.000000 44 H 4.472726 5.980371 4.525140 0.000000 45 H 4.562838 7.193156 6.080599 1.772827 0.000000 46 H 3.490865 6.395516 6.058339 4.762402 4.401554 47 H 4.892033 6.872607 5.984598 4.908094 4.821352 48 H 3.550111 5.131458 4.545198 4.413754 4.734821 46 47 48 46 H 0.000000 47 H 1.775625 0.000000 48 H 1.774715 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305668 0.0724300 0.0656213 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9914127753 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= -0.000021 -0.000049 0.000050 Rot= 1.000000 0.000002 -0.000001 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1129. Iteration 1 A*A^-1 deviation from orthogonality is 3.38D-15 for 1351 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1873. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2603 447. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 A.U. after 5 cycles NFock= 5 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 0.000001564 0.000001197 -0.000001485 2 9 -0.000000378 0.000000967 0.000001421 3 9 -0.000000890 0.000000968 0.000001172 4 8 -0.000003177 -0.000001369 0.000006124 5 7 0.000007653 -0.000007040 -0.000003450 6 7 -0.000005483 0.000003573 0.000004953 7 7 0.000000290 -0.000001189 -0.000001017 8 7 0.000003201 -0.000002180 0.000002938 9 7 0.000000530 -0.000002402 0.000000419 10 6 0.000000347 -0.000001850 -0.000002474 11 6 -0.000001223 0.000007928 0.000003762 12 6 -0.000001590 0.000002280 0.000001887 13 6 0.000000507 -0.000005822 0.000001322 14 6 0.000000596 0.000003838 0.000000725 15 6 -0.000000595 0.000000290 -0.000001324 16 6 -0.000003413 -0.000000221 -0.000001077 17 6 -0.000000285 -0.000003113 0.000002388 18 6 -0.000000426 0.000002893 -0.000004946 19 6 -0.000002118 0.000000263 -0.000002668 20 6 -0.000000497 -0.000000764 -0.000000304 21 6 0.000000245 -0.000001280 0.000002435 22 6 -0.000002937 -0.000000003 0.000000425 23 6 0.000001622 -0.000002044 -0.000001511 24 6 0.000000792 -0.000001433 -0.000000214 25 6 0.000000059 -0.000000792 -0.000001128 26 6 -0.000000817 0.000001859 -0.000000011 27 6 -0.000000629 0.000000901 0.000000204 28 6 0.000002991 0.000000161 -0.000001807 29 6 -0.000001302 0.000001266 0.000001217 30 6 0.000000097 0.000001107 0.000000183 31 6 0.000002682 -0.000000791 0.000000501 32 1 0.000000098 -0.000000982 0.000000656 33 1 0.000000757 -0.000000278 0.000000668 34 1 0.000001613 0.000003256 -0.000007333 35 1 0.000000098 0.000000212 -0.000000184 36 1 -0.000000900 0.000000060 -0.000000672 37 1 -0.000000059 -0.000000854 -0.000000452 38 1 -0.000000486 -0.000001137 -0.000000495 39 1 -0.000000305 -0.000000812 -0.000001135 40 1 -0.000000035 -0.000000317 -0.000000328 41 1 0.000000203 0.000000270 0.000000060 42 1 0.000000316 0.000001273 0.000000154 43 1 0.000000474 0.000001049 0.000000611 44 1 0.000000795 0.000000261 0.000001004 45 1 0.000000007 -0.000000504 -0.000000551 46 1 -0.000000021 0.000000018 -0.000000095 47 1 0.000000201 0.000000903 -0.000000131 48 1 -0.000000171 0.000000379 -0.000000439 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007928 RMS 0.000002130 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008106 RMS 0.000000971 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= -2.57D-09 DEPred=-2.65D-09 R= 9.72D-01 Trust test= 9.72D-01 RLast= 5.59D-04 DXMaxT set to 1.06D-01 ITU= 0 0 0 0 0 0 0 1 0 0 0 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00185 0.00266 0.00328 0.00392 0.00746 Eigenvalues --- 0.00952 0.00973 0.01318 0.01424 0.01628 Eigenvalues --- 0.01802 0.01885 0.02052 0.02073 0.02078 Eigenvalues --- 0.02139 0.02148 0.02182 0.02183 0.02190 Eigenvalues --- 0.02196 0.02211 0.02216 0.02218 0.02236 Eigenvalues --- 0.02243 0.02263 0.02267 0.02281 0.02426 Eigenvalues --- 0.02446 0.02494 0.03147 0.03987 0.04487 Eigenvalues --- 0.04702 0.04814 0.05136 0.05468 0.05571 Eigenvalues --- 0.05626 0.05862 0.05985 0.06577 0.07022 Eigenvalues --- 0.07235 0.08442 0.08560 0.09634 0.12643 Eigenvalues --- 0.14953 0.15383 0.15740 0.15942 0.15997 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16013 Eigenvalues --- 0.16019 0.16050 0.16149 0.16775 0.18432 Eigenvalues --- 0.18982 0.19708 0.20614 0.22020 0.22149 Eigenvalues --- 0.22809 0.23052 0.23154 0.23435 0.23840 Eigenvalues --- 0.24261 0.24591 0.24865 0.24975 0.25013 Eigenvalues --- 0.25026 0.25137 0.25751 0.25802 0.26647 Eigenvalues --- 0.27250 0.27635 0.29396 0.29682 0.30769 Eigenvalues --- 0.31526 0.33475 0.34320 0.34468 0.34522 Eigenvalues --- 0.34547 0.34584 0.34696 0.34806 0.35330 Eigenvalues --- 0.35419 0.35453 0.35469 0.35485 0.35497 Eigenvalues --- 0.35658 0.35843 0.35963 0.36180 0.36537 Eigenvalues --- 0.39870 0.40242 0.41068 0.41757 0.42419 Eigenvalues --- 0.42985 0.43622 0.45516 0.45943 0.46768 Eigenvalues --- 0.46800 0.46926 0.47115 0.47638 0.47786 Eigenvalues --- 0.48010 0.48174 0.49894 0.51570 0.52423 Eigenvalues --- 0.53426 0.54415 0.55853 0.57090 0.59657 Eigenvalues --- 0.63963 0.67245 1.26749 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-9.84570966D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84876860D-03 Quartic linear search produced a step of -0.05634. Iteration 1 RMS(Cart)= 0.00006900 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27904 -0.00000 0.00000 -0.00002 -0.00002 3.27902 R2 3.23777 0.00000 0.00000 -0.00000 -0.00000 3.23777 R3 2.55707 0.00000 -0.00000 0.00000 0.00000 2.55707 R4 2.53667 -0.00000 0.00000 -0.00001 -0.00001 2.53667 R5 2.64917 -0.00000 0.00000 -0.00001 -0.00001 2.64916 R6 1.84580 -0.00001 -0.00000 -0.00001 -0.00001 1.84579 R7 2.54819 -0.00000 0.00000 -0.00001 -0.00001 2.54818 R8 2.54156 0.00000 -0.00000 0.00001 0.00001 2.54156 R9 2.72919 0.00000 0.00000 -0.00000 -0.00000 2.72919 R10 2.49586 0.00000 -0.00000 0.00000 0.00000 2.49586 R11 2.56472 0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49618 -0.00000 0.00000 -0.00001 -0.00001 2.49618 R13 2.46433 0.00000 -0.00000 0.00001 0.00001 2.46434 R14 2.60307 -0.00000 0.00000 -0.00000 -0.00000 2.60306 R15 2.19649 0.00000 -0.00000 0.00000 0.00000 2.19649 R16 2.04433 -0.00000 0.00000 -0.00000 -0.00000 2.04433 R17 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R18 2.93360 0.00000 -0.00000 0.00001 0.00001 2.93361 R19 2.06229 -0.00000 0.00000 -0.00000 -0.00000 2.06229 R20 2.06255 -0.00000 0.00000 -0.00000 -0.00000 2.06255 R21 2.95556 -0.00000 0.00000 -0.00001 -0.00001 2.95555 R22 2.87914 -0.00000 -0.00000 0.00001 0.00001 2.87915 R23 2.89676 0.00000 -0.00000 0.00000 0.00000 2.89676 R24 2.84058 0.00000 -0.00000 0.00000 0.00000 2.84058 R25 2.06661 -0.00000 0.00000 -0.00000 -0.00000 2.06661 R26 2.06442 0.00000 -0.00000 0.00000 0.00000 2.06442 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06500 0.00000 -0.00000 0.00000 0.00000 2.06500 R29 2.59094 0.00000 -0.00000 0.00000 0.00000 2.59095 R30 2.04201 -0.00000 -0.00000 0.00000 0.00000 2.04201 R31 2.77576 0.00000 0.00000 0.00000 0.00000 2.77576 R32 2.70034 -0.00000 0.00000 -0.00000 -0.00000 2.70034 R33 2.64985 0.00000 -0.00000 0.00001 0.00001 2.64985 R34 2.64868 0.00000 0.00000 0.00000 0.00000 2.64868 R35 2.61652 -0.00000 0.00000 -0.00001 -0.00001 2.61651 R36 2.05052 -0.00000 0.00000 -0.00000 -0.00000 2.05052 R37 2.64917 0.00000 -0.00000 0.00001 0.00001 2.64918 R38 2.04967 0.00000 -0.00000 0.00000 0.00000 2.04967 R39 2.64725 0.00000 0.00000 -0.00000 -0.00000 2.64725 R40 2.61851 0.00000 -0.00000 0.00000 0.00000 2.61851 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 2.63625 0.00000 0.00000 -0.00000 -0.00000 2.63625 R44 2.63798 -0.00000 -0.00000 -0.00000 -0.00000 2.63798 R45 2.61935 0.00000 -0.00000 0.00000 0.00000 2.61936 R46 2.04628 0.00000 -0.00000 0.00000 0.00000 2.04628 R47 2.61876 0.00000 0.00000 0.00000 0.00000 2.61876 R48 2.62818 -0.00000 -0.00000 0.00000 0.00000 2.62818 R49 2.04873 0.00000 -0.00000 0.00000 0.00000 2.04873 R50 2.61715 -0.00000 0.00000 -0.00000 -0.00000 2.61715 R51 2.04928 -0.00000 -0.00000 -0.00000 -0.00000 2.04928 A1 1.56465 0.00000 -0.00000 0.00001 0.00001 1.56466 A2 1.85757 0.00000 0.00000 0.00000 0.00000 1.85757 A3 1.91395 0.00000 -0.00000 0.00000 0.00000 1.91396 A4 2.11036 -0.00000 -0.00000 -0.00000 -0.00000 2.11036 A5 2.25825 0.00000 0.00000 -0.00000 -0.00000 2.25825 A6 1.78747 -0.00000 0.00000 -0.00000 -0.00000 1.78747 A7 1.78455 -0.00000 -0.00000 -0.00000 -0.00000 1.78454 A8 1.96019 -0.00000 0.00000 -0.00001 -0.00001 1.96018 A9 2.01052 0.00000 -0.00000 0.00000 0.00000 2.01053 A10 2.12142 -0.00000 0.00000 -0.00001 -0.00001 2.12142 A11 2.15121 -0.00000 -0.00000 0.00000 0.00000 2.15121 A12 1.92827 -0.00000 0.00000 -0.00000 -0.00000 1.92827 A13 2.14580 0.00000 -0.00000 0.00000 0.00000 2.14580 A14 2.20906 0.00000 -0.00000 0.00000 0.00000 2.20906 A15 1.96613 -0.00000 0.00000 -0.00000 -0.00000 1.96613 A16 1.90001 -0.00000 -0.00000 0.00001 0.00000 1.90001 A17 1.85810 0.00000 0.00000 0.00000 0.00000 1.85811 A18 1.92876 0.00000 -0.00000 0.00001 0.00001 1.92877 A19 1.91262 -0.00000 0.00000 -0.00001 -0.00001 1.91261 A20 1.89580 -0.00000 0.00000 -0.00000 -0.00000 1.89579 A21 1.91772 0.00000 0.00000 0.00000 0.00000 1.91772 A22 1.92663 0.00000 -0.00000 0.00001 0.00001 1.92664 A23 1.87161 -0.00000 0.00000 0.00000 0.00000 1.87161 A24 1.90814 -0.00000 -0.00000 -0.00000 -0.00000 1.90814 A25 1.91361 -0.00000 -0.00000 -0.00000 -0.00000 1.91361 A26 1.92590 -0.00000 0.00000 -0.00001 -0.00001 1.92589 A27 1.94557 0.00000 0.00000 0.00000 0.00000 1.94557 A28 1.92734 0.00000 -0.00000 0.00002 0.00001 1.92736 A29 1.88481 -0.00000 0.00000 -0.00001 -0.00001 1.88480 A30 1.91095 -0.00000 0.00000 -0.00001 -0.00001 1.91095 A31 1.90346 0.00000 -0.00000 0.00000 0.00000 1.90346 A32 1.89059 0.00000 -0.00000 0.00000 0.00000 1.89059 A33 1.92333 -0.00000 0.00000 -0.00001 -0.00001 1.92332 A34 1.92668 -0.00000 -0.00000 0.00000 0.00000 1.92668 A35 1.93064 0.00000 -0.00000 0.00001 0.00001 1.93064 A36 1.89682 0.00000 0.00000 -0.00000 -0.00000 1.89681 A37 1.89567 -0.00000 0.00000 0.00000 0.00000 1.89567 A38 1.88984 -0.00000 -0.00000 0.00000 0.00000 1.88984 A39 1.98236 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Maximum Force 0.000008 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000391 0.000006 NO RMS Displacement 0.000069 0.000004 NO Predicted change in Energy=-1.027229D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963945 7.975249 6.692557 2 9 0 -2.001275 10.812182 2.800627 3 9 0 2.380800 9.369802 -0.041596 4 8 0 1.081681 8.427948 4.472788 5 7 0 1.113064 11.199943 5.092909 6 7 0 2.115453 10.928012 5.952883 7 7 0 2.702533 12.609232 4.559571 8 7 0 -0.488463 7.381194 6.490047 9 7 0 3.763553 4.213898 11.973957 10 6 0 3.041961 11.797836 5.593202 11 6 0 1.480461 12.199180 4.271080 12 6 0 -0.110830 10.433503 5.113693 13 6 0 -0.055753 9.193710 4.181051 14 6 0 -1.351886 8.340602 4.376927 15 6 0 -1.362369 7.116088 3.454842 16 6 0 -1.474242 7.892847 5.806635 17 6 0 -2.183572 7.277748 8.049054 18 6 0 -0.863954 7.033003 7.768806 19 6 0 2.979767 4.694563 11.262864 20 6 0 0.123593 6.439563 8.679939 21 6 0 -0.114789 6.363614 10.059681 22 6 0 0.815687 5.790133 10.909650 23 6 0 2.015268 5.284766 10.389181 24 6 0 2.268900 5.362497 9.013665 25 6 0 1.328777 5.935320 8.172189 26 6 0 0.065409 9.648012 2.731834 27 6 0 1.181926 9.294122 1.974013 28 6 0 1.294473 9.726211 0.661794 29 6 0 0.328229 10.510790 0.052517 30 6 0 -0.790360 10.871006 0.796330 31 6 0 -0.900864 10.438644 2.107399 32 1 0 3.995476 11.851761 6.101353 33 1 0 0.834245 12.593184 3.498997 34 1 0 0.907094 7.988420 5.327405 35 1 0 -2.211781 8.973405 4.140056 36 1 0 -2.733614 7.070151 8.955710 37 1 0 -1.028510 6.771375 10.479512 38 1 0 0.624264 5.738210 11.975998 39 1 0 3.197596 4.971724 8.611780 40 1 0 1.519930 5.989575 7.106320 41 1 0 1.956948 8.682329 2.418534 42 1 0 0.450754 10.829915 -0.976322 43 1 0 -1.578960 11.482764 0.372243 44 1 0 -0.940216 11.085508 4.834445 45 1 0 -0.254960 10.108846 6.145727 46 1 0 -0.479325 6.499233 3.636928 47 1 0 -2.254905 6.511464 3.634841 48 1 0 -1.362630 7.423928 2.406348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911419 0.000000 3 F 8.709758 5.418604 0.000000 4 O 4.636744 4.240909 4.791081 0.000000 5 N 5.438707 3.886389 5.596401 2.840684 0.000000 6 N 5.921673 5.186287 6.199371 3.083778 1.348437 7 N 7.624461 5.333768 5.636325 4.485290 2.190195 8 N 2.553805 5.260427 7.406051 2.762314 4.370323 9 N 9.343456 12.685447 13.147961 9.012114 10.157693 10 C 7.203587 5.848437 6.171177 4.056374 2.080483 11 C 6.592260 4.025975 5.235949 3.797618 1.344938 12 C 4.083637 3.011221 5.823803 2.419730 1.444223 13 C 4.031115 2.882720 4.878375 1.401876 2.494512 14 C 2.845058 3.002522 5.874993 2.437020 3.842453 15 C 3.712950 3.807533 5.596037 2.954754 5.048654 16 C 1.735184 4.223312 7.158530 2.932272 4.259159 17 C 1.713352 6.330201 9.522017 4.977401 5.915253 18 C 2.540886 6.344958 8.774476 4.073708 5.332205 19 C 8.184028 11.569161 12.247752 7.977846 9.158214 20 C 3.980064 7.628968 9.473460 4.750971 6.042106 21 C 4.696018 8.720232 10.830555 6.075063 7.040349 22 C 6.069944 9.945476 11.627269 6.961466 7.949147 23 C 6.759903 10.211322 11.208133 6.764236 7.990856 24 C 6.292589 9.302435 9.902967 5.605894 7.126293 25 C 4.977759 7.982901 8.964859 4.467642 6.102848 26 C 5.259510 2.373016 3.623582 2.356328 3.013428 27 C 6.418125 3.622232 2.346424 2.646541 3.655736 28 C 7.587495 4.076259 1.342346 4.031679 4.673283 29 C 7.833103 3.615181 2.350268 4.944160 5.147471 30 C 6.919203 2.342431 3.607213 4.794727 4.710819 31 C 5.598954 1.353145 4.065700 3.683537 3.680863 32 H 7.988142 6.923621 6.819319 4.781728 3.122518 33 H 6.778673 3.420506 5.031682 4.284704 2.135279 34 H 4.104723 4.776698 5.736392 0.976748 3.226653 35 H 2.842063 2.284619 6.223757 3.354866 4.113392 36 H 2.448288 7.240453 10.601752 6.041248 6.839104 37 H 4.419983 8.731532 11.360850 6.578592 7.294795 38 H 6.767151 10.808611 12.676610 7.983864 8.800361 39 H 7.118228 9.742110 9.741210 5.792568 7.451069 40 H 4.921304 7.361753 7.953598 3.615690 5.600651 41 H 6.556098 4.511075 2.589306 2.247390 3.768660 42 H 8.866848 4.503122 2.594363 5.988348 6.116465 43 H 7.359837 2.554423 4.507280 5.764146 5.441660 44 H 4.149912 2.310187 6.143986 3.358792 2.072646 45 H 3.491398 3.838488 6.765825 2.722270 2.042158 46 H 4.205808 4.649437 5.472844 2.618271 5.172258 47 H 3.463384 4.388213 6.570849 3.938004 5.954076 48 H 4.608660 3.470388 4.877718 3.354533 5.254043 6 7 8 9 10 6 N 0.000000 7 N 2.261080 0.000000 8 N 4.432701 6.421960 0.000000 9 N 9.167819 11.250801 7.627888 0.000000 10 C 1.320751 1.357191 5.724941 9.937347 0.000000 11 C 2.201714 1.320920 5.658044 11.327469 2.085033 12 C 2.430044 3.599425 3.369502 10.037806 3.468634 13 C 3.295653 4.406496 2.967139 10.005749 4.286196 14 C 4.604429 5.890066 2.476133 10.045510 5.721686 15 C 5.732907 6.922319 3.169615 10.357273 6.774177 16 C 4.703139 6.422219 1.304071 8.888477 5.974159 17 C 6.016641 8.029647 2.305341 7.756309 7.332708 18 C 5.229296 7.356177 1.377481 6.858897 6.533992 19 C 8.234004 10.375596 6.482776 1.162331 9.088753 20 C 5.616984 7.854500 2.461078 5.390126 6.837829 21 C 6.532495 8.786140 3.730602 4.829831 7.710076 22 C 7.256495 9.507039 4.874953 3.508160 8.325467 23 C 7.178928 9.386399 5.085954 2.591288 8.153257 24 C 6.353494 8.517168 4.248157 3.509501 7.328764 25 C 5.520068 7.712284 2.867494 4.831652 6.629878 26 C 4.026939 4.366219 4.423731 11.341195 4.655001 27 C 4.401418 4.470718 5.181125 11.509664 4.777745 28 C 5.487618 5.048476 6.530428 12.823688 5.627089 29 C 6.179205 5.509476 7.204384 13.913053 6.302382 30 C 5.919210 5.420675 6.684934 13.783852 6.209322 31 C 4.911761 4.869196 5.359634 12.563965 5.435447 32 H 2.099963 2.150013 6.343718 9.637335 1.081812 33 H 3.230456 2.148389 6.153111 12.272662 3.145200 34 H 3.239222 5.016481 1.915212 8.159843 4.374924 35 H 5.082498 6.127456 3.320755 10.942007 6.139287 36 H 6.885747 8.919593 3.349171 7.712404 8.186253 37 H 6.903079 9.113010 4.071776 5.633642 8.106175 38 H 8.089227 10.321508 5.833800 3.489794 9.127125 39 H 6.611969 8.660082 4.888183 3.492684 7.465377 40 H 5.106194 7.190573 2.519928 5.646306 6.192092 41 H 4.190446 4.534369 4.924450 10.702187 4.578444 42 H 7.127043 6.235591 8.277830 14.914961 7.128105 43 H 6.715652 6.093753 7.445776 14.696211 6.979297 44 H 3.257733 3.958145 4.082528 10.968916 4.115928 45 H 2.515368 4.185043 2.759196 9.212336 3.745352 46 H 5.631217 6.950365 2.986340 9.629684 6.655949 47 H 6.631685 7.912907 3.468278 10.537624 7.735484 48 H 6.078946 6.931761 4.176433 11.319064 6.977646 11 12 13 14 15 11 C 0.000000 12 C 2.521868 0.000000 13 C 3.376523 1.552399 0.000000 14 C 4.787695 2.542299 1.564009 0.000000 15 C 5.880966 3.914509 2.559520 1.532901 0.000000 16 C 5.443592 2.965466 2.519301 1.503170 2.479274 17 C 7.205465 4.782405 4.812481 3.912273 4.669828 18 C 6.664814 4.379523 4.265423 3.667797 4.343455 19 C 10.365917 8.961000 8.922376 8.914760 9.256518 20 C 7.379181 5.359535 5.278019 4.930202 5.474249 21 C 8.372965 6.405217 6.524663 6.142685 6.763621 22 C 9.251400 7.484145 7.590638 7.340281 7.878847 23 C 9.248043 7.672064 7.622982 7.538107 7.927624 24 C 8.357869 6.825540 6.590627 6.593825 6.867438 25 C 7.380895 5.626769 5.335093 5.232146 5.557864 26 C 3.298501 2.514222 1.523581 2.534636 2.995318 27 C 3.715509 3.581480 2.532380 3.619862 3.661984 28 C 4.379168 4.721710 3.806814 4.767110 4.655392 29 C 4.687705 5.080773 4.350510 5.121819 5.094894 30 C 4.358276 4.392357 3.848286 4.420287 4.636194 31 C 3.667657 3.108373 2.562050 3.123453 3.614965 32 H 3.129840 4.455185 5.212029 6.625418 7.624770 33 H 1.081178 2.857382 3.579625 4.861522 5.901326 34 H 4.378935 2.657118 1.921959 2.475971 3.068863 35 H 4.904635 2.737490 2.167642 1.093603 2.154216 36 H 8.124723 5.740403 5.871781 4.948582 5.669389 37 H 8.619781 6.560894 6.817960 6.309404 7.041042 38 H 10.091727 8.347297 8.553602 8.271849 8.857503 39 H 8.603857 7.281025 6.931148 7.069732 7.210103 40 H 6.826370 5.135994 4.615892 4.606977 4.786436 41 H 4.003399 3.821806 2.723773 3.860112 3.813780 42 H 5.520002 6.128687 5.434355 6.172801 6.059303 43 H 5.007418 5.073234 4.697546 5.095315 5.349504 44 H 2.723476 1.091317 2.188172 2.813060 4.223483 45 H 3.300830 1.091453 2.176490 2.731042 4.174185 46 H 6.060718 4.218424 2.781311 2.167856 1.092444 47 H 6.834316 4.708127 3.511277 2.170687 1.092973 48 H 5.862033 4.237248 2.826593 2.173382 1.092752 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227532 1.371069 0.000000 19 C 7.735480 6.607684 5.696572 0.000000 20 C 3.594577 2.534478 1.468871 4.227796 0.000000 21 C 4.719647 3.026239 2.501487 3.716134 1.402242 22 C 5.975444 4.403584 3.772375 2.451179 2.423296 23 C 6.322855 5.203694 4.267624 1.428957 2.798839 24 C 5.540652 4.941980 3.762318 2.451605 2.423590 25 C 4.157485 3.762163 2.485095 3.717191 1.401621 26 C 3.860768 6.240905 5.750919 10.286331 6.758511 27 C 4.869064 7.231768 6.548122 10.520025 7.364646 28 C 6.123429 8.524282 7.900746 11.854973 8.744349 29 C 6.573614 8.983670 8.547363 12.904690 9.541969 30 C 5.868584 8.213072 7.959341 12.724411 9.089790 31 C 4.527051 6.851268 6.606911 11.483740 7.761471 32 H 6.758525 7.930686 7.043783 8.882474 7.136699 33 H 5.722541 7.619981 7.213235 11.281361 8.075533 34 H 2.430957 4.179072 3.163837 7.097545 3.775223 35 H 2.118738 4.261022 4.330083 9.797706 5.699548 36 H 3.489917 1.080587 2.214893 6.603719 2.938932 37 H 4.826194 2.738194 2.728269 4.581820 2.162384 38 H 6.863471 5.067051 4.646692 2.673229 3.406843 39 H 6.182869 5.881443 4.632026 2.674418 3.407153 40 H 3.778451 4.032873 2.685243 4.591845 2.151400 41 H 4.886264 7.128781 6.269224 9.755543 6.899013 42 H 7.638094 10.050621 9.624046 13.922504 10.612521 43 H 6.513914 8.773890 8.661451 13.618637 9.866629 44 H 3.379855 5.136018 5.003907 9.875982 6.124076 45 H 2.551917 3.918841 3.530732 8.121762 4.475396 46 H 2.763991 4.793474 4.183929 8.566040 5.079274 47 H 2.689674 4.480799 4.392769 9.428131 5.578121 48 H 3.434283 5.703985 5.399765 10.234438 6.521946 21 22 23 24 25 21 C 0.000000 22 C 1.384598 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788970 2.426821 1.400863 0.000000 25 C 2.414528 2.788912 2.410299 1.385654 0.000000 26 C 8.032252 9.073192 9.026341 7.917222 6.706538 27 C 8.697550 9.605085 9.358656 8.136085 7.051277 28 C 10.080344 10.988197 10.717650 9.473397 8.412970 29 C 10.841525 11.849031 11.704873 10.515384 9.373639 30 C 10.323887 11.431268 11.449909 10.355063 9.124420 31 C 8.970093 10.101228 10.181070 9.138445 7.876097 32 H 7.917221 8.365053 8.089012 7.319370 6.812043 33 H 9.096746 10.059802 10.113478 9.206119 8.149261 34 H 5.106728 6.000189 5.844602 4.726362 3.533530 35 H 6.800760 8.070078 8.397950 7.541035 6.166329 36 H 2.928514 4.248984 5.272032 5.286264 4.290079 37 H 1.085087 2.132818 3.388621 3.873829 3.402871 38 H 2.146998 1.084637 2.158354 3.409018 3.873519 39 H 3.873715 3.409324 2.157556 1.084754 2.148078 40 H 3.396256 3.873119 3.394008 2.142930 1.084233 41 H 8.249585 9.042473 8.664759 7.390152 6.406654 42 H 11.918936 12.915452 12.742490 11.532482 10.412649 43 H 11.054227 12.213816 12.315547 11.266670 10.003411 44 H 7.090889 8.248169 8.557955 7.779277 6.543188 45 H 5.418989 6.518629 6.814146 6.092845 4.902356 46 H 6.434518 7.421075 7.300057 6.144445 4.914857 47 H 6.773517 7.929167 8.084571 7.121565 5.810530 48 H 7.826550 8.928633 8.928149 7.816275 6.534873 26 27 28 29 30 26 C 0.000000 27 C 1.395041 0.000000 28 C 2.408688 1.386104 0.000000 29 C 2.827048 2.429244 1.385789 0.000000 30 C 2.444224 2.786290 2.382264 1.390775 0.000000 31 C 1.395959 2.380280 2.723387 2.395499 1.384937 32 H 5.626330 5.611819 6.434452 7.199675 7.211752 33 H 3.139059 3.651064 4.059688 4.058404 3.593000 34 H 3.193692 3.609104 4.993786 5.875532 5.632166 35 H 2.761119 4.038793 4.995882 5.052048 4.099004 36 H 7.294966 8.307923 9.595268 10.023958 9.208595 37 H 8.336558 9.142964 10.512606 11.160026 10.517970 38 H 10.052534 10.629920 12.015179 12.846578 12.382719 39 H 8.139535 8.173494 9.456706 10.591294 10.572918 40 H 5.885229 6.113497 7.452864 8.462722 8.305527 41 H 2.146770 1.082843 2.148184 3.405001 3.869051 42 H 3.910986 3.405547 2.147894 1.084142 2.164335 43 H 3.411442 3.870183 3.380227 2.164331 1.084430 44 H 2.738366 3.986806 4.924686 4.980571 4.046584 45 H 3.459721 4.486827 5.711451 6.134238 5.429880 46 H 3.321256 3.651910 4.734043 5.439921 5.222848 47 H 4.004649 4.723700 5.636638 5.958207 5.404410 48 H 2.663041 3.187367 3.924815 4.234176 3.847337 31 32 33 34 35 31 C 0.000000 32 H 6.474774 0.000000 33 H 3.096642 4.161171 0.000000 34 H 4.431788 5.006247 4.955022 0.000000 35 H 2.827919 7.117700 4.774101 3.479565 0.000000 36 H 7.848890 8.734518 8.544544 5.221357 5.204344 37 H 9.140975 8.379680 9.278519 5.636662 6.814525 38 H 11.036727 9.124255 10.903867 7.024758 8.939330 39 H 9.433533 7.367073 9.476953 5.013380 8.079054 40 H 7.116436 6.442321 7.555832 2.745084 5.623844 41 H 3.368758 5.269160 4.209828 3.169422 4.519587 42 H 3.389587 7.981397 4.825419 6.929597 6.059130 43 H 2.135595 8.002074 4.102826 6.553208 4.570969 44 H 2.802991 5.152986 2.684255 3.639714 2.561256 45 H 4.102932 4.594119 3.789919 2.552690 3.023424 46 H 4.246894 7.399107 6.235442 2.645287 3.062037 47 H 4.425974 8.583107 6.822655 3.878712 2.513614 48 H 3.064492 7.871980 5.722007 3.742042 2.475415 36 37 38 39 40 36 H 0.000000 37 H 2.306213 0.000000 38 H 4.708668 2.457349 0.000000 39 H 6.300868 4.958542 4.304358 0.000000 40 H 4.762408 4.299323 4.957738 2.473256 0.000000 41 H 8.205801 8.805911 10.089054 7.325578 5.423767 42 H 11.086987 12.243206 13.918267 11.566990 9.481621 43 H 9.720096 11.164992 13.133972 11.536858 9.226377 44 H 6.026955 7.105373 9.057758 8.292654 6.097726 45 H 4.824251 5.524381 7.339452 6.662701 4.587087 46 H 5.804929 6.869979 8.446132 6.371984 4.036514 47 H 5.371494 6.958528 8.857903 7.541253 5.154893 48 H 6.700664 8.106382 9.918044 8.081854 5.697040 41 42 43 44 45 41 H 0.000000 42 H 4.290197 0.000000 43 H 4.953018 2.522812 0.000000 44 H 4.472746 5.980396 4.525157 0.000000 45 H 4.562834 7.193161 6.080604 1.772824 0.000000 46 H 3.490819 6.395462 6.058296 4.762392 4.401559 47 H 4.892011 6.872586 5.984586 4.908089 4.821358 48 H 3.550116 5.131429 4.545166 4.413758 4.734837 46 47 48 46 H 0.000000 47 H 1.775624 0.000000 48 H 1.774716 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305657 0.0724297 0.0656211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9883611449 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= -0.000071 -0.000018 0.000028 Rot= 1.000000 0.000001 -0.000001 0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 733. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1363 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1267. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2450 1406. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 A.U. after 4 cycles NFock= 4 Conv=0.88D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002057 0.000000587 -0.000001798 2 9 0.000000485 0.000000608 0.000000528 3 9 0.000001141 0.000000371 -0.000000219 4 8 -0.000000063 -0.000000764 0.000003234 5 7 -0.000000850 0.000003758 0.000001128 6 7 0.000002108 -0.000003100 -0.000003795 7 7 0.000001377 0.000000512 0.000001413 8 7 -0.000001783 -0.000000142 0.000000356 9 7 0.000000359 -0.000001685 -0.000000199 10 6 0.000000308 0.000001840 0.000003878 11 6 0.000000149 -0.000003195 -0.000000916 12 6 -0.000002083 -0.000000900 0.000001237 13 6 -0.000001559 0.000000456 -0.000000513 14 6 -0.000001462 0.000002427 0.000000171 15 6 0.000000932 0.000000287 -0.000000769 16 6 0.000004429 0.000000466 -0.000000447 17 6 0.000000325 -0.000000830 0.000000491 18 6 0.000000172 -0.000000004 -0.000001637 19 6 -0.000001271 -0.000001330 -0.000001203 20 6 -0.000000482 -0.000001025 0.000000856 21 6 -0.000000187 -0.000000631 -0.000000513 22 6 0.000000321 -0.000001493 0.000000096 23 6 -0.000000668 -0.000000634 -0.000000974 24 6 0.000000724 -0.000001365 0.000000008 25 6 -0.000000334 -0.000000847 -0.000000622 26 6 -0.000000637 0.000000395 0.000001181 27 6 -0.000000003 0.000001072 -0.000000155 28 6 -0.000000457 0.000001055 0.000001938 29 6 -0.000000580 0.000000918 0.000000066 30 6 0.000000652 0.000001059 -0.000000690 31 6 0.000001178 0.000000475 0.000002296 32 1 0.000000504 -0.000000338 0.000000618 33 1 0.000000248 0.000000149 0.000000827 34 1 0.000000597 0.000001262 -0.000003334 35 1 -0.000000460 -0.000000319 0.000000080 36 1 0.000000282 -0.000000173 -0.000000380 37 1 -0.000000127 -0.000000713 -0.000000557 38 1 -0.000000191 -0.000001175 -0.000000673 39 1 -0.000000548 -0.000000777 -0.000000583 40 1 -0.000000581 -0.000000069 -0.000000436 41 1 0.000000489 0.000000208 -0.000000460 42 1 0.000000132 0.000001246 0.000000430 43 1 0.000000378 0.000001077 0.000000683 44 1 0.000000105 0.000000168 -0.000000047 45 1 0.000000203 -0.000000267 0.000000052 46 1 -0.000000602 0.000000048 -0.000000475 47 1 -0.000000454 0.000000632 -0.000000221 48 1 -0.000000162 0.000000697 0.000000048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004429 RMS 0.000001202 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003528 RMS 0.000000617 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= -5.05D-10 DEPred=-1.03D-09 R= 4.92D-01 Trust test= 4.92D-01 RLast= 3.33D-04 DXMaxT set to 1.06D-01 ITU= 0 0 0 0 0 0 0 0 1 0 0 0 1 -1 1 -1 1 0 -1 1 ITU= 0 Eigenvalues --- 0.00179 0.00264 0.00332 0.00409 0.00746 Eigenvalues --- 0.00946 0.00976 0.01314 0.01404 0.01632 Eigenvalues --- 0.01802 0.01882 0.02050 0.02073 0.02078 Eigenvalues --- 0.02139 0.02147 0.02181 0.02183 0.02189 Eigenvalues --- 0.02194 0.02210 0.02218 0.02220 0.02236 Eigenvalues --- 0.02244 0.02262 0.02267 0.02296 0.02427 Eigenvalues --- 0.02437 0.02498 0.03149 0.04469 0.04674 Eigenvalues --- 0.04773 0.05020 0.05374 0.05474 0.05588 Eigenvalues --- 0.05608 0.05932 0.06215 0.06598 0.07059 Eigenvalues --- 0.07285 0.08394 0.08563 0.09613 0.12654 Eigenvalues --- 0.15147 0.15375 0.15777 0.15943 0.15975 Eigenvalues --- 0.15998 0.16000 0.16002 0.16004 0.16008 Eigenvalues --- 0.16014 0.16037 0.16168 0.16767 0.18344 Eigenvalues --- 0.18996 0.19691 0.20783 0.22034 0.22187 Eigenvalues --- 0.22846 0.22953 0.23236 0.23371 0.23854 Eigenvalues --- 0.24214 0.24528 0.24646 0.24965 0.24989 Eigenvalues --- 0.25033 0.25248 0.25634 0.25808 0.26697 Eigenvalues --- 0.27479 0.27605 0.29387 0.29656 0.30757 Eigenvalues --- 0.32015 0.33752 0.34313 0.34453 0.34522 Eigenvalues --- 0.34547 0.34613 0.34726 0.34812 0.35331 Eigenvalues --- 0.35419 0.35453 0.35486 0.35489 0.35500 Eigenvalues --- 0.35661 0.35841 0.35959 0.36347 0.36683 Eigenvalues --- 0.39850 0.40371 0.41045 0.41763 0.42402 Eigenvalues --- 0.42958 0.43518 0.45499 0.45695 0.46692 Eigenvalues --- 0.46842 0.46941 0.47163 0.47643 0.47808 Eigenvalues --- 0.48029 0.48229 0.49867 0.51586 0.52439 Eigenvalues --- 0.52830 0.54251 0.54934 0.56737 0.59497 Eigenvalues --- 0.63019 0.67967 1.26575 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-3.96569350D-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: 0.43292 0.56708 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00006720 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27902 0.00000 0.00001 -0.00000 0.00001 3.27903 R2 3.23777 0.00000 0.00000 0.00000 0.00000 3.23777 R3 2.55707 -0.00000 -0.00000 0.00000 -0.00000 2.55707 R4 2.53667 0.00000 0.00000 -0.00000 0.00000 2.53667 R5 2.64916 0.00000 0.00001 -0.00000 0.00000 2.64916 R6 1.84579 -0.00000 0.00001 -0.00001 -0.00001 1.84578 R7 2.54818 0.00000 0.00001 -0.00000 0.00000 2.54818 R8 2.54156 -0.00000 -0.00000 0.00000 -0.00000 2.54156 R9 2.72919 0.00000 0.00000 0.00000 0.00000 2.72919 R10 2.49586 0.00000 -0.00000 0.00000 -0.00000 2.49586 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49618 0.00000 0.00000 -0.00000 0.00000 2.49618 R13 2.46434 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0.00000 0.00000 2.77577 R32 2.70034 0.00000 0.00000 -0.00000 0.00000 2.70034 R33 2.64985 -0.00000 -0.00000 0.00000 -0.00000 2.64985 R34 2.64868 0.00000 -0.00000 0.00000 0.00000 2.64868 R35 2.61651 0.00000 0.00000 -0.00000 0.00000 2.61651 R36 2.05052 -0.00000 0.00000 0.00000 0.00000 2.05052 R37 2.64918 -0.00000 -0.00000 0.00000 -0.00000 2.64918 R38 2.04967 -0.00000 -0.00000 -0.00000 -0.00000 2.04967 R39 2.64725 -0.00000 0.00000 0.00000 0.00000 2.64725 R40 2.61851 0.00000 -0.00000 0.00000 0.00000 2.61851 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 2.63625 0.00000 0.00000 0.00000 0.00000 2.63625 R44 2.63798 -0.00000 0.00000 -0.00000 -0.00000 2.63798 R45 2.61936 -0.00000 -0.00000 0.00000 -0.00000 2.61936 R46 2.04628 0.00000 -0.00000 0.00000 0.00000 2.04628 R47 2.61876 0.00000 -0.00000 0.00000 0.00000 2.61876 R48 2.62818 -0.00000 -0.00000 -0.00000 -0.00000 2.62818 R49 2.04873 0.00000 -0.00000 0.00000 -0.00000 2.04873 R50 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Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000420 0.000006 NO RMS Displacement 0.000067 0.000004 NO Predicted change in Energy=-3.819114D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963928 7.975238 6.692537 2 9 0 -2.001262 10.812183 2.800646 3 9 0 2.380805 9.369828 -0.041602 4 8 0 1.081700 8.427955 4.472783 5 7 0 1.113046 11.199957 5.092900 6 7 0 2.115471 10.928000 5.952824 7 7 0 2.702464 12.609316 4.559592 8 7 0 -0.488443 7.381179 6.490042 9 7 0 3.763516 4.213855 11.973983 10 6 0 3.041939 11.797881 5.593177 11 6 0 1.480399 12.199236 4.271104 12 6 0 -0.110837 10.433495 5.113690 13 6 0 -0.055743 9.193706 4.181046 14 6 0 -1.351866 8.340584 4.376917 15 6 0 -1.362333 7.116068 3.454835 16 6 0 -1.474215 7.892833 5.806625 17 6 0 -2.183559 7.277743 8.049043 18 6 0 -0.863940 7.032996 7.768801 19 6 0 2.979738 4.694525 11.262885 20 6 0 0.123598 6.439554 8.679944 21 6 0 -0.114743 6.363715 10.059699 22 6 0 0.815723 5.790224 10.909674 23 6 0 2.015250 5.284739 10.389196 24 6 0 2.268844 5.362365 9.013667 25 6 0 1.328732 5.935198 8.172186 26 6 0 0.065420 9.648016 2.731836 27 6 0 1.181937 9.294135 1.974009 28 6 0 1.294477 9.726232 0.661794 29 6 0 0.328227 10.510807 0.052520 30 6 0 -0.790358 10.871018 0.796341 31 6 0 -0.900854 10.438651 2.107410 32 1 0 3.995467 11.851806 6.101305 33 1 0 0.834152 12.593262 3.499058 34 1 0 0.907119 7.988420 5.327393 35 1 0 -2.211772 8.973372 4.140043 36 1 0 -2.733600 7.070146 8.955699 37 1 0 -1.028419 6.771574 10.479531 38 1 0 0.624334 5.738387 11.976032 39 1 0 3.197500 4.971502 8.611777 40 1 0 1.519851 5.989379 7.106306 41 1 0 1.956964 8.682341 2.418519 42 1 0 0.450745 10.829935 -0.976318 43 1 0 -1.578962 11.482776 0.372262 44 1 0 -0.940233 11.085486 4.834439 45 1 0 -0.254961 10.108835 6.145723 46 1 0 -0.479298 6.499205 3.636939 47 1 0 -2.254878 6.511451 3.634818 48 1 0 -1.362573 7.423905 2.406340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911395 0.000000 3 F 8.709746 5.418604 0.000000 4 O 4.636741 4.240900 4.791082 0.000000 5 N 5.438692 3.886349 5.596400 2.840690 0.000000 6 N 5.921678 5.186244 6.199310 3.083736 1.348438 7 N 7.624443 5.333724 5.636375 4.485330 2.190196 8 N 2.553808 5.260423 7.406057 2.762322 4.370336 9 N 9.343457 12.685453 13.148012 9.012147 10.157752 10 C 7.203585 5.848394 6.171164 4.056380 2.080486 11 C 6.592233 4.025932 5.236002 3.797657 1.344937 12 C 4.083615 3.011193 5.823804 2.419730 1.444225 13 C 4.031103 2.882710 4.878375 1.401877 2.494511 14 C 2.845051 3.002523 5.874988 2.437020 3.842452 15 C 3.712949 3.807553 5.596033 2.954753 5.048654 16 C 1.735187 4.223303 7.158523 2.932267 4.259154 17 C 1.713354 6.330179 9.522015 4.977403 5.915247 18 C 2.540888 6.344944 8.774482 4.073716 5.332212 19 C 8.184028 11.569165 12.247799 7.977878 9.158269 20 C 3.980066 7.628961 9.473481 4.750990 6.042130 21 C 4.696024 8.720187 10.830547 6.075047 7.040298 22 C 6.069949 9.945441 11.627273 6.961461 7.949118 23 C 6.759903 10.211322 11.208172 6.764264 7.990903 24 C 6.292587 9.302470 9.903039 5.605960 7.126413 25 C 4.977756 7.982937 8.964923 4.467712 6.102968 26 C 5.259495 2.373014 3.623582 2.356325 3.013414 27 C 6.418114 3.622230 2.346423 2.646542 3.655733 28 C 7.587480 4.076258 1.342347 4.031679 4.673274 29 C 7.833084 3.615182 2.350270 4.944159 5.147455 30 C 6.919182 2.342432 3.607214 4.794724 4.710792 31 C 5.598934 1.353145 4.065700 3.683531 3.680832 32 H 7.988148 6.923577 6.819285 4.781723 3.122521 33 H 6.778633 3.420467 5.031792 4.284764 2.135278 34 H 4.104729 4.776690 5.736388 0.976744 3.226665 35 H 2.842048 2.284628 6.223752 3.354870 4.113397 36 H 2.448294 7.240430 10.601749 6.041249 6.839096 37 H 4.419992 8.731450 11.360808 6.578543 7.294672 38 H 6.767160 10.808556 12.676596 7.983841 8.800290 39 H 7.118223 9.742172 9.741316 5.792664 7.451248 40 H 4.921292 7.361819 7.953695 3.615810 5.600841 41 H 6.556097 4.511076 2.589300 2.247398 3.768674 42 H 8.866827 4.503123 2.594367 5.988348 6.116450 43 H 7.359811 2.554423 4.507282 5.764141 5.441628 44 H 4.149881 2.310150 6.143985 3.358791 2.072645 45 H 3.491381 3.838464 6.765825 2.722269 2.042163 46 H 4.205798 4.649466 5.472872 2.618286 5.172277 47 H 3.463390 4.388218 6.570839 3.938010 5.954074 48 H 4.608665 3.470421 4.877695 3.354515 5.254033 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432710 6.421989 0.000000 9 N 9.167888 11.250902 7.627890 0.000000 10 C 1.320751 1.357191 5.724965 9.937445 0.000000 11 C 2.201712 1.320921 5.658065 11.327545 2.085035 12 C 2.430046 3.599428 3.369505 10.037836 3.468639 13 C 3.295624 4.406517 2.967144 10.005774 4.286195 14 C 4.604414 5.890079 2.476138 10.045519 5.721688 15 C 5.732879 6.922343 3.169613 10.357271 6.774179 16 C 4.703133 6.422223 1.304069 8.888477 5.974162 17 C 6.016658 8.029642 2.305342 7.756305 7.332718 18 C 5.229313 7.356195 1.377481 6.858897 6.534016 19 C 8.234070 10.375689 6.482778 1.162331 9.088846 20 C 5.617018 7.854541 2.461082 5.390124 6.837873 21 C 6.532456 8.786089 3.730595 4.829832 7.710034 22 C 7.256476 9.507015 4.874949 3.508159 8.325450 23 C 7.178986 9.386478 5.085956 2.591289 8.153337 24 C 6.353628 8.517342 4.248167 3.509500 7.328936 25 C 5.520200 7.712446 2.867507 4.831651 6.630039 26 C 4.026888 4.366233 4.423735 11.341222 4.654982 27 C 4.401359 4.470756 5.181131 11.509703 4.777732 28 C 5.487557 5.048508 6.530433 12.823731 5.627068 29 C 6.179148 5.509486 7.204388 13.913090 6.302354 30 C 5.919156 5.420659 6.684935 13.783877 6.209284 31 C 4.911708 4.869176 5.359634 12.563984 5.435410 32 H 2.099964 2.150013 6.343743 9.637450 1.081812 33 H 3.230455 2.148390 6.153134 12.272734 3.145201 34 H 3.239199 5.016519 1.915225 8.159871 4.374939 35 H 5.082497 6.127465 3.320758 10.942015 6.139294 36 H 6.885767 8.919582 3.349169 7.712390 8.186262 37 H 6.902971 9.112870 4.071758 5.633646 8.106050 38 H 8.089167 10.321428 5.833792 3.489795 9.127055 39 H 6.612163 8.660339 4.888198 3.492682 7.465628 40 H 5.106395 7.190820 2.519947 5.646308 6.192335 41 H 4.190396 4.534434 4.924463 10.702237 4.578451 42 H 7.126987 6.235602 8.277834 14.915001 7.128076 43 H 6.715599 6.093720 7.445775 14.696231 6.979253 44 H 3.257746 3.958136 4.082527 10.968940 4.115931 45 H 2.515391 4.185043 2.759199 9.212359 3.745362 46 H 5.631196 6.950420 2.986328 9.629673 6.655970 47 H 6.631666 7.912926 3.468288 10.537632 7.735488 48 H 6.078900 6.931775 4.176428 11.319055 6.977630 11 12 13 14 15 11 C 0.000000 12 C 2.521869 0.000000 13 C 3.376544 1.552396 0.000000 14 C 4.787705 2.542295 1.564007 0.000000 15 C 5.880988 3.914507 2.559520 1.532901 0.000000 16 C 5.443590 2.965455 2.519294 1.503169 2.479274 17 C 7.205450 4.782389 4.812475 3.912270 4.669828 18 C 6.664821 4.379517 4.265423 3.667797 4.343455 19 C 10.365987 8.961027 8.922399 8.914768 9.256516 20 C 7.379208 5.359542 5.278030 4.930208 5.474251 21 C 8.372910 6.405164 6.524637 6.142679 6.763634 22 C 9.251369 7.484110 7.590624 7.340279 7.878859 23 C 9.248102 7.672085 7.623002 7.538115 7.927623 24 C 8.358012 6.825618 6.590683 6.593845 6.867426 25 C 7.381031 5.626849 5.335152 5.232166 5.557850 26 C 3.298520 2.514214 1.523578 2.534634 2.995325 27 C 3.715553 3.581480 2.532380 3.619859 3.661985 28 C 4.379205 4.721706 3.806812 4.767105 4.655392 29 C 4.687723 5.080767 4.350507 5.121814 5.094898 30 C 4.358266 4.392343 3.848281 4.420284 4.636205 31 C 3.667641 3.108355 2.562043 3.123452 3.614979 32 H 3.129842 4.455190 5.212023 6.625418 7.624765 33 H 1.081178 2.857383 3.579665 4.861541 5.901370 34 H 4.378969 2.657122 1.921960 2.475973 3.068858 35 H 4.904641 2.737495 2.167646 1.093603 2.154213 36 H 8.124702 5.740386 5.871774 4.948580 5.669390 37 H 8.619643 6.560783 6.817898 6.309383 7.041060 38 H 10.091647 8.347231 8.553569 8.271842 8.857520 39 H 8.604070 7.281145 6.931232 7.069759 7.210083 40 H 6.826585 5.136130 4.615989 4.607005 4.786403 41 H 4.003466 3.821817 2.723782 3.860114 3.813777 42 H 5.520019 6.128682 5.434352 6.172795 6.059305 43 H 5.007392 5.073216 4.697539 5.095311 5.349516 44 H 2.723462 1.091317 2.188168 2.813051 4.223477 45 H 3.300826 1.091453 2.176489 2.731041 4.174184 46 H 6.060770 4.218434 2.781328 2.167861 1.092443 47 H 6.834329 4.708120 3.511275 2.170684 1.092973 48 H 5.862049 4.237242 2.826585 2.173382 1.092752 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735480 6.607679 5.696572 0.000000 20 C 3.594578 2.534476 1.468873 4.227794 0.000000 21 C 4.719641 3.026250 2.501489 3.716135 1.402241 22 C 5.975440 4.403591 3.772377 2.451178 2.423295 23 C 6.322854 5.203689 4.267624 1.428958 2.798837 24 C 5.540657 4.941970 3.762318 2.451604 2.423590 25 C 4.157491 3.762151 2.485094 3.717190 1.401621 26 C 3.860761 6.240897 5.750918 10.286356 6.758521 27 C 4.869059 7.231765 6.548127 10.520062 7.364664 28 C 6.123422 8.524276 7.900749 11.855012 8.744366 29 C 6.573606 8.983660 8.547363 12.904724 9.541981 30 C 5.868577 8.213058 7.959336 12.724434 9.089796 31 C 4.527043 6.851253 6.606905 11.483757 7.761474 32 H 6.758530 7.930706 7.043813 8.882583 7.136751 33 H 5.722540 7.619953 7.213236 11.281427 8.075555 34 H 2.430957 4.179082 3.163852 7.097573 3.775246 35 H 2.118737 4.261013 4.330080 9.797713 5.699551 36 H 3.489918 1.080586 2.214889 6.603704 2.938923 37 H 4.826180 2.738216 2.728269 4.581822 2.162382 38 H 6.863464 5.067063 4.646695 2.673229 3.406842 39 H 6.182878 5.881429 4.632026 2.674417 3.407154 40 H 3.778458 4.032850 2.685237 4.591847 2.151398 41 H 4.886264 7.128788 6.269239 9.755590 6.899041 42 H 7.638086 10.050610 9.624046 13.922541 10.612534 43 H 6.513905 8.773870 8.661442 13.618654 9.866629 44 H 3.379840 5.135995 5.003896 9.876004 6.124078 45 H 2.551907 3.918826 3.530725 8.121783 4.475400 46 H 2.763982 4.793463 4.183917 8.566029 5.079266 47 H 2.689683 4.480811 4.392782 9.428140 5.578137 48 H 3.434282 5.703988 5.399763 10.234431 6.521945 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788973 2.426822 1.400863 0.000000 25 C 2.414529 2.788913 2.410298 1.385654 0.000000 26 C 8.032227 9.073177 9.026361 7.917278 6.706593 27 C 8.697535 9.605082 9.358688 8.136152 7.051341 28 C 10.080329 10.988194 10.717683 9.473463 8.413032 29 C 10.841504 11.849022 11.704901 10.515446 9.373696 30 C 10.323858 11.431249 11.449927 10.355116 9.124470 31 C 8.970059 10.101205 10.181083 9.138492 7.876144 32 H 7.917187 8.365044 8.089106 7.319558 6.812215 33 H 9.096685 10.059766 10.113531 9.206255 8.149390 34 H 5.106719 6.000189 5.844629 4.726423 3.533599 35 H 6.800748 8.070071 8.397955 7.541054 6.166348 36 H 2.928528 4.248989 5.272018 5.286239 4.290052 37 H 1.085087 2.132822 3.388622 3.873832 3.402871 38 H 2.146999 1.084637 2.158354 3.409020 3.873520 39 H 3.873717 3.409325 2.157557 1.084754 2.148079 40 H 3.396255 3.873120 3.394010 2.142933 1.084233 41 H 8.249583 9.042482 8.664802 7.390229 6.406727 42 H 11.918917 12.915444 12.742519 11.532546 10.412706 43 H 11.054192 12.213791 12.315559 11.266717 10.003456 44 H 7.090832 8.248130 8.557971 7.779347 6.543258 45 H 5.418929 6.518588 6.814163 6.092920 4.902436 46 H 6.434524 7.421078 7.300046 6.144420 4.914829 47 H 6.773559 7.929204 8.084580 7.121550 5.810511 48 H 7.826557 8.928638 8.928142 7.816260 6.534858 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385789 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395957 2.380279 2.723385 2.395500 1.384938 32 H 5.626302 5.611791 6.434415 7.199633 7.211706 33 H 3.139117 3.651160 4.059782 4.058473 3.593026 34 H 3.193687 3.609100 4.993782 5.875529 5.632161 35 H 2.761123 4.038793 4.995878 5.052043 4.099003 36 H 7.294957 8.307921 9.595262 10.023947 9.208580 37 H 8.336497 9.142915 10.512555 11.159969 10.517903 38 H 10.052500 10.629898 12.015157 12.846549 12.382680 39 H 8.139621 8.173593 9.456807 10.591388 10.573001 40 H 5.885320 6.113598 7.452960 8.462811 8.305609 41 H 2.146773 1.082843 2.148181 3.405000 3.869050 42 H 3.910986 3.405548 2.147896 1.084142 2.164335 43 H 3.411440 3.870182 3.380227 2.164331 1.084430 44 H 2.738358 3.986804 4.924680 4.980562 4.046566 45 H 3.459715 4.486826 5.711447 6.134233 5.429868 46 H 3.321286 3.651940 4.734075 5.439954 5.222883 47 H 4.004647 4.723697 5.636631 5.958198 5.404405 48 H 2.663040 3.187350 3.924801 4.234174 3.847351 31 32 33 34 35 31 C 0.000000 32 H 6.474732 0.000000 33 H 3.096656 4.161172 0.000000 34 H 4.431782 5.006254 4.955069 0.000000 35 H 2.827922 7.117706 4.774110 3.479571 0.000000 36 H 7.848875 8.734539 8.544507 5.221366 5.204336 37 H 9.140904 8.379562 9.278374 5.636625 6.814495 38 H 11.036683 9.124190 10.903781 7.024743 8.939315 39 H 9.433611 7.367347 9.477159 5.013463 8.079084 40 H 7.116516 6.442574 7.556037 2.745202 5.623872 41 H 3.368759 5.269147 4.209938 3.169424 4.519591 42 H 3.389588 7.981355 4.825486 6.929594 6.059123 43 H 2.135595 8.002023 4.102822 6.553202 4.570966 44 H 2.802969 5.152992 2.684227 3.639716 2.561255 45 H 4.102917 4.594133 3.789906 2.552696 3.023432 46 H 4.246928 7.399118 6.235519 2.645288 3.062038 47 H 4.425975 8.583108 6.822680 3.878720 2.513595 48 H 3.064512 7.871954 5.722053 3.742023 2.475421 36 37 38 39 40 36 H 0.000000 37 H 2.306264 0.000000 38 H 4.708686 2.457354 0.000000 39 H 6.300836 4.958544 4.304359 0.000000 40 H 4.762369 4.299320 4.957739 2.473261 0.000000 41 H 8.205808 8.805876 10.089045 7.325688 5.423879 42 H 11.086976 12.243149 13.918239 11.567086 9.481709 43 H 9.720076 11.164918 13.133926 11.536936 9.226452 44 H 6.026931 7.105257 9.057687 8.292763 6.097844 45 H 4.824235 5.524259 7.339379 6.662815 4.587221 46 H 5.804917 6.869991 8.446143 6.371949 4.036462 47 H 5.371507 6.958589 8.857954 7.541219 5.154839 48 H 6.700669 8.106393 9.918054 8.081832 5.697010 41 42 43 44 45 41 H 0.000000 42 H 4.290196 0.000000 43 H 4.953018 2.522813 0.000000 44 H 4.472754 5.980387 4.525134 0.000000 45 H 4.562845 7.193156 6.080588 1.772826 0.000000 46 H 3.490845 6.395494 6.058329 4.762399 4.401562 47 H 4.892009 6.872574 5.984580 4.908073 4.821357 48 H 3.550090 5.131426 4.545187 4.413753 4.734833 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305667 0.0724291 0.0656210 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9873811687 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= 0.000057 0.000016 -0.000028 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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2750. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 1331 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2750. Iteration 1 A^-1*A deviation from orthogonality is 2.85D-15 for 3319 1950. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 A.U. after 5 cycles NFock= 5 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 -0.000000291 0.000000186 -0.000000699 2 9 0.000000095 0.000000785 0.000000201 3 9 0.000000201 0.000000835 0.000000178 4 8 -0.000000267 0.000000172 0.000000566 5 7 0.000000749 0.000000266 0.000000034 6 7 -0.000000070 -0.000000298 0.000000307 7 7 0.000000444 -0.000000013 0.000000856 8 7 -0.000000388 -0.000000066 0.000000219 9 7 -0.000000154 -0.000001530 -0.000000630 10 6 0.000000429 -0.000000159 0.000000821 11 6 0.000000149 -0.000000038 0.000000788 12 6 -0.000000519 0.000000086 0.000000859 13 6 -0.000000435 0.000000183 -0.000000345 14 6 -0.000000087 0.000000946 -0.000000061 15 6 0.000000069 0.000000348 -0.000000443 16 6 0.000000450 0.000000018 -0.000000126 17 6 0.000000112 -0.000000475 0.000000194 18 6 0.000000026 -0.000000324 -0.000000954 19 6 -0.000000906 -0.000001266 -0.000000863 20 6 -0.000000195 -0.000000696 -0.000000235 21 6 -0.000000162 -0.000000908 -0.000000405 22 6 -0.000000116 -0.000001156 -0.000000446 23 6 -0.000000115 -0.000001022 -0.000000836 24 6 -0.000000041 -0.000000999 -0.000000023 25 6 -0.000000508 -0.000000416 -0.000000472 26 6 0.000000209 0.000000387 0.000000370 27 6 -0.000000059 0.000000693 0.000000128 28 6 0.000000180 0.000000697 0.000000543 29 6 0.000000011 0.000001012 0.000000373 30 6 0.000000248 0.000001044 0.000000140 31 6 0.000000474 0.000000679 0.000000682 32 1 0.000000289 -0.000000427 0.000000633 33 1 0.000000376 0.000000179 0.000000724 34 1 0.000000144 0.000000092 -0.000000638 35 1 0.000000044 0.000000215 0.000000146 36 1 -0.000000132 -0.000000235 -0.000000344 37 1 -0.000000192 -0.000000836 -0.000000407 38 1 -0.000000229 -0.000001256 -0.000000603 39 1 -0.000000433 -0.000000762 -0.000000618 40 1 -0.000000309 -0.000000321 -0.000000459 41 1 0.000000160 0.000000372 -0.000000061 42 1 0.000000213 0.000001210 0.000000416 43 1 0.000000316 0.000001123 0.000000525 44 1 0.000000450 0.000000184 0.000000539 45 1 0.000000385 -0.000000101 0.000000305 46 1 -0.000000262 0.000000336 -0.000000395 47 1 -0.000000261 0.000000531 -0.000000360 48 1 -0.000000093 0.000000722 -0.000000122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001530 RMS 0.000000526 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 0.000000136 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= -3.40D-10 DEPred=-3.82D-10 R= 8.89D-01 Trust test= 8.89D-01 RLast= 2.73D-04 DXMaxT set to 1.06D-01 ITU= 0 0 0 0 0 0 0 0 0 1 0 0 0 1 -1 1 -1 1 0 -1 ITU= 1 0 Eigenvalues --- 0.00195 0.00315 0.00334 0.00456 0.00744 Eigenvalues --- 0.00942 0.00988 0.01303 0.01414 0.01632 Eigenvalues --- 0.01802 0.01885 0.02045 0.02074 0.02078 Eigenvalues --- 0.02139 0.02146 0.02175 0.02183 0.02187 Eigenvalues --- 0.02193 0.02210 0.02217 0.02219 0.02236 Eigenvalues --- 0.02244 0.02262 0.02267 0.02290 0.02425 Eigenvalues --- 0.02441 0.02497 0.03176 0.04489 0.04694 Eigenvalues --- 0.04815 0.05108 0.05461 0.05534 0.05606 Eigenvalues --- 0.05673 0.05831 0.06077 0.06608 0.07092 Eigenvalues --- 0.07306 0.08424 0.08566 0.09687 0.12677 Eigenvalues --- 0.15175 0.15385 0.15719 0.15871 0.15945 Eigenvalues --- 0.15998 0.16000 0.16002 0.16004 0.16010 Eigenvalues --- 0.16016 0.16033 0.16163 0.16770 0.18136 Eigenvalues --- 0.18996 0.19482 0.20561 0.21930 0.22187 Eigenvalues --- 0.22227 0.22900 0.23196 0.23369 0.23862 Eigenvalues --- 0.24270 0.24481 0.24631 0.24958 0.24987 Eigenvalues --- 0.25036 0.25183 0.25654 0.25859 0.26775 Eigenvalues --- 0.27493 0.27733 0.29427 0.29734 0.30769 Eigenvalues --- 0.32045 0.33655 0.34377 0.34461 0.34536 Eigenvalues --- 0.34561 0.34634 0.34741 0.34824 0.35330 Eigenvalues --- 0.35419 0.35454 0.35484 0.35486 0.35506 Eigenvalues --- 0.35661 0.35843 0.35960 0.36413 0.36500 Eigenvalues --- 0.39810 0.40328 0.41063 0.41760 0.42412 Eigenvalues --- 0.43004 0.43642 0.45481 0.45760 0.46775 Eigenvalues --- 0.46853 0.46926 0.47193 0.47641 0.47708 Eigenvalues --- 0.48034 0.48199 0.50338 0.51552 0.52184 Eigenvalues --- 0.52480 0.54078 0.54558 0.56501 0.59570 Eigenvalues --- 0.62957 0.67972 1.26401 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-2.31629222D-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= 1.95457149D-03 Quartic linear search produced a step of -0.07204. Iteration 1 RMS(Cart)= 0.00003095 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 -0.00000 -0.00000 -0.00000 -0.00000 3.27903 R2 3.23777 0.00000 -0.00000 0.00000 0.00000 3.23777 R3 2.55707 0.00000 0.00000 -0.00000 -0.00000 2.55707 R4 2.53667 0.00000 -0.00000 0.00000 -0.00000 2.53667 R5 2.64916 -0.00000 -0.00000 -0.00000 -0.00000 2.64916 R6 1.84578 -0.00000 0.00000 -0.00000 -0.00000 1.84578 R7 2.54818 -0.00000 -0.00000 -0.00000 -0.00000 2.54818 R8 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R9 2.72919 0.00000 -0.00000 0.00000 0.00000 2.72919 R10 2.49586 0.00000 0.00000 0.00000 0.00000 2.49586 R11 2.56472 0.00000 -0.00000 0.00000 0.00000 2.56472 R12 2.49618 0.00000 -0.00000 0.00000 0.00000 2.49618 R13 2.46433 0.00000 0.00000 0.00000 0.00000 2.46433 R14 2.60306 -0.00000 0.00000 -0.00000 -0.00000 2.60306 R15 2.19649 0.00000 -0.00000 0.00000 0.00000 2.19649 R16 2.04433 0.00000 -0.00000 0.00000 0.00000 2.04433 R17 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R18 2.93360 0.00000 0.00000 0.00000 0.00000 2.93361 R19 2.06229 -0.00000 -0.00000 -0.00000 -0.00000 2.06229 R20 2.06255 -0.00000 0.00000 -0.00000 -0.00000 2.06255 R21 2.95555 -0.00000 0.00000 -0.00000 -0.00000 2.95554 R22 2.87914 -0.00000 0.00000 -0.00000 -0.00000 2.87914 R23 2.89676 0.00000 -0.00000 0.00000 0.00000 2.89676 R24 2.84058 -0.00000 0.00000 -0.00000 -0.00000 2.84058 R25 2.06661 -0.00000 0.00000 -0.00000 -0.00000 2.06661 R26 2.06442 -0.00000 0.00000 -0.00000 -0.00000 2.06442 R27 2.06542 0.00000 -0.00000 0.00000 0.00000 2.06542 R28 2.06500 -0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59094 0.00000 0.00000 0.00000 0.00000 2.59095 R30 2.04201 -0.00000 0.00000 -0.00000 -0.00000 2.04201 R31 2.77577 0.00000 -0.00000 0.00000 0.00000 2.77577 R32 2.70034 -0.00000 -0.00000 -0.00000 -0.00000 2.70034 R33 2.64985 -0.00000 0.00000 0.00000 0.00000 2.64985 R34 2.64868 -0.00000 -0.00000 0.00000 0.00000 2.64868 R35 2.61651 0.00000 -0.00000 -0.00000 -0.00000 2.61651 R36 2.05052 -0.00000 -0.00000 -0.00000 -0.00000 2.05052 R37 2.64918 -0.00000 0.00000 0.00000 0.00000 2.64918 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64725 -0.00000 -0.00000 -0.00000 -0.00000 2.64725 R40 2.61851 0.00000 -0.00000 0.00000 0.00000 2.61851 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 2.63625 -0.00000 -0.00000 0.00000 0.00000 2.63625 R44 2.63798 0.00000 0.00000 -0.00000 -0.00000 2.63798 R45 2.61936 -0.00000 0.00000 -0.00000 -0.00000 2.61936 R46 2.04628 0.00000 -0.00000 0.00000 0.00000 2.04628 R47 2.61876 0.00000 -0.00000 0.00000 0.00000 2.61876 R48 2.62818 -0.00000 0.00000 -0.00000 -0.00000 2.62818 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61715 0.00000 -0.00000 0.00000 0.00000 2.61715 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56466 -0.00000 0.00000 -0.00000 -0.00000 1.56466 A2 1.85758 0.00000 -0.00000 0.00000 0.00000 1.85758 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.11036 -0.00000 -0.00000 -0.00000 -0.00000 2.11036 A5 2.25825 0.00000 -0.00000 0.00000 0.00000 2.25826 A6 1.78747 0.00000 -0.00000 0.00000 0.00000 1.78747 A7 1.78454 0.00000 -0.00000 0.00000 0.00000 1.78455 A8 1.96018 0.00000 0.00000 0.00000 0.00000 1.96018 A9 2.01053 -0.00000 0.00000 -0.00000 -0.00000 2.01053 A10 2.12142 0.00000 -0.00000 0.00000 0.00000 2.12142 A11 2.15121 0.00000 -0.00000 0.00000 0.00000 2.15121 A12 1.92827 -0.00000 -0.00000 -0.00000 -0.00000 1.92827 A13 2.14580 -0.00000 0.00000 -0.00000 -0.00000 2.14580 A14 2.20906 0.00000 0.00000 0.00000 0.00000 2.20906 A15 1.96613 -0.00000 0.00000 -0.00000 -0.00000 1.96613 A16 1.90001 0.00000 0.00000 0.00000 0.00000 1.90001 A17 1.85811 0.00000 -0.00000 -0.00000 -0.00000 1.85811 A18 1.92876 0.00000 0.00000 0.00000 0.00000 1.92877 A19 1.91261 0.00000 -0.00000 -0.00000 -0.00000 1.91261 A20 1.89580 0.00000 -0.00000 0.00000 0.00000 1.89580 A21 1.91772 -0.00000 -0.00000 -0.00000 -0.00000 1.91772 A22 1.92664 -0.00000 -0.00000 0.00000 0.00000 1.92664 A23 1.87161 -0.00000 0.00000 -0.00000 -0.00000 1.87161 A24 1.90814 0.00000 0.00000 0.00000 0.00000 1.90814 A25 1.91361 0.00000 0.00000 0.00000 0.00000 1.91361 A26 1.92589 0.00000 -0.00000 0.00000 0.00000 1.92589 A27 1.94557 0.00000 -0.00000 0.00000 0.00000 1.94557 A28 1.92735 -0.00000 0.00000 -0.00000 0.00000 1.92735 A29 1.88481 0.00000 -0.00000 0.00000 0.00000 1.88481 A30 1.91095 -0.00000 -0.00000 -0.00000 -0.00000 1.91094 A31 1.90346 -0.00000 0.00000 -0.00000 -0.00000 1.90346 A32 1.89059 0.00000 -0.00000 -0.00000 -0.00000 1.89059 A33 1.92333 0.00000 -0.00000 0.00000 0.00000 1.92333 A34 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A35 1.93064 -0.00000 0.00000 0.00000 0.00000 1.93064 A36 1.89681 -0.00000 0.00000 -0.00000 -0.00000 1.89681 A37 1.89567 0.00000 -0.00000 0.00000 0.00000 1.89567 A38 1.88984 0.00000 0.00000 -0.00000 -0.00000 1.88984 A39 1.98237 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0.00000 -0.00000 -0.00000 0.00466 D101 -3.12612 -0.00000 0.00000 -0.00000 -0.00000 -3.12612 D102 0.01441 -0.00000 -0.00000 -0.00000 -0.00000 0.01441 D103 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D104 3.14068 -0.00000 0.00000 0.00000 0.00000 3.14068 D105 -0.01260 -0.00000 -0.00000 -0.00000 -0.00000 -0.01260 D106 3.12606 0.00000 -0.00000 0.00000 0.00000 3.12607 D107 -3.13848 -0.00000 -0.00000 -0.00000 -0.00000 -3.13848 D108 0.00019 0.00000 -0.00000 0.00000 0.00000 0.00019 D109 3.14106 -0.00000 -0.00000 -0.00000 -0.00000 3.14106 D110 -0.00037 -0.00000 0.00000 -0.00000 -0.00000 -0.00037 D111 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D112 -3.14090 -0.00000 0.00000 -0.00000 -0.00000 -3.14090 D113 -3.14117 0.00000 -0.00000 0.00000 0.00000 -3.14117 D114 0.00016 0.00000 0.00000 -0.00000 -0.00000 0.00016 D115 0.00026 0.00000 -0.00000 0.00000 0.00000 0.00026 D116 -3.14159 0.00000 -0.00000 0.00000 0.00000 -3.14159 D117 0.00007 -0.00000 0.00000 -0.00000 -0.00000 0.00007 D118 -3.14079 -0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14126 0.00000 0.00000 -0.00000 0.00000 -3.14126 D120 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D121 3.13842 0.00000 -0.00000 0.00000 0.00000 3.13842 D122 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D123 -0.00389 0.00000 -0.00000 0.00000 0.00000 -0.00389 D124 3.14058 -0.00000 0.00000 -0.00000 -0.00000 3.14058 Item Value Threshold Converged? Maximum Force 0.000001 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=-3.662254D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963928 7.975242 6.692542 2 9 0 -2.001263 10.812195 2.800641 3 9 0 2.380795 9.369807 -0.041604 4 8 0 1.081695 8.427963 4.472782 5 7 0 1.113054 11.199959 5.092891 6 7 0 2.115469 10.928012 5.952830 7 7 0 2.702487 12.609297 4.559572 8 7 0 -0.488442 7.381188 6.490048 9 7 0 3.763519 4.213852 11.973983 10 6 0 3.041947 11.797880 5.593176 11 6 0 1.480422 12.199219 4.271080 12 6 0 -0.110834 10.433504 5.113689 13 6 0 -0.055748 9.193714 4.181047 14 6 0 -1.351871 8.340594 4.376923 15 6 0 -1.362343 7.116075 3.454843 16 6 0 -1.474215 7.892843 5.806632 17 6 0 -2.183559 7.277744 8.049047 18 6 0 -0.863940 7.032999 7.768805 19 6 0 2.979739 4.694522 11.262885 20 6 0 0.123598 6.439554 8.679948 21 6 0 -0.114766 6.363661 10.059696 22 6 0 0.815699 5.790169 10.909669 23 6 0 2.015252 5.284737 10.389198 24 6 0 2.268870 5.362416 9.013676 25 6 0 1.328757 5.935250 8.172197 26 6 0 0.065415 9.648018 2.731835 27 6 0 1.181929 9.294129 1.974008 28 6 0 1.294470 9.726219 0.661791 29 6 0 0.328222 10.510796 0.052515 30 6 0 -0.790360 10.871016 0.796336 31 6 0 -0.900856 10.438655 2.107408 32 1 0 3.995470 11.851808 6.101313 33 1 0 0.834185 12.593234 3.499019 34 1 0 0.907117 7.988425 5.327391 35 1 0 -2.211778 8.973379 4.140052 36 1 0 -2.733602 7.070149 8.955702 37 1 0 -1.028464 6.771476 10.479525 38 1 0 0.624291 5.738289 11.976022 39 1 0 3.197545 4.971594 8.611791 40 1 0 1.519894 5.989472 7.106323 41 1 0 1.956954 8.682332 2.418519 42 1 0 0.450740 10.829919 -0.976325 43 1 0 -1.578962 11.482776 0.372255 44 1 0 -0.940228 11.085500 4.834443 45 1 0 -0.254952 10.108846 6.145723 46 1 0 -0.479310 6.499209 3.636946 47 1 0 -2.254890 6.511463 3.634829 48 1 0 -1.362585 7.423911 2.406347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911407 0.000000 3 F 8.709741 5.418604 0.000000 4 O 4.636740 4.240901 4.791076 0.000000 5 N 5.438701 3.886353 5.596398 2.840683 0.000000 6 N 5.921680 5.186250 6.199325 3.083743 1.348438 7 N 7.624453 5.333730 5.636364 4.485315 2.190196 8 N 2.553808 5.260433 7.406052 2.762323 4.370337 9 N 9.343458 12.685465 13.148008 9.012154 10.157759 10 C 7.203589 5.848401 6.171176 4.056379 2.080486 11 C 6.592246 4.025935 5.235980 3.797636 1.344937 12 C 4.083623 3.011198 5.823805 2.419728 1.444226 13 C 4.031103 2.882712 4.878373 1.401877 2.494510 14 C 2.845049 3.002530 5.874985 2.437020 3.842452 15 C 3.712942 3.807558 5.596028 2.954755 5.048654 16 C 1.735187 4.223313 7.158518 2.932266 4.259155 17 C 1.713355 6.330192 9.522010 4.977405 5.915259 18 C 2.540889 6.344956 8.774478 4.073719 5.332220 19 C 8.184030 11.569178 12.247796 7.977885 9.158278 20 C 3.980067 7.628975 9.473478 4.750996 6.042140 21 C 4.696024 8.720218 10.830559 6.075069 7.040346 22 C 6.069950 9.945469 11.627283 6.961482 7.949161 23 C 6.759905 10.211336 11.208169 6.764272 7.990912 24 C 6.292591 9.302469 9.903020 5.605951 7.126386 25 C 4.977760 7.982934 8.964903 4.467698 6.102935 26 C 5.259496 2.373014 3.623582 2.356323 3.013413 27 C 6.418111 3.622230 2.346423 2.646538 3.655730 28 C 7.587479 4.076258 1.342347 4.031674 4.673272 29 C 7.833086 3.615181 2.350270 4.944156 5.147456 30 C 6.919188 2.342432 3.607214 4.794722 4.710794 31 C 5.598940 1.353145 4.065700 3.683529 3.680833 32 H 7.988150 6.923585 6.819306 4.781726 3.122521 33 H 6.778651 3.420468 5.031749 4.284735 2.135278 34 H 4.104729 4.776694 5.736379 0.976743 3.226662 35 H 2.842044 2.284640 6.223755 3.354870 4.113401 36 H 2.448293 7.240442 10.601745 6.041252 6.839108 37 H 4.419990 8.731495 11.360833 6.578577 7.294750 38 H 6.767159 10.808593 12.676615 7.983870 8.800354 39 H 7.118227 9.742159 9.741283 5.792641 7.451193 40 H 4.921297 7.361800 7.953658 3.615770 5.600768 41 H 6.556091 4.511077 2.589298 2.247394 3.768671 42 H 8.866829 4.503122 2.594368 5.988345 6.116452 43 H 7.359820 2.554423 4.507282 5.764139 5.441630 44 H 4.149891 2.310160 6.143991 3.358791 2.072647 45 H 3.491393 3.838473 6.765823 2.722265 2.042162 46 H 4.205789 4.649472 5.472867 2.618292 5.172278 47 H 3.463379 4.388222 6.570834 3.938012 5.954073 48 H 4.608658 3.470424 4.877691 3.354517 5.254032 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432709 6.421984 0.000000 9 N 9.167895 11.250901 7.627892 0.000000 10 C 1.320751 1.357191 5.724962 9.937446 0.000000 11 C 2.201712 1.320921 5.658062 11.327548 2.085035 12 C 2.430045 3.599429 3.369508 10.037844 3.468639 13 C 3.295631 4.406512 2.967147 10.005782 4.286199 14 C 4.604417 5.890077 2.476139 10.045523 5.721690 15 C 5.732886 6.922337 3.169615 10.357273 6.774182 16 C 4.703132 6.422222 1.304069 8.888478 5.974161 17 C 6.016662 8.029654 2.305342 7.756307 7.332724 18 C 5.229318 7.356199 1.377481 6.858898 6.534019 19 C 8.234079 10.375690 6.482779 1.162331 9.088849 20 C 5.617025 7.854546 2.461083 5.390125 6.837878 21 C 6.532503 8.786140 3.730601 4.829831 7.710083 22 C 7.256521 9.507061 4.874954 3.508159 8.325495 23 C 7.178994 9.386480 5.085957 2.591288 8.153341 24 C 6.353595 8.517297 4.248165 3.509500 7.328893 25 C 5.520161 7.712399 2.867503 4.831651 6.629993 26 C 4.026898 4.366227 4.423736 11.341227 4.654989 27 C 4.401373 4.470747 5.181129 11.509705 4.777741 28 C 5.487571 5.048500 6.530431 12.823731 5.627079 29 C 6.179161 5.509483 7.204388 13.913093 6.302366 30 C 5.919166 5.420659 6.684940 13.783884 6.209294 31 C 4.911716 4.869176 5.359639 12.563991 5.435418 32 H 2.099964 2.150014 6.343739 9.637449 1.081812 33 H 3.230455 2.148390 6.153131 12.272736 3.145201 34 H 3.239206 5.016508 1.915227 8.159879 4.374939 35 H 5.082501 6.127470 3.320759 10.942017 6.139299 36 H 6.885770 8.919595 3.349170 7.712394 8.186268 37 H 6.903048 9.112957 4.071768 5.633644 8.106133 38 H 8.089233 10.321501 5.833799 3.489794 9.127126 39 H 6.612100 8.660257 4.888193 3.492683 7.465549 40 H 5.106312 7.190726 2.519937 5.646308 6.192242 41 H 4.190412 4.534422 4.924458 10.702238 4.578460 42 H 7.127000 6.235600 8.277834 14.915003 7.128089 43 H 6.715608 6.093724 7.445780 14.696239 6.979262 44 H 3.257741 3.958142 4.082531 10.968947 4.115930 45 H 2.515380 4.185042 2.759202 9.212365 3.745355 46 H 5.631207 6.950414 2.986329 9.629675 6.655975 47 H 6.631671 7.912921 3.468290 10.537635 7.735490 48 H 6.078908 6.931768 4.176430 11.319058 6.977635 11 12 13 14 15 11 C 0.000000 12 C 2.521871 0.000000 13 C 3.376535 1.552397 0.000000 14 C 4.787701 2.542296 1.564007 0.000000 15 C 5.880979 3.914509 2.559521 1.532902 0.000000 16 C 5.443591 2.965457 2.519294 1.503169 2.479273 17 C 7.205464 4.782399 4.812478 3.912269 4.669823 18 C 6.664829 4.379526 4.265427 3.667798 4.343452 19 C 10.365992 8.961037 8.922407 8.914772 9.256518 20 C 7.379216 5.359552 5.278036 4.930211 5.474251 21 C 8.372959 6.405203 6.524661 6.142687 6.763628 22 C 9.251414 7.484145 7.590645 7.340286 7.878854 23 C 9.248107 7.672095 7.623010 7.538118 7.927625 24 C 8.357975 6.825601 6.590675 6.593845 6.867435 25 C 7.380992 5.626828 5.335140 5.232165 5.557859 26 C 3.298507 2.514216 1.523578 2.534635 2.995325 27 C 3.715533 3.581481 2.532379 3.619858 3.661982 28 C 4.379187 4.721708 3.806811 4.767104 4.655389 29 C 4.687710 5.080770 4.350507 5.121815 5.094897 30 C 4.358259 4.392347 3.848281 4.420287 4.636206 31 C 3.667635 3.108358 2.562044 3.123456 3.614982 32 H 3.129842 4.455190 5.212029 6.625420 7.624771 33 H 1.081178 2.857385 3.579648 4.861533 5.901352 34 H 4.378957 2.657124 1.921961 2.475972 3.068857 35 H 4.904646 2.737499 2.167647 1.093602 2.154212 36 H 8.124718 5.740395 5.871777 4.948578 5.669384 37 H 8.619727 6.560846 6.817935 6.309396 7.041050 38 H 10.091716 8.347280 8.553599 8.271851 8.857512 39 H 8.604002 7.281109 6.931211 7.069755 7.210096 40 H 6.826501 5.136077 4.615956 4.606998 4.786422 41 H 4.003444 3.821818 2.723781 3.860111 3.813773 42 H 5.520008 6.128685 5.434352 6.172796 6.059303 43 H 5.007390 5.073220 4.697540 5.095316 5.349519 44 H 2.723472 1.091316 2.188170 2.813056 4.223483 45 H 3.300829 1.091452 2.176489 2.731044 4.174186 46 H 6.060759 4.218439 2.781332 2.167862 1.092443 47 H 6.834321 4.708122 3.511275 2.170683 1.092973 48 H 5.862038 4.237243 2.826585 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735481 6.607680 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719645 3.026245 2.501491 3.716134 1.402242 22 C 5.975444 4.403588 3.772379 2.451178 2.423296 23 C 6.322856 5.203691 4.267625 1.428957 2.798838 24 C 5.540657 4.941975 3.762320 2.451603 2.423591 25 C 4.157490 3.762156 2.485095 3.717190 1.401621 26 C 3.860761 6.240900 5.750921 10.286362 6.758526 27 C 4.869056 7.231764 6.548126 10.520064 7.364665 28 C 6.123420 8.524275 7.900748 11.855012 8.744367 29 C 6.573607 8.983662 8.547365 12.904727 9.541985 30 C 5.868581 8.213065 7.959342 12.724441 9.089803 31 C 4.527048 6.851260 6.606911 11.483765 7.761482 32 H 6.758527 7.930708 7.043813 8.882583 7.136753 33 H 5.722540 7.619972 7.213245 11.281430 8.075564 34 H 2.430956 4.179086 3.163856 7.097581 3.775254 35 H 2.118737 4.261011 4.330080 9.797715 5.699553 36 H 3.489918 1.080586 2.214891 6.603708 2.938925 37 H 4.826188 2.738207 2.728271 4.581821 2.162382 38 H 6.863469 5.067059 4.646696 2.673228 3.406842 39 H 6.182875 5.881435 4.632027 2.674418 3.407154 40 H 3.778453 4.032857 2.685237 4.591846 2.151398 41 H 4.886259 7.128784 6.269235 9.755590 6.899039 42 H 7.638087 10.050613 9.624047 13.922543 10.612537 43 H 6.513911 8.773879 8.661450 13.618663 9.866638 44 H 3.379845 5.136006 5.003904 9.876012 6.124087 45 H 2.551912 3.918840 3.530735 8.121790 4.475410 46 H 2.763980 4.793455 4.183913 8.566030 5.079264 47 H 2.689682 4.480802 4.392778 9.428141 5.578135 48 H 3.434282 5.703983 5.399761 10.234433 6.521945 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788973 2.426822 1.400862 0.000000 25 C 2.414528 2.788912 2.410298 1.385654 0.000000 26 C 8.032249 9.073197 9.026367 7.917268 6.706581 27 C 8.697552 9.605097 9.358690 8.136138 7.051324 28 C 10.080346 10.988209 10.717684 9.473449 8.413015 29 C 10.841524 11.849040 11.704904 10.515433 9.373683 30 C 10.323881 11.431271 11.449934 10.355108 9.124461 31 C 8.970084 10.101228 10.181091 9.138485 7.876135 32 H 7.917234 8.365089 8.089107 7.319510 6.812164 33 H 9.096734 10.059810 10.113536 9.206220 8.149353 34 H 5.106742 6.000210 5.844637 4.726415 3.533586 35 H 6.800755 8.070078 8.397957 7.541052 6.166345 36 H 2.928519 4.248985 5.272022 5.286249 4.290062 37 H 1.085087 2.132821 3.388622 3.873832 3.402870 38 H 2.146999 1.084637 2.158354 3.409019 3.873519 39 H 3.873717 3.409325 2.157557 1.084754 2.148079 40 H 3.396254 3.873120 3.394009 2.142933 1.084233 41 H 8.249597 9.042495 8.664801 7.390213 6.406708 42 H 11.918936 12.915461 12.742522 11.532533 10.412692 43 H 11.054217 12.213815 12.315568 11.266711 10.003448 44 H 7.090869 8.248163 8.557980 7.779331 6.543239 45 H 5.418971 6.518623 6.814171 6.092900 4.902411 46 H 6.434515 7.421070 7.300047 6.144430 4.914840 47 H 6.773543 7.929191 8.084582 7.121566 5.810529 48 H 7.826553 8.928635 8.928144 7.816266 6.534865 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395957 2.380279 2.723385 2.395499 1.384939 32 H 5.626313 5.611807 6.434433 7.199651 7.211720 33 H 3.139088 3.651120 4.059742 4.058441 3.593005 34 H 3.193685 3.609094 4.993775 5.875524 5.632160 35 H 2.761127 4.038796 4.995883 5.052050 4.099012 36 H 7.294959 8.307919 9.595261 10.023949 9.208585 37 H 8.336532 9.142944 10.512585 11.160002 10.517941 38 H 10.052529 10.629922 12.015181 12.846576 12.382711 39 H 8.139598 8.173565 9.456778 10.591363 10.572980 40 H 5.885288 6.113561 7.452925 8.462781 8.305582 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910986 3.405548 2.147896 1.084142 2.164335 43 H 3.411441 3.870182 3.380227 2.164331 1.084429 44 H 2.738363 3.986809 4.924687 4.980571 4.046576 45 H 3.459716 4.486825 5.711447 6.134235 5.429873 46 H 3.321288 3.651939 4.734073 5.439953 5.222884 47 H 4.004647 4.723693 5.636628 5.958196 5.404406 48 H 2.663040 3.187347 3.924798 4.234172 3.847352 31 32 33 34 35 31 C 0.000000 32 H 6.474742 0.000000 33 H 3.096637 4.161173 0.000000 34 H 4.431781 5.006257 4.955051 0.000000 35 H 2.827931 7.117712 4.774114 3.479571 0.000000 36 H 7.848881 8.734541 8.544528 5.221370 5.204332 37 H 9.140943 8.379644 9.278458 5.636659 6.814508 38 H 11.036715 9.124263 10.903848 7.024771 8.939325 39 H 9.433591 7.367260 9.477093 5.013443 8.079078 40 H 7.116489 6.442476 7.555958 2.745161 5.623864 41 H 3.368759 5.269165 4.209898 3.169417 4.519592 42 H 3.389588 7.981374 4.825456 6.929589 6.059130 43 H 2.135596 8.002035 4.102810 6.553201 4.570976 44 H 2.802977 5.152990 2.684244 3.639719 2.561263 45 H 4.102921 4.594124 3.789914 2.552696 3.023437 46 H 4.246932 7.399127 6.235498 2.645288 3.062038 47 H 4.425976 8.583113 6.822666 3.878720 2.513591 48 H 3.064514 7.871962 5.722031 3.742021 2.475422 36 37 38 39 40 36 H 0.000000 37 H 2.306238 0.000000 38 H 4.708676 2.457352 0.000000 39 H 6.300849 4.958543 4.304359 0.000000 40 H 4.762383 4.299320 4.957738 2.473261 0.000000 41 H 8.205804 8.805902 10.089066 7.325658 5.423839 42 H 11.086978 12.243182 13.918266 11.567060 9.481678 43 H 9.720084 11.164959 13.133959 11.536917 9.226428 44 H 6.026940 7.105318 9.057734 8.292729 6.097798 45 H 4.824247 5.524328 7.339429 6.662775 4.587164 46 H 5.804909 6.869977 8.446131 6.371966 4.036487 47 H 5.371497 6.958562 8.857933 7.541245 5.154875 48 H 6.700663 8.106387 9.918048 8.081842 5.697023 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953017 2.522812 0.000000 44 H 4.472759 5.980396 4.525144 0.000000 45 H 4.562842 7.193158 6.080594 1.772826 0.000000 46 H 3.490842 6.395492 6.058332 4.762406 4.401566 47 H 4.892005 6.872572 5.984582 4.908077 4.821359 48 H 3.550086 5.131424 4.545188 4.413759 4.734835 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305667 0.0724291 0.0656209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9870319314 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= -0.000036 -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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 609. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 3614 3367. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2400. Iteration 1 A^-1*A deviation from orthogonality is 3.12D-15 for 2856 2396. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 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 -0.000000300 0.000000099 -0.000000144 2 9 0.000000307 0.000000615 0.000000456 3 9 0.000000171 0.000000856 0.000000120 4 8 0.000000103 0.000000039 -0.000000131 5 7 0.000000501 -0.000000052 0.000000238 6 7 -0.000000053 -0.000000092 0.000000502 7 7 0.000000399 0.000000136 0.000000841 8 7 -0.000000411 -0.000000141 0.000000000 9 7 -0.000000485 -0.000001447 -0.000000868 10 6 0.000000353 -0.000000445 0.000000517 11 6 0.000000099 -0.000000054 0.000001067 12 6 0.000000094 -0.000000018 0.000000400 13 6 -0.000000098 0.000000452 -0.000000057 14 6 0.000000341 0.000000595 -0.000000230 15 6 -0.000000074 0.000000389 -0.000000305 16 6 0.000000403 -0.000000121 0.000000014 17 6 0.000000141 -0.000000386 -0.000000219 18 6 -0.000000154 -0.000000313 -0.000000329 19 6 -0.000000017 -0.000001582 -0.000000236 20 6 -0.000000136 -0.000000573 -0.000000359 21 6 -0.000000240 -0.000000818 -0.000000831 22 6 -0.000000330 -0.000000971 -0.000000518 23 6 -0.000000435 -0.000000966 -0.000000729 24 6 -0.000000372 -0.000000826 -0.000000717 25 6 -0.000000597 -0.000000404 -0.000000367 26 6 -0.000000017 0.000000510 0.000000171 27 6 0.000000156 0.000000572 0.000000068 28 6 0.000000029 0.000000770 0.000000452 29 6 0.000000260 0.000001061 0.000000264 30 6 0.000000284 0.000000948 0.000000347 31 6 0.000000079 0.000000744 0.000000508 32 1 0.000000308 -0.000000398 0.000000638 33 1 0.000000366 0.000000321 0.000000679 34 1 -0.000000178 -0.000000085 0.000000188 35 1 -0.000000004 0.000000585 0.000000027 36 1 -0.000000076 -0.000000322 -0.000000381 37 1 -0.000000147 -0.000000802 -0.000000336 38 1 -0.000000194 -0.000001247 -0.000000474 39 1 -0.000000319 -0.000000872 -0.000000578 40 1 -0.000000269 -0.000000441 -0.000000432 41 1 0.000000035 0.000000466 -0.000000020 42 1 0.000000245 0.000001184 0.000000440 43 1 0.000000281 0.000001110 0.000000551 44 1 0.000000232 0.000000296 0.000000363 45 1 0.000000215 -0.000000088 0.000000354 46 1 -0.000000183 0.000000432 -0.000000381 47 1 -0.000000253 0.000000522 -0.000000377 48 1 -0.000000060 0.000000763 -0.000000186 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001582 RMS 0.000000497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000508 RMS 0.000000099 Search for a local minimum. Step number 23 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 23 DE= -2.82D-11 DEPred=-3.66D-11 R= 7.70D-01 Trust test= 7.70D-01 RLast= 1.11D-04 DXMaxT set to 1.06D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 -1 1 -1 1 0 ITU= -1 1 0 Eigenvalues --- 0.00203 0.00291 0.00330 0.00407 0.00751 Eigenvalues --- 0.00954 0.00981 0.01316 0.01372 0.01631 Eigenvalues --- 0.01802 0.01888 0.02046 0.02076 0.02078 Eigenvalues --- 0.02139 0.02147 0.02171 0.02184 0.02186 Eigenvalues --- 0.02194 0.02210 0.02219 0.02220 0.02237 Eigenvalues --- 0.02243 0.02262 0.02266 0.02294 0.02429 Eigenvalues --- 0.02438 0.02499 0.03179 0.04507 0.04706 Eigenvalues --- 0.04866 0.05060 0.05444 0.05519 0.05578 Eigenvalues --- 0.05620 0.05894 0.06181 0.06614 0.07060 Eigenvalues --- 0.07376 0.08489 0.08622 0.09709 0.12671 Eigenvalues --- 0.15120 0.15377 0.15709 0.15869 0.15949 Eigenvalues --- 0.15998 0.16001 0.16002 0.16004 0.16011 Eigenvalues --- 0.16018 0.16036 0.16149 0.16801 0.18096 Eigenvalues --- 0.19041 0.19318 0.20467 0.21893 0.22146 Eigenvalues --- 0.22266 0.22914 0.23173 0.23370 0.23855 Eigenvalues --- 0.24225 0.24488 0.24627 0.24960 0.24988 Eigenvalues --- 0.25049 0.25135 0.25682 0.25861 0.26690 Eigenvalues --- 0.27469 0.27738 0.29417 0.29736 0.30840 Eigenvalues --- 0.32063 0.33603 0.34388 0.34473 0.34536 Eigenvalues --- 0.34573 0.34647 0.34741 0.34818 0.35329 Eigenvalues --- 0.35419 0.35454 0.35476 0.35489 0.35501 Eigenvalues --- 0.35660 0.35845 0.35978 0.36438 0.36591 Eigenvalues --- 0.39828 0.40417 0.41123 0.41817 0.42411 Eigenvalues --- 0.42993 0.43732 0.45489 0.45740 0.46764 Eigenvalues --- 0.46849 0.46908 0.47215 0.47620 0.47687 Eigenvalues --- 0.48038 0.48193 0.50240 0.51709 0.52408 Eigenvalues --- 0.52543 0.54127 0.54524 0.56501 0.59580 Eigenvalues --- 0.63147 0.67947 1.26503 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-1.11152126D-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= 2.03439440D-03 Quartic linear search produced a step of -0.24182. Iteration 1 RMS(Cart)= 0.00001455 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 0.00000 0.00000 0.00000 0.00000 3.27903 R2 3.23777 0.00000 -0.00000 0.00000 0.00000 3.23777 R3 2.55707 -0.00000 0.00000 -0.00000 -0.00000 2.55707 R4 2.53667 0.00000 0.00000 0.00000 0.00000 2.53667 R5 2.64916 0.00000 0.00000 0.00000 0.00000 2.64916 R6 1.84578 0.00000 0.00000 -0.00000 0.00000 1.84578 R7 2.54818 -0.00000 0.00000 -0.00000 -0.00000 2.54818 R8 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R9 2.72919 -0.00000 -0.00000 0.00000 -0.00000 2.72919 R10 2.49586 0.00000 -0.00000 0.00000 0.00000 2.49586 R11 2.56472 -0.00000 -0.00000 0.00000 0.00000 2.56472 R12 2.49618 0.00000 -0.00000 0.00000 0.00000 2.49618 R13 2.46433 -0.00000 -0.00000 -0.00000 -0.00000 2.46433 R14 2.60306 -0.00000 0.00000 -0.00000 -0.00000 2.60306 R15 2.19649 -0.00000 -0.00000 0.00000 -0.00000 2.19649 R16 2.04433 0.00000 -0.00000 0.00000 0.00000 2.04433 R17 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R18 2.93361 -0.00000 -0.00000 0.00000 -0.00000 2.93360 R19 2.06229 0.00000 0.00000 -0.00000 0.00000 2.06229 R20 2.06255 0.00000 0.00000 0.00000 0.00000 2.06255 R21 2.95554 -0.00000 0.00000 -0.00000 -0.00000 2.95554 R22 2.87914 -0.00000 0.00000 -0.00000 -0.00000 2.87914 R23 2.89676 0.00000 -0.00000 0.00000 0.00000 2.89676 R24 2.84058 0.00000 0.00000 0.00000 0.00000 2.84058 R25 2.06661 0.00000 0.00000 0.00000 0.00000 2.06661 R26 2.06442 -0.00000 0.00000 -0.00000 -0.00000 2.06442 R27 2.06542 0.00000 -0.00000 0.00000 0.00000 2.06542 R28 2.06500 -0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59095 -0.00000 -0.00000 -0.00000 -0.00000 2.59094 R30 2.04201 -0.00000 0.00000 -0.00000 -0.00000 2.04201 R31 2.77577 -0.00000 -0.00000 -0.00000 -0.00000 2.77577 R32 2.70034 0.00000 0.00000 0.00000 0.00000 2.70034 R33 2.64985 -0.00000 -0.00000 -0.00000 -0.00000 2.64985 R34 2.64868 -0.00000 -0.00000 -0.00000 -0.00000 2.64868 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05052 -0.00000 0.00000 -0.00000 -0.00000 2.05052 R37 2.64918 0.00000 -0.00000 0.00000 -0.00000 2.64918 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64725 0.00000 0.00000 0.00000 0.00000 2.64725 R40 2.61851 0.00000 -0.00000 0.00000 0.00000 2.61851 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 2.63625 0.00000 -0.00000 0.00000 0.00000 2.63625 R44 2.63798 -0.00000 0.00000 -0.00000 -0.00000 2.63798 R45 2.61936 -0.00000 0.00000 -0.00000 -0.00000 2.61936 R46 2.04628 -0.00000 -0.00000 -0.00000 -0.00000 2.04628 R47 2.61876 0.00000 -0.00000 0.00000 0.00000 2.61876 R48 2.62818 0.00000 0.00000 -0.00000 -0.00000 2.62818 R49 2.04873 -0.00000 -0.00000 0.00000 -0.00000 2.04873 R50 2.61715 0.00000 -0.00000 0.00000 0.00000 2.61715 R51 2.04927 0.00000 0.00000 -0.00000 0.00000 2.04927 A1 1.56466 -0.00000 0.00000 -0.00000 -0.00000 1.56465 A2 1.85758 -0.00000 -0.00000 -0.00000 -0.00000 1.85758 A3 1.91396 0.00000 -0.00000 0.00000 0.00000 1.91396 A4 2.11036 -0.00000 0.00000 -0.00000 0.00000 2.11036 A5 2.25826 -0.00000 -0.00000 0.00000 -0.00000 2.25826 A6 1.78747 0.00000 -0.00000 -0.00000 -0.00000 1.78747 A7 1.78455 -0.00000 -0.00000 -0.00000 -0.00000 1.78454 A8 1.96018 0.00000 -0.00000 0.00000 0.00000 1.96018 A9 2.01053 -0.00000 0.00000 -0.00000 0.00000 2.01053 A10 2.12142 0.00000 -0.00000 0.00000 0.00000 2.12142 A11 2.15121 -0.00000 -0.00000 -0.00000 -0.00000 2.15121 A12 1.92827 0.00000 0.00000 0.00000 0.00000 1.92827 A13 2.14580 -0.00000 0.00000 -0.00000 0.00000 2.14580 A14 2.20906 -0.00000 -0.00000 -0.00000 -0.00000 2.20906 A15 1.96613 0.00000 0.00000 0.00000 0.00000 1.96613 A16 1.90001 -0.00000 -0.00000 -0.00000 -0.00000 1.90001 A17 1.85811 -0.00000 0.00000 -0.00000 -0.00000 1.85811 A18 1.92877 -0.00000 -0.00000 0.00000 -0.00000 1.92877 A19 1.91261 -0.00000 0.00000 -0.00000 0.00000 1.91261 A20 1.89580 0.00000 -0.00000 0.00000 0.00000 1.89580 A21 1.91772 0.00000 0.00000 -0.00000 0.00000 1.91772 A22 1.92664 -0.00000 -0.00000 -0.00000 -0.00000 1.92664 A23 1.87161 0.00000 0.00000 0.00000 0.00000 1.87161 A24 1.90814 -0.00000 -0.00000 -0.00000 -0.00000 1.90814 A25 1.91361 0.00000 -0.00000 0.00000 -0.00000 1.91361 A26 1.92589 0.00000 -0.00000 0.00000 0.00000 1.92589 A27 1.94557 0.00000 -0.00000 0.00000 0.00000 1.94557 A28 1.92735 -0.00000 -0.00000 -0.00000 -0.00000 1.92735 A29 1.88481 -0.00000 -0.00000 -0.00000 -0.00000 1.88481 A30 1.91094 0.00000 0.00000 0.00000 0.00000 1.91094 A31 1.90346 -0.00000 0.00000 -0.00000 -0.00000 1.90346 A32 1.89059 0.00000 0.00000 -0.00000 -0.00000 1.89059 A33 1.92333 0.00000 -0.00000 0.00000 0.00000 1.92333 A34 1.92668 0.00000 0.00000 -0.00000 -0.00000 1.92668 A35 1.93064 -0.00000 -0.00000 -0.00000 -0.00000 1.93064 A36 1.89681 0.00000 0.00000 -0.00000 0.00000 1.89681 A37 1.89567 0.00000 -0.00000 0.00000 0.00000 1.89567 A38 1.88984 0.00000 0.00000 0.00000 0.00000 1.88984 A39 1.98237 -0.00000 -0.00000 0.00000 -0.00000 1.98237 A40 2.14282 -0.00000 0.00000 -0.00000 -0.00000 2.14282 A41 2.15772 0.00000 -0.00000 0.00000 0.00000 2.15772 A42 1.92753 0.00000 -0.00000 0.00000 0.00000 1.92753 A43 2.10674 -0.00000 0.00000 -0.00000 0.00000 2.10675 A44 2.24865 -0.00000 -0.00000 -0.00000 -0.00000 2.24865 A45 1.98996 0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08828 0.00000 -0.00000 0.00000 0.00000 2.08828 A47 2.20485 -0.00000 0.00000 -0.00000 -0.00000 2.20485 A48 2.11523 -0.00000 -0.00000 0.00000 -0.00000 2.11523 A49 2.09293 0.00000 -0.00000 -0.00000 -0.00000 2.09293 A50 2.07503 -0.00000 0.00000 -0.00000 0.00000 2.07503 A51 2.10856 0.00000 -0.00000 0.00000 0.00000 2.10856 A52 2.09844 -0.00000 -0.00000 -0.00000 -0.00000 2.09844 A53 2.07604 -0.00000 0.00000 -0.00000 0.00000 2.07604 A54 2.09029 0.00000 -0.00000 0.00000 0.00000 2.09029 A55 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A56 2.09297 -0.00000 0.00000 -0.00000 -0.00000 2.09297 A57 2.09377 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 0.000083 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.624841D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963923 7.975245 6.692539 2 9 0 -2.001263 10.812188 2.800645 3 9 0 2.380799 9.369824 -0.041606 4 8 0 1.081698 8.427957 4.472778 5 7 0 1.113052 11.199955 5.092892 6 7 0 2.115470 10.928008 5.952826 7 7 0 2.702474 12.609308 4.559580 8 7 0 -0.488440 7.381179 6.490044 9 7 0 3.763514 4.213851 11.973990 10 6 0 3.041942 11.797884 5.593176 11 6 0 1.480411 12.199224 4.271088 12 6 0 -0.110833 10.433495 5.113689 13 6 0 -0.055745 9.193708 4.181044 14 6 0 -1.351867 8.340587 4.376918 15 6 0 -1.362340 7.116069 3.454837 16 6 0 -1.474211 7.892836 5.806627 17 6 0 -2.183555 7.277750 8.049046 18 6 0 -0.863937 7.032998 7.768803 19 6 0 2.979735 4.694521 11.262891 20 6 0 0.123599 6.439554 8.679947 21 6 0 -0.114757 6.363684 10.059698 22 6 0 0.815708 5.790192 10.909673 23 6 0 2.015250 5.284736 10.389201 24 6 0 2.268858 5.362391 9.013676 25 6 0 1.328747 5.935226 8.172195 26 6 0 0.065417 9.648017 2.731833 27 6 0 1.181932 9.294134 1.974005 28 6 0 1.294472 9.726230 0.661790 29 6 0 0.328222 10.510806 0.052517 30 6 0 -0.790361 10.871020 0.796339 31 6 0 -0.900855 10.438654 2.107409 32 1 0 3.995466 11.851815 6.101311 33 1 0 0.834170 12.593241 3.499032 34 1 0 0.907119 7.988418 5.327387 35 1 0 -2.211774 8.973373 4.140048 36 1 0 -2.733596 7.070162 8.955704 37 1 0 -1.028445 6.771518 10.479527 38 1 0 0.624308 5.738332 11.976029 39 1 0 3.197525 4.971550 8.611790 40 1 0 1.519877 5.989430 7.106319 41 1 0 1.956959 8.682338 2.418513 42 1 0 0.450739 10.829934 -0.976322 43 1 0 -1.578964 11.482781 0.372261 44 1 0 -0.940230 11.085489 4.834446 45 1 0 -0.254948 10.108834 6.145723 46 1 0 -0.479309 6.499200 3.636943 47 1 0 -2.254888 6.511459 3.634821 48 1 0 -1.362578 7.423905 2.406342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911395 0.000000 3 F 8.709743 5.418604 0.000000 4 O 4.636738 4.240901 4.791080 0.000000 5 N 5.438690 3.886350 5.596395 2.840686 0.000000 6 N 5.921674 5.186246 6.199319 3.083745 1.348438 7 N 7.624441 5.333725 5.636367 4.485325 2.190196 8 N 2.553808 5.260430 7.406058 2.762325 4.370339 9 N 9.343459 12.685463 13.148023 9.012158 10.157761 10 C 7.203581 5.848396 6.171172 4.056385 2.080486 11 C 6.592233 4.025931 5.235984 3.797645 1.344937 12 C 4.083612 3.011197 5.823804 2.419728 1.444225 13 C 4.031100 2.882711 4.878374 1.401877 2.494510 14 C 2.845049 3.002527 5.874988 2.437019 3.842451 15 C 3.712946 3.807557 5.596035 2.954755 5.048655 16 C 1.735187 4.223308 7.158521 2.932266 4.259153 17 C 1.713355 6.330182 9.522014 4.977403 5.915248 18 C 2.540889 6.344949 8.774483 4.073719 5.332215 19 C 8.184030 11.569175 12.247810 7.977889 9.158279 20 C 3.980067 7.628969 9.473486 4.750997 6.042136 21 C 4.696024 8.720204 10.830560 6.075064 7.040326 22 C 6.069950 9.945457 11.627287 6.961477 7.949144 23 C 6.759905 10.211331 11.208181 6.764275 7.990912 24 C 6.292590 9.302472 9.903040 5.605961 7.126401 25 C 4.977759 7.982937 8.964921 4.467709 6.102951 26 C 5.259493 2.373014 3.623582 2.356324 3.013412 27 C 6.418111 3.622230 2.346423 2.646540 3.655729 28 C 7.587478 4.076258 1.342347 4.031677 4.673270 29 C 7.833083 3.615181 2.350270 4.944158 5.147452 30 C 6.919181 2.342432 3.607214 4.794724 4.710791 31 C 5.598933 1.353145 4.065700 3.683530 3.680830 32 H 7.988144 6.923581 6.819300 4.781732 3.122521 33 H 6.778634 3.420463 5.031758 4.284745 2.135278 34 H 4.104727 4.776692 5.736384 0.976743 3.226665 35 H 2.842042 2.284635 6.223755 3.354869 4.113399 36 H 2.448293 7.240430 10.601748 6.041250 6.839094 37 H 4.419990 8.731473 11.360827 6.578566 7.294717 38 H 6.767160 10.808576 12.676614 7.983862 8.800328 39 H 7.118227 9.742169 9.741310 5.792658 7.451221 40 H 4.921295 7.361811 7.953684 3.615792 5.600801 41 H 6.556094 4.511077 2.589298 2.247398 3.768671 42 H 8.866826 4.503122 2.594368 5.988347 6.116448 43 H 7.359812 2.554423 4.507282 5.764140 5.441626 44 H 4.149875 2.310158 6.143991 3.358791 2.072646 45 H 3.491383 3.838473 6.765822 2.722263 2.042161 46 H 4.205792 4.649474 5.472880 2.618295 5.172282 47 H 3.463386 4.388217 6.570842 3.938013 5.954074 48 H 4.608663 3.470426 4.877696 3.354514 5.254031 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432713 6.421989 0.000000 9 N 9.167898 11.250910 7.627892 0.000000 10 C 1.320751 1.357191 5.724967 9.937455 0.000000 11 C 2.201712 1.320921 5.658065 11.327553 2.085035 12 C 2.430045 3.599429 3.369506 10.037842 3.468639 13 C 3.295631 4.406516 2.967148 10.005784 4.286201 14 C 4.604417 5.890078 2.476140 10.045525 5.721691 15 C 5.732887 6.922343 3.169616 10.357278 6.774185 16 C 4.703133 6.422222 1.304069 8.888479 5.974162 17 C 6.016655 8.029642 2.305341 7.756306 7.332716 18 C 5.229316 7.356197 1.377481 6.858899 6.534018 19 C 8.234082 10.375698 6.482780 1.162331 9.088856 20 C 5.617024 7.854546 2.461082 5.390125 6.837879 21 C 6.532485 8.786120 3.730599 4.829832 7.710065 22 C 7.256505 9.507045 4.874953 3.508160 8.325480 23 C 7.178996 9.386486 5.085957 2.591289 8.153346 24 C 6.353615 8.517323 4.248167 3.509501 7.328919 25 C 5.520182 7.712424 2.867505 4.831652 6.630018 26 C 4.026896 4.366230 4.423738 11.341232 4.654988 27 C 4.401369 4.470751 5.181133 11.509714 4.777740 28 C 5.487565 5.048502 6.530435 12.823742 5.627076 29 C 6.179155 5.509482 7.204391 13.913101 6.302361 30 C 5.919161 5.420656 6.684940 13.783888 6.209289 31 C 4.911712 4.869174 5.359639 12.563993 5.435414 32 H 2.099964 2.150013 6.343746 9.637461 1.081812 33 H 3.230455 2.148390 6.153132 12.272740 3.145201 34 H 3.239209 5.016517 1.915228 8.159882 4.374945 35 H 5.082500 6.127467 3.320759 10.942018 6.139298 36 H 6.885760 8.919579 3.349169 7.712393 8.186256 37 H 6.903016 9.112920 4.071765 5.633645 8.106098 38 H 8.089207 10.321473 5.833797 3.489794 9.127099 39 H 6.612134 8.660301 4.888195 3.492684 7.465593 40 H 5.106352 7.190772 2.519940 5.646309 6.192288 41 H 4.190409 4.534429 4.924465 10.702250 4.578461 42 H 7.126994 6.235598 8.277837 14.915013 7.128083 43 H 6.715603 6.093719 7.445780 14.696241 6.979256 44 H 3.257741 3.958139 4.082527 10.968942 4.115929 45 H 2.515380 4.185041 2.759198 9.212358 3.745355 46 H 5.631211 6.950425 2.986329 9.629679 6.655983 47 H 6.631673 7.912925 3.468293 10.537642 7.735494 48 H 6.078906 6.931772 4.176430 11.319061 6.977635 11 12 13 14 15 11 C 0.000000 12 C 2.521871 0.000000 13 C 3.376538 1.552397 0.000000 14 C 4.787701 2.542295 1.564006 0.000000 15 C 5.880984 3.914509 2.559522 1.532902 0.000000 16 C 5.443589 2.965454 2.519293 1.503169 2.479274 17 C 7.205451 4.782387 4.812475 3.912269 4.669827 18 C 6.664824 4.379518 4.265426 3.667798 4.343456 19 C 10.365995 8.961034 8.922409 8.914774 9.256523 20 C 7.379213 5.359545 5.278036 4.930211 5.474255 21 C 8.372939 6.405184 6.524653 6.142685 6.763633 22 C 9.251397 7.484128 7.590639 7.340285 7.878859 23 C 9.248109 7.672091 7.623011 7.538119 7.927628 24 C 8.357995 6.825608 6.590683 6.593848 6.867436 25 C 7.381011 5.626836 5.335149 5.232168 5.557860 26 C 3.298511 2.514216 1.523578 2.534635 2.995327 27 C 3.715539 3.581480 2.532380 3.619859 3.661987 28 C 4.379190 4.721707 3.806811 4.767106 4.655395 29 C 4.687711 5.080769 4.350507 5.121816 5.094902 30 C 4.358258 4.392346 3.848281 4.420287 4.636209 31 C 3.667634 3.108357 2.562043 3.123455 3.614983 32 H 3.129842 4.455190 5.212031 6.625422 7.624775 33 H 1.081178 2.857385 3.579653 4.861533 5.901357 34 H 4.378963 2.657122 1.921960 2.475971 3.068856 35 H 4.904642 2.737497 2.167646 1.093602 2.154213 36 H 8.124701 5.740381 5.871772 4.948579 5.669390 37 H 8.619691 6.560816 6.817921 6.309391 7.041056 38 H 10.091688 8.347257 8.553589 8.271849 8.857519 39 H 8.604037 7.281125 6.931225 7.069760 7.210096 40 H 6.826540 5.136099 4.615974 4.607004 4.786419 41 H 4.003452 3.821818 2.723783 3.860114 3.813779 42 H 5.520008 6.128684 5.434352 6.172797 6.059309 43 H 5.007386 5.073219 4.697539 5.095315 5.349521 44 H 2.723469 1.091316 2.188169 2.813052 4.223481 45 H 3.300828 1.091453 2.176489 2.731044 4.174186 46 H 6.060769 4.218440 2.781335 2.167862 1.092443 47 H 6.834323 4.708121 3.511275 2.170683 1.092973 48 H 5.862041 4.237243 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735481 6.607680 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719644 3.026246 2.501490 3.716135 1.402242 22 C 5.975443 4.403589 3.772379 2.451178 2.423296 23 C 6.322856 5.203690 4.267625 1.428958 2.798838 24 C 5.540658 4.941973 3.762319 2.451604 2.423591 25 C 4.157491 3.762154 2.485095 3.717191 1.401621 26 C 3.860761 6.240897 5.750921 10.286366 6.758527 27 C 4.869058 7.231765 6.548129 10.520073 7.364669 28 C 6.123422 8.524276 7.900751 11.855022 8.744372 29 C 6.573608 8.983660 8.547366 12.904735 9.541987 30 C 5.868579 8.213059 7.959340 12.724444 9.089802 31 C 4.527046 6.851254 6.606908 11.483767 7.761480 32 H 6.758530 7.930702 7.043815 8.882594 7.136756 33 H 5.722537 7.619956 7.213239 11.281433 8.075559 34 H 2.430955 4.179084 3.163856 7.097585 3.775255 35 H 2.118737 4.261009 4.330079 9.797716 5.699552 36 H 3.489918 1.080586 2.214890 6.603706 2.938923 37 H 4.826185 2.738209 2.728271 4.581822 2.162382 38 H 6.863468 5.067060 4.646696 2.673227 3.406842 39 H 6.182877 5.881433 4.632026 2.674418 3.407154 40 H 3.778455 4.032854 2.685236 4.591847 2.151397 41 H 4.886263 7.128789 6.269241 9.755602 6.899047 42 H 7.638088 10.050611 9.624049 13.922552 10.612540 43 H 6.513909 8.773872 8.661447 13.618664 9.866636 44 H 3.379838 5.135989 5.003894 9.876006 6.124077 45 H 2.551908 3.918826 3.530725 8.121783 4.475400 46 H 2.763979 4.793459 4.183915 8.566034 5.079267 47 H 2.689684 4.480812 4.392785 9.428149 5.578142 48 H 3.434283 5.703987 5.399763 10.234436 6.521947 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788973 2.426822 1.400863 0.000000 25 C 2.414528 2.788912 2.410298 1.385655 0.000000 26 C 8.032242 9.073192 9.026370 7.917278 6.706591 27 C 8.697549 9.605097 9.358697 8.136152 7.051339 28 C 10.080343 10.988208 10.717692 9.473464 8.413030 29 C 10.841519 11.849037 11.704910 10.515447 9.373695 30 C 10.323873 11.431264 11.449936 10.355117 9.124470 31 C 8.970074 10.101220 10.181091 9.138493 7.876143 32 H 7.917218 8.365075 8.089115 7.319540 6.812193 33 H 9.096713 10.059792 10.113537 9.206238 8.149370 34 H 5.106737 6.000207 5.844640 4.726424 3.533597 35 H 6.800751 8.070075 8.397957 7.541055 6.166348 36 H 2.928521 4.248985 5.272020 5.286245 4.290058 37 H 1.085087 2.132821 3.388622 3.873832 3.402870 38 H 2.146999 1.084637 2.158354 3.409019 3.873519 39 H 3.873717 3.409325 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394010 2.142933 1.084233 41 H 8.249598 9.042498 8.664812 7.390231 6.406726 42 H 11.918931 12.915459 12.742529 11.532548 10.412706 43 H 11.054207 12.213806 12.315568 11.266719 10.003456 44 H 7.090847 8.248143 8.557973 7.779336 6.543244 45 H 5.418948 6.518603 6.814163 6.092903 4.902416 46 H 6.434520 7.421076 7.300051 6.144430 4.914840 47 H 6.773555 7.929203 8.084589 7.121568 5.810530 48 H 7.826557 8.928639 8.928147 7.816267 6.534865 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395957 2.380279 2.723385 2.395500 1.384939 32 H 5.626312 5.611805 6.434428 7.199645 7.211714 33 H 3.139095 3.651130 4.059750 4.058446 3.593006 34 H 3.193686 3.609097 4.993779 5.875527 5.632160 35 H 2.761125 4.038795 4.995882 5.052048 4.099009 36 H 7.294955 8.307919 9.595261 10.023946 9.208579 37 H 8.336519 9.142935 10.512575 11.159989 10.517925 38 H 10.052520 10.629918 12.015176 12.846568 12.382700 39 H 8.139615 8.173587 9.456801 10.591384 10.572997 40 H 5.885307 6.113585 7.452948 8.462802 8.305599 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411440 3.870182 3.380227 2.164331 1.084429 44 H 2.738363 3.986809 4.924687 4.980570 4.046575 45 H 3.459716 4.486824 5.711446 6.134234 5.429872 46 H 3.321295 3.651950 4.734084 5.439963 5.222892 47 H 4.004648 4.723698 5.636633 5.958200 5.404406 48 H 2.663041 3.187350 3.924802 4.234177 3.847355 31 32 33 34 35 31 C 0.000000 32 H 6.474738 0.000000 33 H 3.096638 4.161173 0.000000 34 H 4.431781 5.006264 4.955057 0.000000 35 H 2.827928 7.117711 4.774109 3.479570 0.000000 36 H 7.848874 8.734531 8.544508 5.221368 5.204330 37 H 9.140926 8.379611 9.278421 5.636649 6.814502 38 H 11.036703 9.124237 10.903820 7.024764 8.939320 39 H 9.433606 7.367310 9.477126 5.013457 8.079083 40 H 7.116505 6.442526 7.555993 2.745183 5.623869 41 H 3.368759 5.269164 4.209910 3.169422 4.519593 42 H 3.389588 7.981366 4.825460 6.929592 6.059128 43 H 2.135596 8.002029 4.102808 6.553201 4.570973 44 H 2.802976 5.152989 2.684240 3.639717 2.561259 45 H 4.102921 4.594124 3.789912 2.552692 3.023437 46 H 4.246937 7.399135 6.235509 2.645289 3.062039 47 H 4.425975 8.583117 6.822668 3.878722 2.513590 48 H 3.064516 7.871963 5.722036 3.742018 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306245 0.000000 38 H 4.708678 2.457353 0.000000 39 H 6.300844 4.958543 4.304359 0.000000 40 H 4.762377 4.299319 4.957738 2.473261 0.000000 41 H 8.205808 8.805897 10.089066 7.325683 5.423866 42 H 11.086975 12.243170 13.918259 11.567082 9.481699 43 H 9.720075 11.164940 13.133945 11.536932 9.226443 44 H 6.026921 7.105284 9.057708 8.292743 6.097815 45 H 4.824232 5.524294 7.339403 6.662787 4.587182 46 H 5.804914 6.869983 8.446138 6.371964 4.036482 47 H 5.371509 6.958578 8.857948 7.541243 5.154869 48 H 6.700669 8.106391 9.918053 8.081842 5.697021 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953017 2.522812 0.000000 44 H 4.472759 5.980395 4.525143 0.000000 45 H 4.562842 7.193157 6.080593 1.772827 0.000000 46 H 3.490855 6.395503 6.058338 4.762406 4.401565 47 H 4.892012 6.872575 5.984581 4.908073 4.821359 48 H 3.550088 5.131429 4.545192 4.413758 4.734834 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305670 0.0724290 0.0656209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9870313140 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= 0.000016 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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 3290. Iteration 1 A*A^-1 deviation from orthogonality is 1.75D-15 for 2934 2796. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 3290. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2790 367. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 A.U. after 4 cycles NFock= 4 Conv=0.27D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000000046 -0.000000208 2 9 0.000000162 0.000000712 0.000000419 3 9 0.000000121 0.000000839 0.000000152 4 8 0.000000103 0.000000139 -0.000000182 5 7 0.000000282 -0.000000070 0.000000346 6 7 0.000000249 -0.000000152 0.000000535 7 7 0.000000423 -0.000000093 0.000000866 8 7 -0.000000355 0.000000046 -0.000000557 9 7 -0.000000507 -0.000001446 -0.000000859 10 6 0.000000326 -0.000000251 0.000000593 11 6 0.000000240 0.000000179 0.000000782 12 6 0.000000043 0.000000055 0.000000374 13 6 -0.000000148 0.000000354 0.000000056 14 6 -0.000000031 0.000000284 -0.000000020 15 6 -0.000000059 0.000000547 -0.000000218 16 6 0.000000223 0.000000084 0.000000005 17 6 -0.000000312 -0.000000248 -0.000000178 18 6 0.000000016 -0.000000285 -0.000000352 19 6 -0.000000418 -0.000001294 -0.000000701 20 6 -0.000000154 -0.000000648 -0.000000353 21 6 -0.000000173 -0.000000813 -0.000000288 22 6 -0.000000114 -0.000001164 -0.000000606 23 6 -0.000000320 -0.000001049 -0.000000624 24 6 -0.000000313 -0.000000813 -0.000000330 25 6 -0.000000211 -0.000000650 -0.000000491 26 6 0.000000141 0.000000500 0.000000291 27 6 0.000000065 0.000000584 0.000000175 28 6 0.000000076 0.000000824 0.000000296 29 6 0.000000254 0.000001005 0.000000359 30 6 0.000000254 0.000000966 0.000000400 31 6 0.000000264 0.000000690 0.000000351 32 1 0.000000263 -0.000000431 0.000000629 33 1 0.000000369 0.000000297 0.000000704 34 1 -0.000000026 -0.000000125 0.000000074 35 1 0.000000042 0.000000424 0.000000075 36 1 -0.000000205 -0.000000434 -0.000000211 37 1 -0.000000243 -0.000000820 -0.000000334 38 1 -0.000000299 -0.000001251 -0.000000555 39 1 -0.000000357 -0.000000792 -0.000000639 40 1 -0.000000226 -0.000000364 -0.000000511 41 1 0.000000049 0.000000418 0.000000035 42 1 0.000000241 0.000001178 0.000000443 43 1 0.000000284 0.000001110 0.000000538 44 1 0.000000239 0.000000256 0.000000453 45 1 0.000000183 -0.000000056 0.000000282 46 1 -0.000000184 0.000000422 -0.000000408 47 1 -0.000000156 0.000000568 -0.000000395 48 1 -0.000000062 0.000000722 -0.000000210 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001446 RMS 0.000000484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000371 RMS 0.000000059 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= -2.55D-11 DEPred=-1.62D-11 R= 1.57D+00 Trust test= 1.57D+00 RLast= 4.04D-05 DXMaxT set to 1.06D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 -1 1 -1 1 ITU= 0 -1 1 0 Eigenvalues --- 0.00197 0.00316 0.00326 0.00409 0.00735 Eigenvalues --- 0.00941 0.00993 0.01280 0.01389 0.01632 Eigenvalues --- 0.01802 0.01885 0.02043 0.02075 0.02078 Eigenvalues --- 0.02139 0.02145 0.02169 0.02183 0.02188 Eigenvalues --- 0.02194 0.02211 0.02219 0.02220 0.02237 Eigenvalues --- 0.02243 0.02262 0.02266 0.02293 0.02419 Eigenvalues --- 0.02441 0.02499 0.03170 0.04505 0.04705 Eigenvalues --- 0.04850 0.05034 0.05405 0.05536 0.05611 Eigenvalues --- 0.05655 0.05837 0.06134 0.06623 0.07093 Eigenvalues --- 0.07357 0.08464 0.08623 0.09715 0.12685 Eigenvalues --- 0.15097 0.15366 0.15653 0.15859 0.15946 Eigenvalues --- 0.15997 0.16000 0.16002 0.16004 0.16011 Eigenvalues --- 0.16016 0.16037 0.16135 0.16778 0.17985 Eigenvalues --- 0.19031 0.19286 0.20543 0.21774 0.22119 Eigenvalues --- 0.22253 0.22917 0.23180 0.23371 0.23865 Eigenvalues --- 0.24252 0.24473 0.24634 0.24955 0.24992 Eigenvalues --- 0.25025 0.25115 0.25683 0.25816 0.26712 Eigenvalues --- 0.27492 0.27806 0.29450 0.29768 0.30842 Eigenvalues --- 0.32071 0.33501 0.34410 0.34470 0.34540 Eigenvalues --- 0.34582 0.34657 0.34752 0.34813 0.35330 Eigenvalues --- 0.35419 0.35455 0.35468 0.35488 0.35500 Eigenvalues --- 0.35659 0.35846 0.35969 0.36467 0.36508 Eigenvalues --- 0.39809 0.40361 0.41101 0.41805 0.42416 Eigenvalues --- 0.43004 0.43763 0.45497 0.45854 0.46778 Eigenvalues --- 0.46871 0.46901 0.47182 0.47596 0.47655 Eigenvalues --- 0.48048 0.48221 0.49817 0.51672 0.52478 Eigenvalues --- 0.52550 0.54160 0.54431 0.56481 0.59618 Eigenvalues --- 0.63527 0.67939 1.26543 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-4.57011601D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96884903D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002095 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 0.00000 0.00000 -0.00000 -0.00000 3.27903 R2 3.23777 0.00000 0.00000 0.00000 0.00000 3.23777 R3 2.55707 0.00000 0.00000 0.00000 0.00000 2.55707 R4 2.53667 0.00000 0.00000 0.00000 0.00000 2.53667 R5 2.64916 0.00000 0.00000 0.00000 0.00000 2.64916 R6 1.84578 0.00000 0.00000 -0.00000 -0.00000 1.84578 R7 2.54818 0.00000 0.00000 -0.00000 -0.00000 2.54818 R8 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R9 2.72919 0.00000 0.00000 0.00000 0.00000 2.72919 R10 2.49586 -0.00000 0.00000 0.00000 0.00000 2.49586 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49618 0.00000 0.00000 0.00000 0.00000 2.49618 R13 2.46433 -0.00000 0.00000 -0.00000 -0.00000 2.46433 R14 2.60306 0.00000 0.00000 0.00000 0.00000 2.60306 R15 2.19649 -0.00000 0.00000 -0.00000 -0.00000 2.19649 R16 2.04433 -0.00000 0.00000 -0.00000 -0.00000 2.04433 R17 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R18 2.93360 -0.00000 0.00000 0.00000 0.00000 2.93361 R19 2.06229 0.00000 0.00000 -0.00000 -0.00000 2.06229 R20 2.06255 -0.00000 0.00000 -0.00000 -0.00000 2.06255 R21 2.95554 -0.00000 0.00000 -0.00000 -0.00000 2.95554 R22 2.87914 -0.00000 0.00000 -0.00000 -0.00000 2.87914 R23 2.89676 -0.00000 0.00000 0.00000 0.00000 2.89676 R24 2.84058 -0.00000 0.00000 -0.00000 -0.00000 2.84058 R25 2.06661 -0.00000 0.00000 -0.00000 -0.00000 2.06661 R26 2.06442 -0.00000 0.00000 -0.00000 -0.00000 2.06442 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06500 -0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59094 0.00000 0.00000 0.00000 0.00000 2.59095 R30 2.04201 0.00000 0.00000 0.00000 0.00000 2.04201 R31 2.77577 0.00000 0.00000 0.00000 0.00000 2.77577 R32 2.70034 -0.00000 0.00000 -0.00000 -0.00000 2.70034 R33 2.64985 0.00000 0.00000 0.00000 0.00000 2.64985 R34 2.64868 0.00000 0.00000 0.00000 0.00000 2.64868 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05052 0.00000 0.00000 0.00000 0.00000 2.05052 R37 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64725 -0.00000 0.00000 -0.00000 -0.00000 2.64725 R40 2.61851 -0.00000 0.00000 0.00000 0.00000 2.61851 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 2.63625 -0.00000 0.00000 -0.00000 -0.00000 2.63625 R44 2.63798 -0.00000 0.00000 -0.00000 -0.00000 2.63798 R45 2.61936 -0.00000 0.00000 -0.00000 -0.00000 2.61936 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61876 -0.00000 0.00000 0.00000 0.00000 2.61876 R48 2.62818 -0.00000 0.00000 -0.00000 -0.00000 2.62818 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61715 0.00000 0.00000 0.00000 0.00000 2.61715 R51 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56465 0.00000 0.00000 0.00000 0.00000 1.56465 A2 1.85758 0.00000 0.00000 0.00000 0.00000 1.85758 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.11036 0.00000 0.00000 -0.00000 -0.00000 2.11036 A5 2.25826 0.00000 0.00000 0.00000 0.00000 2.25826 A6 1.78747 0.00000 0.00000 0.00000 0.00000 1.78747 A7 1.78454 0.00000 0.00000 0.00000 0.00000 1.78454 A8 1.96018 0.00000 0.00000 0.00000 0.00000 1.96018 A9 2.01053 -0.00000 0.00000 -0.00000 -0.00000 2.01053 A10 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A11 2.15121 0.00000 0.00000 0.00000 0.00000 2.15121 A12 1.92827 -0.00000 0.00000 -0.00000 -0.00000 1.92827 A13 2.14580 0.00000 0.00000 0.00000 0.00000 2.14580 A14 2.20906 0.00000 0.00000 0.00000 0.00000 2.20906 A15 1.96613 -0.00000 0.00000 -0.00000 -0.00000 1.96613 A16 1.90001 0.00000 0.00000 0.00000 0.00000 1.90001 A17 1.85811 -0.00000 0.00000 -0.00000 -0.00000 1.85811 A18 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A19 1.91261 0.00000 0.00000 -0.00000 -0.00000 1.91261 A20 1.89580 -0.00000 0.00000 0.00000 0.00000 1.89580 A21 1.91772 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000126 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.032541D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963929 7.975237 6.692539 2 9 0 -2.001262 10.812196 2.800645 3 9 0 2.380789 9.369806 -0.041609 4 8 0 1.081695 8.427961 4.472780 5 7 0 1.113059 11.199955 5.092890 6 7 0 2.115469 10.928010 5.952835 7 7 0 2.702496 12.609290 4.559574 8 7 0 -0.488441 7.381190 6.490048 9 7 0 3.763520 4.213860 11.973987 10 6 0 3.041950 11.797876 5.593183 11 6 0 1.480432 12.199212 4.271077 12 6 0 -0.110831 10.433503 5.113688 13 6 0 -0.055748 9.193713 4.181045 14 6 0 -1.351871 8.340595 4.376923 15 6 0 -1.362348 7.116077 3.454842 16 6 0 -1.474214 7.892843 5.806631 17 6 0 -2.183560 7.277739 8.049044 18 6 0 -0.863940 7.032999 7.768804 19 6 0 2.979740 4.694528 11.262889 20 6 0 0.123598 6.439555 8.679948 21 6 0 -0.114772 6.363652 10.059695 22 6 0 0.815694 5.790162 10.909669 23 6 0 2.015253 5.284741 10.389200 24 6 0 2.268876 5.362430 9.013680 25 6 0 1.328762 5.935262 8.172200 26 6 0 0.065414 9.648018 2.731834 27 6 0 1.181926 9.294128 1.974005 28 6 0 1.294465 9.726219 0.661788 29 6 0 0.328217 10.510797 0.052514 30 6 0 -0.790363 10.871018 0.796337 31 6 0 -0.900857 10.438656 2.107409 32 1 0 3.995470 11.851806 6.101324 33 1 0 0.834200 12.593223 3.499011 34 1 0 0.907116 7.988423 5.327389 35 1 0 -2.211778 8.973382 4.140054 36 1 0 -2.733603 7.070143 8.955699 37 1 0 -1.028474 6.771458 10.479522 38 1 0 0.624283 5.738274 11.976021 39 1 0 3.197555 4.971617 8.611796 40 1 0 1.519904 5.989492 7.106327 41 1 0 1.956952 8.682330 2.418513 42 1 0 0.450734 10.829921 -0.976326 43 1 0 -1.578965 11.482780 0.372258 44 1 0 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6.330191 9.522011 4.977405 5.915262 18 C 2.540889 6.344954 8.774479 4.073719 5.332219 19 C 8.184030 11.569175 12.247801 7.977887 9.158273 20 C 3.980067 7.628973 9.473481 4.750997 6.042137 21 C 4.696024 8.720218 10.830564 6.075073 7.040351 22 C 6.069950 9.945468 11.627289 6.961485 7.949163 23 C 6.759906 10.211333 11.208173 6.764273 7.990908 24 C 6.292591 9.302464 9.903022 5.605948 7.126374 25 C 4.977760 7.982929 8.964904 4.467695 6.102923 26 C 5.259496 2.373014 3.623582 2.356324 3.013413 27 C 6.418111 3.622230 2.346423 2.646539 3.655730 28 C 7.587478 4.076258 1.342347 4.031675 4.673272 29 C 7.833085 3.615181 2.350270 4.944157 5.147456 30 C 6.919187 2.342432 3.607214 4.794723 4.710795 31 C 5.598940 1.353145 4.065700 3.683529 3.680833 32 H 7.988151 6.923588 6.819321 4.781732 3.122521 33 H 6.778658 3.420471 5.031733 4.284728 2.135278 34 H 4.104729 4.776693 5.736381 0.976743 3.226660 35 H 2.842043 2.284638 6.223755 3.354870 4.113401 36 H 2.448293 7.240441 10.601746 6.041252 6.839112 37 H 4.419990 8.731497 11.360840 6.578584 7.294762 38 H 6.767159 10.808593 12.676622 7.983875 8.800360 39 H 7.118228 9.742153 9.741283 5.792636 7.451175 40 H 4.921297 7.361792 7.953655 3.615761 5.600748 41 H 6.556092 4.511077 2.589298 2.247397 3.768671 42 H 8.866828 4.503122 2.594368 5.988346 6.116452 43 H 7.359819 2.554423 4.507282 5.764139 5.441631 44 H 4.149897 2.310158 6.143990 3.358791 2.072647 45 H 3.491399 3.838471 6.765822 2.722264 2.042161 46 H 4.205783 4.649472 5.472871 2.618296 5.172279 47 H 3.463372 4.388217 6.570835 3.938014 5.954073 48 H 4.608655 3.470423 4.877689 3.354515 5.254030 6 7 8 9 10 6 N 0.000000 7 N 2.261078 0.000000 8 N 4.432706 6.421981 0.000000 9 N 9.167887 11.250890 7.627892 0.000000 10 C 1.320751 1.357191 5.724958 9.937436 0.000000 11 C 2.201712 1.320922 5.658059 11.327540 2.085035 12 C 2.430045 3.599430 3.369507 10.037842 3.468639 13 C 3.295635 4.406513 2.967146 10.005783 4.286202 14 C 4.604418 5.890077 2.476140 10.045524 5.721691 15 C 5.732889 6.922339 3.169618 10.357279 6.774185 16 C 4.703131 6.422221 1.304069 8.888479 5.974159 17 C 6.016663 8.029656 2.305341 7.756307 7.332725 18 C 5.229315 7.356197 1.377481 6.858899 6.534016 19 C 8.234072 10.375681 6.482780 1.162331 9.088839 20 C 5.617021 7.854541 2.461083 5.390125 6.837873 21 C 6.532506 8.786143 3.730601 4.829831 7.710085 22 C 7.256522 9.507062 4.874955 3.508159 8.325495 23 C 7.178988 9.386472 5.085958 2.591288 8.153332 24 C 6.353581 8.517280 4.248165 3.509500 7.328876 25 C 5.520147 7.712383 2.867503 4.831652 6.629977 26 C 4.026904 4.366230 4.423736 11.341229 4.654995 27 C 4.401382 4.470749 5.181129 11.509708 4.777750 28 C 5.487579 5.048503 6.530431 12.823735 5.627088 29 C 6.179168 5.509488 7.204389 13.913096 6.302374 30 C 5.919171 5.420664 6.684939 13.783885 6.209301 31 C 4.911720 4.869180 5.359638 12.563991 5.435423 32 H 2.099964 2.150013 6.343735 9.637437 1.081812 33 H 3.230455 2.148390 6.153127 12.272728 3.145201 34 H 3.239208 5.016506 1.915226 8.159880 4.374939 35 H 5.082501 6.127471 3.320759 10.942018 6.139300 36 H 6.885771 8.919598 3.349170 7.712394 8.186269 37 H 6.903058 9.112969 4.071770 5.633644 8.106142 38 H 8.089238 10.321507 5.833800 3.489793 9.127130 39 H 6.612080 8.660233 4.888192 3.492684 7.465524 40 H 5.106291 7.190702 2.519935 5.646308 6.192218 41 H 4.190422 4.534423 4.924460 10.702243 4.578469 42 H 7.127007 6.235605 8.277834 14.915007 7.128098 43 H 6.715612 6.093729 7.445779 14.696239 6.979269 44 H 3.257739 3.958142 4.082531 10.968945 4.115929 45 H 2.515376 4.185040 2.759199 9.212361 3.745352 46 H 5.631214 6.950417 2.986331 9.629681 6.655982 47 H 6.631674 7.912921 3.468295 10.537644 7.735493 48 H 6.078910 6.931769 4.176431 11.319062 6.977638 11 12 13 14 15 11 C 0.000000 12 C 2.521872 0.000000 13 C 3.376533 1.552397 0.000000 14 C 4.787700 2.542296 1.564006 0.000000 15 C 5.880978 3.914509 2.559521 1.532902 0.000000 16 C 5.443590 2.965457 2.519293 1.503169 2.479273 17 C 7.205468 4.782402 4.812479 3.912269 4.669820 18 C 6.664828 4.379526 4.265428 3.667798 4.343453 19 C 10.365985 8.961035 8.922408 8.914774 9.256523 20 C 7.379213 5.359551 5.278037 4.930212 5.474253 21 C 8.372964 6.405208 6.524664 6.142688 6.763628 22 C 9.251416 7.484148 7.590648 7.340287 7.878855 23 C 9.248101 7.672093 7.623010 7.538120 7.927629 24 C 8.357961 6.825594 6.590672 6.593845 6.867441 25 C 7.380978 5.626820 5.335137 5.232165 5.557865 26 C 3.298506 2.514215 1.523577 2.534634 2.995324 27 C 3.715529 3.581481 2.532379 3.619857 3.661982 28 C 4.379183 4.721707 3.806811 4.767104 4.655389 29 C 4.687709 5.080769 4.350507 5.121814 5.094897 30 C 4.358260 4.392346 3.848281 4.420286 4.636205 31 C 3.667636 3.108357 2.562043 3.123455 3.614981 32 H 3.129842 4.455190 5.212034 6.625422 7.624776 33 H 1.081178 2.857386 3.579644 4.861531 5.901348 34 H 4.378953 2.657123 1.921961 2.475972 3.068858 35 H 4.904647 2.737498 2.167647 1.093602 2.154212 36 H 8.124723 5.740399 5.871778 4.948578 5.669381 37 H 8.619740 6.560855 6.817941 6.309397 7.041049 38 H 10.091722 8.347286 8.553604 8.271853 8.857512 39 H 8.603980 7.281098 6.931207 7.069756 7.210104 40 H 6.826479 5.136063 4.615949 4.606998 4.786430 41 H 4.003439 3.821819 2.723782 3.860111 3.813774 42 H 5.520007 6.128684 5.434352 6.172795 6.059303 43 H 5.007391 5.073219 4.697539 5.095315 5.349517 44 H 2.723473 1.091316 2.188170 2.813056 4.223484 45 H 3.300829 1.091452 2.176489 2.731044 4.174186 46 H 6.060759 4.218441 2.781334 2.167862 1.092443 47 H 6.834319 4.708121 3.511274 2.170683 1.092973 48 H 5.862035 4.237242 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735481 6.607681 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719646 3.026244 2.501491 3.716134 1.402242 22 C 5.975445 4.403588 3.772379 2.451178 2.423296 23 C 6.322856 5.203691 4.267626 1.428957 2.798838 24 C 5.540657 4.941975 3.762320 2.451604 2.423591 25 C 4.157489 3.762157 2.485095 3.717191 1.401621 26 C 3.860760 6.240900 5.750921 10.286363 6.758527 27 C 4.869055 7.231765 6.548127 10.520067 7.364666 28 C 6.123419 8.524276 7.900749 11.855016 8.744368 29 C 6.573607 8.983662 8.547365 12.904730 9.541986 30 C 5.868580 8.213064 7.959341 12.724442 9.089803 31 C 4.527047 6.851260 6.606910 11.483765 7.761481 32 H 6.758526 7.930707 7.043810 8.882572 7.136747 33 H 5.722539 7.619977 7.213245 11.281424 8.075561 34 H 2.430955 4.179086 3.163856 7.097582 3.775254 35 H 2.118737 4.261010 4.330079 9.797716 5.699552 36 H 3.489918 1.080586 2.214891 6.603708 2.938925 37 H 4.826189 2.738205 2.728272 4.581821 2.162382 38 H 6.863470 5.067058 4.646696 2.673227 3.406842 39 H 6.182875 5.881436 4.632027 2.674419 3.407154 40 H 3.778452 4.032858 2.685236 4.591847 2.151397 41 H 4.886259 7.128786 6.269237 9.755595 6.899043 42 H 7.638086 10.050613 9.624047 13.922547 10.612538 43 H 6.513910 8.773878 8.661449 13.618663 9.866638 44 H 3.379846 5.136010 5.003906 9.876010 6.124087 45 H 2.551912 3.918844 3.530735 8.121787 4.475409 46 H 2.763978 4.793450 4.183912 8.566035 5.079265 47 H 2.689683 4.480800 4.392780 9.428150 5.578140 48 H 3.434282 5.703981 5.399761 10.234437 6.521946 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426822 1.400862 0.000000 25 C 2.414528 2.788912 2.410298 1.385655 0.000000 26 C 8.032252 9.073200 9.026368 7.917266 6.706578 27 C 8.697556 9.605102 9.358692 8.136137 7.051323 28 C 10.080350 10.988213 10.717687 9.473449 8.413015 29 C 10.841527 11.849044 11.704906 10.515433 9.373682 30 C 10.323884 11.431273 11.449934 10.355106 9.124458 31 C 8.970086 10.101229 10.181091 9.138483 7.876132 32 H 7.917236 8.365087 8.089096 7.319491 6.812147 33 H 9.096740 10.059813 10.113531 9.206207 8.149340 34 H 5.106746 6.000213 5.844638 4.726412 3.533583 35 H 6.800755 8.070078 8.397958 7.541052 6.166344 36 H 2.928517 4.248983 5.272022 5.286250 4.290063 37 H 1.085087 2.132821 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158354 3.409019 3.873519 39 H 3.873716 3.409325 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394009 2.142933 1.084233 41 H 8.249604 9.042501 8.664806 7.390214 6.406709 42 H 11.918939 12.915465 12.742524 11.532533 10.412692 43 H 11.054219 12.213816 12.315567 11.266709 10.003445 44 H 7.090874 8.248166 8.557978 7.779325 6.543232 45 H 5.418976 6.518626 6.814168 6.092891 4.902402 46 H 6.434514 7.421071 7.300051 6.144437 4.914847 47 H 6.773544 7.929195 8.084590 7.121578 5.810540 48 H 7.826553 8.928636 8.928147 7.816271 6.534869 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395956 2.380279 2.723385 2.395500 1.384939 32 H 5.626321 5.611819 6.434446 7.199663 7.211729 33 H 3.139081 3.651108 4.059728 4.058430 3.592999 34 H 3.193685 3.609095 4.993777 5.875525 5.632160 35 H 2.761126 4.038796 4.995882 5.052049 4.099011 36 H 7.294960 8.307920 9.595261 10.023949 9.208585 37 H 8.336538 9.142951 10.512591 11.160007 10.517945 38 H 10.052533 10.629928 12.015187 12.846581 12.382714 39 H 8.139594 8.173563 9.456776 10.591361 10.572976 40 H 5.885282 6.113557 7.452921 8.462777 8.305577 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910986 3.405548 2.147896 1.084142 2.164335 43 H 3.411440 3.870182 3.380227 2.164331 1.084429 44 H 2.738363 3.986808 4.924686 4.980569 4.046574 45 H 3.459715 4.486825 5.711446 6.134234 5.429871 46 H 3.321291 3.651943 4.734077 5.439956 5.222887 47 H 4.004645 4.723693 5.636627 5.958194 5.404402 48 H 2.663038 3.187345 3.924796 4.234171 3.847350 31 32 33 34 35 31 C 0.000000 32 H 6.474748 0.000000 33 H 3.096633 4.161173 0.000000 34 H 4.431781 5.006259 4.955044 0.000000 35 H 2.827930 7.117712 4.774114 3.479571 0.000000 36 H 7.848881 8.734540 8.544535 5.221371 5.204331 37 H 9.140947 8.379652 9.278472 5.636665 6.814509 38 H 11.036718 9.124266 10.903856 7.024775 8.939325 39 H 9.433587 7.367234 9.477072 5.013438 8.079077 40 H 7.116483 6.442452 7.555937 2.745151 5.623862 41 H 3.368759 5.269177 4.209885 3.169419 4.519593 42 H 3.389588 7.981386 4.825445 6.929590 6.059130 43 H 2.135596 8.002043 4.102808 6.553201 4.570975 44 H 2.802976 5.152988 2.684247 3.639719 2.561264 45 H 4.102920 4.594120 3.789916 2.552695 3.023436 46 H 4.246933 7.399136 6.235495 2.645291 3.062039 47 H 4.425973 8.583117 6.822661 3.878723 2.513590 48 H 3.064512 7.871967 5.722024 3.742020 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306234 0.000000 38 H 4.708674 2.457353 0.000000 39 H 6.300851 4.958543 4.304358 0.000000 40 H 4.762385 4.299319 4.957738 2.473261 0.000000 41 H 8.205806 8.805911 10.089074 7.325656 5.423835 42 H 11.086977 12.243187 13.918271 11.567058 9.481675 43 H 9.720083 11.164962 13.133961 11.536913 9.226423 44 H 6.026945 7.105327 9.057740 8.292719 6.097786 45 H 4.824252 5.524338 7.339435 6.662762 4.587148 46 H 5.804904 6.869974 8.446131 6.371975 4.036497 47 H 5.371494 6.958559 8.857935 7.541260 5.154890 48 H 6.700661 8.106386 9.918049 8.081848 5.697029 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953017 2.522812 0.000000 44 H 4.472759 5.980395 4.525142 0.000000 45 H 4.562843 7.193157 6.080592 1.772827 0.000000 46 H 3.490848 6.395496 6.058334 4.762408 4.401567 47 H 4.892007 6.872570 5.984578 4.908077 4.821359 48 H 3.550085 5.131423 4.545187 4.413759 4.734834 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305668 0.0724291 0.0656209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9870876354 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= -0.000017 -0.000006 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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1885. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 1363 733. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1885. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3145 1517. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 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 -0.000000171 0.000000063 0.000000042 2 9 0.000000236 0.000000682 0.000000404 3 9 0.000000122 0.000000867 0.000000156 4 8 0.000000104 0.000000084 -0.000000218 5 7 0.000000262 -0.000000025 0.000000395 6 7 0.000000201 -0.000000224 0.000000610 7 7 0.000000290 0.000000020 0.000000768 8 7 -0.000000078 -0.000000102 -0.000000071 9 7 -0.000000394 -0.000001530 -0.000000747 10 6 0.000000255 -0.000000356 0.000000500 11 6 0.000000293 0.000000140 0.000000843 12 6 0.000000289 0.000000031 0.000000304 13 6 0.000000091 0.000000407 0.000000155 14 6 0.000000173 0.000000348 -0.000000150 15 6 -0.000000168 0.000000455 -0.000000258 16 6 -0.000000060 -0.000000071 -0.000000204 17 6 0.000000029 -0.000000215 -0.000000406 18 6 -0.000000308 -0.000000485 -0.000000020 19 6 -0.000000455 -0.000001250 -0.000000772 20 6 -0.000000214 -0.000000508 -0.000000410 21 6 -0.000000254 -0.000000821 -0.000000583 22 6 -0.000000197 -0.000001036 -0.000000563 23 6 -0.000000274 -0.000001100 -0.000000487 24 6 -0.000000395 -0.000000825 -0.000000602 25 6 -0.000000256 -0.000000550 -0.000000408 26 6 0.000000136 0.000000530 0.000000154 27 6 0.000000173 0.000000546 0.000000104 28 6 0.000000073 0.000000808 0.000000266 29 6 0.000000261 0.000001023 0.000000339 30 6 0.000000251 0.000000954 0.000000433 31 6 0.000000059 0.000000785 0.000000301 32 1 0.000000288 -0.000000424 0.000000651 33 1 0.000000379 0.000000334 0.000000762 34 1 -0.000000182 -0.000000029 0.000000121 35 1 0.000000046 0.000000557 0.000000054 36 1 -0.000000069 -0.000000355 -0.000000362 37 1 -0.000000153 -0.000000804 -0.000000328 38 1 -0.000000278 -0.000001222 -0.000000504 39 1 -0.000000332 -0.000000856 -0.000000632 40 1 -0.000000240 -0.000000457 -0.000000451 41 1 0.000000014 0.000000456 0.000000045 42 1 0.000000255 0.000001184 0.000000442 43 1 0.000000281 0.000001112 0.000000545 44 1 0.000000211 0.000000222 0.000000417 45 1 0.000000095 -0.000000065 0.000000361 46 1 -0.000000136 0.000000431 -0.000000377 47 1 -0.000000182 0.000000545 -0.000000397 48 1 -0.000000068 0.000000730 -0.000000221 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001530 RMS 0.000000483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000239 RMS 0.000000060 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= 1.64D-11 DEPred=-1.03D-11 R=-1.59D+00 Trust test=-1.59D+00 RLast= 6.03D-05 DXMaxT set to 5.30D-02 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 -1 1 -1 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00203 0.00295 0.00327 0.00402 0.00747 Eigenvalues --- 0.00952 0.00986 0.01292 0.01366 0.01632 Eigenvalues --- 0.01802 0.01889 0.02044 0.02076 0.02078 Eigenvalues --- 0.02139 0.02147 0.02169 0.02184 0.02187 Eigenvalues --- 0.02194 0.02210 0.02219 0.02221 0.02237 Eigenvalues --- 0.02243 0.02263 0.02266 0.02298 0.02421 Eigenvalues --- 0.02440 0.02500 0.03167 0.04517 0.04711 Eigenvalues --- 0.04874 0.05024 0.05409 0.05534 0.05592 Eigenvalues --- 0.05615 0.05895 0.06211 0.06626 0.07069 Eigenvalues --- 0.07375 0.08466 0.08648 0.09712 0.12677 Eigenvalues --- 0.15078 0.15350 0.15703 0.15870 0.15949 Eigenvalues --- 0.15997 0.16000 0.16002 0.16004 0.16011 Eigenvalues --- 0.16015 0.16040 0.16123 0.16755 0.18097 Eigenvalues --- 0.19031 0.19338 0.20457 0.21822 0.22126 Eigenvalues --- 0.22289 0.22929 0.23168 0.23373 0.23856 Eigenvalues --- 0.24225 0.24512 0.24635 0.24941 0.24991 Eigenvalues --- 0.25014 0.25116 0.25697 0.25799 0.26656 Eigenvalues --- 0.27467 0.27822 0.29452 0.29774 0.30811 Eigenvalues --- 0.32138 0.33500 0.34429 0.34467 0.34541 Eigenvalues --- 0.34578 0.34674 0.34760 0.34801 0.35332 Eigenvalues --- 0.35419 0.35455 0.35462 0.35490 0.35498 Eigenvalues --- 0.35659 0.35845 0.35973 0.36474 0.36624 Eigenvalues --- 0.39831 0.40403 0.41057 0.41787 0.42416 Eigenvalues --- 0.42979 0.43841 0.45486 0.45848 0.46728 Eigenvalues --- 0.46898 0.46924 0.47190 0.47579 0.47657 Eigenvalues --- 0.48049 0.48226 0.49456 0.51731 0.52489 Eigenvalues --- 0.52684 0.54234 0.54413 0.56501 0.59592 Eigenvalues --- 0.63479 0.67984 1.26552 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-6.25429720D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.02503783D-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 3.27903 0.00000 0.00000 0.00000 0.00000 3.27903 R2 3.23777 -0.00000 0.00000 0.00000 0.00000 3.23777 R3 2.55707 -0.00000 0.00000 0.00000 0.00000 2.55707 R4 2.53667 0.00000 0.00000 0.00000 0.00000 2.53667 R5 2.64916 -0.00000 0.00000 -0.00000 -0.00000 2.64916 R6 1.84578 0.00000 0.00000 0.00000 0.00000 1.84578 R7 2.54818 0.00000 0.00000 0.00000 0.00000 2.54818 R8 2.54156 -0.00000 0.00000 0.00000 0.00000 2.54156 R9 2.72919 -0.00000 0.00000 -0.00000 -0.00000 2.72919 R10 2.49586 0.00000 0.00000 -0.00000 -0.00000 2.49586 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49618 -0.00000 0.00000 -0.00000 -0.00000 2.49618 R13 2.46433 0.00000 0.00000 0.00000 0.00000 2.46433 R14 2.60306 0.00000 0.00000 -0.00000 -0.00000 2.60306 R15 2.19649 0.00000 0.00000 0.00000 0.00000 2.19649 R16 2.04433 0.00000 0.00000 0.00000 0.00000 2.04433 R17 2.04313 -0.00000 0.00000 0.00000 0.00000 2.04313 R18 2.93361 -0.00000 0.00000 -0.00000 -0.00000 2.93360 R19 2.06229 0.00000 0.00000 0.00000 0.00000 2.06229 R20 2.06255 0.00000 0.00000 0.00000 0.00000 2.06255 R21 2.95554 0.00000 0.00000 0.00000 0.00000 2.95554 R22 2.87914 0.00000 0.00000 0.00000 0.00000 2.87914 R23 2.89676 0.00000 0.00000 0.00000 0.00000 2.89676 R24 2.84058 0.00000 0.00000 0.00000 0.00000 2.84058 R25 2.06661 0.00000 0.00000 0.00000 0.00000 2.06661 R26 2.06442 0.00000 0.00000 -0.00000 -0.00000 2.06442 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59095 -0.00000 0.00000 -0.00000 -0.00000 2.59094 R30 2.04201 -0.00000 0.00000 -0.00000 -0.00000 2.04201 R31 2.77577 -0.00000 0.00000 -0.00000 -0.00000 2.77577 R32 2.70034 -0.00000 0.00000 -0.00000 -0.00000 2.70034 R33 2.64985 -0.00000 0.00000 -0.00000 -0.00000 2.64985 R34 2.64868 -0.00000 0.00000 -0.00000 -0.00000 2.64868 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05052 -0.00000 0.00000 0.00000 0.00000 2.05052 R37 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64725 -0.00000 0.00000 0.00000 0.00000 2.64725 R40 2.61851 -0.00000 0.00000 -0.00000 -0.00000 2.61851 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 2.63625 0.00000 0.00000 0.00000 0.00000 2.63625 R44 2.63798 0.00000 0.00000 0.00000 0.00000 2.63798 R45 2.61936 -0.00000 0.00000 -0.00000 -0.00000 2.61936 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61876 -0.00000 0.00000 -0.00000 -0.00000 2.61876 R48 2.62818 0.00000 0.00000 -0.00000 -0.00000 2.62818 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61715 -0.00000 0.00000 -0.00000 -0.00000 2.61715 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56465 -0.00000 0.00000 -0.00000 -0.00000 1.56465 A2 1.85758 -0.00000 0.00000 -0.00000 -0.00000 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3.13842 -0.00000 0.00000 -0.00000 -0.00000 3.13842 D122 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D123 -0.00389 -0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14058 0.00000 0.00000 0.00000 0.00000 3.14058 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=-1.767905D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963922 7.975245 6.692538 2 9 0 -2.001263 10.812185 2.800645 3 9 0 2.380802 9.369830 -0.041605 4 8 0 1.081699 8.427954 4.472777 5 7 0 1.113051 11.199955 5.092891 6 7 0 2.115473 10.928005 5.952820 7 7 0 2.702464 12.609318 4.559583 8 7 0 -0.488439 7.381177 6.490043 9 7 0 3.763511 4.213849 11.973991 10 6 0 3.041940 11.797888 5.593173 11 6 0 1.480402 12.199232 4.271093 12 6 0 -0.110833 10.433492 5.113689 13 6 0 -0.055744 9.193705 4.181043 14 6 0 -1.351866 8.340584 4.376917 15 6 0 -1.362338 7.116066 3.454836 16 6 0 -1.474210 7.892833 5.806626 17 6 0 -2.183554 7.277750 8.049045 18 6 0 -0.863937 7.032997 7.768803 19 6 0 2.979733 4.694519 11.262892 20 6 0 0.123599 6.439553 8.679947 21 6 0 -0.114751 6.363696 10.059700 22 6 0 0.815713 5.790205 10.909675 23 6 0 2.015248 5.284734 10.389202 24 6 0 2.268851 5.362376 9.013676 25 6 0 1.328741 5.935212 8.172194 26 6 0 0.065418 9.648016 2.731833 27 6 0 1.181934 9.294136 1.974006 28 6 0 1.294475 9.726233 0.661791 29 6 0 0.328224 10.510810 0.052518 30 6 0 -0.790360 10.871021 0.796340 31 6 0 -0.900854 10.438653 2.107409 32 1 0 3.995465 11.851819 6.101304 33 1 0 0.834157 12.593251 3.499042 34 1 0 0.907120 7.988417 5.327386 35 1 0 -2.211773 8.973370 4.140046 36 1 0 -2.733595 7.070163 8.955703 37 1 0 -1.028434 6.771543 10.479530 38 1 0 0.624318 5.738354 11.976032 39 1 0 3.197513 4.971525 8.611788 40 1 0 1.519867 5.989406 7.106316 41 1 0 1.956962 8.682340 2.418513 42 1 0 0.450742 10.829939 -0.976320 43 1 0 -1.578964 11.482781 0.372263 44 1 0 -0.940231 11.085485 4.834447 45 1 0 -0.254947 10.108830 6.145723 46 1 0 -0.479308 6.499197 3.636941 47 1 0 -2.254887 6.511456 3.634819 48 1 0 -1.362576 7.423903 2.406341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911393 0.000000 3 F 8.709744 5.418604 0.000000 4 O 4.636738 4.240901 4.791080 0.000000 5 N 5.438688 3.886349 5.596392 2.840688 0.000000 6 N 5.921675 5.186245 6.199309 3.083743 1.348438 7 N 7.624439 5.333723 5.636371 4.485333 2.190196 8 N 2.553808 5.260429 7.406059 2.762325 4.370339 9 N 9.343458 12.685462 13.148026 9.012159 10.157763 10 C 7.203582 5.848394 6.171166 4.056388 2.080486 11 C 6.592229 4.025929 5.235991 3.797654 1.344936 12 C 4.083609 3.011197 5.823803 2.419728 1.444226 13 C 4.031099 2.882711 4.878374 1.401877 2.494511 14 C 2.845049 3.002526 5.874989 2.437019 3.842451 15 C 3.712947 3.807557 5.596039 2.954755 5.048655 16 C 1.735187 4.223307 7.158522 2.932265 4.259154 17 C 1.713355 6.330179 9.522015 4.977403 5.915246 18 C 2.540889 6.344948 8.774485 4.073719 5.332215 19 C 8.184029 11.569174 12.247812 7.977890 9.158281 20 C 3.980067 7.628968 9.473487 4.750997 6.042136 21 C 4.696024 8.720198 10.830558 6.075060 7.040318 22 C 6.069950 9.945452 11.627285 6.961475 7.949137 23 C 6.759905 10.211331 11.208183 6.764276 7.990913 24 C 6.292590 9.302475 9.903046 5.605966 7.126412 25 C 4.977758 7.982941 8.964928 4.467715 6.102962 26 C 5.259492 2.373014 3.623582 2.356325 3.013410 27 C 6.418111 3.622230 2.346423 2.646541 3.655727 28 C 7.587478 4.076257 1.342347 4.031677 4.673267 29 C 7.833082 3.615181 2.350270 4.944158 5.147449 30 C 6.919180 2.342432 3.607214 4.794724 4.710788 31 C 5.598932 1.353145 4.065700 3.683530 3.680828 32 H 7.988145 6.923578 6.819291 4.781734 3.122521 33 H 6.778628 3.420461 5.031773 4.284756 2.135278 34 H 4.104727 4.776692 5.736384 0.976743 3.226665 35 H 2.842041 2.284634 6.223756 3.354869 4.113398 36 H 2.448294 7.240427 10.601749 6.041249 6.839092 37 H 4.419991 8.731464 11.360821 6.578559 7.294701 38 H 6.767160 10.808569 12.676611 7.983857 8.800316 39 H 7.118226 9.742175 9.741320 5.792666 7.451239 40 H 4.921294 7.361818 7.953695 3.615804 5.600821 41 H 6.556095 4.511077 2.589298 2.247399 3.768670 42 H 8.866826 4.503122 2.594367 5.988347 6.116444 43 H 7.359810 2.554423 4.507282 5.764140 5.441624 44 H 4.149870 2.310158 6.143990 3.358791 2.072646 45 H 3.491381 3.838473 6.765820 2.722263 2.042162 46 H 4.205793 4.649474 5.472884 2.618295 5.172283 47 H 3.463388 4.388217 6.570846 3.938013 5.954074 48 H 4.608663 3.470426 4.877699 3.354514 5.254031 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432715 6.421993 0.000000 9 N 9.167903 11.250918 7.627892 0.000000 10 C 1.320751 1.357191 5.724971 9.937463 0.000000 11 C 2.201712 1.320921 5.658067 11.327558 2.085035 12 C 2.430046 3.599429 3.369505 10.037841 3.468639 13 C 3.295629 4.406519 2.967148 10.005784 4.286201 14 C 4.604417 5.890080 2.476140 10.045525 5.721692 15 C 5.732886 6.922348 3.169616 10.357278 6.774187 16 C 4.703134 6.422224 1.304069 8.888479 5.974164 17 C 6.016657 8.029641 2.305341 7.756305 7.332718 18 C 5.229318 7.356198 1.377481 6.858898 6.534020 19 C 8.234086 10.375706 6.482780 1.162331 9.088864 20 C 5.617027 7.854549 2.461083 5.390125 6.837883 21 C 6.532479 8.786112 3.730598 4.829831 7.710058 22 C 7.256500 9.507040 4.874952 3.508159 8.325476 23 C 7.179000 9.386492 5.085957 2.591288 8.153353 24 C 6.353628 8.517342 4.248168 3.509500 7.328937 25 C 5.520196 7.712442 2.867507 4.831651 6.630036 26 C 4.026891 4.366233 4.423738 11.341233 4.654986 27 C 4.401362 4.470756 5.181134 11.509716 4.777737 28 C 5.487557 5.048504 6.530436 12.823744 5.627070 29 C 6.179148 5.509482 7.204392 13.913103 6.302355 30 C 5.919155 5.420655 6.684940 13.783888 6.209284 31 C 4.911708 4.869173 5.359638 12.563994 5.435411 32 H 2.099964 2.150013 6.343750 9.637471 1.081812 33 H 3.230455 2.148390 6.153134 12.272744 3.145201 34 H 3.239207 5.016523 1.915228 8.159883 4.374948 35 H 5.082500 6.127467 3.320759 10.942018 6.139298 36 H 6.885762 8.919577 3.349169 7.712391 8.186257 37 H 6.903002 9.112902 4.071763 5.633645 8.106083 38 H 8.089197 10.321460 5.833796 3.489793 9.127089 39 H 6.612154 8.660330 4.888197 3.492683 7.465620 40 H 5.106375 7.190801 2.519943 5.646308 6.192316 41 H 4.190401 4.534436 4.924467 10.702252 4.578458 42 H 7.126986 6.235597 8.277838 14.915014 7.128076 43 H 6.715598 6.093715 7.445780 14.696242 6.979251 44 H 3.257742 3.958137 4.082525 10.968941 4.115929 45 H 2.515383 4.185040 2.759197 9.212357 3.745356 46 H 5.631209 6.950432 2.986329 9.629680 6.655986 47 H 6.631673 7.912929 3.468293 10.537642 7.735495 48 H 6.078904 6.931777 4.176430 11.319062 6.977636 11 12 13 14 15 11 C 0.000000 12 C 2.521871 0.000000 13 C 3.376543 1.552397 0.000000 14 C 4.787703 2.542294 1.564006 0.000000 15 C 5.880988 3.914509 2.559522 1.532902 0.000000 16 C 5.443589 2.965453 2.519293 1.503169 2.479274 17 C 7.205448 4.782384 4.812474 3.912269 4.669829 18 C 6.664824 4.379516 4.265425 3.667799 4.343456 19 C 10.366000 8.961033 8.922409 8.914774 9.256523 20 C 7.379215 5.359543 5.278036 4.930212 5.474255 21 C 8.372930 6.405175 6.524648 6.142683 6.763635 22 C 9.251390 7.484121 7.590635 7.340284 7.878861 23 C 9.248113 7.672090 7.623011 7.538120 7.927629 24 C 8.358010 6.825614 6.590688 6.593849 6.867435 25 C 7.381026 5.626842 5.335154 5.232170 5.557859 26 C 3.298515 2.514215 1.523577 2.534635 2.995329 27 C 3.715546 3.581479 2.532380 3.619860 3.661990 28 C 4.379196 4.721706 3.806811 4.767106 4.655398 29 C 4.687714 5.080768 4.350507 5.121816 5.094904 30 C 4.358258 4.392345 3.848281 4.420287 4.636211 31 C 3.667635 3.108356 2.562043 3.123455 3.614984 32 H 3.129842 4.455190 5.212031 6.625423 7.624776 33 H 1.081178 2.857384 3.579659 4.861536 5.901364 34 H 4.378969 2.657121 1.921960 2.475971 3.068857 35 H 4.904642 2.737496 2.167646 1.093602 2.154213 36 H 8.124696 5.740378 5.871772 4.948579 5.669391 37 H 8.619672 6.560801 6.817913 6.309388 7.041059 38 H 10.091675 8.347246 8.553583 8.271847 8.857521 39 H 8.604060 7.281136 6.931233 7.069763 7.210094 40 H 6.826565 5.136112 4.615984 4.607007 4.786416 41 H 4.003460 3.821817 2.723783 3.860115 3.813782 42 H 5.520010 6.128683 5.434352 6.172798 6.059311 43 H 5.007385 5.073218 4.697539 5.095315 5.349522 44 H 2.723465 1.091316 2.188169 2.813051 4.223480 45 H 3.300826 1.091453 2.176489 2.731044 4.174186 46 H 6.060776 4.218440 2.781335 2.167862 1.092443 47 H 6.834327 4.708120 3.511275 2.170683 1.092973 48 H 5.862047 4.237243 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735481 6.607679 5.696572 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719643 3.026247 2.501490 3.716134 1.402241 22 C 5.975442 4.403589 3.772378 2.451177 2.423296 23 C 6.322856 5.203690 4.267625 1.428957 2.798838 24 C 5.540658 4.941972 3.762319 2.451604 2.423591 25 C 4.157491 3.762153 2.485095 3.717190 1.401621 26 C 3.860761 6.240896 5.750920 10.286366 6.758527 27 C 4.869058 7.231765 6.548130 10.520074 7.364670 28 C 6.123422 8.524276 7.900752 11.855024 8.744373 29 C 6.573608 8.983660 8.547366 12.904736 9.541988 30 C 5.868579 8.213058 7.959339 12.724445 9.089802 31 C 4.527045 6.851253 6.606908 11.483767 7.761479 32 H 6.758532 7.930705 7.043819 8.882604 7.136762 33 H 5.722537 7.619951 7.213237 11.281437 8.075560 34 H 2.430955 4.179084 3.163856 7.097585 3.775255 35 H 2.118737 4.261009 4.330079 9.797716 5.699552 36 H 3.489918 1.080586 2.214890 6.603704 2.938923 37 H 4.826183 2.738211 2.728270 4.581821 2.162382 38 H 6.863467 5.067061 4.646696 2.673227 3.406842 39 H 6.182878 5.881431 4.632026 2.674418 3.407154 40 H 3.778456 4.032852 2.685236 4.591847 2.151397 41 H 4.886264 7.128790 6.269243 9.755605 6.899049 42 H 7.638088 10.050611 9.624049 13.922553 10.612540 43 H 6.513908 8.773871 8.661446 13.618665 9.866635 44 H 3.379836 5.135985 5.003890 9.876005 6.124075 45 H 2.551908 3.918823 3.530723 8.121782 4.475398 46 H 2.763979 4.793460 4.183917 8.566035 5.079268 47 H 2.689684 4.480813 4.392786 9.428149 5.578144 48 H 3.434283 5.703988 5.399764 10.234436 6.521948 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788973 2.426822 1.400862 0.000000 25 C 2.414528 2.788912 2.410298 1.385655 0.000000 26 C 8.032238 9.073189 9.026370 7.917283 6.706596 27 C 8.697546 9.605095 9.358699 8.136158 7.051345 28 C 10.080340 10.988206 10.717694 9.473470 8.413036 29 C 10.841515 11.849034 11.704911 10.515452 9.373701 30 C 10.323869 11.431261 11.449936 10.355122 9.124475 31 C 8.970070 10.101216 10.181091 9.138497 7.876147 32 H 7.917213 8.365072 8.089124 7.319561 6.812213 33 H 9.096703 10.059784 10.113540 9.206252 8.149383 34 H 5.106734 6.000204 5.844641 4.726429 3.533603 35 H 6.800750 8.070074 8.397957 7.541057 6.166349 36 H 2.928523 4.248986 5.272019 5.286243 4.290055 37 H 1.085087 2.132822 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158354 3.409019 3.873519 39 H 3.873717 3.409325 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394010 2.142933 1.084233 41 H 8.249596 9.042496 8.664814 7.390237 6.406733 42 H 11.918928 12.915457 12.742530 11.532553 10.412711 43 H 11.054202 12.213802 12.315568 11.266723 10.003460 44 H 7.090837 8.248135 8.557971 7.779340 6.543249 45 H 5.418938 6.518595 6.814162 6.092908 4.902422 46 H 6.434523 7.421079 7.300052 6.144429 4.914839 47 H 6.773559 7.929207 8.084590 7.121565 5.810527 48 H 7.826558 8.928640 8.928147 7.816267 6.534865 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395957 2.380279 2.723385 2.395500 1.384939 32 H 5.626309 5.611799 6.434420 7.199637 7.211708 33 H 3.139104 3.651143 4.059763 4.058455 3.593011 34 H 3.193686 3.609098 4.993779 5.875527 5.632160 35 H 2.761125 4.038796 4.995882 5.052048 4.099008 36 H 7.294955 8.307920 9.595262 10.023946 9.208578 37 H 8.336511 9.142929 10.512569 11.159982 10.517917 38 H 10.052514 10.629913 12.015172 12.846563 12.382694 39 H 8.139623 8.173596 9.456811 10.591393 10.573004 40 H 5.885317 6.113596 7.452959 8.462811 8.305608 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411440 3.870182 3.380227 2.164331 1.084429 44 H 2.738363 3.986808 4.924686 4.980569 4.046574 45 H 3.459715 4.486823 5.711445 6.134234 5.429872 46 H 3.321296 3.651953 4.734088 5.439966 5.222893 47 H 4.004649 4.723701 5.636636 5.958202 5.404407 48 H 2.663042 3.187352 3.924805 4.234179 3.847357 31 32 33 34 35 31 C 0.000000 32 H 6.474734 0.000000 33 H 3.096643 4.161173 0.000000 34 H 4.431781 5.006266 4.955064 0.000000 35 H 2.827928 7.117711 4.774108 3.479570 0.000000 36 H 7.848872 8.734534 8.544501 5.221368 5.204330 37 H 9.140918 8.379597 9.278401 5.636642 6.814498 38 H 11.036697 9.124227 10.903806 7.024760 8.939318 39 H 9.433613 7.367341 9.477148 5.013465 8.079085 40 H 7.116514 6.442556 7.556017 2.745195 5.623872 41 H 3.368759 5.269159 4.209924 3.169423 4.519594 42 H 3.389588 7.981357 4.825468 6.929592 6.059129 43 H 2.135596 8.002022 4.102809 6.553201 4.570972 44 H 2.802976 5.152989 2.684234 3.639715 2.561257 45 H 4.102921 4.594125 3.789909 2.552691 3.023438 46 H 4.246938 7.399137 6.235518 2.645290 3.062039 47 H 4.425976 8.583119 6.822672 3.878722 2.513590 48 H 3.064517 7.871963 5.722044 3.742019 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306251 0.000000 38 H 4.708681 2.457353 0.000000 39 H 6.300841 4.958543 4.304358 0.000000 40 H 4.762374 4.299319 4.957738 2.473262 0.000000 41 H 8.205809 8.805892 10.089062 7.325693 5.423878 42 H 11.086975 12.243163 13.918254 11.567091 9.481709 43 H 9.720074 11.164932 13.133939 11.536939 9.226451 44 H 6.026917 7.105268 9.057696 8.292752 6.097827 45 H 4.824229 5.524278 7.339391 6.662797 4.587195 46 H 5.804915 6.869987 8.446142 6.371962 4.036477 47 H 5.371510 6.958584 8.857953 7.541238 5.154862 48 H 6.700670 8.106393 9.918055 8.081841 5.697020 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953017 2.522813 0.000000 44 H 4.472759 5.980395 4.525142 0.000000 45 H 4.562841 7.193156 6.080593 1.772827 0.000000 46 H 3.490858 6.395506 6.058339 4.762405 4.401565 47 H 4.892015 6.872578 5.984582 4.908071 4.821359 48 H 3.550091 5.131432 4.545194 4.413757 4.734835 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305670 0.0724290 0.0656209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9869154742 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= 0.000027 0.000007 -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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2784. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 1396 186. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2784. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 3103 757. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 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 0.000000008 -0.000000002 -0.000000175 2 9 0.000000201 0.000000701 0.000000380 3 9 0.000000127 0.000000836 0.000000155 4 8 0.000000032 0.000000141 -0.000000091 5 7 0.000000189 -0.000000048 0.000000508 6 7 0.000000184 -0.000000146 0.000000450 7 7 0.000000492 -0.000000085 0.000000850 8 7 -0.000000252 -0.000000076 -0.000000544 9 7 -0.000000492 -0.000001459 -0.000000846 10 6 0.000000323 -0.000000227 0.000000626 11 6 0.000000247 0.000000067 0.000000697 12 6 0.000000134 0.000000139 0.000000358 13 6 -0.000000079 0.000000364 0.000000036 14 6 -0.000000097 0.000000206 -0.000000009 15 6 -0.000000057 0.000000605 -0.000000230 16 6 0.000000113 0.000000187 0.000000043 17 6 -0.000000312 -0.000000245 -0.000000187 18 6 0.000000006 -0.000000207 -0.000000382 19 6 -0.000000329 -0.000001333 -0.000000638 20 6 -0.000000169 -0.000000646 -0.000000421 21 6 -0.000000205 -0.000000808 -0.000000268 22 6 -0.000000222 -0.000001132 -0.000000542 23 6 -0.000000314 -0.000001059 -0.000000608 24 6 -0.000000289 -0.000000793 -0.000000451 25 6 -0.000000233 -0.000000621 -0.000000535 26 6 0.000000152 0.000000497 0.000000261 27 6 0.000000046 0.000000570 0.000000207 28 6 0.000000105 0.000000823 0.000000247 29 6 0.000000242 0.000000997 0.000000367 30 6 0.000000228 0.000000965 0.000000454 31 6 0.000000226 0.000000710 0.000000349 32 1 0.000000273 -0.000000433 0.000000639 33 1 0.000000351 0.000000328 0.000000710 34 1 0.000000044 -0.000000156 0.000000001 35 1 0.000000047 0.000000411 0.000000074 36 1 -0.000000225 -0.000000438 -0.000000212 37 1 -0.000000244 -0.000000828 -0.000000335 38 1 -0.000000311 -0.000001250 -0.000000539 39 1 -0.000000339 -0.000000798 -0.000000651 40 1 -0.000000221 -0.000000358 -0.000000493 41 1 0.000000044 0.000000410 0.000000044 42 1 0.000000242 0.000001185 0.000000429 43 1 0.000000291 0.000001113 0.000000526 44 1 0.000000241 0.000000248 0.000000502 45 1 0.000000186 -0.000000062 0.000000259 46 1 -0.000000175 0.000000416 -0.000000392 47 1 -0.000000144 0.000000571 -0.000000399 48 1 -0.000000063 0.000000716 -0.000000224 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001459 RMS 0.000000482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000316 RMS 0.000000065 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= 2.32D-11 DEPred=-1.77D-11 R=-1.31D+00 Trust test=-1.31D+00 RLast= 8.97D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 -1 1 ITU= -1 1 0 -1 1 0 Eigenvalues --- 0.00200 0.00320 0.00327 0.00411 0.00732 Eigenvalues --- 0.00940 0.00990 0.01263 0.01394 0.01633 Eigenvalues --- 0.01803 0.01886 0.02042 0.02076 0.02078 Eigenvalues --- 0.02139 0.02146 0.02168 0.02184 0.02189 Eigenvalues --- 0.02194 0.02211 0.02219 0.02221 0.02237 Eigenvalues --- 0.02243 0.02263 0.02266 0.02297 0.02415 Eigenvalues --- 0.02440 0.02499 0.03162 0.04511 0.04712 Eigenvalues --- 0.04844 0.05023 0.05386 0.05537 0.05607 Eigenvalues --- 0.05653 0.05848 0.06170 0.06637 0.07111 Eigenvalues --- 0.07355 0.08462 0.08637 0.09722 0.12688 Eigenvalues --- 0.15069 0.15349 0.15660 0.15862 0.15948 Eigenvalues --- 0.15996 0.16000 0.16002 0.16004 0.16010 Eigenvalues --- 0.16015 0.16042 0.16121 0.16756 0.17991 Eigenvalues --- 0.19011 0.19322 0.20532 0.21733 0.22116 Eigenvalues --- 0.22258 0.22924 0.23162 0.23378 0.23868 Eigenvalues --- 0.24245 0.24506 0.24641 0.24932 0.24990 Eigenvalues --- 0.25009 0.25123 0.25686 0.25775 0.26691 Eigenvalues --- 0.27485 0.27847 0.29478 0.29813 0.30788 Eigenvalues --- 0.32167 0.33452 0.34440 0.34462 0.34547 Eigenvalues --- 0.34579 0.34677 0.34773 0.34813 0.35333 Eigenvalues --- 0.35419 0.35455 0.35460 0.35490 0.35498 Eigenvalues --- 0.35659 0.35845 0.35969 0.36478 0.36613 Eigenvalues --- 0.39832 0.40368 0.41062 0.41785 0.42415 Eigenvalues --- 0.42991 0.43855 0.45498 0.45875 0.46717 Eigenvalues --- 0.46903 0.46915 0.47200 0.47561 0.47656 Eigenvalues --- 0.48052 0.48231 0.49326 0.51667 0.52496 Eigenvalues --- 0.52623 0.54192 0.54359 0.56486 0.59598 Eigenvalues --- 0.63704 0.67976 1.26519 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-7.33536884D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.99966728D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003031 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 -0.00000 0.00000 -0.00000 -0.00000 3.27903 R2 3.23777 0.00000 0.00000 -0.00000 -0.00000 3.23777 R3 2.55707 0.00000 0.00000 -0.00000 -0.00000 2.55707 R4 2.53667 0.00000 0.00000 0.00000 0.00000 2.53667 R5 2.64916 0.00000 0.00000 0.00000 0.00000 2.64916 R6 1.84578 0.00000 0.00000 -0.00000 -0.00000 1.84578 R7 2.54818 0.00000 0.00000 -0.00000 -0.00000 2.54818 R8 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R9 2.72919 0.00000 0.00000 0.00000 0.00000 2.72919 R10 2.49586 -0.00000 0.00000 0.00000 0.00000 2.49586 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49618 0.00000 0.00000 0.00000 0.00000 2.49618 R13 2.46433 -0.00000 0.00000 -0.00000 -0.00000 2.46433 R14 2.60306 0.00000 0.00000 -0.00000 -0.00000 2.60306 R15 2.19649 -0.00000 0.00000 0.00000 0.00000 2.19649 R16 2.04433 -0.00000 0.00000 -0.00000 -0.00000 2.04433 R17 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R18 2.93360 0.00000 0.00000 0.00000 0.00000 2.93361 R19 2.06229 -0.00000 0.00000 -0.00000 -0.00000 2.06229 R20 2.06255 -0.00000 0.00000 -0.00000 -0.00000 2.06255 R21 2.95554 0.00000 0.00000 -0.00000 -0.00000 2.95554 R22 2.87914 -0.00000 0.00000 -0.00000 -0.00000 2.87914 R23 2.89676 -0.00000 0.00000 -0.00000 -0.00000 2.89676 R24 2.84058 -0.00000 0.00000 -0.00000 -0.00000 2.84058 R25 2.06661 -0.00000 0.00000 -0.00000 -0.00000 2.06661 R26 2.06442 -0.00000 0.00000 0.00000 0.00000 2.06442 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06500 0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59094 0.00000 0.00000 0.00000 0.00000 2.59095 R30 2.04201 0.00000 0.00000 0.00000 0.00000 2.04201 R31 2.77577 0.00000 0.00000 0.00000 0.00000 2.77577 R32 2.70034 -0.00000 0.00000 -0.00000 -0.00000 2.70034 R33 2.64985 0.00000 0.00000 0.00000 0.00000 2.64985 R34 2.64868 0.00000 0.00000 -0.00000 -0.00000 2.64868 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05052 0.00000 0.00000 -0.00000 -0.00000 2.05052 R37 2.64918 -0.00000 0.00000 0.00000 0.00000 2.64918 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64725 -0.00000 0.00000 -0.00000 -0.00000 2.64725 R40 2.61851 0.00000 0.00000 0.00000 0.00000 2.61851 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 2.63625 -0.00000 0.00000 -0.00000 -0.00000 2.63625 R44 2.63798 -0.00000 0.00000 -0.00000 -0.00000 2.63798 R45 2.61936 -0.00000 0.00000 -0.00000 -0.00000 2.61936 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61876 -0.00000 0.00000 0.00000 0.00000 2.61876 R48 2.62818 0.00000 0.00000 -0.00000 -0.00000 2.62818 R49 2.04873 -0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61715 -0.00000 0.00000 0.00000 0.00000 2.61715 R51 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56465 0.00000 0.00000 0.00000 0.00000 1.56465 A2 1.85758 0.00000 0.00000 0.00000 0.00000 1.85758 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.11036 -0.00000 0.00000 -0.00000 -0.00000 2.11036 A5 2.25826 0.00000 0.00000 0.00000 0.00000 2.25826 A6 1.78747 0.00000 0.00000 0.00000 0.00000 1.78747 A7 1.78454 0.00000 0.00000 0.00000 0.00000 1.78454 A8 1.96018 -0.00000 0.00000 0.00000 0.00000 1.96018 A9 2.01053 -0.00000 0.00000 -0.00000 -0.00000 2.01053 A10 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A11 2.15121 0.00000 0.00000 0.00000 0.00000 2.15121 A12 1.92827 -0.00000 0.00000 -0.00000 -0.00000 1.92827 A13 2.14580 0.00000 0.00000 0.00000 0.00000 2.14580 A14 2.20906 0.00000 0.00000 0.00000 0.00000 2.20906 A15 1.96613 -0.00000 0.00000 -0.00000 -0.00000 1.96613 A16 1.90001 0.00000 0.00000 0.00000 0.00000 1.90001 A17 1.85811 -0.00000 0.00000 -0.00000 -0.00000 1.85811 A18 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A19 1.91261 0.00000 0.00000 -0.00000 -0.00000 1.91261 A20 1.89580 -0.00000 0.00000 0.00000 0.00000 1.89580 A21 1.91772 -0.00000 0.00000 -0.00000 -0.00000 1.91772 A22 1.92664 -0.00000 0.00000 0.00000 0.00000 1.92664 A23 1.87161 -0.00000 0.00000 -0.00000 -0.00000 1.87161 A24 1.90814 0.00000 0.00000 0.00000 0.00000 1.90814 A25 1.91361 -0.00000 0.00000 0.00000 0.00000 1.91361 A26 1.92589 -0.00000 0.00000 -0.00000 -0.00000 1.92589 A27 1.94557 -0.00000 0.00000 -0.00000 -0.00000 1.94557 A28 1.92735 0.00000 0.00000 0.00000 0.00000 1.92735 A29 1.88481 0.00000 0.00000 0.00000 0.00000 1.88481 A30 1.91094 0.00000 0.00000 -0.00000 -0.00000 1.91094 A31 1.90346 0.00000 0.00000 -0.00000 -0.00000 1.90346 A32 1.89059 -0.00000 0.00000 0.00000 0.00000 1.89059 A33 1.92333 0.00000 0.00000 0.00000 0.00000 1.92333 A34 1.92668 0.00000 0.00000 -0.00000 -0.00000 1.92668 A35 1.93064 -0.00000 0.00000 0.00000 0.00000 1.93064 A36 1.89681 -0.00000 0.00000 -0.00000 -0.00000 1.89681 A37 1.89567 -0.00000 0.00000 0.00000 0.00000 1.89567 A38 1.88984 0.00000 0.00000 -0.00000 -0.00000 1.88984 A39 1.98237 0.00000 0.00000 0.00000 0.00000 1.98237 A40 2.14282 0.00000 0.00000 -0.00000 -0.00000 2.14282 A41 2.15772 -0.00000 0.00000 0.00000 0.00000 2.15772 A42 1.92753 -0.00000 0.00000 -0.00000 -0.00000 1.92753 A43 2.10675 0.00000 0.00000 -0.00000 -0.00000 2.10674 A44 2.24865 0.00000 0.00000 0.00000 0.00000 2.24865 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08828 -0.00000 0.00000 0.00000 0.00000 2.08828 A47 2.20485 0.00000 0.00000 0.00000 0.00000 2.20485 A48 2.11523 0.00000 0.00000 0.00000 0.00000 2.11523 A49 2.09293 -0.00000 0.00000 0.00000 0.00000 2.09293 A50 2.07503 0.00000 0.00000 -0.00000 -0.00000 2.07503 A51 2.10856 -0.00000 0.00000 0.00000 0.00000 2.10856 A52 2.09844 0.00000 0.00000 0.00000 0.00000 2.09844 A53 2.07604 0.00000 0.00000 -0.00000 -0.00000 2.07604 A54 2.09029 0.00000 0.00000 0.00000 0.00000 2.09029 A55 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A56 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A57 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09377 A58 2.09562 0.00000 0.00000 0.00000 0.00000 2.09562 A59 2.09378 0.00000 0.00000 -0.00000 -0.00000 2.09378 A60 2.09023 0.00000 0.00000 0.00000 0.00000 2.09023 A61 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A62 2.09994 -0.00000 0.00000 -0.00000 -0.00000 2.09994 A63 2.10844 -0.00000 0.00000 0.00000 0.00000 2.10844 A64 2.08255 -0.00000 0.00000 0.00000 0.00000 2.08255 A65 2.09216 0.00000 0.00000 -0.00000 -0.00000 2.09216 A66 2.09985 -0.00000 0.00000 -0.00000 -0.00000 2.09985 A67 2.14042 0.00000 0.00000 0.00000 0.00000 2.14042 A68 2.04281 0.00000 0.00000 0.00000 0.00000 2.04281 A69 2.09460 0.00000 0.00000 0.00000 0.00000 2.09460 A70 2.08652 -0.00000 0.00000 0.00000 0.00000 2.08652 A71 2.10207 -0.00000 0.00000 -0.00000 -0.00000 2.10207 A72 2.07032 0.00000 0.00000 -0.00000 -0.00000 2.07032 A73 2.07626 -0.00000 0.00000 0.00000 0.00000 2.07626 A74 2.13661 0.00000 0.00000 -0.00000 -0.00000 2.13661 A75 2.06268 -0.00000 0.00000 0.00000 0.00000 2.06268 A76 2.10028 0.00000 0.00000 0.00000 0.00000 2.10028 A77 2.12022 -0.00000 0.00000 -0.00000 -0.00000 2.12022 A78 2.08244 0.00000 0.00000 -0.00000 -0.00000 2.08244 A79 2.11981 -0.00000 0.00000 -0.00000 -0.00000 2.11981 A80 2.08094 0.00000 0.00000 0.00000 0.00000 2.08094 A81 2.08299 0.00000 0.00000 -0.00000 -0.00000 2.08299 A82 2.05295 -0.00000 0.00000 0.00000 0.00000 2.05295 A83 2.14724 -0.00000 0.00000 -0.00000 -0.00000 2.14724 A84 3.14101 0.00000 0.00000 -0.00000 -0.00000 3.14101 A85 3.14243 -0.00000 0.00000 -0.00000 -0.00000 3.14243 D1 0.00062 -0.00000 0.00000 0.00000 0.00000 0.00062 D2 3.11764 -0.00000 0.00000 -0.00001 -0.00001 3.11764 D3 0.00680 0.00000 0.00000 0.00000 0.00000 0.00680 D4 -3.11240 0.00000 0.00000 -0.00000 -0.00000 -3.11241 D5 1.26821 0.00000 0.00000 0.00000 0.00000 1.26822 D6 -0.83759 -0.00000 0.00000 0.00000 0.00000 -0.83758 D7 -2.93621 0.00000 0.00000 0.00000 0.00000 -2.93621 D8 0.00279 -0.00000 0.00000 0.00000 0.00000 0.00279 D9 3.11014 -0.00000 0.00000 -0.00000 -0.00000 3.11014 D10 -0.00386 0.00000 0.00000 -0.00000 -0.00000 -0.00386 D11 -3.13549 -0.00000 0.00000 -0.00000 -0.00000 -3.13549 D12 -3.10744 0.00000 0.00000 0.00000 0.00000 -3.10744 D13 0.04412 -0.00000 0.00000 0.00000 0.00000 0.04412 D14 -1.56805 -0.00000 0.00000 -0.00002 -0.00002 -1.56807 D15 2.56941 -0.00000 0.00000 -0.00002 -0.00002 2.56939 D16 0.52871 -0.00000 0.00000 -0.00002 -0.00002 0.52869 D17 1.53181 -0.00000 0.00000 -0.00002 -0.00002 1.53179 D18 -0.61391 -0.00000 0.00000 -0.00002 -0.00002 -0.61393 D19 -2.65461 -0.00000 0.00000 -0.00002 -0.00002 -2.65464 D20 -0.00092 -0.00000 0.00000 -0.00000 -0.00000 -0.00092 D21 3.13317 0.00000 0.00000 0.00000 0.00000 3.13317 D22 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D23 -3.13523 0.00000 0.00000 -0.00000 -0.00000 -3.13523 D24 0.00303 -0.00000 0.00000 0.00000 0.00000 0.00303 D25 3.13420 0.00000 0.00000 0.00000 0.00000 3.13421 D26 -0.00791 0.00000 0.00000 -0.00000 -0.00000 -0.00791 D27 -3.12470 0.00000 0.00000 0.00001 0.00001 -3.12469 D28 0.01347 0.00000 0.00000 0.00000 0.00000 0.01347 D29 3.14091 -0.00000 0.00000 -0.00000 -0.00000 3.14091 D30 0.92021 -0.00000 0.00000 -0.00001 -0.00001 0.92020 D31 3.03715 -0.00000 0.00000 -0.00001 -0.00001 3.03714 D32 -1.13261 -0.00000 0.00000 -0.00001 -0.00001 -1.13261 D33 3.04977 -0.00000 0.00000 -0.00001 -0.00001 3.04976 D34 -1.11648 -0.00000 0.00000 -0.00001 -0.00001 -1.11649 D35 0.99695 -0.00000 0.00000 -0.00001 -0.00001 0.99694 D36 -1.14484 -0.00000 0.00000 -0.00001 -0.00001 -1.14485 D37 0.97209 0.00000 0.00000 -0.00000 -0.00000 0.97209 D38 3.08552 0.00000 0.00000 -0.00000 -0.00000 3.08552 D39 -1.05116 0.00000 0.00000 -0.00000 -0.00000 -1.05116 D40 1.07717 -0.00000 0.00000 -0.00000 -0.00000 1.07717 D41 3.14143 0.00000 0.00000 -0.00000 -0.00000 3.14143 D42 3.12051 -0.00000 0.00000 -0.00000 -0.00000 3.12051 D43 -1.03435 -0.00000 0.00000 -0.00000 -0.00000 -1.03435 D44 1.02991 0.00000 0.00000 -0.00000 -0.00000 1.02991 D45 1.01455 -0.00000 0.00000 -0.00000 -0.00000 1.01455 D46 -3.14030 -0.00000 0.00000 -0.00001 -0.00001 -3.14031 D47 -1.07604 -0.00000 0.00000 -0.00000 -0.00000 -1.07605 D48 -0.01355 0.00000 0.00000 0.00000 0.00000 -0.01355 D49 -3.13893 -0.00000 0.00000 0.00000 0.00000 -3.13893 D50 2.06785 -0.00000 0.00000 0.00000 0.00000 2.06785 D51 -1.05753 -0.00000 0.00000 0.00000 0.00000 -1.05753 D52 -2.11265 0.00000 0.00000 0.00000 0.00000 -2.11265 D53 1.04515 0.00000 0.00000 0.00000 0.00000 1.04515 D54 1.00613 -0.00000 0.00000 0.00000 0.00000 1.00613 D55 3.10147 -0.00000 0.00000 0.00000 0.00000 3.10147 D56 -1.09034 -0.00000 0.00000 0.00000 0.00000 -1.09034 D57 -1.13166 0.00000 0.00000 0.00000 0.00000 -1.13166 D58 0.96369 0.00000 0.00000 0.00000 0.00000 0.96369 D59 3.05506 0.00000 0.00000 0.00000 0.00000 3.05506 D60 3.08566 0.00000 0.00000 0.00000 0.00000 3.08566 D61 -1.10218 0.00000 0.00000 0.00000 0.00000 -1.10218 D62 0.98919 0.00000 0.00000 0.00000 0.00000 0.98919 D63 2.36235 0.00000 0.00000 0.00002 0.00002 2.36236 D64 -0.80628 0.00000 0.00000 0.00001 0.00001 -0.80628 D65 -1.77223 0.00000 0.00000 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3.14058 0.00000 0.00000 0.00000 0.00000 3.14058 D85 0.00621 0.00000 0.00000 0.00000 0.00000 0.00622 D86 3.13849 0.00000 0.00000 0.00000 0.00000 3.13849 D87 -3.11695 0.00000 0.00000 -0.00000 -0.00000 -3.11695 D88 0.01532 -0.00000 0.00000 -0.00000 -0.00000 0.01532 D89 3.13930 -0.00000 0.00000 -0.00000 -0.00000 3.13930 D90 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D91 0.00699 -0.00000 0.00000 -0.00000 -0.00000 0.00699 D92 -3.13128 -0.00000 0.00000 -0.00000 -0.00000 -3.13128 D93 3.14085 -0.00000 0.00000 -0.00000 -0.00000 3.14085 D94 0.00273 -0.00000 0.00000 -0.00000 -0.00000 0.00272 D95 -0.00406 -0.00000 0.00000 -0.00000 -0.00000 -0.00406 D96 3.14100 -0.00000 0.00000 -0.00000 -0.00000 3.14099 D97 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00010 D98 -3.13346 -0.00000 0.00000 -0.00000 -0.00000 -3.13346 D99 3.13801 0.00000 0.00000 0.00000 0.00000 3.13801 D100 0.00466 -0.00000 0.00000 -0.00000 -0.00000 0.00466 D101 -3.12612 -0.00000 0.00000 -0.00000 -0.00000 -3.12612 D102 0.01441 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0.00106 -0.00000 0.00000 0.00000 0.00000 0.00106 D121 3.13842 0.00000 0.00000 0.00000 0.00000 3.13842 D122 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D123 -0.00389 0.00000 0.00000 0.00000 0.00000 -0.00389 D124 3.14058 -0.00000 0.00000 -0.00000 -0.00000 3.14058 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 0.000030 0.000004 NO Predicted change in Energy=-2.084050D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963930 7.975235 6.692538 2 9 0 -2.001262 10.812197 2.800645 3 9 0 2.380788 9.369806 -0.041609 4 8 0 1.081694 8.427960 4.472779 5 7 0 1.113061 11.199953 5.092890 6 7 0 2.115469 10.928009 5.952836 7 7 0 2.702498 12.609288 4.559576 8 7 0 -0.488441 7.381190 6.490048 9 7 0 3.763521 4.213863 11.973988 10 6 0 3.041950 11.797875 5.593185 11 6 0 1.480434 12.199210 4.271077 12 6 0 -0.110831 10.433503 5.113687 13 6 0 -0.055748 9.193712 4.181045 14 6 0 -1.351872 8.340595 4.376923 15 6 0 -1.362350 7.116077 3.454841 16 6 0 -1.474214 7.892843 5.806631 17 6 0 -2.183561 7.277737 8.049044 18 6 0 -0.863940 7.032999 7.768804 19 6 0 2.979741 4.694530 11.262889 20 6 0 0.123598 6.439555 8.679948 21 6 0 -0.114772 6.363651 10.059694 22 6 0 0.815694 5.790161 10.909668 23 6 0 2.015254 5.284742 10.389200 24 6 0 2.268877 5.362433 9.013680 25 6 0 1.328763 5.935264 8.172200 26 6 0 0.065413 9.648017 2.731833 27 6 0 1.181925 9.294127 1.974005 28 6 0 1.294465 9.726219 0.661788 29 6 0 0.328217 10.510798 0.052514 30 6 0 -0.790363 10.871019 0.796337 31 6 0 -0.900857 10.438657 2.107409 32 1 0 3.995470 11.851804 6.101328 33 1 0 0.834204 12.593221 3.499010 34 1 0 0.907116 7.988423 5.327388 35 1 0 -2.211779 8.973383 4.140054 36 1 0 -2.733604 7.070141 8.955698 37 1 0 -1.028475 6.771455 10.479522 38 1 0 0.624282 5.738273 11.976020 39 1 0 3.197557 4.971621 8.611797 40 1 0 1.519906 5.989495 7.106327 41 1 0 1.956951 8.682329 2.418512 42 1 0 0.450734 10.829922 -0.976326 43 1 0 -1.578965 11.482781 0.372259 44 1 0 -0.940223 11.085502 4.834442 45 1 0 -0.254948 10.108844 6.145722 46 1 0 -0.479321 6.499206 3.636945 47 1 0 -2.254900 6.511470 3.634827 48 1 0 -1.362589 7.423914 2.406346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911407 0.000000 3 F 8.709741 5.418604 0.000000 4 O 4.636741 4.240900 4.791077 0.000000 5 N 5.438707 3.886354 5.596396 2.840681 0.000000 6 N 5.921683 5.186251 6.199336 3.083748 1.348438 7 N 7.624459 5.333735 5.636368 4.485314 2.190196 8 N 2.553808 5.260430 7.406053 2.762323 4.370333 9 N 9.343459 12.685462 13.148014 9.012155 10.157751 10 C 7.203593 5.848405 6.171188 4.056383 2.080486 11 C 6.592254 4.025939 5.235975 3.797632 1.344936 12 C 4.083629 3.011197 5.823804 2.419728 1.444226 13 C 4.031105 2.882710 4.878373 1.401878 2.494509 14 C 2.845048 3.002528 5.874985 2.437019 3.842451 15 C 3.712936 3.807556 5.596029 2.954756 5.048653 16 C 1.735187 4.223311 7.158518 2.932265 4.259154 17 C 1.713355 6.330191 9.522011 4.977406 5.915263 18 C 2.540889 6.344954 8.774479 4.073719 5.332219 19 C 8.184030 11.569175 12.247801 7.977886 9.158270 20 C 3.980067 7.628973 9.473481 4.750997 6.042136 21 C 4.696024 8.720218 10.830564 6.075074 7.040351 22 C 6.069950 9.945468 11.627289 6.961486 7.949163 23 C 6.759906 10.211333 11.208173 6.764273 7.990905 24 C 6.292591 9.302464 9.903022 5.605947 7.126370 25 C 4.977760 7.982928 8.964904 4.467694 6.102920 26 C 5.259497 2.373014 3.623582 2.356323 3.013413 27 C 6.418111 3.622230 2.346423 2.646539 3.655730 28 C 7.587478 4.076257 1.342347 4.031675 4.673272 29 C 7.833086 3.615181 2.350270 4.944156 5.147456 30 C 6.919187 2.342432 3.607214 4.794722 4.710795 31 C 5.598940 1.353145 4.065700 3.683529 3.680833 32 H 7.988151 6.923589 6.819325 4.781733 3.122521 33 H 6.778660 3.420472 5.031731 4.284726 2.135278 34 H 4.104730 4.776693 5.736381 0.976743 3.226659 35 H 2.842042 2.284638 6.223756 3.354870 4.113401 36 H 2.448293 7.240441 10.601746 6.041253 6.839113 37 H 4.419990 8.731498 11.360841 6.578585 7.294763 38 H 6.767159 10.808594 12.676623 7.983876 8.800360 39 H 7.118228 9.742152 9.741282 5.792635 7.451171 40 H 4.921297 7.361791 7.953654 3.615759 5.600743 41 H 6.556092 4.511077 2.589297 2.247396 3.768671 42 H 8.866828 4.503122 2.594368 5.988345 6.116452 43 H 7.359819 2.554423 4.507282 5.764139 5.441631 44 H 4.149900 2.310158 6.143989 3.358791 2.072647 45 H 3.491401 3.838471 6.765822 2.722264 2.042161 46 H 4.205781 4.649472 5.472872 2.618296 5.172280 47 H 3.463370 4.388216 6.570835 3.938014 5.954073 48 H 4.608654 3.470422 4.877690 3.354515 5.254030 6 7 8 9 10 6 N 0.000000 7 N 2.261078 0.000000 8 N 4.432704 6.421980 0.000000 9 N 9.167884 11.250886 7.627892 0.000000 10 C 1.320751 1.357191 5.724957 9.937431 0.000000 11 C 2.201712 1.320922 5.658058 11.327536 2.085035 12 C 2.430045 3.599430 3.369506 10.037841 3.468639 13 C 3.295635 4.406514 2.967146 10.005782 4.286203 14 C 4.604418 5.890077 2.476140 10.045525 5.721691 15 C 5.732889 6.922340 3.169618 10.357280 6.774186 16 C 4.703130 6.422221 1.304069 8.888479 5.974159 17 C 6.016662 8.029656 2.305341 7.756307 7.332724 18 C 5.229314 7.356196 1.377481 6.858899 6.534014 19 C 8.234068 10.375676 6.482780 1.162331 9.088834 20 C 5.617019 7.854539 2.461083 5.390125 6.837870 21 C 6.532505 8.786142 3.730602 4.829831 7.710084 22 C 7.256520 9.507060 4.874955 3.508159 8.325493 23 C 7.178985 9.386468 5.085958 2.591288 8.153328 24 C 6.353577 8.517276 4.248165 3.509500 7.328871 25 C 5.520143 7.712379 2.867502 4.831651 6.629972 26 C 4.026905 4.366232 4.423736 11.341228 4.654997 27 C 4.401383 4.470751 5.181129 11.509708 4.777752 28 C 5.487580 5.048505 6.530431 12.823735 5.627091 29 C 6.179169 5.509490 7.204389 13.913096 6.302377 30 C 5.919172 5.420667 6.684939 13.783884 6.209303 31 C 4.911721 4.869182 5.359638 12.563991 5.435425 32 H 2.099964 2.150013 6.343733 9.637431 1.081812 33 H 3.230454 2.148390 6.153127 12.272725 3.145201 34 H 3.239208 5.016506 1.915226 8.159880 4.374939 35 H 5.082501 6.127472 3.320759 10.942017 6.139301 36 H 6.885771 8.919599 3.349170 7.712394 8.186268 37 H 6.903058 9.112969 4.071770 5.633644 8.106142 38 H 8.089237 10.321505 5.833800 3.489793 9.127129 39 H 6.612075 8.660227 4.888192 3.492684 7.465518 40 H 5.106286 7.190697 2.519935 5.646308 6.192212 41 H 4.190424 4.534424 4.924460 10.702242 4.578471 42 H 7.127009 6.235607 8.277834 14.915007 7.128101 43 H 6.715613 6.093732 7.445780 14.696239 6.979270 44 H 3.257739 3.958142 4.082531 10.968944 4.115929 45 H 2.515375 4.185040 2.759199 9.212360 3.745351 46 H 5.631214 6.950418 2.986332 9.629682 6.655983 47 H 6.631674 7.912922 3.468296 10.537646 7.735494 48 H 6.078911 6.931770 4.176432 11.319064 6.977639 11 12 13 14 15 11 C 0.000000 12 C 2.521872 0.000000 13 C 3.376534 1.552397 0.000000 14 C 4.787700 2.542296 1.564006 0.000000 15 C 5.880978 3.914509 2.559521 1.532902 0.000000 16 C 5.443590 2.965457 2.519293 1.503169 2.479273 17 C 7.205469 4.782404 4.812480 3.912269 4.669820 18 C 6.664827 4.379526 4.265428 3.667798 4.343453 19 C 10.365981 8.961033 8.922407 8.914774 9.256525 20 C 7.379212 5.359551 5.278037 4.930212 5.474254 21 C 8.372964 6.405209 6.524665 6.142688 6.763629 22 C 9.251415 7.484148 7.590649 7.340288 7.878856 23 C 9.248098 7.672093 7.623010 7.538120 7.927630 24 C 8.357958 6.825592 6.590672 6.593846 6.867443 25 C 7.380975 5.626818 5.335136 5.232165 5.557867 26 C 3.298506 2.514215 1.523577 2.534634 2.995324 27 C 3.715529 3.581480 2.532379 3.619857 3.661982 28 C 4.379183 4.721707 3.806811 4.767104 4.655389 29 C 4.687709 5.080769 4.350507 5.121815 5.094897 30 C 4.358261 4.392346 3.848281 4.420286 4.636205 31 C 3.667637 3.108356 2.562043 3.123455 3.614981 32 H 3.129842 4.455190 5.212035 6.625423 7.624777 33 H 1.081178 2.857386 3.579643 4.861531 5.901348 34 H 4.378952 2.657123 1.921961 2.475972 3.068859 35 H 4.904647 2.737498 2.167647 1.093602 2.154212 36 H 8.124724 5.740400 5.871779 4.948578 5.669380 37 H 8.619741 6.560857 6.817942 6.309398 7.041049 38 H 10.091722 8.347286 8.553604 8.271853 8.857513 39 H 8.603975 7.281095 6.931205 7.069756 7.210106 40 H 6.826475 5.136061 4.615947 4.606998 4.786432 41 H 4.003439 3.821819 2.723783 3.860111 3.813775 42 H 5.520007 6.128684 5.434352 6.172796 6.059303 43 H 5.007393 5.073218 4.697539 5.095315 5.349517 44 H 2.723473 1.091316 2.188170 2.813057 4.223484 45 H 3.300829 1.091452 2.176489 2.731043 4.174186 46 H 6.060760 4.218441 2.781335 2.167862 1.092443 47 H 6.834320 4.708121 3.511274 2.170683 1.092973 48 H 5.862035 4.237242 2.826583 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735481 6.607681 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719646 3.026245 2.501491 3.716134 1.402242 22 C 5.975445 4.403588 3.772379 2.451177 2.423296 23 C 6.322856 5.203691 4.267626 1.428957 2.798838 24 C 5.540656 4.941975 3.762320 2.451604 2.423591 25 C 4.157489 3.762157 2.485095 3.717190 1.401621 26 C 3.860760 6.240900 5.750921 10.286363 6.758527 27 C 4.869055 7.231765 6.548127 10.520067 7.364666 28 C 6.123419 8.524276 7.900749 11.855016 8.744368 29 C 6.573607 8.983662 8.547365 12.904730 9.541986 30 C 5.868580 8.213064 7.959341 12.724441 9.089803 31 C 4.527047 6.851260 6.606911 11.483765 7.761481 32 H 6.758525 7.930706 7.043808 8.882567 7.136744 33 H 5.722540 7.619979 7.213245 11.281421 8.075561 34 H 2.430955 4.179087 3.163856 7.097582 3.775255 35 H 2.118737 4.261010 4.330079 9.797715 5.699552 36 H 3.489918 1.080586 2.214891 6.603708 2.938925 37 H 4.826189 2.738205 2.728272 4.581820 2.162382 38 H 6.863470 5.067058 4.646696 2.673227 3.406842 39 H 6.182874 5.881436 4.632026 2.674419 3.407154 40 H 3.778452 4.032858 2.685236 4.591847 2.151397 41 H 4.886259 7.128786 6.269237 9.755595 6.899043 42 H 7.638086 10.050613 9.624048 13.922546 10.612538 43 H 6.513910 8.773879 8.661449 13.618662 9.866638 44 H 3.379847 5.136012 5.003906 9.876009 6.124087 45 H 2.551912 3.918845 3.530736 8.121786 4.475408 46 H 2.763978 4.793450 4.183913 8.566037 5.079266 47 H 2.689683 4.480799 4.392781 9.428152 5.578142 48 H 3.434282 5.703981 5.399761 10.234438 6.521947 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426822 1.400862 0.000000 25 C 2.414528 2.788912 2.410298 1.385655 0.000000 26 C 8.032252 9.073200 9.026368 7.917266 6.706578 27 C 8.697557 9.605102 9.358692 8.136137 7.051323 28 C 10.080350 10.988213 10.717686 9.473448 8.413014 29 C 10.841528 11.849044 11.704906 10.515433 9.373681 30 C 10.323884 11.431273 11.449934 10.355105 9.124458 31 C 8.970086 10.101229 10.181090 9.138482 7.876132 32 H 7.917233 8.365084 8.089092 7.319485 6.812143 33 H 9.096740 10.059812 10.113529 9.206203 8.149337 34 H 5.106747 6.000214 5.844638 4.726412 3.533582 35 H 6.800755 8.070078 8.397957 7.541052 6.166344 36 H 2.928517 4.248984 5.272022 5.286250 4.290063 37 H 1.085087 2.132821 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158354 3.409018 3.873519 39 H 3.873716 3.409324 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394009 2.142933 1.084233 41 H 8.249604 9.042501 8.664806 7.390213 6.406708 42 H 11.918940 12.915465 12.742524 11.532533 10.412691 43 H 11.054219 12.213816 12.315567 11.266708 10.003445 44 H 7.090875 8.248166 8.557978 7.779323 6.543231 45 H 5.418976 6.518626 6.814168 6.092889 4.902400 46 H 6.434515 7.421072 7.300053 6.144439 4.914849 47 H 6.773545 7.929196 8.084592 7.121580 5.810543 48 H 7.826554 8.928637 8.928148 7.816273 6.534870 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395956 2.380279 2.723385 2.395500 1.384939 32 H 5.626324 5.611822 6.434450 7.199666 7.211731 33 H 3.139080 3.651106 4.059726 4.058429 3.592999 34 H 3.193685 3.609095 4.993776 5.875525 5.632160 35 H 2.761127 4.038796 4.995883 5.052050 4.099011 36 H 7.294960 8.307920 9.595261 10.023949 9.208585 37 H 8.336539 9.142952 10.512591 11.160008 10.517946 38 H 10.052534 10.629929 12.015187 12.846581 12.382715 39 H 8.139593 8.173562 9.456775 10.591360 10.572975 40 H 5.885281 6.113555 7.452920 8.462776 8.305576 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910986 3.405548 2.147896 1.084142 2.164334 43 H 3.411440 3.870182 3.380227 2.164331 1.084429 44 H 2.738362 3.986808 4.924685 4.980568 4.046573 45 H 3.459715 4.486824 5.711446 6.134234 5.429871 46 H 3.321291 3.651944 4.734077 5.439957 5.222887 47 H 4.004645 4.723693 5.636627 5.958194 5.404402 48 H 2.663037 3.187345 3.924796 4.234171 3.847350 31 32 33 34 35 31 C 0.000000 32 H 6.474750 0.000000 33 H 3.096633 4.161173 0.000000 34 H 4.431781 5.006259 4.955043 0.000000 35 H 2.827931 7.117713 4.774115 3.479571 0.000000 36 H 7.848881 8.734539 8.544537 5.221371 5.204331 37 H 9.140948 8.379651 9.278474 5.636666 6.814509 38 H 11.036718 9.124264 10.903856 7.024776 8.939325 39 H 9.433585 7.367227 9.477068 5.013437 8.079077 40 H 7.116482 6.442446 7.555933 2.745150 5.623862 41 H 3.368759 5.269181 4.209883 3.169419 4.519593 42 H 3.389588 7.981390 4.825444 6.929590 6.059130 43 H 2.135596 8.002045 4.102808 6.553201 4.570975 44 H 2.802975 5.152988 2.684248 3.639719 2.561264 45 H 4.102920 4.594119 3.789916 2.552695 3.023435 46 H 4.246934 7.399138 6.235495 2.645292 3.062039 47 H 4.425973 8.583118 6.822661 3.878724 2.513589 48 H 3.064512 7.871969 5.722023 3.742021 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306234 0.000000 38 H 4.708674 2.457352 0.000000 39 H 6.300851 4.958543 4.304358 0.000000 40 H 4.762385 4.299319 4.957738 2.473261 0.000000 41 H 8.205806 8.805912 10.089075 7.325655 5.423834 42 H 11.086977 12.243188 13.918272 11.567057 9.481674 43 H 9.720083 11.164962 13.133962 11.536912 9.226422 44 H 6.026947 7.105329 9.057741 8.292717 6.097784 45 H 4.824254 5.524340 7.339436 6.662760 4.587146 46 H 5.804903 6.869974 8.446131 6.371977 4.036499 47 H 5.371493 6.958560 8.857936 7.541263 5.154893 48 H 6.700660 8.106386 9.918049 8.081849 5.697030 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953017 2.522812 0.000000 44 H 4.472759 5.980394 4.525141 0.000000 45 H 4.562843 7.193157 6.080592 1.772827 0.000000 46 H 3.490848 6.395496 6.058334 4.762409 4.401567 47 H 4.892007 6.872570 5.984578 4.908077 4.821359 48 H 3.550085 5.131423 4.545187 4.413759 4.734834 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305667 0.0724292 0.0656209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9870891604 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= -0.000026 -0.000008 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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2923. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 1109 585. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2790 367. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 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 -0.000000095 0.000000075 -0.000000027 2 9 0.000000263 0.000000676 0.000000393 3 9 0.000000110 0.000000869 0.000000156 4 8 0.000000053 0.000000123 -0.000000227 5 7 0.000000222 0.000000059 0.000000395 6 7 0.000000283 -0.000000246 0.000000734 7 7 0.000000131 0.000000017 0.000000674 8 7 -0.000000190 0.000000033 -0.000000191 9 7 -0.000000449 -0.000001498 -0.000000799 10 6 0.000000228 -0.000000440 0.000000512 11 6 0.000000395 0.000000216 0.000000773 12 6 0.000000318 -0.000000049 0.000000276 13 6 0.000000170 0.000000392 0.000000201 14 6 0.000000117 0.000000286 -0.000000021 15 6 -0.000000172 0.000000458 -0.000000253 16 6 -0.000000091 -0.000000087 -0.000000225 17 6 -0.000000019 -0.000000173 -0.000000409 18 6 -0.000000201 -0.000000584 0.000000015 19 6 -0.000000282 -0.000001353 -0.000000625 20 6 -0.000000217 -0.000000490 -0.000000431 21 6 -0.000000240 -0.000000835 -0.000000558 22 6 -0.000000231 -0.000001017 -0.000000558 23 6 -0.000000383 -0.000001037 -0.000000553 24 6 -0.000000426 -0.000000797 -0.000000692 25 6 -0.000000193 -0.000000582 -0.000000390 26 6 0.000000172 0.000000536 0.000000127 27 6 0.000000166 0.000000545 0.000000113 28 6 0.000000092 0.000000800 0.000000238 29 6 0.000000269 0.000001027 0.000000332 30 6 0.000000227 0.000000955 0.000000472 31 6 0.000000028 0.000000800 0.000000279 32 1 0.000000295 -0.000000423 0.000000662 33 1 0.000000401 0.000000325 0.000000814 34 1 -0.000000181 -0.000000024 0.000000128 35 1 0.000000084 0.000000546 0.000000056 36 1 -0.000000109 -0.000000388 -0.000000284 37 1 -0.000000177 -0.000000807 -0.000000324 38 1 -0.000000281 -0.000001239 -0.000000496 39 1 -0.000000317 -0.000000851 -0.000000617 40 1 -0.000000235 -0.000000453 -0.000000447 41 1 -0.000000000 0.000000464 0.000000051 42 1 0.000000258 0.000001184 0.000000435 43 1 0.000000284 0.000001112 0.000000539 44 1 0.000000217 0.000000221 0.000000430 45 1 0.000000092 -0.000000034 0.000000340 46 1 -0.000000146 0.000000437 -0.000000389 47 1 -0.000000169 0.000000539 -0.000000411 48 1 -0.000000069 0.000000717 -0.000000219 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001498 RMS 0.000000484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000243 RMS 0.000000056 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= -3.14D-11 DEPred=-2.08D-11 R= 1.51D+00 Trust test= 1.51D+00 RLast= 9.28D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 -1 ITU= 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00205 0.00300 0.00325 0.00402 0.00738 Eigenvalues --- 0.00947 0.00985 0.01279 0.01377 0.01633 Eigenvalues --- 0.01802 0.01890 0.02044 0.02077 0.02078 Eigenvalues --- 0.02139 0.02147 0.02170 0.02184 0.02188 Eigenvalues --- 0.02195 0.02210 0.02220 0.02221 0.02237 Eigenvalues --- 0.02243 0.02263 0.02266 0.02299 0.02415 Eigenvalues --- 0.02441 0.02500 0.03163 0.04526 0.04717 Eigenvalues --- 0.04852 0.05022 0.05398 0.05541 0.05607 Eigenvalues --- 0.05616 0.05884 0.06232 0.06641 0.07098 Eigenvalues --- 0.07374 0.08478 0.08648 0.09726 0.12681 Eigenvalues --- 0.15063 0.15338 0.15717 0.15875 0.15950 Eigenvalues --- 0.15996 0.16000 0.16001 0.16004 0.16008 Eigenvalues --- 0.16015 0.16042 0.16121 0.16739 0.18063 Eigenvalues --- 0.19034 0.19409 0.20520 0.21770 0.22116 Eigenvalues --- 0.22288 0.22935 0.23154 0.23379 0.23861 Eigenvalues --- 0.24222 0.24506 0.24652 0.24926 0.24989 Eigenvalues --- 0.25010 0.25132 0.25713 0.25775 0.26641 Eigenvalues --- 0.27462 0.27838 0.29475 0.29816 0.30736 Eigenvalues --- 0.32210 0.33440 0.34449 0.34463 0.34549 Eigenvalues --- 0.34580 0.34682 0.34785 0.34819 0.35335 Eigenvalues --- 0.35419 0.35455 0.35457 0.35491 0.35496 Eigenvalues --- 0.35660 0.35844 0.35970 0.36489 0.36709 Eigenvalues --- 0.39859 0.40423 0.41084 0.41787 0.42414 Eigenvalues --- 0.42973 0.43894 0.45495 0.45865 0.46680 Eigenvalues --- 0.46905 0.46934 0.47225 0.47576 0.47656 Eigenvalues --- 0.48050 0.48235 0.49206 0.51675 0.52511 Eigenvalues --- 0.52711 0.54266 0.54297 0.56489 0.59592 Eigenvalues --- 0.63691 0.68077 1.26553 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-4.46799124D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.05246954D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002079 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 0.00000 0.00000 0.00000 0.00000 3.27903 R2 3.23777 -0.00000 0.00000 -0.00000 -0.00000 3.23777 R3 2.55707 -0.00000 0.00000 0.00000 0.00000 2.55707 R4 2.53667 -0.00000 0.00000 0.00000 0.00000 2.53667 R5 2.64916 -0.00000 0.00000 -0.00000 -0.00000 2.64916 R6 1.84578 0.00000 0.00000 0.00000 0.00000 1.84578 R7 2.54818 0.00000 0.00000 0.00000 0.00000 2.54818 R8 2.54156 -0.00000 0.00000 0.00000 0.00000 2.54156 R9 2.72919 -0.00000 0.00000 -0.00000 -0.00000 2.72919 R10 2.49586 -0.00000 0.00000 -0.00000 -0.00000 2.49586 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49618 -0.00000 0.00000 -0.00000 -0.00000 2.49618 R13 2.46433 -0.00000 0.00000 -0.00000 -0.00000 2.46433 R14 2.60306 0.00000 0.00000 0.00000 0.00000 2.60306 R15 2.19649 -0.00000 0.00000 -0.00000 -0.00000 2.19649 R16 2.04433 0.00000 0.00000 0.00000 0.00000 2.04433 R17 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R18 2.93361 -0.00000 0.00000 -0.00000 -0.00000 2.93360 R19 2.06229 0.00000 0.00000 0.00000 0.00000 2.06229 R20 2.06255 0.00000 0.00000 0.00000 0.00000 2.06255 R21 2.95554 0.00000 0.00000 0.00000 0.00000 2.95554 R22 2.87914 0.00000 0.00000 0.00000 0.00000 2.87914 R23 2.89676 0.00000 0.00000 -0.00000 -0.00000 2.89676 R24 2.84058 0.00000 0.00000 0.00000 0.00000 2.84058 R25 2.06661 0.00000 0.00000 -0.00000 -0.00000 2.06661 R26 2.06442 -0.00000 0.00000 -0.00000 -0.00000 2.06442 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59095 -0.00000 0.00000 -0.00000 -0.00000 2.59094 R30 2.04201 -0.00000 0.00000 0.00000 0.00000 2.04201 R31 2.77577 -0.00000 0.00000 -0.00000 -0.00000 2.77577 R32 2.70034 0.00000 0.00000 0.00000 0.00000 2.70034 R33 2.64985 -0.00000 0.00000 -0.00000 -0.00000 2.64985 R34 2.64868 -0.00000 0.00000 0.00000 0.00000 2.64868 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05052 -0.00000 0.00000 0.00000 0.00000 2.05052 R37 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64725 0.00000 0.00000 0.00000 0.00000 2.64725 R40 2.61851 -0.00000 0.00000 -0.00000 -0.00000 2.61851 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 2.63625 0.00000 0.00000 0.00000 0.00000 2.63625 R44 2.63798 0.00000 0.00000 0.00000 0.00000 2.63798 R45 2.61936 0.00000 0.00000 0.00000 0.00000 2.61936 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61876 -0.00000 0.00000 -0.00000 -0.00000 2.61876 R48 2.62818 0.00000 0.00000 0.00000 0.00000 2.62818 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61715 -0.00000 0.00000 -0.00000 -0.00000 2.61715 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56465 -0.00000 0.00000 -0.00000 -0.00000 1.56465 A2 1.85758 -0.00000 0.00000 -0.00000 -0.00000 1.85758 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.11036 0.00000 0.00000 0.00000 0.00000 2.11036 A5 2.25826 -0.00000 0.00000 -0.00000 -0.00000 2.25826 A6 1.78747 -0.00000 0.00000 -0.00000 -0.00000 1.78747 A7 1.78454 -0.00000 0.00000 -0.00000 -0.00000 1.78454 A8 1.96018 0.00000 0.00000 0.00000 0.00000 1.96018 A9 2.01053 0.00000 0.00000 0.00000 0.00000 2.01053 A10 2.12142 -0.00000 0.00000 -0.00000 -0.00000 2.12142 A11 2.15121 -0.00000 0.00000 -0.00000 -0.00000 2.15121 A12 1.92827 0.00000 0.00000 0.00000 0.00000 1.92827 A13 2.14580 0.00000 0.00000 0.00000 0.00000 2.14580 A14 2.20906 -0.00000 0.00000 -0.00000 -0.00000 2.20906 A15 1.96613 0.00000 0.00000 0.00000 0.00000 1.96613 A16 1.90001 -0.00000 0.00000 -0.00000 -0.00000 1.90001 A17 1.85811 -0.00000 0.00000 0.00000 0.00000 1.85811 A18 1.92877 -0.00000 0.00000 -0.00000 -0.00000 1.92877 A19 1.91261 -0.00000 0.00000 0.00000 0.00000 1.91261 A20 1.89580 0.00000 0.00000 -0.00000 -0.00000 1.89580 A21 1.91772 0.00000 0.00000 0.00000 0.00000 1.91772 A22 1.92664 0.00000 0.00000 -0.00000 -0.00000 1.92664 A23 1.87161 0.00000 0.00000 0.00000 0.00000 1.87161 A24 1.90814 -0.00000 0.00000 -0.00000 -0.00000 1.90814 A25 1.91361 0.00000 0.00000 -0.00000 -0.00000 1.91361 A26 1.92589 0.00000 0.00000 0.00000 0.00000 1.92589 A27 1.94557 0.00000 0.00000 0.00000 0.00000 1.94557 A28 1.92735 0.00000 0.00000 -0.00000 -0.00000 1.92735 A29 1.88481 -0.00000 0.00000 -0.00000 -0.00000 1.88481 A30 1.91094 -0.00000 0.00000 0.00000 0.00000 1.91094 A31 1.90346 0.00000 0.00000 0.00000 0.00000 1.90346 A32 1.89059 -0.00000 0.00000 -0.00000 -0.00000 1.89059 A33 1.92333 -0.00000 0.00000 -0.00000 -0.00000 1.92333 A34 1.92668 0.00000 0.00000 0.00000 0.00000 1.92668 A35 1.93064 -0.00000 0.00000 -0.00000 -0.00000 1.93064 A36 1.89681 0.00000 0.00000 0.00000 0.00000 1.89681 A37 1.89567 0.00000 0.00000 -0.00000 -0.00000 1.89567 A38 1.88984 -0.00000 0.00000 -0.00000 -0.00000 1.88984 A39 1.98237 -0.00000 0.00000 -0.00000 -0.00000 1.98237 A40 2.14282 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A59 2.09378 -0.00000 0.00000 0.00000 0.00000 2.09378 A60 2.09023 0.00000 0.00000 0.00000 0.00000 2.09023 A61 2.09301 -0.00000 0.00000 -0.00000 -0.00000 2.09301 A62 2.09994 0.00000 0.00000 0.00000 0.00000 2.09994 A63 2.10844 0.00000 0.00000 -0.00000 -0.00000 2.10844 A64 2.08255 0.00000 0.00000 -0.00000 -0.00000 2.08255 A65 2.09216 -0.00000 0.00000 0.00000 0.00000 2.09216 A66 2.09985 0.00000 0.00000 0.00000 0.00000 2.09985 A67 2.14042 -0.00000 0.00000 -0.00000 -0.00000 2.14042 A68 2.04281 -0.00000 0.00000 -0.00000 -0.00000 2.04281 A69 2.09460 -0.00000 0.00000 -0.00000 -0.00000 2.09460 A70 2.08652 -0.00000 0.00000 -0.00000 -0.00000 2.08652 A71 2.10207 0.00000 0.00000 0.00000 0.00000 2.10207 A72 2.07032 0.00000 0.00000 0.00000 0.00000 2.07032 A73 2.07626 -0.00000 0.00000 -0.00000 -0.00000 2.07625 A74 2.13661 0.00000 0.00000 0.00000 0.00000 2.13661 A75 2.06268 -0.00000 0.00000 -0.00000 -0.00000 2.06268 A76 2.10028 -0.00000 0.00000 -0.00000 -0.00000 2.10028 A77 2.12022 0.00000 0.00000 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3.13842 -0.00000 0.00000 -0.00000 -0.00000 3.13842 D122 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 D123 -0.00389 -0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14058 0.00000 0.00000 0.00000 0.00000 3.14058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000123 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.019698D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963925 7.975242 6.692538 2 9 0 -2.001262 10.812189 2.800646 3 9 0 2.380798 9.369823 -0.041607 4 8 0 1.081698 8.427955 4.472778 5 7 0 1.113054 11.199954 5.092890 6 7 0 2.115474 10.928006 5.952822 7 7 0 2.702474 12.609310 4.559579 8 7 0 -0.488440 7.381181 6.490045 9 7 0 3.763513 4.213853 11.973991 10 6 0 3.041944 11.797885 5.593173 11 6 0 1.480411 12.199226 4.271088 12 6 0 -0.110831 10.433495 5.113689 13 6 0 -0.055744 9.193707 4.181044 14 6 0 -1.351867 8.340588 4.376919 15 6 0 -1.362342 7.116069 3.454838 16 6 0 -1.474212 7.892836 5.806627 17 6 0 -2.183556 7.277746 8.049045 18 6 0 -0.863938 7.032997 7.768803 19 6 0 2.979734 4.694522 11.262892 20 6 0 0.123599 6.439554 8.679948 21 6 0 -0.114758 6.363681 10.059698 22 6 0 0.815706 5.790190 10.909673 23 6 0 2.015249 5.284737 10.389202 24 6 0 2.268860 5.362394 9.013678 25 6 0 1.328749 5.935229 8.172197 26 6 0 0.065417 9.648016 2.731833 27 6 0 1.181932 9.294133 1.974005 28 6 0 1.294472 9.726229 0.661789 29 6 0 0.328222 10.510807 0.052517 30 6 0 -0.790361 10.871021 0.796339 31 6 0 -0.900855 10.438654 2.107409 32 1 0 3.995469 11.851815 6.101306 33 1 0 0.834168 12.593243 3.499034 34 1 0 0.907119 7.988418 5.327387 35 1 0 -2.211774 8.973374 4.140049 36 1 0 -2.733598 7.070156 8.955702 37 1 0 -1.028448 6.771514 10.479527 38 1 0 0.624305 5.738327 11.976029 39 1 0 3.197527 4.971556 8.611792 40 1 0 1.519880 5.989435 7.106321 41 1 0 1.956959 8.682337 2.418512 42 1 0 0.450739 10.829934 -0.976322 43 1 0 -1.578964 11.482781 0.372262 44 1 0 -0.940228 11.085489 4.834446 45 1 0 -0.254945 10.108834 6.145723 46 1 0 -0.479311 6.499200 3.636942 47 1 0 -2.254891 6.511460 3.634822 48 1 0 -1.362581 7.423907 2.406342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911396 0.000000 3 F 8.709743 5.418604 0.000000 4 O 4.636739 4.240901 4.791080 0.000000 5 N 5.438695 3.886350 5.596393 2.840687 0.000000 6 N 5.921680 5.186246 6.199316 3.083745 1.348438 7 N 7.624446 5.333725 5.636369 4.485329 2.190196 8 N 2.553808 5.260429 7.406058 2.762324 4.370338 9 N 9.343458 12.685462 13.148024 9.012158 10.157760 10 C 7.203587 5.848396 6.171170 4.056387 2.080486 11 C 6.592236 4.025931 5.235987 3.797649 1.344936 12 C 4.083616 3.011197 5.823803 2.419728 1.444226 13 C 4.031101 2.882711 4.878374 1.401877 2.494510 14 C 2.845048 3.002526 5.874988 2.437019 3.842451 15 C 3.712944 3.807556 5.596036 2.954755 5.048655 16 C 1.735187 4.223308 7.158522 2.932266 4.259154 17 C 1.713355 6.330182 9.522015 4.977404 5.915252 18 C 2.540889 6.344949 8.774484 4.073719 5.332217 19 C 8.184029 11.569174 12.247811 7.977889 9.158278 20 C 3.980067 7.628969 9.473486 4.750997 6.042137 21 C 4.696024 8.720204 10.830561 6.075065 7.040330 22 C 6.069950 9.945457 11.627288 6.961478 7.949147 23 C 6.759905 10.211331 11.208182 6.764275 7.990912 24 C 6.292590 9.302471 9.903040 5.605960 7.126399 25 C 4.977759 7.982936 8.964922 4.467708 6.102949 26 C 5.259494 2.373014 3.623582 2.356325 3.013411 27 C 6.418112 3.622230 2.346423 2.646541 3.655728 28 C 7.587478 4.076257 1.342347 4.031677 4.673268 29 C 7.833084 3.615181 2.350270 4.944158 5.147451 30 C 6.919182 2.342432 3.607214 4.794724 4.710789 31 C 5.598934 1.353145 4.065700 3.683530 3.680829 32 H 7.988150 6.923580 6.819298 4.781734 3.122521 33 H 6.778637 3.420463 5.031762 4.284749 2.135278 34 H 4.104728 4.776692 5.736385 0.976743 3.226664 35 H 2.842042 2.284634 6.223755 3.354869 4.113398 36 H 2.448294 7.240431 10.601749 6.041251 6.839099 37 H 4.419990 8.731474 11.360829 6.578567 7.294722 38 H 6.767159 10.808576 12.676616 7.983864 8.800332 39 H 7.118227 9.742167 9.741310 5.792656 7.451217 40 H 4.921295 7.361809 7.953683 3.615789 5.600797 41 H 6.556095 4.511077 2.589298 2.247398 3.768670 42 H 8.866827 4.503122 2.594367 5.988347 6.116446 43 H 7.359812 2.554423 4.507282 5.764140 5.441625 44 H 4.149879 2.310158 6.143990 3.358790 2.072646 45 H 3.491388 3.838473 6.765821 2.722263 2.042162 46 H 4.205790 4.649472 5.472881 2.618295 5.172282 47 H 3.463382 4.388216 6.570843 3.938013 5.954074 48 H 4.608660 3.470424 4.877697 3.354514 5.254031 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432713 6.421990 0.000000 9 N 9.167898 11.250912 7.627892 0.000000 10 C 1.320751 1.357191 5.724968 9.937456 0.000000 11 C 2.201712 1.320921 5.658065 11.327553 2.085035 12 C 2.430045 3.599429 3.369505 10.037840 3.468639 13 C 3.295631 4.406518 2.967147 10.005784 4.286202 14 C 4.604418 5.890079 2.476140 10.045525 5.721692 15 C 5.732887 6.922346 3.169617 10.357279 6.774187 16 C 4.703135 6.422223 1.304069 8.888479 5.974164 17 C 6.016661 8.029647 2.305341 7.756306 7.332722 18 C 5.229319 7.356199 1.377481 6.858898 6.534021 19 C 8.234082 10.375700 6.482780 1.162331 9.088858 20 C 5.617027 7.854548 2.461083 5.390125 6.837882 21 C 6.532490 8.786124 3.730599 4.829831 7.710070 22 C 7.256509 9.507049 4.874953 3.508159 8.325485 23 C 7.178997 9.386488 5.085958 2.591288 8.153348 24 C 6.353613 8.517324 4.248167 3.509500 7.328918 25 C 5.520180 7.712424 2.867506 4.831651 6.630018 26 C 4.026895 4.366232 4.423738 11.341232 4.654988 27 C 4.401367 4.470754 5.181134 11.509715 4.777740 28 C 5.487563 5.048503 6.530435 12.823742 5.627074 29 C 6.179153 5.509482 7.204391 13.913102 6.302359 30 C 5.919159 5.420656 6.684940 13.783888 6.209288 31 C 4.911711 4.869174 5.359638 12.563993 5.435414 32 H 2.099964 2.150013 6.343747 9.637463 1.081812 33 H 3.230455 2.148390 6.153132 12.272740 3.145201 34 H 3.239208 5.016519 1.915227 8.159882 4.374946 35 H 5.082500 6.127468 3.320759 10.942018 6.139298 36 H 6.885767 8.919585 3.349169 7.712392 8.186263 37 H 6.903024 9.112926 4.071765 5.633644 8.106106 38 H 8.089213 10.321478 5.833797 3.489793 9.127106 39 H 6.612129 8.660300 4.888196 3.492683 7.465589 40 H 5.106347 7.190770 2.519941 5.646308 6.192284 41 H 4.190407 4.534433 4.924466 10.702250 4.578461 42 H 7.126991 6.235598 8.277837 14.915013 7.128081 43 H 6.715601 6.093718 7.445779 14.696241 6.979255 44 H 3.257742 3.958138 4.082525 10.968941 4.115929 45 H 2.515381 4.185040 2.759197 9.212357 3.745355 46 H 5.631211 6.950428 2.986331 9.629681 6.655985 47 H 6.631674 7.912927 3.468294 10.537643 7.735495 48 H 6.078906 6.931775 4.176431 11.319063 6.977637 11 12 13 14 15 11 C 0.000000 12 C 2.521871 0.000000 13 C 3.376540 1.552397 0.000000 14 C 4.787702 2.542295 1.564006 0.000000 15 C 5.880985 3.914509 2.559522 1.532902 0.000000 16 C 5.443590 2.965454 2.519293 1.503169 2.479274 17 C 7.205455 4.782390 4.812476 3.912269 4.669826 18 C 6.664826 4.379519 4.265426 3.667799 4.343456 19 C 10.365996 8.961032 8.922408 8.914774 9.256524 20 C 7.379215 5.359545 5.278036 4.930212 5.474255 21 C 8.372942 6.405186 6.524654 6.142685 6.763633 22 C 9.251399 7.484129 7.590640 7.340285 7.878860 23 C 9.248110 7.672090 7.623011 7.538120 7.927630 24 C 8.357995 6.825606 6.590682 6.593848 6.867438 25 C 7.381010 5.626834 5.335148 5.232168 5.557862 26 C 3.298512 2.514215 1.523578 2.534635 2.995327 27 C 3.715541 3.581480 2.532380 3.619859 3.661988 28 C 4.379192 4.721706 3.806811 4.767106 4.655396 29 C 4.687712 5.080768 4.350507 5.121816 5.094902 30 C 4.358258 4.392345 3.848281 4.420286 4.636209 31 C 3.667635 3.108357 2.562043 3.123455 3.614983 32 H 3.129842 4.455190 5.212032 6.625423 7.624776 33 H 1.081178 2.857385 3.579655 4.861534 5.901359 34 H 4.378965 2.657120 1.921960 2.475971 3.068858 35 H 4.904642 2.737497 2.167646 1.093602 2.154212 36 H 8.124705 5.740385 5.871774 4.948579 5.669388 37 H 8.619696 6.560819 6.817922 6.309391 7.041056 38 H 10.091692 8.347259 8.553590 8.271849 8.857519 39 H 8.604035 7.281122 6.931224 7.069760 7.210099 40 H 6.826537 5.136095 4.615972 4.607004 4.786422 41 H 4.003455 3.821818 2.723783 3.860114 3.813781 42 H 5.520009 6.128683 5.434352 6.172797 6.059309 43 H 5.007386 5.073218 4.697539 5.095314 5.349520 44 H 2.723467 1.091316 2.188169 2.813052 4.223481 45 H 3.300827 1.091453 2.176489 2.731044 4.174186 46 H 6.060771 4.218440 2.781335 2.167862 1.092443 47 H 6.834325 4.708121 3.511275 2.170684 1.092973 48 H 5.862043 4.237243 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735481 6.607680 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719644 3.026246 2.501490 3.716134 1.402242 22 C 5.975443 4.403589 3.772378 2.451177 2.423296 23 C 6.322856 5.203690 4.267625 1.428957 2.798838 24 C 5.540658 4.941973 3.762319 2.451604 2.423591 25 C 4.157491 3.762154 2.485095 3.717190 1.401621 26 C 3.860761 6.240898 5.750921 10.286366 6.758527 27 C 4.869058 7.231766 6.548130 10.520073 7.364670 28 C 6.123422 8.524277 7.900751 11.855023 8.744372 29 C 6.573608 8.983661 8.547366 12.904735 9.541988 30 C 5.868579 8.213060 7.959340 12.724444 9.089802 31 C 4.527046 6.851255 6.606909 11.483766 7.761480 32 H 6.758532 7.930709 7.043819 8.882597 7.136760 33 H 5.722537 7.619959 7.213240 11.281434 8.075560 34 H 2.430955 4.179085 3.163856 7.097584 3.775255 35 H 2.118737 4.261009 4.330079 9.797715 5.699552 36 H 3.489918 1.080586 2.214890 6.603705 2.938923 37 H 4.826185 2.738209 2.728271 4.581821 2.162382 38 H 6.863468 5.067060 4.646696 2.673227 3.406842 39 H 6.182877 5.881433 4.632026 2.674418 3.407154 40 H 3.778455 4.032854 2.685236 4.591847 2.151397 41 H 4.886263 7.128790 6.269242 9.755603 6.899048 42 H 7.638088 10.050612 9.624049 13.922552 10.612540 43 H 6.513909 8.773873 8.661447 13.618664 9.866636 44 H 3.379838 5.135992 5.003894 9.876005 6.124077 45 H 2.551910 3.918830 3.530727 8.121782 4.475400 46 H 2.763979 4.793458 4.183916 8.566036 5.079268 47 H 2.689684 4.480809 4.392784 9.428150 5.578143 48 H 3.434282 5.703986 5.399763 10.234437 6.521948 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426822 1.400862 0.000000 25 C 2.414528 2.788912 2.410298 1.385654 0.000000 26 C 8.032243 9.073193 9.026370 7.917278 6.706590 27 C 8.697551 9.605098 9.358697 8.136152 7.051338 28 C 10.080344 10.988209 10.717692 9.473464 8.413030 29 C 10.841520 11.849038 11.704910 10.515447 9.373695 30 C 10.323874 11.431265 11.449936 10.355117 9.124469 31 C 8.970075 10.101220 10.181091 9.138493 7.876142 32 H 7.917225 8.365081 8.089118 7.319540 6.812193 33 H 9.096715 10.059794 10.113537 9.206238 8.149369 34 H 5.106738 6.000207 5.844640 4.726423 3.533596 35 H 6.800751 8.070075 8.397957 7.541055 6.166348 36 H 2.928521 4.248985 5.272020 5.286245 4.290058 37 H 1.085087 2.132821 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158354 3.409018 3.873519 39 H 3.873716 3.409324 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394009 2.142933 1.084233 41 H 8.249600 9.042499 8.664813 7.390231 6.406726 42 H 11.918932 12.915460 12.742529 11.532547 10.412706 43 H 11.054207 12.213807 12.315568 11.266719 10.003455 44 H 7.090848 8.248144 8.557972 7.779333 6.543242 45 H 5.418950 6.518604 6.814162 6.092901 4.902414 46 H 6.434521 7.421077 7.300053 6.144433 4.914843 47 H 6.773554 7.929203 8.084590 7.121570 5.810532 48 H 7.826557 8.928639 8.928148 7.816270 6.534867 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395957 2.380279 2.723385 2.395500 1.384939 32 H 5.626312 5.611804 6.434426 7.199643 7.211712 33 H 3.139098 3.651134 4.059754 4.058448 3.593007 34 H 3.193686 3.609098 4.993779 5.875527 5.632160 35 H 2.761125 4.038796 4.995882 5.052048 4.099009 36 H 7.294957 8.307920 9.595262 10.023947 9.208580 37 H 8.336520 9.142937 10.512577 11.159991 10.517926 38 H 10.052521 10.629919 12.015178 12.846569 12.382701 39 H 8.139614 8.173586 9.456801 10.591383 10.572996 40 H 5.885306 6.113584 7.452947 8.462801 8.305598 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411440 3.870182 3.380227 2.164331 1.084430 44 H 2.738363 3.986808 4.924686 4.980569 4.046574 45 H 3.459716 4.486824 5.711446 6.134234 5.429872 46 H 3.321294 3.651950 4.734084 5.439963 5.222891 47 H 4.004648 4.723699 5.636633 5.958200 5.404406 48 H 2.663041 3.187351 3.924803 4.234177 3.847355 31 32 33 34 35 31 C 0.000000 32 H 6.474737 0.000000 33 H 3.096640 4.161173 0.000000 34 H 4.431781 5.006265 4.955059 0.000000 35 H 2.827928 7.117711 4.774109 3.479570 0.000000 36 H 7.848875 8.734539 8.544512 5.221369 5.204331 37 H 9.140927 8.379620 9.278425 5.636650 6.814502 38 H 11.036704 9.124245 10.903823 7.024765 8.939320 39 H 9.433604 7.367307 9.477124 5.013456 8.079082 40 H 7.116504 6.442523 7.555991 2.745180 5.623869 41 H 3.368759 5.269164 4.209914 3.169423 4.519594 42 H 3.389588 7.981364 4.825462 6.929592 6.059129 43 H 2.135596 8.002027 4.102808 6.553201 4.570972 44 H 2.802976 5.152988 2.684237 3.639715 2.561258 45 H 4.102921 4.594124 3.789911 2.552691 3.023438 46 H 4.246936 7.399137 6.235512 2.645291 3.062039 47 H 4.425975 8.583119 6.822669 3.878723 2.513590 48 H 3.064515 7.871964 5.722038 3.742020 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306244 0.000000 38 H 4.708678 2.457353 0.000000 39 H 6.300844 4.958543 4.304358 0.000000 40 H 4.762378 4.299319 4.957738 2.473261 0.000000 41 H 8.205809 8.805899 10.089067 7.325682 5.423865 42 H 11.086976 12.243171 13.918260 11.567081 9.481699 43 H 9.720076 11.164941 13.133946 11.536931 9.226442 44 H 6.026925 7.105287 9.057709 8.292740 6.097812 45 H 4.824237 5.524298 7.339405 6.662783 4.587178 46 H 5.804912 6.869984 8.446139 6.371968 4.036486 47 H 5.371505 6.958576 8.857947 7.541246 5.154872 48 H 6.700667 8.106391 9.918053 8.081844 5.697024 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953017 2.522813 0.000000 44 H 4.472759 5.980395 4.525142 0.000000 45 H 4.562841 7.193157 6.080593 1.772827 0.000000 46 H 3.490855 6.395503 6.058337 4.762405 4.401566 47 H 4.892013 6.872576 5.984581 4.908073 4.821360 48 H 3.550090 5.131430 4.545192 4.413757 4.734835 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305670 0.0724290 0.0656209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9869114909 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" 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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3104. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 2745 2728. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3104. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2405 71. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 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 -0.000000069 0.000000003 -0.000000120 2 9 0.000000170 0.000000716 0.000000397 3 9 0.000000120 0.000000839 0.000000171 4 8 0.000000025 0.000000110 -0.000000043 5 7 0.000000147 -0.000000108 0.000000566 6 7 0.000000159 -0.000000132 0.000000333 7 7 0.000000571 -0.000000069 0.000000885 8 7 -0.000000129 -0.000000190 -0.000000381 9 7 -0.000000456 -0.000001477 -0.000000812 10 6 0.000000332 -0.000000185 0.000000642 11 6 0.000000252 0.000000028 0.000000725 12 6 0.000000154 0.000000178 0.000000361 13 6 -0.000000040 0.000000320 0.000000055 14 6 -0.000000080 0.000000304 -0.000000085 15 6 -0.000000069 0.000000576 -0.000000253 16 6 0.000000096 0.000000171 0.000000001 17 6 -0.000000251 -0.000000279 -0.000000202 18 6 -0.000000093 -0.000000159 -0.000000392 19 6 -0.000000356 -0.000001324 -0.000000668 20 6 -0.000000189 -0.000000636 -0.000000386 21 6 -0.000000224 -0.000000808 -0.000000331 22 6 -0.000000275 -0.000001100 -0.000000509 23 6 -0.000000298 -0.000001069 -0.000000585 24 6 -0.000000252 -0.000000818 -0.000000502 25 6 -0.000000274 -0.000000583 -0.000000534 26 6 0.000000126 0.000000502 0.000000255 27 6 0.000000037 0.000000581 0.000000198 28 6 0.000000120 0.000000829 0.000000239 29 6 0.000000219 0.000000992 0.000000384 30 6 0.000000243 0.000000964 0.000000421 31 6 0.000000270 0.000000697 0.000000357 32 1 0.000000260 -0.000000433 0.000000629 33 1 0.000000323 0.000000343 0.000000691 34 1 0.000000034 -0.000000098 -0.000000075 35 1 0.000000029 0.000000428 0.000000073 36 1 -0.000000175 -0.000000403 -0.000000294 37 1 -0.000000201 -0.000000832 -0.000000340 38 1 -0.000000298 -0.000001245 -0.000000527 39 1 -0.000000326 -0.000000814 -0.000000649 40 1 -0.000000224 -0.000000373 -0.000000480 41 1 0.000000059 0.000000404 0.000000046 42 1 0.000000242 0.000001186 0.000000435 43 1 0.000000291 0.000001114 0.000000531 44 1 0.000000231 0.000000242 0.000000486 45 1 0.000000154 -0.000000085 0.000000277 46 1 -0.000000163 0.000000405 -0.000000382 47 1 -0.000000154 0.000000571 -0.000000389 48 1 -0.000000068 0.000000718 -0.000000220 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001477 RMS 0.000000480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000207 RMS 0.000000047 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= 3.68D-11 DEPred=-1.02D-11 R=-3.61D+00 Trust test=-3.61D+00 RLast= 6.53D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 ITU= -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00202 0.00320 0.00324 0.00407 0.00725 Eigenvalues --- 0.00937 0.00983 0.01269 0.01395 0.01635 Eigenvalues --- 0.01803 0.01888 0.02041 0.02077 0.02078 Eigenvalues --- 0.02139 0.02146 0.02168 0.02184 0.02189 Eigenvalues --- 0.02195 0.02211 0.02219 0.02221 0.02237 Eigenvalues --- 0.02243 0.02263 0.02267 0.02298 0.02412 Eigenvalues --- 0.02440 0.02499 0.03163 0.04522 0.04717 Eigenvalues --- 0.04827 0.05027 0.05383 0.05537 0.05605 Eigenvalues --- 0.05665 0.05850 0.06195 0.06651 0.07131 Eigenvalues --- 0.07361 0.08479 0.08641 0.09732 0.12686 Eigenvalues --- 0.15048 0.15339 0.15694 0.15869 0.15949 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16008 Eigenvalues --- 0.16016 0.16043 0.16122 0.16751 0.17992 Eigenvalues --- 0.19013 0.19376 0.20546 0.21698 0.22109 Eigenvalues --- 0.22263 0.22923 0.23149 0.23383 0.23865 Eigenvalues --- 0.24234 0.24525 0.24660 0.24924 0.24988 Eigenvalues --- 0.25013 0.25140 0.25708 0.25769 0.26669 Eigenvalues --- 0.27470 0.27841 0.29486 0.29848 0.30728 Eigenvalues --- 0.32235 0.33426 0.34453 0.34462 0.34552 Eigenvalues --- 0.34579 0.34683 0.34788 0.34837 0.35334 Eigenvalues --- 0.35419 0.35455 0.35457 0.35491 0.35496 Eigenvalues --- 0.35660 0.35846 0.35970 0.36488 0.36715 Eigenvalues --- 0.39850 0.40413 0.41108 0.41791 0.42415 Eigenvalues --- 0.42982 0.43911 0.45499 0.45854 0.46683 Eigenvalues --- 0.46906 0.46929 0.47243 0.47563 0.47662 Eigenvalues --- 0.48052 0.48226 0.49196 0.51595 0.52489 Eigenvalues --- 0.52670 0.54230 0.54297 0.56485 0.59590 Eigenvalues --- 0.63806 0.68046 1.26533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-3.85697021D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01683200D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002269 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 0.00000 0.00000 -0.00000 -0.00000 3.27903 R2 3.23777 -0.00000 0.00000 -0.00000 -0.00000 3.23777 R3 2.55707 0.00000 0.00000 -0.00000 -0.00000 2.55707 R4 2.53667 0.00000 0.00000 0.00000 0.00000 2.53667 R5 2.64916 0.00000 0.00000 0.00000 0.00000 2.64916 R6 1.84578 0.00000 0.00000 -0.00000 -0.00000 1.84578 R7 2.54818 -0.00000 0.00000 -0.00000 -0.00000 2.54818 R8 2.54156 0.00000 0.00000 -0.00000 -0.00000 2.54156 R9 2.72919 -0.00000 0.00000 0.00000 0.00000 2.72919 R10 2.49586 0.00000 0.00000 0.00000 0.00000 2.49586 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49618 0.00000 0.00000 0.00000 0.00000 2.49618 R13 2.46433 -0.00000 0.00000 -0.00000 -0.00000 2.46433 R14 2.60306 -0.00000 0.00000 -0.00000 -0.00000 2.60306 R15 2.19649 -0.00000 0.00000 0.00000 0.00000 2.19649 R16 2.04433 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2.64868 R35 2.61651 0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05052 0.00000 0.00000 -0.00000 -0.00000 2.05052 R37 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64725 -0.00000 0.00000 -0.00000 -0.00000 2.64725 R40 2.61851 0.00000 0.00000 0.00000 0.00000 2.61851 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 2.63625 -0.00000 0.00000 -0.00000 -0.00000 2.63625 R44 2.63798 -0.00000 0.00000 -0.00000 -0.00000 2.63798 R45 2.61936 -0.00000 0.00000 -0.00000 -0.00000 2.61936 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61876 -0.00000 0.00000 0.00000 0.00000 2.61876 R48 2.62818 -0.00000 0.00000 -0.00000 -0.00000 2.62818 R49 2.04873 -0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61715 0.00000 0.00000 0.00000 0.00000 2.61715 R51 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56465 -0.00000 0.00000 0.00000 0.00000 1.56465 A2 1.85758 0.00000 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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=-1.115456D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963931 7.975233 6.692538 2 9 0 -2.001262 10.812197 2.800645 3 9 0 2.380787 9.369806 -0.041610 4 8 0 1.081693 8.427958 4.472778 5 7 0 1.113062 11.199952 5.092890 6 7 0 2.115471 10.928006 5.952836 7 7 0 2.702500 12.609286 4.559577 8 7 0 -0.488442 7.381190 6.490048 9 7 0 3.763523 4.213867 11.973989 10 6 0 3.041952 11.797872 5.593186 11 6 0 1.480436 12.199209 4.271078 12 6 0 -0.110830 10.433502 5.113687 13 6 0 -0.055748 9.193712 4.181044 14 6 0 -1.351872 8.340596 4.376923 15 6 0 -1.362351 7.116078 3.454841 16 6 0 -1.474215 7.892843 5.806631 17 6 0 -2.183561 7.277736 8.049043 18 6 0 -0.863940 7.032998 7.768804 19 6 0 2.979742 4.694533 11.262890 20 6 0 0.123598 6.439556 8.679948 21 6 0 -0.114774 6.363649 10.059694 22 6 0 0.815693 5.790160 10.909668 23 6 0 2.015254 5.284745 10.389201 24 6 0 2.268879 5.362437 9.013681 25 6 0 1.328765 5.935268 8.172201 26 6 0 0.065413 9.648017 2.731833 27 6 0 1.181925 9.294127 1.974004 28 6 0 1.294464 9.726219 0.661787 29 6 0 0.328216 10.510798 0.052514 30 6 0 -0.790363 10.871020 0.796337 31 6 0 -0.900857 10.438657 2.107409 32 1 0 3.995472 11.851800 6.101328 33 1 0 0.834206 12.593221 3.499011 34 1 0 0.907116 7.988422 5.327388 35 1 0 -2.211779 8.973384 4.140055 36 1 0 -2.733604 7.070139 8.955697 37 1 0 -1.028478 6.771450 10.479521 38 1 0 0.624279 5.738269 11.976020 39 1 0 3.197560 4.971629 8.611798 40 1 0 1.519908 5.989501 7.106328 41 1 0 1.956950 8.682328 2.418511 42 1 0 0.450733 10.829923 -0.976326 43 1 0 -1.578965 11.482782 0.372259 44 1 0 -0.940221 11.085501 4.834442 45 1 0 -0.254947 10.108843 6.145722 46 1 0 -0.479322 6.499206 3.636944 47 1 0 -2.254902 6.511471 3.634827 48 1 0 -1.362592 7.423915 2.406346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911407 0.000000 3 F 8.709741 5.418604 0.000000 4 O 4.636741 4.240901 4.791077 0.000000 5 N 5.438708 3.886355 5.596397 2.840681 0.000000 6 N 5.921684 5.186252 6.199336 3.083748 1.348438 7 N 7.624461 5.333736 5.636368 4.485314 2.190196 8 N 2.553808 5.260430 7.406053 2.762322 4.370332 9 N 9.343459 12.685461 13.148014 9.012155 10.157747 10 C 7.203594 5.848405 6.171188 4.056383 2.080486 11 C 6.592255 4.025940 5.235975 3.797632 1.344936 12 C 4.083631 3.011197 5.823804 2.419728 1.444226 13 C 4.031106 2.882710 4.878373 1.401878 2.494509 14 C 2.845048 3.002527 5.874985 2.437019 3.842451 15 C 3.712935 3.807555 5.596030 2.954756 5.048653 16 C 1.735187 4.223311 7.158518 2.932265 4.259154 17 C 1.713355 6.330192 9.522011 4.977406 5.915263 18 C 2.540889 6.344954 8.774480 4.073719 5.332218 19 C 8.184030 11.569174 12.247801 7.977886 9.158267 20 C 3.980067 7.628972 9.473481 4.750997 6.042134 21 C 4.696024 8.720218 10.830565 6.075075 7.040351 22 C 6.069950 9.945469 11.627290 6.961486 7.949162 23 C 6.759906 10.211332 11.208173 6.764272 7.990903 24 C 6.292592 9.302462 9.903021 5.605946 7.126366 25 C 4.977760 7.982927 8.964903 4.467693 6.102915 26 C 5.259497 2.373014 3.623582 2.356324 3.013413 27 C 6.418112 3.622230 2.346423 2.646539 3.655730 28 C 7.587478 4.076257 1.342347 4.031675 4.673272 29 C 7.833086 3.615181 2.350270 4.944157 5.147456 30 C 6.919188 2.342432 3.607214 4.794722 4.710795 31 C 5.598941 1.353145 4.065700 3.683529 3.680834 32 H 7.988153 6.923590 6.819325 4.781733 3.122521 33 H 6.778662 3.420473 5.031731 4.284726 2.135278 34 H 4.104730 4.776693 5.736381 0.976743 3.226658 35 H 2.842042 2.284638 6.223756 3.354870 4.113401 36 H 2.448293 7.240442 10.601746 6.041253 6.839114 37 H 4.419990 8.731499 11.360842 6.578586 7.294766 38 H 6.767159 10.808594 12.676624 7.983877 8.800361 39 H 7.118228 9.742150 9.741281 5.792632 7.451164 40 H 4.921297 7.361789 7.953653 3.615756 5.600737 41 H 6.556093 4.511077 2.589297 2.247396 3.768670 42 H 8.866829 4.503122 2.594368 5.988345 6.116452 43 H 7.359820 2.554423 4.507282 5.764139 5.441632 44 H 4.149902 2.310158 6.143989 3.358791 2.072647 45 H 3.491402 3.838471 6.765822 2.722264 2.042161 46 H 4.205781 4.649472 5.472872 2.618296 5.172280 47 H 3.463368 4.388216 6.570836 3.938014 5.954073 48 H 4.608653 3.470422 4.877690 3.354516 5.254030 6 7 8 9 10 6 N 0.000000 7 N 2.261078 0.000000 8 N 4.432703 6.421978 0.000000 9 N 9.167880 11.250881 7.627892 0.000000 10 C 1.320751 1.357191 5.724955 9.937426 0.000000 11 C 2.201712 1.320922 5.658057 11.327533 2.085035 12 C 2.430045 3.599430 3.369505 10.037839 3.468639 13 C 3.295635 4.406514 2.967146 10.005782 4.286203 14 C 4.604418 5.890077 2.476140 10.045525 5.721691 15 C 5.732890 6.922340 3.169619 10.357282 6.774187 16 C 4.703130 6.422221 1.304069 8.888479 5.974159 17 C 6.016663 8.029657 2.305341 7.756307 7.332725 18 C 5.229313 7.356196 1.377481 6.858899 6.534013 19 C 8.234065 10.375672 6.482780 1.162331 9.088830 20 C 5.617017 7.854537 2.461083 5.390125 6.837868 21 C 6.532506 8.786143 3.730602 4.829831 7.710084 22 C 7.256519 9.507059 4.874955 3.508159 8.325492 23 C 7.178981 9.386465 5.085958 2.591288 8.153324 24 C 6.353571 8.517270 4.248165 3.509500 7.328864 25 C 5.520138 7.712374 2.867502 4.831652 6.629966 26 C 4.026906 4.366232 4.423736 11.341228 4.654997 27 C 4.401383 4.470751 5.181130 11.509708 4.777752 28 C 5.487581 5.048505 6.530432 12.823735 5.627091 29 C 6.179170 5.509490 7.204389 13.913095 6.302377 30 C 5.919172 5.420667 6.684939 13.783884 6.209304 31 C 4.911721 4.869182 5.359638 12.563990 5.435425 32 H 2.099964 2.150013 6.343732 9.637425 1.081812 33 H 3.230454 2.148390 6.153126 12.272722 3.145201 34 H 3.239207 5.016505 1.915226 8.159879 4.374938 35 H 5.082500 6.127472 3.320759 10.942017 6.139301 36 H 6.885771 8.919600 3.349169 7.712394 8.186269 37 H 6.903061 9.112972 4.071770 5.633644 8.106145 38 H 8.089237 10.321506 5.833800 3.489793 9.127129 39 H 6.612067 8.660218 4.888192 3.492684 7.465509 40 H 5.106278 7.190689 2.519935 5.646308 6.192204 41 H 4.190424 4.534424 4.924461 10.702243 4.578471 42 H 7.127009 6.235608 8.277835 14.915006 7.128101 43 H 6.715613 6.093733 7.445779 14.696238 6.979271 44 H 3.257739 3.958142 4.082531 10.968942 4.115929 45 H 2.515375 4.185040 2.759198 9.212358 3.745352 46 H 5.631215 6.950418 2.986333 9.629685 6.655983 47 H 6.631674 7.912922 3.468297 10.537648 7.735494 48 H 6.078911 6.931770 4.176432 11.319066 6.977639 11 12 13 14 15 11 C 0.000000 12 C 2.521872 0.000000 13 C 3.376534 1.552397 0.000000 14 C 4.787700 2.542296 1.564006 0.000000 15 C 5.880978 3.914509 2.559521 1.532902 0.000000 16 C 5.443590 2.965458 2.519293 1.503169 2.479273 17 C 7.205470 4.782404 4.812480 3.912269 4.669819 18 C 6.664827 4.379526 4.265428 3.667799 4.343454 19 C 10.365978 8.961032 8.922407 8.914774 9.256526 20 C 7.379210 5.359550 5.278037 4.930212 5.474255 21 C 8.372964 6.405209 6.524666 6.142689 6.763629 22 C 9.251414 7.484148 7.590649 7.340288 7.878857 23 C 9.248095 7.672091 7.623010 7.538120 7.927632 24 C 8.357952 6.825589 6.590670 6.593846 6.867445 25 C 7.380970 5.626815 5.335135 5.232165 5.557869 26 C 3.298507 2.514215 1.523577 2.534634 2.995324 27 C 3.715530 3.581480 2.532379 3.619857 3.661983 28 C 4.379183 4.721707 3.806811 4.767104 4.655390 29 C 4.687710 5.080769 4.350507 5.121815 5.094897 30 C 4.358261 4.392346 3.848281 4.420286 4.636205 31 C 3.667637 3.108356 2.562043 3.123455 3.614980 32 H 3.129842 4.455190 5.212035 6.625422 7.624777 33 H 1.081178 2.857386 3.579643 4.861531 5.901348 34 H 4.378951 2.657122 1.921961 2.475972 3.068859 35 H 4.904647 2.737497 2.167647 1.093602 2.154212 36 H 8.124725 5.740401 5.871779 4.948578 5.669380 37 H 8.619743 6.560859 6.817944 6.309398 7.041049 38 H 10.091723 8.347287 8.553605 8.271853 8.857514 39 H 8.603968 7.281091 6.931203 7.069756 7.210109 40 H 6.826468 5.136056 4.615945 4.606997 4.786435 41 H 4.003438 3.821819 2.723783 3.860112 3.813775 42 H 5.520008 6.128684 5.434352 6.172796 6.059303 43 H 5.007394 5.073219 4.697539 5.095315 5.349517 44 H 2.723473 1.091316 2.188170 2.813057 4.223484 45 H 3.300829 1.091452 2.176489 2.731043 4.174186 46 H 6.060760 4.218441 2.781335 2.167862 1.092443 47 H 6.834320 4.708121 3.511274 2.170683 1.092973 48 H 5.862036 4.237242 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735481 6.607681 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719646 3.026244 2.501491 3.716134 1.402242 22 C 5.975445 4.403588 3.772379 2.451177 2.423296 23 C 6.322856 5.203691 4.267626 1.428957 2.798839 24 C 5.540656 4.941975 3.762320 2.451604 2.423591 25 C 4.157489 3.762157 2.485095 3.717191 1.401621 26 C 3.860761 6.240901 5.750921 10.286362 6.758527 27 C 4.869056 7.231765 6.548127 10.520067 7.364667 28 C 6.123420 8.524276 7.900749 11.855016 8.744369 29 C 6.573607 8.983663 8.547365 12.904730 9.541986 30 C 5.868580 8.213065 7.959341 12.724441 9.089803 31 C 4.527047 6.851260 6.606911 11.483764 7.761481 32 H 6.758525 7.930707 7.043807 8.882561 7.136741 33 H 5.722540 7.619979 7.213245 11.281418 8.075559 34 H 2.430955 4.179087 3.163856 7.097582 3.775254 35 H 2.118737 4.261010 4.330079 9.797715 5.699552 36 H 3.489918 1.080586 2.214891 6.603708 2.938925 37 H 4.826189 2.738205 2.728272 4.581820 2.162382 38 H 6.863470 5.067058 4.646696 2.673227 3.406842 39 H 6.182874 5.881436 4.632026 2.674419 3.407154 40 H 3.778451 4.032858 2.685236 4.591847 2.151397 41 H 4.886260 7.128787 6.269238 9.755595 6.899043 42 H 7.638087 10.050613 9.624048 13.922546 10.612538 43 H 6.513910 8.773879 8.661449 13.618662 9.866637 44 H 3.379848 5.136013 5.003906 9.876007 6.124086 45 H 2.551912 3.918846 3.530735 8.121784 4.475407 46 H 2.763978 4.793450 4.183914 8.566039 5.079268 47 H 2.689683 4.480799 4.392781 9.428155 5.578143 48 H 3.434282 5.703980 5.399761 10.234440 6.521948 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426822 1.400862 0.000000 25 C 2.414528 2.788911 2.410298 1.385655 0.000000 26 C 8.032253 9.073201 9.026367 7.917265 6.706577 27 C 8.697558 9.605103 9.358692 8.136136 7.051322 28 C 10.080351 10.988214 10.717686 9.473448 8.413014 29 C 10.841528 11.849044 11.704906 10.515432 9.373680 30 C 10.323885 11.431274 11.449934 10.355104 9.124457 31 C 8.970087 10.101230 10.181090 9.138481 7.876130 32 H 7.917234 8.365083 8.089087 7.319478 6.812136 33 H 9.096741 10.059812 10.113526 9.206199 8.149333 34 H 5.106747 6.000214 5.844638 4.726410 3.533580 35 H 6.800755 8.070078 8.397957 7.541052 6.166344 36 H 2.928517 4.248983 5.272022 5.286251 4.290063 37 H 1.085087 2.132821 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158354 3.409018 3.873519 39 H 3.873716 3.409324 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394009 2.142933 1.084233 41 H 8.249605 9.042502 8.664806 7.390213 6.406707 42 H 11.918940 12.915466 12.742524 11.532532 10.412691 43 H 11.054219 12.213817 12.315567 11.266707 10.003444 44 H 7.090875 8.248166 8.557976 7.779320 6.543228 45 H 5.418977 6.518626 6.814166 6.092886 4.902397 46 H 6.434516 7.421074 7.300055 6.144442 4.914851 47 H 6.773545 7.929196 8.084593 7.121583 5.810545 48 H 7.826554 8.928638 8.928150 7.816275 6.534872 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395956 2.380279 2.723385 2.395500 1.384939 32 H 5.626324 5.611822 6.434450 7.199667 7.211732 33 H 3.139081 3.651106 4.059726 4.058429 3.593000 34 H 3.193685 3.609095 4.993777 5.875525 5.632160 35 H 2.761127 4.038796 4.995883 5.052050 4.099011 36 H 7.294960 8.307920 9.595262 10.023949 9.208585 37 H 8.336540 9.142953 10.512593 11.160009 10.517947 38 H 10.052534 10.629930 12.015188 12.846582 12.382715 39 H 8.139591 8.173560 9.456774 10.591358 10.572974 40 H 5.885279 6.113554 7.452919 8.462774 8.305574 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910986 3.405548 2.147896 1.084142 2.164335 43 H 3.411440 3.870182 3.380227 2.164331 1.084429 44 H 2.738362 3.986807 4.924685 4.980568 4.046573 45 H 3.459715 4.486824 5.711446 6.134234 5.429871 46 H 3.321291 3.651943 4.734077 5.439956 5.222886 47 H 4.004645 4.723694 5.636627 5.958195 5.404402 48 H 2.663037 3.187346 3.924797 4.234171 3.847350 31 32 33 34 35 31 C 0.000000 32 H 6.474751 0.000000 33 H 3.096634 4.161173 0.000000 34 H 4.431781 5.006258 4.955043 0.000000 35 H 2.827931 7.117713 4.774115 3.479571 0.000000 36 H 7.848881 8.734540 8.544538 5.221371 5.204331 37 H 9.140949 8.379654 9.278476 5.636667 6.814509 38 H 11.036719 9.124264 10.903857 7.024777 8.939325 39 H 9.433584 7.367216 9.477061 5.013435 8.079077 40 H 7.116480 6.442437 7.555927 2.745146 5.623862 41 H 3.368759 5.269180 4.209883 3.169420 4.519594 42 H 3.389588 7.981390 4.825444 6.929590 6.059130 43 H 2.135596 8.002046 4.102809 6.553201 4.570975 44 H 2.802975 5.152988 2.684248 3.639718 2.561264 45 H 4.102920 4.594119 3.789916 2.552694 3.023435 46 H 4.246933 7.399138 6.235495 2.645293 3.062039 47 H 4.425973 8.583118 6.822662 3.878724 2.513589 48 H 3.064512 7.871969 5.722024 3.742022 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306232 0.000000 38 H 4.708674 2.457352 0.000000 39 H 6.300851 4.958543 4.304358 0.000000 40 H 4.762385 4.299319 4.957738 2.473261 0.000000 41 H 8.205806 8.805913 10.089076 7.325654 5.423832 42 H 11.086978 12.243190 13.918273 11.567056 9.481673 43 H 9.720083 11.164964 13.133962 11.536910 9.226420 44 H 6.026948 7.105332 9.057742 8.292713 6.097780 45 H 4.824255 5.524342 7.339437 6.662756 4.587141 46 H 5.804903 6.869975 8.446132 6.371981 4.036503 47 H 5.371492 6.958559 8.857936 7.541266 5.154897 48 H 6.700660 8.106386 9.918050 8.081852 5.697033 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953017 2.522812 0.000000 44 H 4.472758 5.980393 4.525141 0.000000 45 H 4.562843 7.193157 6.080592 1.772827 0.000000 46 H 3.490848 6.395496 6.058333 4.762408 4.401567 47 H 4.892008 6.872570 5.984578 4.908077 4.821359 48 H 3.550086 5.131423 4.545187 4.413758 4.734834 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305667 0.0724292 0.0656209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9870997273 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= -0.000017 -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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 380. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 3139 1656. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 380. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2600 479. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 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 -0.000000053 0.000000071 -0.000000025 2 9 0.000000229 0.000000687 0.000000415 3 9 0.000000105 0.000000869 0.000000169 4 8 0.000000041 0.000000117 -0.000000166 5 7 0.000000208 0.000000009 0.000000462 6 7 0.000000279 -0.000000282 0.000000690 7 7 0.000000197 -0.000000043 0.000000776 8 7 -0.000000141 0.000000003 -0.000000205 9 7 -0.000000490 -0.000001474 -0.000000835 10 6 0.000000241 -0.000000331 0.000000459 11 6 0.000000386 0.000000250 0.000000709 12 6 0.000000296 0.000000015 0.000000284 13 6 0.000000153 0.000000321 0.000000174 14 6 0.000000086 0.000000276 -0.000000031 15 6 -0.000000168 0.000000486 -0.000000253 16 6 -0.000000109 -0.000000043 -0.000000232 17 6 -0.000000065 -0.000000182 -0.000000368 18 6 -0.000000203 -0.000000545 -0.000000037 19 6 -0.000000050 -0.000001492 -0.000000420 20 6 -0.000000202 -0.000000521 -0.000000399 21 6 -0.000000254 -0.000000805 -0.000000586 22 6 -0.000000410 -0.000000946 -0.000000484 23 6 -0.000000443 -0.000001003 -0.000000618 24 6 -0.000000369 -0.000000796 -0.000000855 25 6 -0.000000269 -0.000000553 -0.000000429 26 6 0.000000146 0.000000550 0.000000148 27 6 0.000000161 0.000000553 0.000000109 28 6 0.000000097 0.000000815 0.000000210 29 6 0.000000264 0.000001017 0.000000358 30 6 0.000000241 0.000000954 0.000000453 31 6 0.000000088 0.000000771 0.000000266 32 1 0.000000272 -0.000000439 0.000000656 33 1 0.000000376 0.000000334 0.000000801 34 1 -0.000000156 -0.000000018 0.000000071 35 1 0.000000081 0.000000532 0.000000058 36 1 -0.000000117 -0.000000383 -0.000000287 37 1 -0.000000157 -0.000000804 -0.000000318 38 1 -0.000000259 -0.000001234 -0.000000462 39 1 -0.000000291 -0.000000886 -0.000000617 40 1 -0.000000230 -0.000000467 -0.000000439 41 1 0.000000008 0.000000456 0.000000053 42 1 0.000000255 0.000001185 0.000000438 43 1 0.000000284 0.000001111 0.000000540 44 1 0.000000215 0.000000218 0.000000437 45 1 0.000000095 -0.000000046 0.000000345 46 1 -0.000000144 0.000000429 -0.000000386 47 1 -0.000000156 0.000000551 -0.000000408 48 1 -0.000000068 0.000000714 -0.000000226 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001492 RMS 0.000000484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000364 RMS 0.000000064 Search for a local minimum. Step number 29 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 29 DE= -5.00D-11 DEPred=-1.12D-11 R= 4.48D+00 Trust test= 4.48D+00 RLast= 6.91D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 ITU= 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00204 0.00295 0.00326 0.00405 0.00743 Eigenvalues --- 0.00954 0.00977 0.01277 0.01378 0.01634 Eigenvalues --- 0.01803 0.01892 0.02044 0.02077 0.02078 Eigenvalues --- 0.02139 0.02148 0.02169 0.02184 0.02189 Eigenvalues --- 0.02195 0.02210 0.02220 0.02222 0.02237 Eigenvalues --- 0.02243 0.02263 0.02267 0.02301 0.02415 Eigenvalues --- 0.02439 0.02499 0.03167 0.04531 0.04720 Eigenvalues --- 0.04853 0.05027 0.05396 0.05541 0.05605 Eigenvalues --- 0.05611 0.05904 0.06267 0.06654 0.07111 Eigenvalues --- 0.07379 0.08484 0.08639 0.09734 0.12675 Eigenvalues --- 0.15048 0.15329 0.15740 0.15881 0.15951 Eigenvalues --- 0.15995 0.16001 0.16001 0.16005 0.16007 Eigenvalues --- 0.16015 0.16042 0.16123 0.16747 0.18116 Eigenvalues --- 0.19031 0.19378 0.20456 0.21794 0.22114 Eigenvalues --- 0.22301 0.22921 0.23137 0.23385 0.23859 Eigenvalues --- 0.24210 0.24513 0.24665 0.24920 0.24987 Eigenvalues --- 0.25014 0.25145 0.25727 0.25782 0.26624 Eigenvalues --- 0.27440 0.27826 0.29481 0.29836 0.30694 Eigenvalues --- 0.32272 0.33439 0.34453 0.34468 0.34553 Eigenvalues --- 0.34577 0.34687 0.34792 0.34850 0.35334 Eigenvalues --- 0.35419 0.35456 0.35460 0.35492 0.35495 Eigenvalues --- 0.35660 0.35846 0.35973 0.36496 0.36812 Eigenvalues --- 0.39868 0.40510 0.41162 0.41830 0.42412 Eigenvalues --- 0.42963 0.43967 0.45500 0.45753 0.46667 Eigenvalues --- 0.46910 0.46939 0.47284 0.47560 0.47663 Eigenvalues --- 0.48049 0.48214 0.49143 0.51600 0.52520 Eigenvalues --- 0.52637 0.54272 0.54294 0.56490 0.59558 Eigenvalues --- 0.63719 0.68134 1.26588 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-7.32735574D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.03832016D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003409 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 0.00000 0.00000 0.00000 0.00000 3.27903 R2 3.23777 -0.00000 0.00000 0.00000 0.00000 3.23777 R3 2.55707 -0.00000 0.00000 0.00000 0.00000 2.55707 R4 2.53667 -0.00000 0.00000 0.00000 0.00000 2.53667 R5 2.64916 -0.00000 0.00000 -0.00000 -0.00000 2.64916 R6 1.84578 0.00000 0.00000 0.00000 0.00000 1.84578 R7 2.54818 0.00000 0.00000 0.00000 0.00000 2.54818 R8 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R9 2.72919 -0.00000 0.00000 -0.00000 -0.00000 2.72919 R10 2.49586 -0.00000 0.00000 -0.00000 -0.00000 2.49586 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49618 -0.00000 0.00000 -0.00000 -0.00000 2.49618 R13 2.46433 0.00000 0.00000 -0.00000 -0.00000 2.46433 R14 2.60306 0.00000 0.00000 0.00000 0.00000 2.60306 R15 2.19649 -0.00000 0.00000 -0.00000 -0.00000 2.19649 R16 2.04433 -0.00000 0.00000 -0.00000 -0.00000 2.04433 R17 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R18 2.93361 -0.00000 0.00000 -0.00000 -0.00000 2.93360 R19 2.06229 0.00000 0.00000 0.00000 0.00000 2.06229 R20 2.06255 0.00000 0.00000 0.00000 0.00000 2.06255 R21 2.95554 0.00000 0.00000 0.00000 0.00000 2.95554 R22 2.87914 0.00000 0.00000 0.00000 0.00000 2.87914 R23 2.89676 0.00000 0.00000 -0.00000 -0.00000 2.89676 R24 2.84058 0.00000 0.00000 -0.00000 -0.00000 2.84058 R25 2.06661 0.00000 0.00000 -0.00000 -0.00000 2.06661 R26 2.06442 0.00000 0.00000 -0.00000 -0.00000 2.06442 R27 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59095 -0.00000 0.00000 -0.00000 -0.00000 2.59094 R30 2.04201 -0.00000 0.00000 0.00000 0.00000 2.04201 R31 2.77577 -0.00000 0.00000 -0.00000 -0.00000 2.77577 R32 2.70034 0.00000 0.00000 0.00000 0.00000 2.70034 R33 2.64985 -0.00000 0.00000 -0.00000 -0.00000 2.64985 R34 2.64868 -0.00000 0.00000 0.00000 0.00000 2.64868 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05052 -0.00000 0.00000 0.00000 0.00000 2.05052 R37 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64725 0.00000 0.00000 0.00000 0.00000 2.64725 R40 2.61851 -0.00000 0.00000 -0.00000 -0.00000 2.61851 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 2.63625 0.00000 0.00000 0.00000 0.00000 2.63625 R44 2.63798 0.00000 0.00000 0.00000 0.00000 2.63798 R45 2.61936 0.00000 0.00000 0.00000 0.00000 2.61936 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61876 -0.00000 0.00000 -0.00000 -0.00000 2.61876 R48 2.62818 0.00000 0.00000 -0.00000 -0.00000 2.62818 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61715 -0.00000 0.00000 -0.00000 -0.00000 2.61715 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56465 0.00000 0.00000 -0.00000 -0.00000 1.56465 A2 1.85758 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 3.14058 D85 0.00622 -0.00000 0.00000 -0.00000 -0.00000 0.00621 D86 3.13849 -0.00000 0.00000 -0.00000 -0.00000 3.13849 D87 -3.11695 -0.00000 0.00000 0.00000 0.00000 -3.11695 D88 0.01532 0.00000 0.00000 0.00000 0.00000 0.01532 D89 3.13930 0.00000 0.00000 0.00000 0.00000 3.13930 D90 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D91 0.00699 0.00000 0.00000 0.00000 0.00000 0.00699 D92 -3.13128 0.00000 0.00000 0.00000 0.00000 -3.13128 D93 3.14085 0.00000 0.00000 0.00000 0.00000 3.14085 D94 0.00272 0.00000 0.00000 0.00000 0.00000 0.00273 D95 -0.00406 0.00000 0.00000 0.00000 0.00000 -0.00406 D96 3.14099 0.00000 0.00000 0.00000 0.00000 3.14100 D97 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00011 D98 -3.13346 0.00000 0.00000 0.00000 0.00000 -3.13346 D99 3.13801 -0.00000 0.00000 -0.00000 -0.00000 3.13801 D100 0.00466 0.00000 0.00000 -0.00000 -0.00000 0.00466 D101 -3.12612 0.00000 0.00000 0.00000 0.00000 -3.12612 D102 0.01441 0.00000 0.00000 0.00000 0.00000 0.01441 D103 0.00014 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-0.00000 0.00000 -0.00000 -0.00000 3.13842 D122 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D123 -0.00389 -0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14058 0.00000 0.00000 0.00000 0.00000 3.14058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000207 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.328311D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963922 7.975244 6.692538 2 9 0 -2.001262 10.812185 2.800645 3 9 0 2.380803 9.369831 -0.041604 4 8 0 1.081700 8.427953 4.472777 5 7 0 1.113050 11.199955 5.092890 6 7 0 2.115476 10.928005 5.952815 7 7 0 2.702461 12.609322 4.559583 8 7 0 -0.488439 7.381177 6.490043 9 7 0 3.763510 4.213847 11.973992 10 6 0 3.041940 11.797890 5.593168 11 6 0 1.480398 12.199236 4.271094 12 6 0 -0.110832 10.433492 5.113690 13 6 0 -0.055743 9.193705 4.181043 14 6 0 -1.351866 8.340584 4.376917 15 6 0 -1.362338 7.116066 3.454836 16 6 0 -1.474210 7.892833 5.806626 17 6 0 -2.183554 7.277750 8.049045 18 6 0 -0.863937 7.032997 7.768803 19 6 0 2.979732 4.694517 11.262893 20 6 0 0.123599 6.439553 8.679948 21 6 0 -0.114750 6.363698 10.059700 22 6 0 0.815713 5.790206 10.909676 23 6 0 2.015248 5.284733 10.389202 24 6 0 2.268850 5.362373 9.013676 25 6 0 1.328740 5.935209 8.172194 26 6 0 0.065419 9.648016 2.731833 27 6 0 1.181935 9.294135 1.974006 28 6 0 1.294476 9.726234 0.661791 29 6 0 0.328225 10.510810 0.052519 30 6 0 -0.790359 10.871022 0.796340 31 6 0 -0.900854 10.438653 2.107410 32 1 0 3.995467 11.851821 6.101297 33 1 0 0.834150 12.593256 3.499046 34 1 0 0.907121 7.988416 5.327386 35 1 0 -2.211773 8.973370 4.140046 36 1 0 -2.733595 7.070162 8.955703 37 1 0 -1.028433 6.771547 10.479530 38 1 0 0.624319 5.738358 11.976033 39 1 0 3.197511 4.971520 8.611788 40 1 0 1.519865 5.989401 7.106316 41 1 0 1.956963 8.682340 2.418513 42 1 0 0.450743 10.829940 -0.976320 43 1 0 -1.578962 11.482781 0.372263 44 1 0 -0.940231 11.085483 4.834448 45 1 0 -0.254945 10.108830 6.145724 46 1 0 -0.479308 6.499197 3.636941 47 1 0 -2.254887 6.511456 3.634819 48 1 0 -1.362575 7.423903 2.406340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911393 0.000000 3 F 8.709744 5.418604 0.000000 4 O 4.636738 4.240901 4.791079 0.000000 5 N 5.438689 3.886347 5.596390 2.840689 0.000000 6 N 5.921678 5.186243 6.199304 3.083741 1.348438 7 N 7.624439 5.333720 5.636372 4.485337 2.190196 8 N 2.553808 5.260429 7.406059 2.762325 4.370340 9 N 9.343458 12.685463 13.148027 9.012160 10.157766 10 C 7.203584 5.848392 6.171162 4.056389 2.080486 11 C 6.592228 4.025927 5.235994 3.797658 1.344937 12 C 4.083609 3.011197 5.823803 2.419728 1.444226 13 C 4.031099 2.882711 4.878374 1.401877 2.494511 14 C 2.845048 3.002526 5.874989 2.437019 3.842451 15 C 3.712947 3.807557 5.596039 2.954754 5.048656 16 C 1.735187 4.223307 7.158523 2.932265 4.259154 17 C 1.713355 6.330179 9.522015 4.977403 5.915247 18 C 2.540889 6.344948 8.774485 4.073719 5.332216 19 C 8.184030 11.569175 12.247813 7.977891 9.158283 20 C 3.980067 7.628968 9.473488 4.750998 6.042138 21 C 4.696024 8.720198 10.830557 6.075060 7.040318 22 C 6.069950 9.945452 11.627285 6.961475 7.949138 23 C 6.759905 10.211331 11.208183 6.764276 7.990916 24 C 6.292590 9.302476 9.903047 5.605967 7.126415 25 C 4.977758 7.982941 8.964929 4.467717 6.102966 26 C 5.259492 2.373014 3.623582 2.356324 3.013409 27 C 6.418111 3.622230 2.346423 2.646540 3.655726 28 C 7.587478 4.076257 1.342347 4.031677 4.673265 29 C 7.833083 3.615181 2.350270 4.944158 5.147447 30 C 6.919180 2.342432 3.607214 4.794724 4.710786 31 C 5.598932 1.353145 4.065700 3.683530 3.680827 32 H 7.988148 6.923576 6.819285 4.781735 3.122521 33 H 6.778626 3.420459 5.031780 4.284761 2.135278 34 H 4.104728 4.776692 5.736384 0.976743 3.226666 35 H 2.842041 2.284634 6.223756 3.354869 4.113398 36 H 2.448294 7.240428 10.601749 6.041250 6.839093 37 H 4.419991 8.731462 11.360820 6.578558 7.294700 38 H 6.767160 10.808568 12.676610 7.983857 8.800316 39 H 7.118226 9.742176 9.741322 5.792668 7.451243 40 H 4.921294 7.361819 7.953696 3.615806 5.600826 41 H 6.556095 4.511077 2.589298 2.247398 3.768669 42 H 8.866826 4.503122 2.594367 5.988347 6.116443 43 H 7.359810 2.554423 4.507282 5.764140 5.441622 44 H 4.149869 2.310158 6.143990 3.358791 2.072646 45 H 3.491382 3.838474 6.765820 2.722263 2.042162 46 H 4.205793 4.649474 5.472885 2.618295 5.172284 47 H 3.463388 4.388217 6.570846 3.938013 5.954074 48 H 4.608663 3.470426 4.877700 3.354513 5.254031 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432717 6.421996 0.000000 9 N 9.167906 11.250925 7.627893 0.000000 10 C 1.320751 1.357191 5.724974 9.937469 0.000000 11 C 2.201712 1.320921 5.658069 11.327562 2.085035 12 C 2.430046 3.599429 3.369505 10.037841 3.468639 13 C 3.295628 4.406521 2.967147 10.005785 4.286201 14 C 4.604417 5.890081 2.476140 10.045525 5.721692 15 C 5.732885 6.922350 3.169616 10.357279 6.774187 16 C 4.703136 6.422225 1.304069 8.888479 5.974165 17 C 6.016661 8.029643 2.305341 7.756306 7.332721 18 C 5.229321 7.356201 1.377481 6.858899 6.534024 19 C 8.234090 10.375712 6.482781 1.162331 9.088870 20 C 5.617030 7.854553 2.461083 5.390125 6.837887 21 C 6.532481 8.786114 3.730597 4.829832 7.710061 22 C 7.256503 9.507042 4.874952 3.508159 8.325480 23 C 7.179003 9.386498 5.085958 2.591289 8.153358 24 C 6.353633 8.517349 4.248168 3.509501 7.328944 25 C 5.520200 7.712449 2.867507 4.831652 6.630042 26 C 4.026888 4.366233 4.423738 11.341233 4.654984 27 C 4.401357 4.470757 5.181134 11.509717 4.777734 28 C 5.487552 5.048505 6.530436 12.823745 5.627066 29 C 6.179143 5.509480 7.204392 13.913104 6.302350 30 C 5.919152 5.420652 6.684940 13.783889 6.209280 31 C 4.911705 4.869171 5.359638 12.563994 5.435408 32 H 2.099964 2.150013 6.343753 9.637479 1.081812 33 H 3.230455 2.148390 6.153135 12.272748 3.145201 34 H 3.239207 5.016527 1.915228 8.159884 4.374950 35 H 5.082500 6.127467 3.320759 10.942018 6.139298 36 H 6.885766 8.919578 3.349169 7.712391 8.186261 37 H 6.903003 9.112901 4.071762 5.633645 8.106084 38 H 8.089199 10.321462 5.833796 3.489793 9.127091 39 H 6.612159 8.660339 4.888198 3.492684 7.465628 40 H 5.106380 7.190809 2.519944 5.646309 6.192324 41 H 4.190397 4.534439 4.924467 10.702253 4.578457 42 H 7.126981 6.235595 8.277838 14.915015 7.128071 43 H 6.715595 6.093712 7.445780 14.696242 6.979247 44 H 3.257743 3.958136 4.082524 10.968941 4.115929 45 H 2.515384 4.185040 2.759196 9.212356 3.745357 46 H 5.631209 6.950435 2.986329 9.629680 6.655987 47 H 6.631673 7.912930 3.468293 10.537643 7.735496 48 H 6.078902 6.931778 4.176430 11.319062 6.977635 11 12 13 14 15 11 C 0.000000 12 C 2.521871 0.000000 13 C 3.376545 1.552397 0.000000 14 C 4.787704 2.542294 1.564006 0.000000 15 C 5.880990 3.914509 2.559522 1.532902 0.000000 16 C 5.443590 2.965452 2.519292 1.503169 2.479274 17 C 7.205448 4.782384 4.812474 3.912269 4.669829 18 C 6.664825 4.379515 4.265425 3.667799 4.343457 19 C 10.366004 8.961033 8.922410 8.914774 9.256523 20 C 7.379217 5.359543 5.278036 4.930212 5.474256 21 C 8.372930 6.405174 6.524648 6.142683 6.763636 22 C 9.251391 7.484120 7.590635 7.340284 7.878861 23 C 9.248116 7.672090 7.623011 7.538120 7.927629 24 C 8.358015 6.825615 6.590688 6.593849 6.867435 25 C 7.381031 5.626843 5.335155 5.232170 5.557859 26 C 3.298517 2.514215 1.523577 2.534635 2.995329 27 C 3.715549 3.581479 2.532380 3.619860 3.661990 28 C 4.379198 4.721706 3.806811 4.767107 4.655398 29 C 4.687714 5.080768 4.350507 5.121817 5.094905 30 C 4.358257 4.392345 3.848281 4.420287 4.636211 31 C 3.667634 3.108356 2.562043 3.123455 3.614984 32 H 3.129842 4.455190 5.212030 6.625424 7.624776 33 H 1.081178 2.857384 3.579662 4.861537 5.901366 34 H 4.378972 2.657120 1.921960 2.475971 3.068857 35 H 4.904642 2.737497 2.167646 1.093602 2.154212 36 H 8.124697 5.740378 5.871772 4.948579 5.669391 37 H 8.619670 6.560798 6.817911 6.309388 7.041060 38 H 10.091675 8.347244 8.553583 8.271847 8.857522 39 H 8.604067 7.281138 6.931234 7.069763 7.210094 40 H 6.826572 5.136115 4.615986 4.607007 4.786416 41 H 4.003464 3.821817 2.723783 3.860115 3.813783 42 H 5.520010 6.128683 5.434352 6.172798 6.059312 43 H 5.007382 5.073218 4.697539 5.095315 5.349522 44 H 2.723464 1.091316 2.188169 2.813050 4.223480 45 H 3.300826 1.091453 2.176489 2.731045 4.174187 46 H 6.060779 4.218440 2.781335 2.167862 1.092443 47 H 6.834328 4.708120 3.511275 2.170683 1.092973 48 H 5.862048 4.237243 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735482 6.607680 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719643 3.026247 2.501490 3.716135 1.402242 22 C 5.975442 4.403589 3.772378 2.451178 2.423296 23 C 6.322856 5.203690 4.267625 1.428958 2.798838 24 C 5.540658 4.941971 3.762319 2.451604 2.423591 25 C 4.157492 3.762153 2.485095 3.717191 1.401621 26 C 3.860761 6.240896 5.750920 10.286367 6.758527 27 C 4.869058 7.231765 6.548130 10.520075 7.364670 28 C 6.123422 8.524276 7.900752 11.855025 8.744373 29 C 6.573608 8.983660 8.547366 12.904737 9.541988 30 C 5.868579 8.213059 7.959339 12.724446 9.089802 31 C 4.527045 6.851253 6.606908 11.483767 7.761479 32 H 6.758534 7.930710 7.043823 8.882611 7.136767 33 H 5.722537 7.619950 7.213238 11.281441 8.075561 34 H 2.430956 4.179085 3.163856 7.097586 3.775255 35 H 2.118737 4.261009 4.330078 9.797716 5.699552 36 H 3.489918 1.080586 2.214890 6.603705 2.938923 37 H 4.826182 2.738212 2.728270 4.581822 2.162382 38 H 6.863467 5.067061 4.646696 2.673227 3.406842 39 H 6.182878 5.881431 4.632026 2.674418 3.407154 40 H 3.778456 4.032852 2.685236 4.591848 2.151397 41 H 4.886264 7.128790 6.269243 9.755605 6.899049 42 H 7.638088 10.050611 9.624049 13.922554 10.612541 43 H 6.513908 8.773871 8.661446 13.618665 9.866636 44 H 3.379835 5.135983 5.003889 9.876004 6.124073 45 H 2.551908 3.918824 3.530722 8.121781 4.475397 46 H 2.763979 4.793460 4.183917 8.566035 5.079268 47 H 2.689685 4.480814 4.392786 9.428150 5.578144 48 H 3.434283 5.703988 5.399764 10.234437 6.521948 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788973 2.426822 1.400863 0.000000 25 C 2.414528 2.788912 2.410298 1.385655 0.000000 26 C 8.032237 9.073189 9.026371 7.917284 6.706597 27 C 8.697546 9.605094 9.358699 8.136159 7.051346 28 C 10.080340 10.988206 10.717694 9.473471 8.413037 29 C 10.841515 11.849034 11.704911 10.515453 9.373702 30 C 10.323868 11.431261 11.449937 10.355123 9.124475 31 C 8.970069 10.101216 10.181092 9.138498 7.876148 32 H 7.917217 8.365077 8.089131 7.319569 6.812220 33 H 9.096701 10.059784 10.113543 9.206257 8.149388 34 H 5.106733 6.000204 5.844641 4.726430 3.533604 35 H 6.800749 8.070074 8.397957 7.541057 6.166350 36 H 2.928523 4.248986 5.272019 5.286242 4.290055 37 H 1.085087 2.132822 3.388622 3.873832 3.402870 38 H 2.146999 1.084637 2.158354 3.409019 3.873519 39 H 3.873717 3.409325 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394010 2.142933 1.084233 41 H 8.249596 9.042496 8.664815 7.390238 6.406734 42 H 11.918927 12.915456 12.742530 11.532554 10.412712 43 H 11.054201 12.213802 12.315568 11.266724 10.003460 44 H 7.090835 8.248133 8.557970 7.779340 6.543249 45 H 5.418937 6.518593 6.814161 6.092909 4.902423 46 H 6.434524 7.421079 7.300052 6.144429 4.914839 47 H 6.773560 7.929208 8.084590 7.121565 5.810527 48 H 7.826558 8.928641 8.928148 7.816267 6.534865 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395957 2.380279 2.723385 2.395500 1.384939 32 H 5.626306 5.611795 6.434415 7.199631 7.211703 33 H 3.139108 3.651150 4.059770 4.058459 3.593013 34 H 3.193686 3.609097 4.993779 5.875527 5.632160 35 H 2.761125 4.038796 4.995882 5.052049 4.099009 36 H 7.294955 8.307920 9.595262 10.023946 9.208578 37 H 8.336510 9.142927 10.512568 11.159981 10.517916 38 H 10.052514 10.629912 12.015171 12.846562 12.382693 39 H 8.139624 8.173598 9.456812 10.591394 10.573006 40 H 5.885319 6.113597 7.452960 8.462813 8.305610 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411440 3.870182 3.380227 2.164331 1.084430 44 H 2.738363 3.986809 4.924686 4.980570 4.046575 45 H 3.459716 4.486823 5.711445 6.134234 5.429872 46 H 3.321296 3.651953 4.734088 5.439966 5.222894 47 H 4.004649 4.723701 5.636636 5.958202 5.404407 48 H 2.663042 3.187353 3.924806 4.234180 3.847358 31 32 33 34 35 31 C 0.000000 32 H 6.474730 0.000000 33 H 3.096644 4.161173 0.000000 34 H 4.431781 5.006267 4.955068 0.000000 35 H 2.827928 7.117711 4.774107 3.479570 0.000000 36 H 7.848873 8.734539 8.544500 5.221369 5.204330 37 H 9.140916 8.379599 9.278398 5.636642 6.814497 38 H 11.036696 9.124231 10.903805 7.024760 8.939318 39 H 9.433614 7.367350 9.477155 5.013466 8.079086 40 H 7.116515 6.442564 7.556024 2.745197 5.623873 41 H 3.368759 5.269156 4.209932 3.169423 4.519594 42 H 3.389588 7.981351 4.825473 6.929592 6.059129 43 H 2.135596 8.002017 4.102809 6.553201 4.570972 44 H 2.802976 5.152989 2.684232 3.639715 2.561257 45 H 4.102921 4.594126 3.789908 2.552690 3.023439 46 H 4.246938 7.399138 6.235522 2.645291 3.062039 47 H 4.425976 8.583119 6.822674 3.878723 2.513590 48 H 3.064517 7.871962 5.722047 3.742019 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306252 0.000000 38 H 4.708681 2.457354 0.000000 39 H 6.300840 4.958543 4.304358 0.000000 40 H 4.762373 4.299319 4.957738 2.473262 0.000000 41 H 8.205809 8.805891 10.089061 7.325694 5.423880 42 H 11.086975 12.243162 13.918253 11.567092 9.481711 43 H 9.720074 11.164930 13.133938 11.536941 9.226453 44 H 6.026915 7.105265 9.057693 8.292753 6.097828 45 H 4.824230 5.524275 7.339389 6.662798 4.587197 46 H 5.804915 6.869988 8.446142 6.371962 4.036477 47 H 5.371511 6.958585 8.857955 7.541238 5.154861 48 H 6.700670 8.106393 9.918056 8.081841 5.697019 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953017 2.522813 0.000000 44 H 4.472759 5.980396 4.525143 0.000000 45 H 4.562840 7.193156 6.080593 1.772827 0.000000 46 H 3.490859 6.395506 6.058340 4.762404 4.401565 47 H 4.892016 6.872579 5.984582 4.908071 4.821360 48 H 3.550091 5.131433 4.545194 4.413757 4.734835 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305670 0.0724290 0.0656209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9868019347 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= 0.000028 0.000009 -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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 211. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2269 259. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 211. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2282 255. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 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 -0.000000049 0.000000001 -0.000000128 2 9 0.000000216 0.000000688 0.000000376 3 9 0.000000124 0.000000838 0.000000157 4 8 0.000000027 0.000000173 -0.000000125 5 7 0.000000241 -0.000000076 0.000000574 6 7 0.000000049 -0.000000073 0.000000353 7 7 0.000000563 -0.000000011 0.000000800 8 7 -0.000000128 -0.000000200 -0.000000322 9 7 -0.000000449 -0.000001485 -0.000000812 10 6 0.000000334 -0.000000295 0.000000679 11 6 0.000000166 -0.000000046 0.000000746 12 6 0.000000203 0.000000192 0.000000342 13 6 -0.000000008 0.000000394 0.000000019 14 6 -0.000000047 0.000000215 -0.000000111 15 6 -0.000000057 0.000000600 -0.000000243 16 6 -0.000000008 0.000000196 0.000000065 17 6 -0.000000197 -0.000000282 -0.000000202 18 6 -0.000000048 -0.000000158 -0.000000437 19 6 -0.000000460 -0.000001251 -0.000000747 20 6 -0.000000180 -0.000000636 -0.000000435 21 6 -0.000000186 -0.000000809 -0.000000339 22 6 -0.000000174 -0.000001156 -0.000000556 23 6 -0.000000291 -0.000001071 -0.000000606 24 6 -0.000000283 -0.000000807 -0.000000378 25 6 -0.000000303 -0.000000590 -0.000000491 26 6 0.000000138 0.000000483 0.000000244 27 6 0.000000039 0.000000570 0.000000212 28 6 0.000000122 0.000000810 0.000000254 29 6 0.000000242 0.000000997 0.000000358 30 6 0.000000211 0.000000970 0.000000467 31 6 0.000000203 0.000000723 0.000000365 32 1 0.000000298 -0.000000418 0.000000643 33 1 0.000000351 0.000000344 0.000000703 34 1 0.000000012 -0.000000182 0.000000048 35 1 0.000000024 0.000000438 0.000000066 36 1 -0.000000200 -0.000000415 -0.000000286 37 1 -0.000000230 -0.000000838 -0.000000336 38 1 -0.000000303 -0.000001255 -0.000000549 39 1 -0.000000346 -0.000000792 -0.000000641 40 1 -0.000000212 -0.000000362 -0.000000488 41 1 0.000000040 0.000000414 0.000000040 42 1 0.000000241 0.000001188 0.000000425 43 1 0.000000293 0.000001115 0.000000522 44 1 0.000000237 0.000000244 0.000000504 45 1 0.000000179 -0.000000088 0.000000260 46 1 -0.000000164 0.000000415 -0.000000382 47 1 -0.000000163 0.000000561 -0.000000391 48 1 -0.000000065 0.000000727 -0.000000216 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001485 RMS 0.000000482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000270 RMS 0.000000065 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= 2.73D-11 DEPred=-2.33D-11 R=-1.17D+00 Trust test=-1.17D+00 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 ITU= 0 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00200 0.00320 0.00332 0.00413 0.00724 Eigenvalues --- 0.00940 0.00978 0.01261 0.01405 0.01635 Eigenvalues --- 0.01803 0.01890 0.02042 0.02077 0.02078 Eigenvalues --- 0.02139 0.02147 0.02168 0.02184 0.02191 Eigenvalues --- 0.02195 0.02211 0.02219 0.02223 0.02237 Eigenvalues --- 0.02244 0.02263 0.02267 0.02298 0.02411 Eigenvalues --- 0.02440 0.02499 0.03166 0.04525 0.04722 Eigenvalues --- 0.04821 0.05031 0.05386 0.05538 0.05603 Eigenvalues --- 0.05666 0.05853 0.06220 0.06662 0.07148 Eigenvalues --- 0.07357 0.08488 0.08621 0.09736 0.12685 Eigenvalues --- 0.15067 0.15335 0.15679 0.15871 0.15950 Eigenvalues --- 0.15993 0.16001 0.16001 0.16005 0.16008 Eigenvalues --- 0.16016 0.16044 0.16127 0.16760 0.17986 Eigenvalues --- 0.19012 0.19345 0.20535 0.21676 0.22106 Eigenvalues --- 0.22250 0.22905 0.23137 0.23390 0.23867 Eigenvalues --- 0.24233 0.24509 0.24676 0.24921 0.24988 Eigenvalues --- 0.25013 0.25150 0.25722 0.25775 0.26657 Eigenvalues --- 0.27455 0.27843 0.29488 0.29863 0.30709 Eigenvalues --- 0.32267 0.33429 0.34455 0.34468 0.34556 Eigenvalues --- 0.34583 0.34685 0.34794 0.34876 0.35334 Eigenvalues --- 0.35419 0.35457 0.35464 0.35492 0.35495 Eigenvalues --- 0.35660 0.35847 0.35972 0.36498 0.36795 Eigenvalues --- 0.39837 0.40478 0.41142 0.41824 0.42410 Eigenvalues --- 0.42980 0.43940 0.45499 0.45806 0.46705 Eigenvalues --- 0.46891 0.46916 0.47267 0.47570 0.47669 Eigenvalues --- 0.48051 0.48205 0.49224 0.51477 0.52350 Eigenvalues --- 0.52738 0.54218 0.54277 0.56487 0.59565 Eigenvalues --- 0.63769 0.68073 1.26531 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-8.00548891D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.99678571D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003387 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 0.00000 0.00000 -0.00000 -0.00000 3.27903 R2 3.23777 -0.00000 0.00000 -0.00000 -0.00000 3.23777 R3 2.55707 -0.00000 0.00000 -0.00000 -0.00000 2.55707 R4 2.53667 0.00000 0.00000 0.00000 0.00000 2.53667 R5 2.64916 0.00000 0.00000 0.00000 0.00000 2.64916 R6 1.84578 0.00000 0.00000 -0.00000 -0.00000 1.84578 R7 2.54818 -0.00000 0.00000 -0.00000 -0.00000 2.54818 R8 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R9 2.72919 -0.00000 0.00000 0.00000 0.00000 2.72919 R10 2.49586 -0.00000 0.00000 0.00000 0.00000 2.49586 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49618 0.00000 0.00000 0.00000 0.00000 2.49618 R13 2.46433 -0.00000 0.00000 0.00000 0.00000 2.46433 R14 2.60306 -0.00000 0.00000 -0.00000 -0.00000 2.60306 R15 2.19649 -0.00000 0.00000 0.00000 0.00000 2.19649 R16 2.04433 0.00000 0.00000 0.00000 0.00000 2.04433 R17 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R18 2.93360 0.00000 0.00000 0.00000 0.00000 2.93361 R19 2.06229 -0.00000 0.00000 -0.00000 -0.00000 2.06229 R20 2.06255 -0.00000 0.00000 -0.00000 -0.00000 2.06255 R21 2.95554 0.00000 0.00000 -0.00000 -0.00000 2.95554 R22 2.87914 -0.00000 0.00000 -0.00000 -0.00000 2.87914 R23 2.89676 -0.00000 0.00000 0.00000 0.00000 2.89676 R24 2.84058 -0.00000 0.00000 0.00000 0.00000 2.84058 R25 2.06661 0.00000 0.00000 0.00000 0.00000 2.06661 R26 2.06442 -0.00000 0.00000 0.00000 0.00000 2.06442 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06500 0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59094 0.00000 0.00000 0.00000 0.00000 2.59095 R30 2.04201 0.00000 0.00000 -0.00000 -0.00000 2.04201 R31 2.77577 -0.00000 0.00000 0.00000 0.00000 2.77577 R32 2.70034 -0.00000 0.00000 -0.00000 -0.00000 2.70034 R33 2.64985 0.00000 0.00000 0.00000 0.00000 2.64985 R34 2.64868 -0.00000 0.00000 -0.00000 -0.00000 2.64868 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05052 0.00000 0.00000 -0.00000 -0.00000 2.05052 R37 2.64918 -0.00000 0.00000 0.00000 0.00000 2.64918 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64725 -0.00000 0.00000 -0.00000 -0.00000 2.64725 R40 2.61851 0.00000 0.00000 0.00000 0.00000 2.61851 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 2.63625 -0.00000 0.00000 -0.00000 -0.00000 2.63625 R44 2.63798 -0.00000 0.00000 -0.00000 -0.00000 2.63798 R45 2.61936 -0.00000 0.00000 -0.00000 -0.00000 2.61936 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61876 -0.00000 0.00000 0.00000 0.00000 2.61876 R48 2.62818 0.00000 0.00000 0.00000 0.00000 2.62818 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61715 -0.00000 0.00000 0.00000 0.00000 2.61715 R51 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56465 -0.00000 0.00000 0.00000 0.00000 1.56465 A2 1.85758 0.00000 0.00000 0.00000 0.00000 1.85758 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.11036 -0.00000 0.00000 -0.00000 -0.00000 2.11036 A5 2.25826 0.00000 0.00000 0.00000 0.00000 2.25826 A6 1.78747 0.00000 0.00000 0.00000 0.00000 1.78747 A7 1.78454 -0.00000 0.00000 0.00000 0.00000 1.78454 A8 1.96018 -0.00000 0.00000 -0.00000 -0.00000 1.96018 A9 2.01053 -0.00000 0.00000 -0.00000 -0.00000 2.01053 A10 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A11 2.15121 0.00000 0.00000 0.00000 0.00000 2.15121 A12 1.92827 0.00000 0.00000 -0.00000 -0.00000 1.92827 A13 2.14580 0.00000 0.00000 0.00000 0.00000 2.14580 A14 2.20906 -0.00000 0.00000 -0.00000 -0.00000 2.20906 A15 1.96613 -0.00000 0.00000 -0.00000 -0.00000 1.96613 A16 1.90001 0.00000 0.00000 0.00000 0.00000 1.90001 A17 1.85811 0.00000 0.00000 -0.00000 -0.00000 1.85811 A18 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A19 1.91261 0.00000 0.00000 -0.00000 -0.00000 1.91261 A20 1.89580 -0.00000 0.00000 0.00000 0.00000 1.89580 A21 1.91772 -0.00000 0.00000 -0.00000 -0.00000 1.91772 A22 1.92664 -0.00000 0.00000 0.00000 0.00000 1.92664 A23 1.87161 0.00000 0.00000 -0.00000 -0.00000 1.87161 A24 1.90814 0.00000 0.00000 0.00000 0.00000 1.90814 A25 1.91361 -0.00000 0.00000 0.00000 0.00000 1.91361 A26 1.92589 -0.00000 0.00000 -0.00000 -0.00000 1.92589 A27 1.94557 -0.00000 0.00000 -0.00000 -0.00000 1.94557 A28 1.92735 0.00000 0.00000 0.00000 0.00000 1.92735 A29 1.88481 0.00000 0.00000 0.00000 0.00000 1.88481 A30 1.91094 -0.00000 0.00000 -0.00000 -0.00000 1.91094 A31 1.90346 0.00000 0.00000 -0.00000 -0.00000 1.90346 A32 1.89059 -0.00000 0.00000 0.00000 0.00000 1.89059 A33 1.92333 -0.00000 0.00000 0.00000 0.00000 1.92333 A34 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A35 1.93064 -0.00000 0.00000 0.00000 0.00000 1.93064 A36 1.89681 0.00000 0.00000 -0.00000 -0.00000 1.89681 A37 1.89567 0.00000 0.00000 0.00000 0.00000 1.89567 A38 1.88984 0.00000 0.00000 -0.00000 -0.00000 1.88984 A39 1.98237 0.00000 0.00000 0.00000 0.00000 1.98237 A40 2.14282 0.00000 0.00000 -0.00000 -0.00000 2.14282 A41 2.15772 -0.00000 0.00000 0.00000 0.00000 2.15772 A42 1.92753 -0.00000 0.00000 -0.00000 -0.00000 1.92753 A43 2.10675 0.00000 0.00000 -0.00000 -0.00000 2.10674 A44 2.24865 0.00000 0.00000 0.00000 0.00000 2.24865 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08828 -0.00000 0.00000 0.00000 0.00000 2.08828 A47 2.20485 0.00000 0.00000 0.00000 0.00000 2.20485 A48 2.11523 0.00000 0.00000 0.00000 0.00000 2.11523 A49 2.09293 -0.00000 0.00000 0.00000 0.00000 2.09293 A50 2.07503 -0.00000 0.00000 -0.00000 -0.00000 2.07503 A51 2.10856 -0.00000 0.00000 0.00000 0.00000 2.10856 A52 2.09844 0.00000 0.00000 0.00000 0.00000 2.09844 A53 2.07604 0.00000 0.00000 -0.00000 -0.00000 2.07604 A54 2.09029 0.00000 0.00000 0.00000 0.00000 2.09029 A55 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A56 2.09297 0.00000 0.00000 -0.00000 -0.00000 2.09297 A57 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09377 A58 2.09562 -0.00000 0.00000 0.00000 0.00000 2.09562 A59 2.09378 0.00000 0.00000 -0.00000 -0.00000 2.09378 A60 2.09023 0.00000 0.00000 0.00000 0.00000 2.09023 A61 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A62 2.09994 -0.00000 0.00000 -0.00000 -0.00000 2.09994 A63 2.10844 -0.00000 0.00000 0.00000 0.00000 2.10844 A64 2.08255 0.00000 0.00000 0.00000 0.00000 2.08255 A65 2.09216 0.00000 0.00000 -0.00000 -0.00000 2.09216 A66 2.09985 -0.00000 0.00000 0.00000 0.00000 2.09985 A67 2.14042 0.00000 0.00000 -0.00000 -0.00000 2.14042 A68 2.04281 0.00000 0.00000 0.00000 0.00000 2.04281 A69 2.09460 0.00000 0.00000 0.00000 0.00000 2.09460 A70 2.08652 0.00000 0.00000 0.00000 0.00000 2.08652 A71 2.10207 -0.00000 0.00000 -0.00000 -0.00000 2.10207 A72 2.07032 0.00000 0.00000 -0.00000 -0.00000 2.07032 A73 2.07626 -0.00000 0.00000 0.00000 0.00000 2.07626 A74 2.13661 -0.00000 0.00000 -0.00000 -0.00000 2.13661 A75 2.06268 -0.00000 0.00000 0.00000 0.00000 2.06268 A76 2.10028 0.00000 0.00000 0.00000 0.00000 2.10028 A77 2.12022 -0.00000 0.00000 -0.00000 -0.00000 2.12022 A78 2.08244 -0.00000 0.00000 -0.00000 -0.00000 2.08244 A79 2.11981 -0.00000 0.00000 -0.00000 -0.00000 2.11981 A80 2.08094 0.00000 0.00000 0.00000 0.00000 2.08094 A81 2.08299 0.00000 0.00000 -0.00000 -0.00000 2.08299 A82 2.05295 -0.00000 0.00000 0.00000 0.00000 2.05295 A83 2.14724 -0.00000 0.00000 -0.00000 -0.00000 2.14724 A84 3.14101 0.00000 0.00000 -0.00000 -0.00000 3.14101 A85 3.14243 -0.00000 0.00000 -0.00000 -0.00000 3.14243 D1 0.00062 -0.00000 0.00000 0.00000 0.00000 0.00062 D2 3.11764 -0.00000 0.00000 -0.00001 -0.00001 3.11764 D3 0.00680 0.00000 0.00000 0.00000 0.00000 0.00680 D4 -3.11240 0.00000 0.00000 -0.00000 -0.00000 -3.11241 D5 1.26821 0.00000 0.00000 0.00000 0.00000 1.26822 D6 -0.83759 -0.00000 0.00000 0.00000 0.00000 -0.83759 D7 -2.93622 0.00000 0.00000 0.00000 0.00000 -2.93621 D8 0.00279 -0.00000 0.00000 0.00000 0.00000 0.00279 D9 3.11014 -0.00000 0.00000 -0.00000 -0.00000 3.11014 D10 -0.00386 0.00000 0.00000 -0.00000 -0.00000 -0.00386 D11 -3.13549 -0.00000 0.00000 -0.00000 -0.00000 -3.13549 D12 -3.10744 0.00000 0.00000 0.00000 0.00000 -3.10744 D13 0.04412 0.00000 0.00000 0.00000 0.00000 0.04412 D14 -1.56805 -0.00000 0.00000 -0.00002 -0.00002 -1.56807 D15 2.56942 -0.00000 0.00000 -0.00002 -0.00002 2.56939 D16 0.52871 -0.00000 0.00000 -0.00002 -0.00002 0.52869 D17 1.53182 -0.00000 0.00000 -0.00002 -0.00002 1.53180 D18 -0.61390 -0.00000 0.00000 -0.00003 -0.00003 -0.61393 D19 -2.65461 -0.00000 0.00000 -0.00003 -0.00003 -2.65463 D20 -0.00092 0.00000 0.00000 -0.00000 -0.00000 -0.00092 D21 3.13317 0.00000 0.00000 -0.00000 -0.00000 3.13317 D22 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D23 -3.13523 0.00000 0.00000 -0.00000 -0.00000 -3.13523 D24 0.00303 -0.00000 0.00000 0.00000 0.00000 0.00303 D25 3.13420 0.00000 0.00000 0.00000 0.00000 3.13421 D26 -0.00791 0.00000 0.00000 -0.00000 -0.00000 -0.00791 D27 -3.12470 0.00000 0.00000 0.00001 0.00001 -3.12469 D28 0.01347 0.00000 0.00000 0.00000 0.00000 0.01347 D29 3.14091 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-0.00000 0.00000 -0.00000 -0.00000 -1.07605 D48 -0.01355 -0.00000 0.00000 0.00000 0.00000 -0.01355 D49 -3.13893 -0.00000 0.00000 0.00000 0.00000 -3.13893 D50 2.06785 -0.00000 0.00000 0.00000 0.00000 2.06785 D51 -1.05753 -0.00000 0.00000 0.00000 0.00000 -1.05753 D52 -2.11265 0.00000 0.00000 0.00000 0.00000 -2.11265 D53 1.04515 0.00000 0.00000 0.00000 0.00000 1.04515 D54 1.00613 -0.00000 0.00000 0.00000 0.00000 1.00613 D55 3.10147 -0.00000 0.00000 0.00000 0.00000 3.10147 D56 -1.09034 -0.00000 0.00000 0.00000 0.00000 -1.09034 D57 -1.13166 -0.00000 0.00000 0.00000 0.00000 -1.13166 D58 0.96369 0.00000 0.00000 -0.00000 -0.00000 0.96369 D59 3.05506 0.00000 0.00000 -0.00000 -0.00000 3.05506 D60 3.08566 0.00000 0.00000 0.00000 0.00000 3.08567 D61 -1.10218 0.00000 0.00000 0.00000 0.00000 -1.10218 D62 0.98919 0.00000 0.00000 0.00000 0.00000 0.98919 D63 2.36235 0.00000 0.00000 0.00002 0.00002 2.36237 D64 -0.80628 0.00000 0.00000 0.00001 0.00001 -0.80628 D65 -1.77223 0.00000 0.00000 0.00002 0.00002 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0.00000 0.00000 0.00000 0.00106 D121 3.13842 0.00000 0.00000 0.00000 0.00000 3.13842 D122 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D123 -0.00389 0.00000 0.00000 0.00000 0.00000 -0.00389 D124 3.14058 -0.00000 0.00000 -0.00000 -0.00000 3.14058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000204 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.553538D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963930 7.975234 6.692538 2 9 0 -2.001262 10.812197 2.800646 3 9 0 2.380787 9.369806 -0.041611 4 8 0 1.081694 8.427959 4.472778 5 7 0 1.113062 11.199952 5.092890 6 7 0 2.115470 10.928007 5.952836 7 7 0 2.702500 12.609286 4.559577 8 7 0 -0.488441 7.381190 6.490048 9 7 0 3.763522 4.213866 11.973990 10 6 0 3.041952 11.797873 5.593187 11 6 0 1.480436 12.199209 4.271078 12 6 0 -0.110830 10.433502 5.113687 13 6 0 -0.055748 9.193712 4.181044 14 6 0 -1.351872 8.340596 4.376922 15 6 0 -1.362351 7.116078 3.454841 16 6 0 -1.474214 7.892843 5.806631 17 6 0 -2.183561 7.277736 8.049043 18 6 0 -0.863940 7.032998 7.768804 19 6 0 2.979741 4.694533 11.262891 20 6 0 0.123598 6.439556 8.679948 21 6 0 -0.114774 6.363649 10.059694 22 6 0 0.815693 5.790160 10.909668 23 6 0 2.015254 5.284744 10.389201 24 6 0 2.268879 5.362436 9.013682 25 6 0 1.328765 5.935267 8.172201 26 6 0 0.065413 9.648017 2.731833 27 6 0 1.181925 9.294127 1.974003 28 6 0 1.294464 9.726219 0.661787 29 6 0 0.328216 10.510798 0.052514 30 6 0 -0.790364 10.871020 0.796337 31 6 0 -0.900857 10.438657 2.107409 32 1 0 3.995471 11.851802 6.101329 33 1 0 0.834206 12.593220 3.499010 34 1 0 0.907116 7.988422 5.327388 35 1 0 -2.211779 8.973384 4.140055 36 1 0 -2.733604 7.070139 8.955697 37 1 0 -1.028478 6.771451 10.479521 38 1 0 0.624279 5.738270 11.976020 39 1 0 3.197560 4.971627 8.611798 40 1 0 1.519908 5.989500 7.106329 41 1 0 1.956950 8.682328 2.418510 42 1 0 0.450732 10.829923 -0.976326 43 1 0 -1.578965 11.482782 0.372260 44 1 0 -0.940221 11.085502 4.834442 45 1 0 -0.254947 10.108844 6.145721 46 1 0 -0.479322 6.499206 3.636944 47 1 0 -2.254902 6.511471 3.634827 48 1 0 -1.362591 7.423915 2.406346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911407 0.000000 3 F 8.709741 5.418604 0.000000 4 O 4.636741 4.240900 4.791078 0.000000 5 N 5.438708 3.886354 5.596397 2.840681 0.000000 6 N 5.921683 5.186251 6.199337 3.083748 1.348438 7 N 7.624460 5.333736 5.636370 4.485314 2.190196 8 N 2.553808 5.260430 7.406054 2.762323 4.370332 9 N 9.343459 12.685462 13.148016 9.012156 10.157749 10 C 7.203593 5.848405 6.171190 4.056383 2.080486 11 C 6.592255 4.025940 5.235975 3.797632 1.344936 12 C 4.083630 3.011196 5.823804 2.419728 1.444226 13 C 4.031105 2.882710 4.878373 1.401878 2.494509 14 C 2.845047 3.002527 5.874985 2.437019 3.842451 15 C 3.712935 3.807555 5.596030 2.954756 5.048653 16 C 1.735187 4.223311 7.158518 2.932265 4.259154 17 C 1.713355 6.330191 9.522012 4.977406 5.915263 18 C 2.540889 6.344954 8.774480 4.073719 5.332218 19 C 8.184030 11.569174 12.247803 7.977887 9.158268 20 C 3.980067 7.628972 9.473482 4.750997 6.042135 21 C 4.696024 8.720218 10.830566 6.075075 7.040352 22 C 6.069950 9.945468 11.627291 6.961487 7.949163 23 C 6.759906 10.211332 11.208175 6.764273 7.990904 24 C 6.292592 9.302462 9.903023 5.605947 7.126367 25 C 4.977760 7.982927 8.964904 4.467694 6.102917 26 C 5.259497 2.373014 3.623582 2.356324 3.013413 27 C 6.418111 3.622230 2.346423 2.646539 3.655730 28 C 7.587478 4.076257 1.342347 4.031675 4.673272 29 C 7.833085 3.615181 2.350270 4.944157 5.147456 30 C 6.919187 2.342432 3.607214 4.794722 4.710795 31 C 5.598940 1.353145 4.065700 3.683529 3.680834 32 H 7.988152 6.923590 6.819327 4.781734 3.122521 33 H 6.778662 3.420473 5.031730 4.284726 2.135278 34 H 4.104730 4.776692 5.736381 0.976743 3.226658 35 H 2.842042 2.284638 6.223756 3.354870 4.113401 36 H 2.448293 7.240441 10.601746 6.041253 6.839114 37 H 4.419990 8.731498 11.360843 6.578587 7.294766 38 H 6.767159 10.808594 12.676625 7.983877 8.800361 39 H 7.118228 9.742151 9.741282 5.792634 7.451166 40 H 4.921297 7.361790 7.953654 3.615757 5.600738 41 H 6.556093 4.511077 2.589297 2.247397 3.768671 42 H 8.866828 4.503122 2.594368 5.988346 6.116452 43 H 7.359819 2.554423 4.507282 5.764139 5.441631 44 H 4.149902 2.310158 6.143989 3.358791 2.072647 45 H 3.491402 3.838470 6.765822 2.722264 2.042161 46 H 4.205780 4.649472 5.472872 2.618297 5.172280 47 H 3.463368 4.388216 6.570836 3.938014 5.954072 48 H 4.608653 3.470422 4.877690 3.354516 5.254030 6 7 8 9 10 6 N 0.000000 7 N 2.261078 0.000000 8 N 4.432703 6.421979 0.000000 9 N 9.167881 11.250883 7.627893 0.000000 10 C 1.320751 1.357191 5.724956 9.937427 0.000000 11 C 2.201712 1.320922 5.658057 11.327534 2.085035 12 C 2.430045 3.599430 3.369506 10.037840 3.468639 13 C 3.295635 4.406514 2.967146 10.005783 4.286204 14 C 4.604418 5.890078 2.476140 10.045525 5.721691 15 C 5.732890 6.922340 3.169619 10.357283 6.774187 16 C 4.703130 6.422221 1.304069 8.888479 5.974158 17 C 6.016662 8.029657 2.305341 7.756307 7.332725 18 C 5.229313 7.356196 1.377481 6.858899 6.534013 19 C 8.234066 10.375673 6.482780 1.162331 9.088831 20 C 5.617018 7.854538 2.461083 5.390125 6.837869 21 C 6.532506 8.786143 3.730602 4.829831 7.710084 22 C 7.256520 9.507060 4.874955 3.508159 8.325492 23 C 7.178982 9.386466 5.085958 2.591288 8.153325 24 C 6.353572 8.517271 4.248165 3.509501 7.328865 25 C 5.520139 7.712375 2.867502 4.831652 6.629968 26 C 4.026906 4.366233 4.423736 11.341229 4.654998 27 C 4.401384 4.470752 5.181130 11.509710 4.777754 28 C 5.487582 5.048506 6.530432 12.823737 5.627093 29 C 6.179170 5.509492 7.204389 13.913097 6.302379 30 C 5.919172 5.420668 6.684939 13.783885 6.209305 31 C 4.911721 4.869183 5.359638 12.563991 5.435426 32 H 2.099964 2.150013 6.343732 9.637427 1.081812 33 H 3.230454 2.148390 6.153126 12.272724 3.145201 34 H 3.239207 5.016505 1.915226 8.159880 4.374938 35 H 5.082500 6.127473 3.320759 10.942018 6.139301 36 H 6.885771 8.919599 3.349170 7.712395 8.186268 37 H 6.903060 9.112972 4.071770 5.633644 8.106144 38 H 8.089238 10.321506 5.833800 3.489793 9.127129 39 H 6.612069 8.660220 4.888192 3.492684 7.465511 40 H 5.106279 7.190691 2.519935 5.646309 6.192206 41 H 4.190425 4.534425 4.924461 10.702244 4.578473 42 H 7.127010 6.235609 8.277835 14.915008 7.128103 43 H 6.715613 6.093733 7.445780 14.696239 6.979272 44 H 3.257739 3.958142 4.082531 10.968943 4.115929 45 H 2.515375 4.185040 2.759198 9.212359 3.745351 46 H 5.631215 6.950419 2.986333 9.629685 6.655984 47 H 6.631674 7.912923 3.468297 10.537649 7.735494 48 H 6.078911 6.931771 4.176433 11.319066 6.977640 11 12 13 14 15 11 C 0.000000 12 C 2.521872 0.000000 13 C 3.376534 1.552397 0.000000 14 C 4.787700 2.542295 1.564005 0.000000 15 C 5.880978 3.914509 2.559521 1.532902 0.000000 16 C 5.443590 2.965458 2.519293 1.503169 2.479273 17 C 7.205470 4.782404 4.812480 3.912269 4.669819 18 C 6.664827 4.379526 4.265428 3.667799 4.343454 19 C 10.365979 8.961033 8.922408 8.914775 9.256527 20 C 7.379211 5.359551 5.278037 4.930212 5.474255 21 C 8.372965 6.405210 6.524666 6.142689 6.763630 22 C 9.251415 7.484148 7.590650 7.340288 7.878857 23 C 9.248096 7.672092 7.623011 7.538120 7.927632 24 C 8.357954 6.825590 6.590671 6.593846 6.867445 25 C 7.380971 5.626816 5.335136 5.232166 5.557869 26 C 3.298507 2.514215 1.523577 2.534634 2.995324 27 C 3.715530 3.581480 2.532379 3.619857 3.661982 28 C 4.379184 4.721707 3.806811 4.767104 4.655390 29 C 4.687710 5.080768 4.350507 5.121815 5.094897 30 C 4.358262 4.392345 3.848281 4.420286 4.636205 31 C 3.667637 3.108356 2.562042 3.123455 3.614980 32 H 3.129842 4.455190 5.212035 6.625423 7.624778 33 H 1.081178 2.857386 3.579643 4.861531 5.901348 34 H 4.378951 2.657122 1.921961 2.475972 3.068859 35 H 4.904648 2.737497 2.167647 1.093602 2.154212 36 H 8.124725 5.740401 5.871779 4.948578 5.669380 37 H 8.619743 6.560859 6.817944 6.309398 7.041049 38 H 10.091723 8.347288 8.553606 8.271853 8.857514 39 H 8.603970 7.281092 6.931204 7.069756 7.210109 40 H 6.826470 5.136057 4.615946 4.606998 4.786435 41 H 4.003439 3.821819 2.723783 3.860112 3.813775 42 H 5.520008 6.128684 5.434352 6.172796 6.059303 43 H 5.007393 5.073218 4.697539 5.095315 5.349517 44 H 2.723473 1.091316 2.188170 2.813057 4.223484 45 H 3.300829 1.091452 2.176489 2.731043 4.174186 46 H 6.060760 4.218441 2.781335 2.167862 1.092443 47 H 6.834320 4.708121 3.511274 2.170683 1.092973 48 H 5.862036 4.237242 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735482 6.607681 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719646 3.026244 2.501491 3.716134 1.402242 22 C 5.975445 4.403587 3.772379 2.451178 2.423296 23 C 6.322856 5.203691 4.267626 1.428957 2.798839 24 C 5.540656 4.941975 3.762320 2.451604 2.423591 25 C 4.157489 3.762157 2.485095 3.717191 1.401621 26 C 3.860761 6.240901 5.750921 10.286363 6.758527 27 C 4.869055 7.231765 6.548127 10.520068 7.364667 28 C 6.123420 8.524276 7.900749 11.855017 8.744369 29 C 6.573607 8.983662 8.547366 12.904731 9.541986 30 C 5.868580 8.213064 7.959341 12.724442 9.089803 31 C 4.527047 6.851260 6.606911 11.483765 7.761481 32 H 6.758525 7.930706 7.043807 8.882563 7.136742 33 H 5.722540 7.619980 7.213245 11.281420 8.075560 34 H 2.430955 4.179087 3.163856 7.097583 3.775255 35 H 2.118737 4.261010 4.330079 9.797716 5.699552 36 H 3.489918 1.080586 2.214891 6.603708 2.938924 37 H 4.826189 2.738204 2.728272 4.581821 2.162382 38 H 6.863470 5.067058 4.646696 2.673227 3.406842 39 H 6.182874 5.881436 4.632026 2.674419 3.407154 40 H 3.778452 4.032858 2.685236 4.591847 2.151397 41 H 4.886260 7.128787 6.269238 9.755597 6.899044 42 H 7.638087 10.050613 9.624048 13.922548 10.612539 43 H 6.513910 8.773879 8.661449 13.618663 9.866638 44 H 3.379848 5.136013 5.003907 9.876009 6.124087 45 H 2.551912 3.918846 3.530736 8.121785 4.475408 46 H 2.763978 4.793449 4.183913 8.566040 5.079268 47 H 2.689683 4.480798 4.392781 9.428155 5.578143 48 H 3.434282 5.703980 5.399761 10.234440 6.521948 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426822 1.400862 0.000000 25 C 2.414528 2.788912 2.410298 1.385655 0.000000 26 C 8.032253 9.073201 9.026368 7.917265 6.706577 27 C 8.697558 9.605104 9.358693 8.136137 7.051323 28 C 10.080352 10.988215 10.717688 9.473449 8.413015 29 C 10.841529 11.849045 11.704907 10.515433 9.373681 30 C 10.323885 11.431274 11.449935 10.355105 9.124458 31 C 8.970087 10.101230 10.181090 9.138482 7.876131 32 H 7.917233 8.365083 8.089088 7.319479 6.812137 33 H 9.096741 10.059813 10.113527 9.206200 8.149334 34 H 5.106748 6.000215 5.844639 4.726411 3.533581 35 H 6.800755 8.070078 8.397957 7.541052 6.166344 36 H 2.928517 4.248983 5.272022 5.286251 4.290063 37 H 1.085087 2.132821 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158354 3.409018 3.873519 39 H 3.873716 3.409325 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394009 2.142933 1.084233 41 H 8.249606 9.042504 8.664807 7.390214 6.406709 42 H 11.918941 12.915467 12.742525 11.532533 10.412692 43 H 11.054219 12.213817 12.315567 11.266708 10.003444 44 H 7.090876 8.248167 8.557977 7.779322 6.543229 45 H 5.418977 6.518626 6.814167 6.092887 4.902398 46 H 6.434516 7.421074 7.300055 6.144442 4.914851 47 H 6.773545 7.929197 8.084594 7.121583 5.810546 48 H 7.826554 8.928638 8.928150 7.816275 6.534872 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395956 2.380279 2.723385 2.395500 1.384939 32 H 5.626325 5.611824 6.434452 7.199668 7.211733 33 H 3.139081 3.651105 4.059726 4.058429 3.592999 34 H 3.193685 3.609095 4.993777 5.875525 5.632160 35 H 2.761127 4.038796 4.995883 5.052050 4.099011 36 H 7.294960 8.307920 9.595262 10.023949 9.208585 37 H 8.336540 9.142954 10.512593 11.160009 10.517947 38 H 10.052535 10.629931 12.015189 12.846583 12.382716 39 H 8.139592 8.173562 9.456776 10.591360 10.572975 40 H 5.885280 6.113555 7.452920 8.462776 8.305575 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411440 3.870182 3.380227 2.164331 1.084429 44 H 2.738362 3.986808 4.924685 4.980567 4.046573 45 H 3.459715 4.486824 5.711446 6.134234 5.429871 46 H 3.321291 3.651944 4.734077 5.439957 5.222887 47 H 4.004645 4.723694 5.636627 5.958194 5.404402 48 H 2.663037 3.187346 3.924797 4.234171 3.847350 31 32 33 34 35 31 C 0.000000 32 H 6.474752 0.000000 33 H 3.096634 4.161173 0.000000 34 H 4.431781 5.006258 4.955042 0.000000 35 H 2.827931 7.117713 4.774116 3.479571 0.000000 36 H 7.848881 8.734539 8.544538 5.221372 5.204330 37 H 9.140949 8.379653 9.278476 5.636668 6.814509 38 H 11.036719 9.124264 10.903858 7.024777 8.939325 39 H 9.433585 7.367219 9.477063 5.013436 8.079077 40 H 7.116481 6.442439 7.555929 2.745148 5.623862 41 H 3.368759 5.269183 4.209883 3.169420 4.519594 42 H 3.389588 7.981392 4.825444 6.929590 6.059130 43 H 2.135596 8.002047 4.102809 6.553201 4.570975 44 H 2.802975 5.152987 2.684248 3.639719 2.561264 45 H 4.102919 4.594119 3.789916 2.552694 3.023435 46 H 4.246934 7.399139 6.235495 2.645293 3.062039 47 H 4.425973 8.583119 6.822662 3.878724 2.513589 48 H 3.064512 7.871970 5.722023 3.742021 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306232 0.000000 38 H 4.708674 2.457352 0.000000 39 H 6.300851 4.958543 4.304358 0.000000 40 H 4.762385 4.299319 4.957738 2.473261 0.000000 41 H 8.205807 8.805914 10.089077 7.325655 5.423833 42 H 11.086977 12.243190 13.918273 11.567058 9.481674 43 H 9.720083 11.164963 13.133962 11.536911 9.226421 44 H 6.026948 7.105332 9.057742 8.292715 6.097782 45 H 4.824255 5.524342 7.339437 6.662757 4.587142 46 H 5.804902 6.869975 8.446133 6.371981 4.036503 47 H 5.371492 6.958559 8.857936 7.541267 5.154897 48 H 6.700660 8.106386 9.918050 8.081852 5.697033 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953017 2.522812 0.000000 44 H 4.472759 5.980393 4.525140 0.000000 45 H 4.562843 7.193157 6.080591 1.772827 0.000000 46 H 3.490849 6.395496 6.058334 4.762409 4.401567 47 H 4.892008 6.872570 5.984578 4.908077 4.821359 48 H 3.550085 5.131423 4.545187 4.413758 4.734833 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305667 0.0724292 0.0656209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9870555566 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= -0.000028 -0.000009 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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 182. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 3280 3018. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 182. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 2790 367. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 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 -0.000000080 0.000000065 -0.000000028 2 9 0.000000239 0.000000687 0.000000387 3 9 0.000000097 0.000000873 0.000000162 4 8 0.000000031 0.000000144 -0.000000258 5 7 0.000000213 0.000000067 0.000000415 6 7 0.000000297 -0.000000221 0.000000739 7 7 0.000000097 0.000000026 0.000000643 8 7 -0.000000223 0.000000046 -0.000000244 9 7 -0.000000455 -0.000001492 -0.000000807 10 6 0.000000239 -0.000000497 0.000000550 11 6 0.000000385 0.000000221 0.000000753 12 6 0.000000345 -0.000000038 0.000000266 13 6 0.000000200 0.000000395 0.000000206 14 6 0.000000080 0.000000242 -0.000000017 15 6 -0.000000163 0.000000468 -0.000000244 16 6 -0.000000074 -0.000000060 -0.000000223 17 6 -0.000000056 -0.000000159 -0.000000394 18 6 -0.000000169 -0.000000572 -0.000000016 19 6 -0.000000282 -0.000001360 -0.000000626 20 6 -0.000000209 -0.000000502 -0.000000419 21 6 -0.000000233 -0.000000831 -0.000000549 22 6 -0.000000226 -0.000001022 -0.000000548 23 6 -0.000000387 -0.000001034 -0.000000530 24 6 -0.000000426 -0.000000791 -0.000000714 25 6 -0.000000185 -0.000000597 -0.000000397 26 6 0.000000188 0.000000526 0.000000135 27 6 0.000000153 0.000000543 0.000000127 28 6 0.000000095 0.000000803 0.000000219 29 6 0.000000277 0.000001023 0.000000341 30 6 0.000000225 0.000000954 0.000000480 31 6 0.000000043 0.000000799 0.000000253 32 1 0.000000297 -0.000000418 0.000000659 33 1 0.000000406 0.000000328 0.000000826 34 1 -0.000000156 -0.000000051 0.000000144 35 1 0.000000084 0.000000534 0.000000064 36 1 -0.000000122 -0.000000404 -0.000000259 37 1 -0.000000186 -0.000000802 -0.000000321 38 1 -0.000000279 -0.000001239 -0.000000502 39 1 -0.000000320 -0.000000849 -0.000000612 40 1 -0.000000236 -0.000000449 -0.000000449 41 1 0.000000002 0.000000460 0.000000059 42 1 0.000000258 0.000001182 0.000000438 43 1 0.000000284 0.000001112 0.000000538 44 1 0.000000219 0.000000219 0.000000438 45 1 0.000000092 -0.000000024 0.000000341 46 1 -0.000000149 0.000000441 -0.000000392 47 1 -0.000000164 0.000000540 -0.000000413 48 1 -0.000000068 0.000000716 -0.000000220 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001492 RMS 0.000000485 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 0.000000055 Search for a local minimum. Step number 31 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 31 DE= -1.86D-11 DEPred=-2.55D-11 R= 7.30D-01 Trust test= 7.30D-01 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 ITU= 0 0 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00206 0.00300 0.00324 0.00404 0.00733 Eigenvalues --- 0.00947 0.00974 0.01276 0.01389 0.01635 Eigenvalues --- 0.01803 0.01894 0.02043 0.02078 0.02079 Eigenvalues --- 0.02139 0.02147 0.02170 0.02184 0.02191 Eigenvalues --- 0.02196 0.02210 0.02219 0.02224 0.02237 Eigenvalues --- 0.02244 0.02263 0.02268 0.02300 0.02412 Eigenvalues --- 0.02441 0.02499 0.03172 0.04534 0.04726 Eigenvalues --- 0.04837 0.05029 0.05403 0.05544 0.05605 Eigenvalues --- 0.05641 0.05882 0.06264 0.06664 0.07139 Eigenvalues --- 0.07381 0.08494 0.08633 0.09743 0.12676 Eigenvalues --- 0.15058 0.15330 0.15742 0.15883 0.15952 Eigenvalues --- 0.15993 0.16001 0.16001 0.16005 0.16007 Eigenvalues --- 0.16016 0.16044 0.16127 0.16753 0.18071 Eigenvalues --- 0.19039 0.19373 0.20539 0.21741 0.22109 Eigenvalues --- 0.22283 0.22918 0.23132 0.23390 0.23861 Eigenvalues --- 0.24215 0.24497 0.24687 0.24925 0.24987 Eigenvalues --- 0.25014 0.25152 0.25739 0.25796 0.26621 Eigenvalues --- 0.27435 0.27837 0.29482 0.29856 0.30678 Eigenvalues --- 0.32288 0.33424 0.34455 0.34476 0.34556 Eigenvalues --- 0.34587 0.34686 0.34796 0.34892 0.35336 Eigenvalues --- 0.35419 0.35457 0.35464 0.35493 0.35495 Eigenvalues --- 0.35660 0.35847 0.35973 0.36524 0.36854 Eigenvalues --- 0.39833 0.40536 0.41117 0.41818 0.42412 Eigenvalues --- 0.42967 0.43967 0.45498 0.45843 0.46693 Eigenvalues --- 0.46902 0.46924 0.47305 0.47635 0.47670 Eigenvalues --- 0.48052 0.48224 0.49197 0.51521 0.52438 Eigenvalues --- 0.52663 0.54223 0.54296 0.56488 0.59573 Eigenvalues --- 0.63741 0.68184 1.26564 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-4.29547160D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.05608290D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002174 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 0.00000 0.00000 0.00000 0.00000 3.27903 R2 3.23777 -0.00000 0.00000 -0.00000 -0.00000 3.23777 R3 2.55707 -0.00000 0.00000 0.00000 0.00000 2.55707 R4 2.53667 -0.00000 0.00000 -0.00000 -0.00000 2.53667 R5 2.64916 -0.00000 0.00000 -0.00000 -0.00000 2.64916 R6 1.84578 0.00000 0.00000 0.00000 0.00000 1.84578 R7 2.54818 0.00000 0.00000 0.00000 0.00000 2.54818 R8 2.54156 -0.00000 0.00000 0.00000 0.00000 2.54156 R9 2.72919 -0.00000 0.00000 -0.00000 -0.00000 2.72919 R10 2.49586 -0.00000 0.00000 -0.00000 -0.00000 2.49586 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49618 -0.00000 0.00000 -0.00000 -0.00000 2.49618 R13 2.46433 -0.00000 0.00000 -0.00000 -0.00000 2.46433 R14 2.60306 0.00000 0.00000 0.00000 0.00000 2.60306 R15 2.19649 -0.00000 0.00000 -0.00000 -0.00000 2.19649 R16 2.04433 0.00000 0.00000 0.00000 0.00000 2.04433 R17 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R18 2.93361 -0.00000 0.00000 -0.00000 -0.00000 2.93360 R19 2.06229 0.00000 0.00000 0.00000 0.00000 2.06229 R20 2.06255 0.00000 0.00000 0.00000 0.00000 2.06255 R21 2.95554 0.00000 0.00000 0.00000 0.00000 2.95554 R22 2.87914 0.00000 0.00000 0.00000 0.00000 2.87914 R23 2.89676 0.00000 0.00000 -0.00000 -0.00000 2.89676 R24 2.84058 0.00000 0.00000 -0.00000 -0.00000 2.84058 R25 2.06661 0.00000 0.00000 -0.00000 -0.00000 2.06661 R26 2.06442 -0.00000 0.00000 -0.00000 -0.00000 2.06442 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59095 -0.00000 0.00000 -0.00000 -0.00000 2.59094 R30 2.04201 0.00000 0.00000 0.00000 0.00000 2.04201 R31 2.77577 -0.00000 0.00000 -0.00000 -0.00000 2.77577 R32 2.70034 0.00000 0.00000 0.00000 0.00000 2.70034 R33 2.64985 -0.00000 0.00000 -0.00000 -0.00000 2.64985 R34 2.64868 -0.00000 0.00000 0.00000 0.00000 2.64868 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05052 0.00000 0.00000 0.00000 0.00000 2.05052 R37 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64725 0.00000 0.00000 0.00000 0.00000 2.64725 R40 2.61851 -0.00000 0.00000 -0.00000 -0.00000 2.61851 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 2.63625 0.00000 0.00000 0.00000 0.00000 2.63625 R44 2.63798 0.00000 0.00000 0.00000 0.00000 2.63798 R45 2.61936 0.00000 0.00000 0.00000 0.00000 2.61936 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61876 -0.00000 0.00000 -0.00000 -0.00000 2.61876 R48 2.62818 0.00000 0.00000 0.00000 0.00000 2.62818 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61715 -0.00000 0.00000 -0.00000 -0.00000 2.61715 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56465 0.00000 0.00000 -0.00000 -0.00000 1.56465 A2 1.85758 -0.00000 0.00000 -0.00000 -0.00000 1.85758 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.11036 0.00000 0.00000 0.00000 0.00000 2.11036 A5 2.25826 -0.00000 0.00000 -0.00000 -0.00000 2.25826 A6 1.78747 -0.00000 0.00000 -0.00000 -0.00000 1.78747 A7 1.78454 0.00000 0.00000 -0.00000 -0.00000 1.78454 A8 1.96018 0.00000 0.00000 0.00000 0.00000 1.96018 A9 2.01053 0.00000 0.00000 0.00000 0.00000 2.01053 A10 2.12142 -0.00000 0.00000 -0.00000 -0.00000 2.12142 A11 2.15121 -0.00000 0.00000 -0.00000 -0.00000 2.15121 A12 1.92827 0.00000 0.00000 0.00000 0.00000 1.92827 A13 2.14580 0.00000 0.00000 0.00000 0.00000 2.14580 A14 2.20906 -0.00000 0.00000 -0.00000 -0.00000 2.20906 A15 1.96613 0.00000 0.00000 0.00000 0.00000 1.96613 A16 1.90001 -0.00000 0.00000 -0.00000 -0.00000 1.90001 A17 1.85811 -0.00000 0.00000 0.00000 0.00000 1.85811 A18 1.92877 -0.00000 0.00000 -0.00000 -0.00000 1.92877 A19 1.91261 -0.00000 0.00000 0.00000 0.00000 1.91261 A20 1.89580 0.00000 0.00000 -0.00000 -0.00000 1.89580 A21 1.91772 0.00000 0.00000 0.00000 0.00000 1.91772 A22 1.92664 0.00000 0.00000 -0.00000 -0.00000 1.92664 A23 1.87161 0.00000 0.00000 0.00000 0.00000 1.87161 A24 1.90814 -0.00000 0.00000 -0.00000 -0.00000 1.90814 A25 1.91361 0.00000 0.00000 -0.00000 -0.00000 1.91361 A26 1.92589 0.00000 0.00000 0.00000 0.00000 1.92589 A27 1.94557 0.00000 0.00000 0.00000 0.00000 1.94557 A28 1.92735 -0.00000 0.00000 -0.00000 -0.00000 1.92735 A29 1.88481 -0.00000 0.00000 -0.00000 -0.00000 1.88481 A30 1.91094 -0.00000 0.00000 0.00000 0.00000 1.91094 A31 1.90346 0.00000 0.00000 0.00000 0.00000 1.90346 A32 1.89059 -0.00000 0.00000 -0.00000 -0.00000 1.89059 A33 1.92333 -0.00000 0.00000 -0.00000 -0.00000 1.92333 A34 1.92668 0.00000 0.00000 0.00000 0.00000 1.92668 A35 1.93064 -0.00000 0.00000 -0.00000 -0.00000 1.93064 A36 1.89681 0.00000 0.00000 0.00000 0.00000 1.89681 A37 1.89567 0.00000 0.00000 -0.00000 -0.00000 1.89567 A38 1.88984 -0.00000 0.00000 -0.00000 -0.00000 1.88984 A39 1.98237 -0.00000 0.00000 -0.00000 -0.00000 1.98237 A40 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2.09562 A59 2.09378 -0.00000 0.00000 0.00000 0.00000 2.09378 A60 2.09023 0.00000 0.00000 0.00000 0.00000 2.09023 A61 2.09301 -0.00000 0.00000 -0.00000 -0.00000 2.09301 A62 2.09994 0.00000 0.00000 0.00000 0.00000 2.09994 A63 2.10844 -0.00000 0.00000 -0.00000 -0.00000 2.10844 A64 2.08255 0.00000 0.00000 -0.00000 -0.00000 2.08255 A65 2.09216 -0.00000 0.00000 0.00000 0.00000 2.09216 A66 2.09985 0.00000 0.00000 -0.00000 -0.00000 2.09985 A67 2.14042 0.00000 0.00000 0.00000 0.00000 2.14042 A68 2.04281 -0.00000 0.00000 -0.00000 -0.00000 2.04281 A69 2.09460 -0.00000 0.00000 -0.00000 -0.00000 2.09460 A70 2.08652 -0.00000 0.00000 -0.00000 -0.00000 2.08652 A71 2.10207 0.00000 0.00000 0.00000 0.00000 2.10207 A72 2.07032 0.00000 0.00000 0.00000 0.00000 2.07032 A73 2.07626 -0.00000 0.00000 -0.00000 -0.00000 2.07625 A74 2.13661 0.00000 0.00000 0.00000 0.00000 2.13661 A75 2.06268 -0.00000 0.00000 -0.00000 -0.00000 2.06268 A76 2.10028 -0.00000 0.00000 -0.00000 -0.00000 2.10028 A77 2.12022 0.00000 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0.00106 D121 3.13842 -0.00000 0.00000 -0.00000 -0.00000 3.13842 D122 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 D123 -0.00389 -0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14058 0.00000 0.00000 0.00000 0.00000 3.14058 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 0.000022 0.000004 NO Predicted change in Energy=-1.074435D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963925 7.975241 6.692538 2 9 0 -2.001262 10.812189 2.800646 3 9 0 2.380798 9.369823 -0.041607 4 8 0 1.081698 8.427955 4.472778 5 7 0 1.113055 11.199954 5.092890 6 7 0 2.115475 10.928005 5.952822 7 7 0 2.702474 12.609310 4.559579 8 7 0 -0.488440 7.381182 6.490045 9 7 0 3.763514 4.213854 11.973991 10 6 0 3.041945 11.797883 5.593173 11 6 0 1.480411 12.199226 4.271089 12 6 0 -0.110831 10.433495 5.113689 13 6 0 -0.055745 9.193707 4.181044 14 6 0 -1.351868 8.340588 4.376919 15 6 0 -1.362343 7.116070 3.454837 16 6 0 -1.474212 7.892836 5.806628 17 6 0 -2.183557 7.277745 8.049045 18 6 0 -0.863938 7.032997 7.768803 19 6 0 2.979735 4.694523 11.262892 20 6 0 0.123598 6.439554 8.679948 21 6 0 -0.114759 6.363680 10.059698 22 6 0 0.815705 5.790189 10.909673 23 6 0 2.015250 5.284737 10.389202 24 6 0 2.268860 5.362396 9.013678 25 6 0 1.328749 5.935230 8.172197 26 6 0 0.065417 9.648016 2.731833 27 6 0 1.181932 9.294133 1.974005 28 6 0 1.294472 9.726229 0.661790 29 6 0 0.328222 10.510806 0.052517 30 6 0 -0.790360 10.871021 0.796339 31 6 0 -0.900855 10.438654 2.107409 32 1 0 3.995470 11.851813 6.101305 33 1 0 0.834168 12.593244 3.499035 34 1 0 0.907119 7.988418 5.327387 35 1 0 -2.211774 8.973375 4.140049 36 1 0 -2.733598 7.070154 8.955702 37 1 0 -1.028450 6.771511 10.479527 38 1 0 0.624304 5.738326 11.976028 39 1 0 3.197529 4.971559 8.611792 40 1 0 1.519881 5.989437 7.106321 41 1 0 1.956959 8.682336 2.418512 42 1 0 0.450740 10.829934 -0.976322 43 1 0 -1.578964 11.482782 0.372262 44 1 0 -0.940227 11.085489 4.834446 45 1 0 -0.254945 10.108834 6.145723 46 1 0 -0.479312 6.499201 3.636941 47 1 0 -2.254892 6.511461 3.634822 48 1 0 -1.362582 7.423907 2.406342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911398 0.000000 3 F 8.709743 5.418604 0.000000 4 O 4.636739 4.240901 4.791079 0.000000 5 N 5.438696 3.886350 5.596393 2.840687 0.000000 6 N 5.921681 5.186246 6.199315 3.083744 1.348438 7 N 7.624447 5.333725 5.636370 4.485329 2.190196 8 N 2.553808 5.260429 7.406058 2.762324 4.370337 9 N 9.343458 12.685462 13.148023 9.012158 10.157759 10 C 7.203588 5.848396 6.171170 4.056387 2.080486 11 C 6.592238 4.025931 5.235987 3.797649 1.344936 12 C 4.083617 3.011198 5.823803 2.419728 1.444226 13 C 4.031102 2.882711 4.878374 1.401877 2.494510 14 C 2.845048 3.002526 5.874988 2.437019 3.842451 15 C 3.712943 3.807556 5.596036 2.954755 5.048655 16 C 1.735187 4.223308 7.158522 2.932265 4.259155 17 C 1.713355 6.330183 9.522014 4.977404 5.915253 18 C 2.540889 6.344950 8.774484 4.073719 5.332217 19 C 8.184030 11.569174 12.247810 7.977889 9.158277 20 C 3.980067 7.628969 9.473486 4.750997 6.042136 21 C 4.696024 8.720204 10.830561 6.075065 7.040330 22 C 6.069950 9.945457 11.627288 6.961478 7.949147 23 C 6.759905 10.211331 11.208181 6.764275 7.990911 24 C 6.292590 9.302471 9.903039 5.605959 7.126397 25 C 4.977759 7.982936 8.964920 4.467708 6.102947 26 C 5.259494 2.373014 3.623582 2.356324 3.013411 27 C 6.418112 3.622230 2.346423 2.646540 3.655727 28 C 7.587479 4.076257 1.342347 4.031677 4.673268 29 C 7.833084 3.615181 2.350270 4.944158 5.147451 30 C 6.919183 2.342432 3.607214 4.794724 4.710790 31 C 5.598935 1.353145 4.065700 3.683530 3.680829 32 H 7.988151 6.923581 6.819297 4.781734 3.122521 33 H 6.778638 3.420463 5.031764 4.284750 2.135278 34 H 4.104728 4.776692 5.736384 0.976743 3.226664 35 H 2.842042 2.284635 6.223756 3.354869 4.113399 36 H 2.448294 7.240432 10.601749 6.041251 6.839101 37 H 4.419990 8.731475 11.360829 6.578568 7.294724 38 H 6.767159 10.808577 12.676616 7.983864 8.800332 39 H 7.118227 9.742167 9.741308 5.792655 7.451215 40 H 4.921296 7.361809 7.953682 3.615788 5.600794 41 H 6.556095 4.511077 2.589298 2.247398 3.768670 42 H 8.866827 4.503122 2.594367 5.988347 6.116446 43 H 7.359813 2.554423 4.507282 5.764140 5.441625 44 H 4.149880 2.310159 6.143990 3.358791 2.072646 45 H 3.491390 3.838473 6.765821 2.722263 2.042162 46 H 4.205790 4.649472 5.472880 2.618294 5.172282 47 H 3.463381 4.388217 6.570843 3.938013 5.954074 48 H 4.608660 3.470424 4.877697 3.354514 5.254031 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432712 6.421990 0.000000 9 N 9.167897 11.250910 7.627893 0.000000 10 C 1.320751 1.357191 5.724968 9.937455 0.000000 11 C 2.201712 1.320921 5.658065 11.327552 2.085035 12 C 2.430045 3.599429 3.369505 10.037840 3.468639 13 C 3.295631 4.406518 2.967147 10.005784 4.286202 14 C 4.604418 5.890080 2.476140 10.045525 5.721692 15 C 5.732887 6.922346 3.169617 10.357280 6.774187 16 C 4.703135 6.422224 1.304069 8.888479 5.974164 17 C 6.016662 8.029648 2.305341 7.756306 7.332723 18 C 5.229319 7.356200 1.377481 6.858898 6.534021 19 C 8.234081 10.375698 6.482781 1.162331 9.088856 20 C 5.617026 7.854548 2.461083 5.390125 6.837881 21 C 6.532491 8.786125 3.730599 4.829831 7.710071 22 C 7.256509 9.507049 4.874953 3.508159 8.325485 23 C 7.178996 9.386487 5.085958 2.591289 8.153347 24 C 6.353611 8.517321 4.248167 3.509500 7.328916 25 C 5.520178 7.712422 2.867505 4.831652 6.630016 26 C 4.026894 4.366232 4.423738 11.341231 4.654988 27 C 4.401366 4.470754 5.181133 11.509714 4.777739 28 C 5.487562 5.048504 6.530435 12.823742 5.627074 29 C 6.179152 5.509483 7.204391 13.913101 6.302359 30 C 5.919159 5.420657 6.684940 13.783887 6.209288 31 C 4.911711 4.869175 5.359638 12.563993 5.435414 32 H 2.099964 2.150013 6.343746 9.637461 1.081812 33 H 3.230455 2.148390 6.153131 12.272739 3.145201 34 H 3.239207 5.016519 1.915227 8.159882 4.374946 35 H 5.082500 6.127468 3.320759 10.942018 6.139298 36 H 6.885769 8.919586 3.349169 7.712392 8.186265 37 H 6.903025 9.112928 4.071765 5.633644 8.106108 38 H 8.089214 10.321479 5.833797 3.489793 9.127106 39 H 6.612126 8.660297 4.888196 3.492684 7.465586 40 H 5.106344 7.190767 2.519941 5.646309 6.192281 41 H 4.190406 4.534433 4.924465 10.702250 4.578460 42 H 7.126990 6.235598 8.277837 14.915012 7.128080 43 H 6.715601 6.093718 7.445779 14.696241 6.979255 44 H 3.257742 3.958138 4.082525 10.968940 4.115929 45 H 2.515381 4.185040 2.759196 9.212356 3.745355 46 H 5.631210 6.950429 2.986331 9.629682 6.655985 47 H 6.631674 7.912927 3.468294 10.537644 7.735495 48 H 6.078906 6.931775 4.176431 11.319064 6.977636 11 12 13 14 15 11 C 0.000000 12 C 2.521871 0.000000 13 C 3.376541 1.552397 0.000000 14 C 4.787702 2.542295 1.564006 0.000000 15 C 5.880986 3.914509 2.559521 1.532902 0.000000 16 C 5.443590 2.965454 2.519293 1.503169 2.479273 17 C 7.205455 4.782391 4.812476 3.912269 4.669826 18 C 6.664826 4.379519 4.265426 3.667799 4.343456 19 C 10.365995 8.961032 8.922408 8.914774 9.256525 20 C 7.379214 5.359545 5.278036 4.930212 5.474255 21 C 8.372942 6.405186 6.524654 6.142685 6.763633 22 C 9.251399 7.484129 7.590640 7.340285 7.878860 23 C 9.248109 7.672090 7.623011 7.538120 7.927630 24 C 8.357993 6.825605 6.590682 6.593848 6.867439 25 C 7.381009 5.626833 5.335147 5.232168 5.557863 26 C 3.298513 2.514215 1.523577 2.534635 2.995327 27 C 3.715542 3.581480 2.532380 3.619859 3.661988 28 C 4.379193 4.721706 3.806811 4.767106 4.655395 29 C 4.687712 5.080768 4.350507 5.121816 5.094902 30 C 4.358259 4.392346 3.848281 4.420287 4.636209 31 C 3.667635 3.108357 2.562043 3.123455 3.614983 32 H 3.129842 4.455190 5.212031 6.625423 7.624776 33 H 1.081178 2.857385 3.579655 4.861534 5.901360 34 H 4.378965 2.657120 1.921960 2.475971 3.068858 35 H 4.904643 2.737497 2.167646 1.093602 2.154212 36 H 8.124706 5.740386 5.871775 4.948579 5.669388 37 H 8.619697 6.560820 6.817923 6.309391 7.041055 38 H 10.091692 8.347259 8.553591 8.271849 8.857519 39 H 8.604032 7.281120 6.931223 7.069760 7.210100 40 H 6.826535 5.136093 4.615971 4.607004 4.786423 41 H 4.003455 3.821817 2.723783 3.860114 3.813780 42 H 5.520009 6.128683 5.434352 6.172797 6.059309 43 H 5.007386 5.073219 4.697539 5.095315 5.349520 44 H 2.723467 1.091316 2.188169 2.813052 4.223481 45 H 3.300827 1.091453 2.176489 2.731044 4.174187 46 H 6.060771 4.218440 2.781335 2.167862 1.092443 47 H 6.834325 4.708121 3.511275 2.170684 1.092973 48 H 5.862044 4.237243 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735481 6.607680 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719644 3.026246 2.501490 3.716134 1.402242 22 C 5.975443 4.403588 3.772378 2.451178 2.423296 23 C 6.322856 5.203690 4.267625 1.428958 2.798838 24 C 5.540658 4.941973 3.762319 2.451604 2.423591 25 C 4.157491 3.762154 2.485095 3.717191 1.401621 26 C 3.860761 6.240898 5.750921 10.286365 6.758527 27 C 4.869058 7.231766 6.548129 10.520072 7.364669 28 C 6.123422 8.524277 7.900751 11.855022 8.744372 29 C 6.573608 8.983661 8.547366 12.904735 9.541987 30 C 5.868580 8.213061 7.959340 12.724444 9.089802 31 C 4.527046 6.851255 6.606909 11.483766 7.761480 32 H 6.758532 7.930710 7.043819 8.882595 7.136760 33 H 5.722538 7.619960 7.213240 11.281433 8.075560 34 H 2.430955 4.179085 3.163856 7.097584 3.775255 35 H 2.118737 4.261009 4.330079 9.797716 5.699552 36 H 3.489918 1.080586 2.214890 6.603705 2.938923 37 H 4.826185 2.738209 2.728271 4.581821 2.162382 38 H 6.863468 5.067060 4.646696 2.673227 3.406842 39 H 6.182877 5.881433 4.632026 2.674418 3.407154 40 H 3.778455 4.032854 2.685236 4.591847 2.151397 41 H 4.886263 7.128789 6.269241 9.755602 6.899047 42 H 7.638088 10.050612 9.624049 13.922552 10.612540 43 H 6.513909 8.773874 8.661447 13.618664 9.866636 44 H 3.379839 5.135993 5.003895 9.876005 6.124077 45 H 2.551910 3.918831 3.530727 8.121781 4.475400 46 H 2.763979 4.793457 4.183916 8.566037 5.079269 47 H 2.689684 4.480808 4.392784 9.428151 5.578143 48 H 3.434282 5.703986 5.399763 10.234438 6.521948 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426822 1.400862 0.000000 25 C 2.414528 2.788912 2.410298 1.385654 0.000000 26 C 8.032243 9.073193 9.026370 7.917277 6.706590 27 C 8.697550 9.605098 9.358697 8.136151 7.051337 28 C 10.080344 10.988209 10.717692 9.473463 8.413029 29 C 10.841520 11.849038 11.704910 10.515446 9.373694 30 C 10.323874 11.431265 11.449936 10.355116 9.124469 31 C 8.970075 10.101220 10.181091 9.138492 7.876142 32 H 7.917225 8.365081 8.089117 7.319537 6.812191 33 H 9.096715 10.059794 10.113537 9.206236 8.149368 34 H 5.106738 6.000207 5.844640 4.726422 3.533595 35 H 6.800751 8.070075 8.397957 7.541055 6.166348 36 H 2.928520 4.248985 5.272020 5.286245 4.290058 37 H 1.085087 2.132821 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158354 3.409019 3.873519 39 H 3.873716 3.409324 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394010 2.142933 1.084233 41 H 8.249600 9.042499 8.664812 7.390229 6.406725 42 H 11.918932 12.915460 12.742528 11.532546 10.412705 43 H 11.054208 12.213807 12.315568 11.266718 10.003454 44 H 7.090848 8.248144 8.557971 7.779332 6.543241 45 H 5.418950 6.518604 6.814162 6.092900 4.902413 46 H 6.434521 7.421078 7.300054 6.144434 4.914844 47 H 6.773554 7.929203 8.084591 7.121571 5.810533 48 H 7.826557 8.928640 8.928149 7.816270 6.534868 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395957 2.380279 2.723385 2.395500 1.384939 32 H 5.626311 5.611803 6.434426 7.199642 7.211712 33 H 3.139099 3.651136 4.059756 4.058449 3.593009 34 H 3.193686 3.609097 4.993779 5.875527 5.632160 35 H 2.761126 4.038796 4.995882 5.052049 4.099009 36 H 7.294957 8.307920 9.595262 10.023948 9.208581 37 H 8.336521 9.142937 10.512577 11.159991 10.517927 38 H 10.052521 10.629919 12.015178 12.846570 12.382701 39 H 8.139613 8.173585 9.456799 10.591382 10.572995 40 H 5.885305 6.113582 7.452946 8.462799 8.305597 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411440 3.870182 3.380227 2.164331 1.084430 44 H 2.738363 3.986808 4.924686 4.980569 4.046575 45 H 3.459716 4.486824 5.711445 6.134234 5.429872 46 H 3.321294 3.651949 4.734084 5.439962 5.222890 47 H 4.004648 4.723699 5.636633 5.958200 5.404406 48 H 2.663041 3.187351 3.924803 4.234177 3.847355 31 32 33 34 35 31 C 0.000000 32 H 6.474737 0.000000 33 H 3.096641 4.161173 0.000000 34 H 4.431781 5.006264 4.955059 0.000000 35 H 2.827928 7.117711 4.774109 3.479570 0.000000 36 H 7.848876 8.734541 8.544513 5.221369 5.204331 37 H 9.140928 8.379621 9.278425 5.636650 6.814501 38 H 11.036704 9.124246 10.903823 7.024765 8.939320 39 H 9.433603 7.367303 9.477122 5.013455 8.079082 40 H 7.116503 6.442519 7.555990 2.745179 5.623869 41 H 3.368759 5.269163 4.209915 3.169422 4.519594 42 H 3.389588 7.981363 4.825463 6.929592 6.059129 43 H 2.135596 8.002027 4.102809 6.553201 4.570973 44 H 2.802976 5.152989 2.684237 3.639715 2.561259 45 H 4.102921 4.594124 3.789910 2.552691 3.023438 46 H 4.246936 7.399137 6.235512 2.645292 3.062039 47 H 4.425975 8.583119 6.822669 3.878723 2.513590 48 H 3.064515 7.871964 5.722039 3.742020 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306244 0.000000 38 H 4.708678 2.457353 0.000000 39 H 6.300844 4.958543 4.304358 0.000000 40 H 4.762378 4.299319 4.957738 2.473261 0.000000 41 H 8.205809 8.805899 10.089067 7.325680 5.423863 42 H 11.086976 12.243172 13.918260 11.567080 9.481697 43 H 9.720077 11.164942 13.133947 11.536930 9.226441 44 H 6.026926 7.105288 9.057710 8.292738 6.097810 45 H 4.824238 5.524299 7.339406 6.662782 4.587176 46 H 5.804912 6.869984 8.446139 6.371969 4.036487 47 H 5.371504 6.958575 8.857947 7.541248 5.154874 48 H 6.700667 8.106391 9.918054 8.081845 5.697025 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953017 2.522813 0.000000 44 H 4.472758 5.980395 4.525142 0.000000 45 H 4.562841 7.193157 6.080593 1.772827 0.000000 46 H 3.490855 6.395502 6.058337 4.762405 4.401566 47 H 4.892013 6.872576 5.984581 4.908073 4.821360 48 H 3.550090 5.131430 4.545191 4.413757 4.734835 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305669 0.0724291 0.0656209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9869047800 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= 0.000018 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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 381. Iteration 1 A*A^-1 deviation from orthogonality is 3.24D-15 for 1351 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 376. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2207 1156. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 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 -0.000000037 0.000000003 -0.000000106 2 9 0.000000190 0.000000704 0.000000407 3 9 0.000000118 0.000000840 0.000000174 4 8 0.000000030 0.000000115 -0.000000029 5 7 0.000000106 -0.000000114 0.000000566 6 7 0.000000179 -0.000000157 0.000000365 7 7 0.000000559 -0.000000100 0.000000909 8 7 -0.000000060 -0.000000203 -0.000000328 9 7 -0.000000443 -0.000001488 -0.000000800 10 6 0.000000322 -0.000000135 0.000000593 11 6 0.000000326 0.000000059 0.000000714 12 6 0.000000143 0.000000154 0.000000353 13 6 -0.000000014 0.000000301 0.000000061 14 6 -0.000000049 0.000000319 -0.000000089 15 6 -0.000000076 0.000000571 -0.000000259 16 6 -0.000000008 0.000000179 -0.000000044 17 6 -0.000000227 -0.000000284 -0.000000216 18 6 -0.000000151 -0.000000183 -0.000000343 19 6 -0.000000385 -0.000001301 -0.000000695 20 6 -0.000000192 -0.000000627 -0.000000381 21 6 -0.000000228 -0.000000808 -0.000000344 22 6 -0.000000269 -0.000001100 -0.000000518 23 6 -0.000000283 -0.000001079 -0.000000583 24 6 -0.000000248 -0.000000826 -0.000000481 25 6 -0.000000276 -0.000000577 -0.000000525 26 6 0.000000107 0.000000513 0.000000245 27 6 0.000000063 0.000000579 0.000000172 28 6 0.000000124 0.000000827 0.000000236 29 6 0.000000216 0.000000992 0.000000383 30 6 0.000000248 0.000000962 0.000000416 31 6 0.000000237 0.000000714 0.000000364 32 1 0.000000245 -0.000000438 0.000000626 33 1 0.000000314 0.000000341 0.000000691 34 1 0.000000008 -0.000000088 -0.000000071 35 1 0.000000031 0.000000441 0.000000067 36 1 -0.000000159 -0.000000392 -0.000000318 37 1 -0.000000194 -0.000000834 -0.000000343 38 1 -0.000000298 -0.000001245 -0.000000525 39 1 -0.000000327 -0.000000814 -0.000000650 40 1 -0.000000222 -0.000000376 -0.000000487 41 1 0.000000054 0.000000409 0.000000044 42 1 0.000000241 0.000001187 0.000000434 43 1 0.000000293 0.000001114 0.000000533 44 1 0.000000224 0.000000247 0.000000479 45 1 0.000000151 -0.000000096 0.000000289 46 1 -0.000000158 0.000000403 -0.000000379 47 1 -0.000000157 0.000000570 -0.000000387 48 1 -0.000000069 0.000000721 -0.000000220 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001488 RMS 0.000000480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000172 RMS 0.000000042 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= -2.05D-11 DEPred=-1.07D-11 R= 1.90D+00 Trust test= 1.90D+00 RLast= 6.89D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 0 0 0 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00202 0.00320 0.00325 0.00409 0.00721 Eigenvalues --- 0.00936 0.00972 0.01273 0.01402 0.01637 Eigenvalues --- 0.01803 0.01893 0.02042 0.02078 0.02078 Eigenvalues --- 0.02139 0.02146 0.02169 0.02184 0.02191 Eigenvalues --- 0.02196 0.02211 0.02219 0.02224 0.02237 Eigenvalues --- 0.02244 0.02263 0.02268 0.02298 0.02409 Eigenvalues --- 0.02440 0.02499 0.03170 0.04531 0.04727 Eigenvalues --- 0.04817 0.05032 0.05391 0.05539 0.05602 Eigenvalues --- 0.05676 0.05853 0.06236 0.06672 0.07165 Eigenvalues --- 0.07369 0.08493 0.08629 0.09746 0.12680 Eigenvalues --- 0.15052 0.15332 0.15715 0.15876 0.15951 Eigenvalues --- 0.15990 0.16000 0.16001 0.16005 0.16007 Eigenvalues --- 0.16017 0.16045 0.16126 0.16766 0.17993 Eigenvalues --- 0.19017 0.19358 0.20569 0.21671 0.22104 Eigenvalues --- 0.22258 0.22910 0.23128 0.23395 0.23864 Eigenvalues --- 0.24226 0.24524 0.24696 0.24924 0.24987 Eigenvalues --- 0.25018 0.25157 0.25738 0.25793 0.26638 Eigenvalues --- 0.27446 0.27850 0.29489 0.29878 0.30685 Eigenvalues --- 0.32303 0.33424 0.34455 0.34478 0.34557 Eigenvalues --- 0.34589 0.34687 0.34797 0.34899 0.35335 Eigenvalues --- 0.35419 0.35457 0.35465 0.35493 0.35496 Eigenvalues --- 0.35660 0.35850 0.35974 0.36517 0.36838 Eigenvalues --- 0.39809 0.40528 0.41108 0.41817 0.42415 Eigenvalues --- 0.42973 0.43965 0.45499 0.45847 0.46705 Eigenvalues --- 0.46902 0.46936 0.47298 0.47602 0.47670 Eigenvalues --- 0.48056 0.48213 0.49213 0.51433 0.52353 Eigenvalues --- 0.52731 0.54230 0.54264 0.56490 0.59567 Eigenvalues --- 0.63752 0.68127 1.26531 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-3.18758799D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01794323D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002244 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 0.00000 0.00000 -0.00000 -0.00000 3.27903 R2 3.23777 -0.00000 0.00000 -0.00000 -0.00000 3.23777 R3 2.55707 0.00000 0.00000 -0.00000 -0.00000 2.55707 R4 2.53667 0.00000 0.00000 0.00000 0.00000 2.53667 R5 2.64916 0.00000 0.00000 0.00000 0.00000 2.64916 R6 1.84578 0.00000 0.00000 -0.00000 -0.00000 1.84578 R7 2.54818 -0.00000 0.00000 -0.00000 -0.00000 2.54818 R8 2.54156 0.00000 0.00000 -0.00000 -0.00000 2.54156 R9 2.72919 0.00000 0.00000 0.00000 0.00000 2.72919 R10 2.49586 0.00000 0.00000 0.00000 0.00000 2.49586 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49618 0.00000 0.00000 0.00000 0.00000 2.49618 R13 2.46433 -0.00000 0.00000 0.00000 0.00000 2.46433 R14 2.60306 0.00000 0.00000 -0.00000 -0.00000 2.60306 R15 2.19649 -0.00000 0.00000 0.00000 0.00000 2.19649 R16 2.04433 -0.00000 0.00000 -0.00000 -0.00000 2.04433 R17 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R18 2.93360 0.00000 0.00000 0.00000 0.00000 2.93360 R19 2.06229 0.00000 0.00000 -0.00000 -0.00000 2.06229 R20 2.06255 0.00000 0.00000 -0.00000 -0.00000 2.06255 R21 2.95554 -0.00000 0.00000 -0.00000 -0.00000 2.95554 R22 2.87914 -0.00000 0.00000 -0.00000 -0.00000 2.87914 R23 2.89676 -0.00000 0.00000 0.00000 0.00000 2.89676 R24 2.84058 -0.00000 0.00000 0.00000 0.00000 2.84058 R25 2.06661 0.00000 0.00000 0.00000 0.00000 2.06661 R26 2.06442 0.00000 0.00000 0.00000 0.00000 2.06442 R27 2.06542 -0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06500 0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59094 0.00000 0.00000 0.00000 0.00000 2.59095 R30 2.04201 -0.00000 0.00000 -0.00000 -0.00000 2.04201 R31 2.77577 0.00000 0.00000 0.00000 0.00000 2.77577 R32 2.70034 -0.00000 0.00000 -0.00000 -0.00000 2.70034 R33 2.64985 0.00000 0.00000 0.00000 0.00000 2.64985 R34 2.64868 0.00000 0.00000 -0.00000 -0.00000 2.64868 R35 2.61651 0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05052 -0.00000 0.00000 -0.00000 -0.00000 2.05052 R37 2.64918 -0.00000 0.00000 0.00000 0.00000 2.64918 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64725 -0.00000 0.00000 -0.00000 -0.00000 2.64725 R40 2.61851 0.00000 0.00000 0.00000 0.00000 2.61851 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 2.63625 -0.00000 0.00000 -0.00000 -0.00000 2.63625 R44 2.63798 -0.00000 0.00000 -0.00000 -0.00000 2.63798 R45 2.61936 -0.00000 0.00000 -0.00000 -0.00000 2.61936 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61876 -0.00000 0.00000 0.00000 0.00000 2.61876 R48 2.62818 -0.00000 0.00000 -0.00000 -0.00000 2.62818 R49 2.04873 -0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61715 0.00000 0.00000 0.00000 0.00000 2.61715 R51 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56465 0.00000 0.00000 0.00000 0.00000 1.56465 A2 1.85758 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 0.000135 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.059456D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963931 7.975233 6.692538 2 9 0 -2.001262 10.812197 2.800646 3 9 0 2.380787 9.369806 -0.041611 4 8 0 1.081694 8.427958 4.472778 5 7 0 1.113063 11.199951 5.092890 6 7 0 2.115471 10.928005 5.952836 7 7 0 2.702500 12.609285 4.559577 8 7 0 -0.488441 7.381190 6.490048 9 7 0 3.763522 4.213868 11.973990 10 6 0 3.041953 11.797871 5.593186 11 6 0 1.480437 12.199208 4.271078 12 6 0 -0.110829 10.433502 5.113687 13 6 0 -0.055748 9.193712 4.181044 14 6 0 -1.351872 8.340596 4.376922 15 6 0 -1.362352 7.116078 3.454840 16 6 0 -1.474214 7.892842 5.806631 17 6 0 -2.183561 7.277736 8.049043 18 6 0 -0.863940 7.032998 7.768804 19 6 0 2.979742 4.694534 11.262891 20 6 0 0.123598 6.439556 8.679948 21 6 0 -0.114774 6.363648 10.059694 22 6 0 0.815692 5.790159 10.909668 23 6 0 2.015254 5.284745 10.389201 24 6 0 2.268880 5.362439 9.013682 25 6 0 1.328765 5.935269 8.172201 26 6 0 0.065413 9.648017 2.731833 27 6 0 1.181925 9.294127 1.974003 28 6 0 1.294464 9.726219 0.661786 29 6 0 0.328216 10.510799 0.052514 30 6 0 -0.790364 10.871020 0.796337 31 6 0 -0.900857 10.438657 2.107409 32 1 0 3.995472 11.851799 6.101328 33 1 0 0.834206 12.593221 3.499011 34 1 0 0.907116 7.988422 5.327388 35 1 0 -2.211778 8.973384 4.140055 36 1 0 -2.733604 7.070138 8.955697 37 1 0 -1.028480 6.771449 10.479520 38 1 0 0.624278 5.738268 11.976020 39 1 0 3.197561 4.971631 8.611799 40 1 0 1.519909 5.989502 7.106329 41 1 0 1.956950 8.682328 2.418510 42 1 0 0.450732 10.829923 -0.976326 43 1 0 -1.578965 11.482782 0.372260 44 1 0 -0.940221 11.085501 4.834442 45 1 0 -0.254947 10.108843 6.145722 46 1 0 -0.479323 6.499206 3.636943 47 1 0 -2.254902 6.511471 3.634827 48 1 0 -1.362592 7.423915 2.406346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911407 0.000000 3 F 8.709741 5.418604 0.000000 4 O 4.636741 4.240900 4.791078 0.000000 5 N 5.438708 3.886355 5.596397 2.840681 0.000000 6 N 5.921684 5.186251 6.199336 3.083748 1.348438 7 N 7.624461 5.333736 5.636369 4.485315 2.190196 8 N 2.553808 5.260430 7.406054 2.762322 4.370332 9 N 9.343459 12.685461 13.148016 9.012155 10.157747 10 C 7.203594 5.848405 6.171189 4.056383 2.080486 11 C 6.592256 4.025940 5.235975 3.797632 1.344936 12 C 4.083631 3.011197 5.823804 2.419728 1.444226 13 C 4.031106 2.882710 4.878373 1.401878 2.494509 14 C 2.845048 3.002527 5.874986 2.437019 3.842451 15 C 3.712935 3.807555 5.596030 2.954756 5.048653 16 C 1.735187 4.223311 7.158519 2.932265 4.259154 17 C 1.713355 6.330191 9.522012 4.977406 5.915263 18 C 2.540889 6.344954 8.774480 4.073719 5.332218 19 C 8.184031 11.569174 12.247803 7.977887 9.158267 20 C 3.980067 7.628972 9.473482 4.750997 6.042134 21 C 4.696024 8.720218 10.830567 6.075075 7.040352 22 C 6.069950 9.945468 11.627292 6.961487 7.949163 23 C 6.759906 10.211332 11.208175 6.764273 7.990902 24 C 6.292592 9.302462 9.903022 5.605946 7.126365 25 C 4.977760 7.982927 8.964904 4.467693 6.102914 26 C 5.259497 2.373014 3.623582 2.356324 3.013413 27 C 6.418112 3.622230 2.346423 2.646539 3.655730 28 C 7.587479 4.076257 1.342347 4.031676 4.673272 29 C 7.833086 3.615181 2.350270 4.944157 5.147456 30 C 6.919187 2.342432 3.607214 4.794723 4.710795 31 C 5.598941 1.353145 4.065700 3.683529 3.680834 32 H 7.988153 6.923590 6.819325 4.781733 3.122521 33 H 6.778662 3.420473 5.031731 4.284727 2.135278 34 H 4.104730 4.776692 5.736382 0.976743 3.226658 35 H 2.842042 2.284637 6.223756 3.354870 4.113400 36 H 2.448293 7.240441 10.601746 6.041253 6.839114 37 H 4.419990 8.731499 11.360844 6.578587 7.294767 38 H 6.767159 10.808594 12.676626 7.983878 8.800362 39 H 7.118228 9.742150 9.741282 5.792632 7.451163 40 H 4.921298 7.361789 7.953654 3.615756 5.600735 41 H 6.556093 4.511077 2.589297 2.247397 3.768671 42 H 8.866829 4.503122 2.594368 5.988346 6.116452 43 H 7.359819 2.554423 4.507282 5.764140 5.441632 44 H 4.149902 2.310158 6.143988 3.358791 2.072647 45 H 3.491402 3.838470 6.765822 2.722264 2.042161 46 H 4.205781 4.649471 5.472872 2.618296 5.172280 47 H 3.463368 4.388216 6.570836 3.938014 5.954073 48 H 4.608653 3.470422 4.877691 3.354516 5.254030 6 7 8 9 10 6 N 0.000000 7 N 2.261078 0.000000 8 N 4.432703 6.421978 0.000000 9 N 9.167879 11.250881 7.627893 0.000000 10 C 1.320751 1.357191 5.724955 9.937426 0.000000 11 C 2.201712 1.320922 5.658057 11.327532 2.085035 12 C 2.430045 3.599430 3.369505 10.037838 3.468639 13 C 3.295635 4.406514 2.967146 10.005782 4.286203 14 C 4.604418 5.890077 2.476140 10.045525 5.721691 15 C 5.732890 6.922340 3.169620 10.357283 6.774187 16 C 4.703130 6.422221 1.304069 8.888479 5.974159 17 C 6.016663 8.029657 2.305341 7.756307 7.332725 18 C 5.229313 7.356196 1.377481 6.858899 6.534013 19 C 8.234064 10.375672 6.482781 1.162331 9.088830 20 C 5.617017 7.854537 2.461083 5.390125 6.837868 21 C 6.532506 8.786143 3.730602 4.829831 7.710085 22 C 7.256520 9.507060 4.874955 3.508159 8.325493 23 C 7.178981 9.386464 5.085958 2.591288 8.153324 24 C 6.353570 8.517269 4.248165 3.509501 7.328863 25 C 5.520136 7.712373 2.867502 4.831652 6.629965 26 C 4.026906 4.366233 4.423736 11.341228 4.654998 27 C 4.401383 4.470751 5.181130 11.509709 4.777753 28 C 5.487581 5.048506 6.530432 12.823736 5.627091 29 C 6.179170 5.509491 7.204389 13.913097 6.302378 30 C 5.919172 5.420668 6.684939 13.783884 6.209304 31 C 4.911721 4.869183 5.359638 12.563991 5.435426 32 H 2.099964 2.150013 6.343732 9.637425 1.081812 33 H 3.230454 2.148390 6.153126 12.272722 3.145201 34 H 3.239206 5.016504 1.915226 8.159880 4.374938 35 H 5.082500 6.127472 3.320759 10.942018 6.139300 36 H 6.885771 8.919600 3.349169 7.712395 8.186269 37 H 6.903062 9.112973 4.071771 5.633644 8.106146 38 H 8.089238 10.321507 5.833800 3.489793 9.127130 39 H 6.612065 8.660217 4.888192 3.492684 7.465507 40 H 5.106276 7.190688 2.519935 5.646309 6.192202 41 H 4.190424 4.534424 4.924461 10.702244 4.578472 42 H 7.127009 6.235608 8.277835 14.915008 7.128102 43 H 6.715613 6.093733 7.445779 14.696239 6.979271 44 H 3.257739 3.958142 4.082530 10.968942 4.115929 45 H 2.515375 4.185040 2.759197 9.212358 3.745352 46 H 5.631215 6.950419 2.986334 9.629686 6.655984 47 H 6.631674 7.912923 3.468297 10.537650 7.735494 48 H 6.078911 6.931771 4.176433 11.319067 6.977640 11 12 13 14 15 11 C 0.000000 12 C 2.521872 0.000000 13 C 3.376534 1.552397 0.000000 14 C 4.787700 2.542295 1.564006 0.000000 15 C 5.880978 3.914509 2.559521 1.532902 0.000000 16 C 5.443590 2.965458 2.519293 1.503169 2.479273 17 C 7.205470 4.782404 4.812480 3.912269 4.669819 18 C 6.664827 4.379526 4.265428 3.667799 4.343454 19 C 10.365978 8.961032 8.922407 8.914775 9.256528 20 C 7.379210 5.359550 5.278037 4.930212 5.474256 21 C 8.372965 6.405210 6.524666 6.142689 6.763630 22 C 9.251415 7.484148 7.590650 7.340288 7.878857 23 C 9.248095 7.672091 7.623010 7.538120 7.927633 24 C 8.357952 6.825588 6.590670 6.593846 6.867446 25 C 7.380969 5.626814 5.335135 5.232166 5.557870 26 C 3.298507 2.514215 1.523577 2.534634 2.995324 27 C 3.715530 3.581480 2.532379 3.619857 3.661983 28 C 4.379184 4.721707 3.806811 4.767104 4.655390 29 C 4.687710 5.080768 4.350507 5.121815 5.094897 30 C 4.358262 4.392345 3.848281 4.420286 4.636205 31 C 3.667638 3.108356 2.562043 3.123455 3.614980 32 H 3.129842 4.455190 5.212035 6.625422 7.624778 33 H 1.081178 2.857386 3.579643 4.861531 5.901348 34 H 4.378951 2.657122 1.921961 2.475972 3.068860 35 H 4.904647 2.737497 2.167647 1.093602 2.154212 36 H 8.124725 5.740401 5.871779 4.948578 5.669380 37 H 8.619744 6.560860 6.817945 6.309398 7.041049 38 H 10.091723 8.347288 8.553606 8.271854 8.857514 39 H 8.603967 7.281090 6.931203 7.069756 7.210110 40 H 6.826467 5.136055 4.615945 4.606998 4.786436 41 H 4.003439 3.821819 2.723783 3.860112 3.813776 42 H 5.520008 6.128684 5.434352 6.172796 6.059304 43 H 5.007394 5.073218 4.697539 5.095315 5.349517 44 H 2.723473 1.091316 2.188170 2.813057 4.223484 45 H 3.300829 1.091452 2.176489 2.731043 4.174186 46 H 6.060760 4.218441 2.781335 2.167862 1.092443 47 H 6.834320 4.708121 3.511274 2.170683 1.092973 48 H 5.862036 4.237242 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735482 6.607681 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719646 3.026244 2.501491 3.716134 1.402242 22 C 5.975445 4.403587 3.772379 2.451178 2.423296 23 C 6.322856 5.203691 4.267626 1.428957 2.798839 24 C 5.540656 4.941975 3.762320 2.451604 2.423591 25 C 4.157489 3.762157 2.485095 3.717191 1.401621 26 C 3.860761 6.240901 5.750922 10.286363 6.758527 27 C 4.869056 7.231766 6.548128 10.520068 7.364667 28 C 6.123420 8.524276 7.900749 11.855017 8.744369 29 C 6.573607 8.983663 8.547366 12.904731 9.541986 30 C 5.868580 8.213065 7.959341 12.724442 9.089803 31 C 4.527047 6.851260 6.606911 11.483765 7.761481 32 H 6.758525 7.930707 7.043807 8.882561 7.136741 33 H 5.722540 7.619979 7.213245 11.281418 8.075559 34 H 2.430955 4.179087 3.163856 7.097582 3.775255 35 H 2.118737 4.261010 4.330079 9.797715 5.699552 36 H 3.489918 1.080586 2.214891 6.603708 2.938924 37 H 4.826189 2.738204 2.728272 4.581821 2.162382 38 H 6.863470 5.067058 4.646696 2.673227 3.406842 39 H 6.182874 5.881436 4.632027 2.674419 3.407154 40 H 3.778451 4.032859 2.685236 4.591847 2.151397 41 H 4.886260 7.128787 6.269238 9.755597 6.899044 42 H 7.638087 10.050613 9.624048 13.922547 10.612539 43 H 6.513910 8.773879 8.661449 13.618662 9.866637 44 H 3.379848 5.136013 5.003906 9.876007 6.124086 45 H 2.551912 3.918846 3.530735 8.121784 4.475407 46 H 2.763978 4.793450 4.183914 8.566041 5.079269 47 H 2.689683 4.480798 4.392782 9.428156 5.578143 48 H 3.434282 5.703980 5.399762 10.234441 6.521948 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426822 1.400862 0.000000 25 C 2.414528 2.788912 2.410298 1.385655 0.000000 26 C 8.032254 9.073201 9.026368 7.917265 6.706577 27 C 8.697559 9.605104 9.358693 8.136137 7.051322 28 C 10.080352 10.988215 10.717688 9.473448 8.413014 29 C 10.841529 11.849045 11.704907 10.515433 9.373681 30 C 10.323885 11.431274 11.449934 10.355105 9.124457 31 C 8.970087 10.101230 10.181090 9.138481 7.876130 32 H 7.917234 8.365084 8.089087 7.319476 6.812135 33 H 9.096741 10.059812 10.113526 9.206198 8.149332 34 H 5.106748 6.000215 5.844638 4.726410 3.533580 35 H 6.800755 8.070078 8.397957 7.541052 6.166344 36 H 2.928516 4.248983 5.272022 5.286251 4.290064 37 H 1.085087 2.132821 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158354 3.409018 3.873519 39 H 3.873716 3.409325 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394009 2.142933 1.084233 41 H 8.249606 9.042504 8.664807 7.390214 6.406708 42 H 11.918941 12.915467 12.742525 11.532533 10.412691 43 H 11.054219 12.213817 12.315567 11.266707 10.003444 44 H 7.090876 8.248167 8.557976 7.779320 6.543228 45 H 5.418977 6.518626 6.814165 6.092885 4.902396 46 H 6.434516 7.421075 7.300056 6.144443 4.914853 47 H 6.773545 7.929197 8.084594 7.121584 5.810547 48 H 7.826555 8.928638 8.928151 7.816276 6.534873 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395956 2.380279 2.723385 2.395500 1.384939 32 H 5.626324 5.611822 6.434450 7.199667 7.211732 33 H 3.139081 3.651106 4.059726 4.058430 3.593000 34 H 3.193685 3.609096 4.993777 5.875526 5.632160 35 H 2.761127 4.038796 4.995883 5.052050 4.099011 36 H 7.294960 8.307920 9.595262 10.023949 9.208585 37 H 8.336541 9.142954 10.512594 11.160010 10.517948 38 H 10.052535 10.629931 12.015189 12.846583 12.382716 39 H 8.139591 8.173561 9.456775 10.591359 10.572974 40 H 5.885279 6.113554 7.452919 8.462775 8.305575 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411440 3.870182 3.380227 2.164331 1.084429 44 H 2.738362 3.986807 4.924684 4.980567 4.046573 45 H 3.459715 4.486825 5.711446 6.134234 5.429871 46 H 3.321291 3.651944 4.734077 5.439956 5.222886 47 H 4.004645 4.723694 5.636628 5.958195 5.404402 48 H 2.663037 3.187346 3.924797 4.234171 3.847350 31 32 33 34 35 31 C 0.000000 32 H 6.474751 0.000000 33 H 3.096634 4.161173 0.000000 34 H 4.431781 5.006258 4.955042 0.000000 35 H 2.827930 7.117712 4.774115 3.479570 0.000000 36 H 7.848881 8.734540 8.544538 5.221371 5.204330 37 H 9.140949 8.379656 9.278477 5.636668 6.814509 38 H 11.036719 9.124266 10.903858 7.024777 8.939325 39 H 9.433584 7.367214 9.477060 5.013435 8.079077 40 H 7.116480 6.442435 7.555926 2.745146 5.623862 41 H 3.368759 5.269181 4.209883 3.169420 4.519594 42 H 3.389588 7.981391 4.825445 6.929591 6.059130 43 H 2.135596 8.002046 4.102809 6.553201 4.570975 44 H 2.802974 5.152988 2.684247 3.639718 2.561264 45 H 4.102919 4.594119 3.789916 2.552694 3.023434 46 H 4.246933 7.399138 6.235495 2.645294 3.062039 47 H 4.425973 8.583118 6.822662 3.878725 2.513589 48 H 3.064512 7.871970 5.722024 3.742022 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306232 0.000000 38 H 4.708673 2.457352 0.000000 39 H 6.300851 4.958543 4.304358 0.000000 40 H 4.762386 4.299319 4.957738 2.473261 0.000000 41 H 8.205807 8.805915 10.089078 7.325655 5.423832 42 H 11.086978 12.243190 13.918274 11.567057 9.481673 43 H 9.720083 11.164964 13.133962 11.536911 9.226420 44 H 6.026948 7.105332 9.057742 8.292712 6.097779 45 H 4.824254 5.524343 7.339437 6.662755 4.587139 46 H 5.804903 6.869975 8.446133 6.371982 4.036504 47 H 5.371492 6.958558 8.857936 7.541268 5.154899 48 H 6.700660 8.106386 9.918051 8.081853 5.697034 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953017 2.522812 0.000000 44 H 4.472758 5.980393 4.525140 0.000000 45 H 4.562843 7.193157 6.080592 1.772827 0.000000 46 H 3.490849 6.395496 6.058333 4.762408 4.401567 47 H 4.892008 6.872570 5.984578 4.908077 4.821359 48 H 3.550086 5.131423 4.545187 4.413758 4.734833 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305667 0.0724292 0.0656209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9870653738 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1019. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2093 281. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1019. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3112 1481. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 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 -0.000000021 0.000000057 -0.000000044 2 9 0.000000225 0.000000690 0.000000400 3 9 0.000000097 0.000000870 0.000000175 4 8 0.000000028 0.000000128 -0.000000179 5 7 0.000000199 0.000000055 0.000000414 6 7 0.000000302 -0.000000296 0.000000716 7 7 0.000000132 -0.000000054 0.000000742 8 7 -0.000000105 -0.000000010 -0.000000271 9 7 -0.000000389 -0.000001532 -0.000000745 10 6 0.000000268 -0.000000346 0.000000494 11 6 0.000000398 0.000000267 0.000000699 12 6 0.000000274 0.000000018 0.000000286 13 6 0.000000156 0.000000320 0.000000189 14 6 0.000000064 0.000000266 -0.000000015 15 6 -0.000000162 0.000000486 -0.000000252 16 6 -0.000000162 0.000000006 -0.000000233 17 6 -0.000000107 -0.000000170 -0.000000380 18 6 -0.000000221 -0.000000518 -0.000000017 19 6 -0.000000571 -0.000001181 -0.000000887 20 6 -0.000000189 -0.000000525 -0.000000425 21 6 -0.000000223 -0.000000835 -0.000000445 22 6 -0.000000088 -0.000001093 -0.000000581 23 6 -0.000000275 -0.000001099 -0.000000473 24 6 -0.000000408 -0.000000826 -0.000000498 25 6 -0.000000144 -0.000000624 -0.000000417 26 6 0.000000160 0.000000539 0.000000162 27 6 0.000000154 0.000000550 0.000000119 28 6 0.000000109 0.000000814 0.000000205 29 6 0.000000256 0.000001015 0.000000366 30 6 0.000000244 0.000000953 0.000000451 31 6 0.000000083 0.000000780 0.000000266 32 1 0.000000284 -0.000000440 0.000000663 33 1 0.000000388 0.000000321 0.000000822 34 1 -0.000000129 -0.000000031 0.000000059 35 1 0.000000079 0.000000516 0.000000064 36 1 -0.000000124 -0.000000393 -0.000000268 37 1 -0.000000191 -0.000000786 -0.000000326 38 1 -0.000000292 -0.000001210 -0.000000534 39 1 -0.000000362 -0.000000846 -0.000000637 40 1 -0.000000246 -0.000000450 -0.000000470 41 1 0.000000011 0.000000450 0.000000058 42 1 0.000000255 0.000001184 0.000000439 43 1 0.000000285 0.000001110 0.000000541 44 1 0.000000224 0.000000216 0.000000446 45 1 0.000000102 -0.000000043 0.000000342 46 1 -0.000000145 0.000000428 -0.000000386 47 1 -0.000000152 0.000000553 -0.000000409 48 1 -0.000000068 0.000000714 -0.000000225 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001532 RMS 0.000000483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000255 RMS 0.000000058 Search for a local minimum. Step number 33 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 33 DE= 4.68D-11 DEPred=-1.06D-11 R=-4.42D+00 Trust test=-4.42D+00 RLast= 6.98D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 0 0 0 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00204 0.00296 0.00326 0.00407 0.00739 Eigenvalues --- 0.00951 0.00968 0.01278 0.01389 0.01636 Eigenvalues --- 0.01803 0.01896 0.02043 0.02078 0.02079 Eigenvalues --- 0.02139 0.02149 0.02170 0.02184 0.02191 Eigenvalues --- 0.02196 0.02210 0.02220 0.02225 0.02237 Eigenvalues --- 0.02244 0.02263 0.02268 0.02300 0.02412 Eigenvalues --- 0.02440 0.02499 0.03175 0.04537 0.04729 Eigenvalues --- 0.04848 0.05031 0.05403 0.05544 0.05605 Eigenvalues --- 0.05630 0.05902 0.06291 0.06674 0.07149 Eigenvalues --- 0.07387 0.08490 0.08625 0.09750 0.12669 Eigenvalues --- 0.15040 0.15325 0.15748 0.15883 0.15952 Eigenvalues --- 0.15987 0.16001 0.16001 0.16005 0.16007 Eigenvalues --- 0.16018 0.16044 0.16127 0.16764 0.18130 Eigenvalues --- 0.19030 0.19351 0.20492 0.21778 0.22113 Eigenvalues --- 0.22296 0.22918 0.23118 0.23398 0.23859 Eigenvalues --- 0.24212 0.24513 0.24700 0.24922 0.24987 Eigenvalues --- 0.25020 0.25161 0.25740 0.25817 0.26610 Eigenvalues --- 0.27423 0.27845 0.29487 0.29856 0.30662 Eigenvalues --- 0.32320 0.33439 0.34454 0.34483 0.34558 Eigenvalues --- 0.34589 0.34690 0.34798 0.34907 0.35336 Eigenvalues --- 0.35419 0.35457 0.35463 0.35494 0.35497 Eigenvalues --- 0.35660 0.35850 0.35975 0.36523 0.36882 Eigenvalues --- 0.39826 0.40531 0.41078 0.41808 0.42417 Eigenvalues --- 0.42959 0.43984 0.45494 0.45877 0.46705 Eigenvalues --- 0.46914 0.46993 0.47349 0.47619 0.47672 Eigenvalues --- 0.48057 0.48221 0.49176 0.51492 0.52455 Eigenvalues --- 0.52623 0.54205 0.54314 0.56498 0.59541 Eigenvalues --- 0.63618 0.68217 1.26506 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-6.12591117D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.03975463D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003269 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 0.00000 0.00000 0.00000 0.00000 3.27903 R2 3.23777 -0.00000 0.00000 0.00000 0.00000 3.23777 R3 2.55707 -0.00000 0.00000 0.00000 0.00000 2.55707 R4 2.53667 -0.00000 0.00000 -0.00000 -0.00000 2.53667 R5 2.64916 -0.00000 0.00000 -0.00000 -0.00000 2.64916 R6 1.84578 0.00000 0.00000 0.00000 0.00000 1.84578 R7 2.54818 0.00000 0.00000 0.00000 0.00000 2.54818 R8 2.54156 -0.00000 0.00000 0.00000 0.00000 2.54156 R9 2.72919 -0.00000 0.00000 -0.00000 -0.00000 2.72919 R10 2.49586 -0.00000 0.00000 -0.00000 -0.00000 2.49586 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49618 -0.00000 0.00000 -0.00000 -0.00000 2.49618 R13 2.46433 0.00000 0.00000 -0.00000 -0.00000 2.46433 R14 2.60306 0.00000 0.00000 0.00000 0.00000 2.60306 R15 2.19649 0.00000 0.00000 0.00000 0.00000 2.19649 R16 2.04433 0.00000 0.00000 0.00000 0.00000 2.04433 R17 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R18 2.93360 0.00000 0.00000 -0.00000 -0.00000 2.93360 R19 2.06229 0.00000 0.00000 0.00000 0.00000 2.06229 R20 2.06255 0.00000 0.00000 0.00000 0.00000 2.06255 R21 2.95554 0.00000 0.00000 0.00000 0.00000 2.95554 R22 2.87914 0.00000 0.00000 0.00000 0.00000 2.87914 R23 2.89676 0.00000 0.00000 -0.00000 -0.00000 2.89676 R24 2.84058 0.00000 0.00000 -0.00000 -0.00000 2.84058 R25 2.06661 0.00000 0.00000 -0.00000 -0.00000 2.06661 R26 2.06442 0.00000 0.00000 -0.00000 -0.00000 2.06442 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59095 -0.00000 0.00000 -0.00000 -0.00000 2.59094 R30 2.04201 0.00000 0.00000 0.00000 0.00000 2.04201 R31 2.77577 -0.00000 0.00000 -0.00000 -0.00000 2.77577 R32 2.70034 -0.00000 0.00000 -0.00000 -0.00000 2.70034 R33 2.64985 -0.00000 0.00000 -0.00000 -0.00000 2.64985 R34 2.64868 0.00000 0.00000 0.00000 0.00000 2.64868 R35 2.61651 -0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05052 0.00000 0.00000 0.00000 0.00000 2.05052 R37 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64725 -0.00000 0.00000 0.00000 0.00000 2.64725 R40 2.61851 -0.00000 0.00000 -0.00000 -0.00000 2.61851 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 2.63625 0.00000 0.00000 0.00000 0.00000 2.63625 R44 2.63798 0.00000 0.00000 0.00000 0.00000 2.63798 R45 2.61936 0.00000 0.00000 0.00000 0.00000 2.61936 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61876 -0.00000 0.00000 -0.00000 -0.00000 2.61876 R48 2.62818 0.00000 0.00000 -0.00000 -0.00000 2.62818 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61715 -0.00000 0.00000 -0.00000 -0.00000 2.61715 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56465 0.00000 0.00000 -0.00000 -0.00000 1.56465 A2 1.85758 -0.00000 0.00000 -0.00000 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0.01441 D103 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D104 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D105 -0.01260 -0.00000 0.00000 0.00000 0.00000 -0.01260 D106 3.12607 -0.00000 0.00000 -0.00000 -0.00000 3.12606 D107 -3.13848 -0.00000 0.00000 0.00000 0.00000 -3.13848 D108 0.00019 -0.00000 0.00000 0.00000 0.00000 0.00019 D109 3.14106 -0.00000 0.00000 -0.00000 -0.00000 3.14106 D110 -0.00037 -0.00000 0.00000 -0.00000 -0.00000 -0.00037 D111 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D112 -3.14090 0.00000 0.00000 0.00000 0.00000 -3.14090 D113 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14117 D114 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D115 0.00026 -0.00000 0.00000 0.00000 0.00000 0.00026 D116 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D117 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D120 0.00106 0.00000 0.00000 -0.00000 -0.00000 0.00106 D121 3.13842 -0.00000 0.00000 -0.00000 -0.00000 3.13842 D122 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D123 -0.00389 -0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14058 0.00000 0.00000 0.00000 0.00000 3.14058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000197 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.110695D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963923 7.975244 6.692538 2 9 0 -2.001262 10.812186 2.800645 3 9 0 2.380803 9.369829 -0.041604 4 8 0 1.081699 8.427953 4.472777 5 7 0 1.113051 11.199955 5.092890 6 7 0 2.115477 10.928005 5.952814 7 7 0 2.702462 12.609322 4.559581 8 7 0 -0.488440 7.381178 6.490044 9 7 0 3.763510 4.213848 11.973991 10 6 0 3.041941 11.797890 5.593167 11 6 0 1.480399 12.199235 4.271094 12 6 0 -0.110832 10.433492 5.113690 13 6 0 -0.055744 9.193705 4.181044 14 6 0 -1.351866 8.340585 4.376918 15 6 0 -1.362339 7.116067 3.454836 16 6 0 -1.474211 7.892833 5.806626 17 6 0 -2.183555 7.277749 8.049045 18 6 0 -0.863937 7.032997 7.768803 19 6 0 2.979732 4.694518 11.262892 20 6 0 0.123599 6.439553 8.679948 21 6 0 -0.114752 6.363695 10.059700 22 6 0 0.815712 5.790203 10.909675 23 6 0 2.015248 5.284734 10.389202 24 6 0 2.268852 5.362377 9.013676 25 6 0 1.328742 5.935212 8.172195 26 6 0 0.065419 9.648016 2.731834 27 6 0 1.181935 9.294135 1.974006 28 6 0 1.294476 9.726232 0.661792 29 6 0 0.328225 10.510809 0.052519 30 6 0 -0.790358 10.871021 0.796340 31 6 0 -0.900854 10.438653 2.107410 32 1 0 3.995468 11.851820 6.101295 33 1 0 0.834151 12.593255 3.499046 34 1 0 0.907121 7.988416 5.327387 35 1 0 -2.211773 8.973371 4.140047 36 1 0 -2.733596 7.070160 8.955703 37 1 0 -1.028436 6.771540 10.479530 38 1 0 0.624316 5.738352 11.976032 39 1 0 3.197514 4.971527 8.611789 40 1 0 1.519868 5.989408 7.106317 41 1 0 1.956962 8.682339 2.418514 42 1 0 0.450744 10.829938 -0.976320 43 1 0 -1.578962 11.482781 0.372263 44 1 0 -0.940230 11.085484 4.834448 45 1 0 -0.254944 10.108830 6.145724 46 1 0 -0.479308 6.499198 3.636942 47 1 0 -2.254888 6.511457 3.634820 48 1 0 -1.362576 7.423904 2.406341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911394 0.000000 3 F 8.709744 5.418604 0.000000 4 O 4.636738 4.240901 4.791079 0.000000 5 N 5.438691 3.886347 5.596390 2.840689 0.000000 6 N 5.921680 5.186244 6.199303 3.083742 1.348438 7 N 7.624441 5.333720 5.636371 4.485337 2.190196 8 N 2.553808 5.260429 7.406059 2.762325 4.370340 9 N 9.343458 12.685462 13.148024 9.012159 10.157765 10 C 7.203586 5.848392 6.171161 4.056389 2.080486 11 C 6.592230 4.025927 5.235993 3.797658 1.344936 12 C 4.083611 3.011198 5.823803 2.419728 1.444226 13 C 4.031099 2.882711 4.878374 1.401877 2.494511 14 C 2.845048 3.002526 5.874989 2.437019 3.842451 15 C 3.712946 3.807557 5.596039 2.954754 5.048655 16 C 1.735187 4.223307 7.158522 2.932266 4.259155 17 C 1.713355 6.330180 9.522015 4.977404 5.915249 18 C 2.540889 6.344948 8.774484 4.073719 5.332217 19 C 8.184029 11.569174 12.247811 7.977890 9.158282 20 C 3.980067 7.628968 9.473487 4.750997 6.042138 21 C 4.696025 8.720199 10.830557 6.075061 7.040321 22 C 6.069950 9.945453 11.627285 6.961475 7.949140 23 C 6.759905 10.211331 11.208182 6.764276 7.990915 24 C 6.292590 9.302475 9.903045 5.605966 7.126413 25 C 4.977759 7.982941 8.964926 4.467715 6.102963 26 C 5.259492 2.373014 3.623582 2.356324 3.013409 27 C 6.418111 3.622230 2.346423 2.646540 3.655726 28 C 7.587478 4.076257 1.342347 4.031676 4.673265 29 C 7.833083 3.615181 2.350270 4.944158 5.147447 30 C 6.919181 2.342432 3.607214 4.794723 4.710786 31 C 5.598933 1.353145 4.065700 3.683530 3.680827 32 H 7.988150 6.923576 6.819284 4.781735 3.122521 33 H 6.778628 3.420458 5.031780 4.284761 2.135278 34 H 4.104728 4.776692 5.736384 0.976743 3.226667 35 H 2.842041 2.284635 6.223756 3.354869 4.113398 36 H 2.448294 7.240429 10.601749 6.041250 6.839095 37 H 4.419991 8.731465 11.360821 6.578560 7.294705 38 H 6.767160 10.808570 12.676610 7.983858 8.800319 39 H 7.118226 9.742174 9.741318 5.792665 7.451238 40 H 4.921294 7.361817 7.953693 3.615802 5.600821 41 H 6.556095 4.511077 2.589298 2.247398 3.768669 42 H 8.866826 4.503122 2.594367 5.988347 6.116442 43 H 7.359811 2.554423 4.507282 5.764140 5.441622 44 H 4.149871 2.310159 6.143991 3.358791 2.072646 45 H 3.491384 3.838475 6.765820 2.722263 2.042162 46 H 4.205792 4.649474 5.472884 2.618294 5.172283 47 H 3.463386 4.388217 6.570845 3.938013 5.954074 48 H 4.608663 3.470426 4.877699 3.354513 5.254031 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432717 6.421996 0.000000 9 N 9.167905 11.250923 7.627892 0.000000 10 C 1.320751 1.357191 5.724974 9.937468 0.000000 11 C 2.201712 1.320921 5.658069 11.327561 2.085035 12 C 2.430046 3.599429 3.369505 10.037840 3.468639 13 C 3.295628 4.406521 2.967147 10.005784 4.286201 14 C 4.604417 5.890081 2.476140 10.045524 5.721692 15 C 5.732885 6.922349 3.169616 10.357278 6.774187 16 C 4.703136 6.422225 1.304069 8.888478 5.974166 17 C 6.016662 8.029644 2.305341 7.756305 7.332723 18 C 5.229322 7.356202 1.377481 6.858898 6.534025 19 C 8.234088 10.375710 6.482780 1.162331 9.088869 20 C 5.617031 7.854553 2.461083 5.390124 6.837888 21 C 6.532484 8.786117 3.730598 4.829831 7.710065 22 C 7.256505 9.507045 4.874952 3.508159 8.325483 23 C 7.179003 9.386497 5.085958 2.591288 8.153358 24 C 6.353629 8.517346 4.248168 3.509500 7.328941 25 C 5.520197 7.712446 2.867507 4.831651 6.630039 26 C 4.026888 4.366233 4.423738 11.341232 4.654984 27 C 4.401357 4.470756 5.181134 11.509715 4.777733 28 C 5.487552 5.048504 6.530436 12.823743 5.627065 29 C 6.179143 5.509479 7.204392 13.913102 6.302350 30 C 5.919151 5.420652 6.684940 13.783888 6.209280 31 C 4.911705 4.869171 5.359638 12.563993 5.435408 32 H 2.099964 2.150013 6.343753 9.637478 1.081812 33 H 3.230455 2.148390 6.153135 12.272747 3.145201 34 H 3.239207 5.016527 1.915228 8.159882 4.374950 35 H 5.082500 6.127467 3.320759 10.942017 6.139298 36 H 6.885769 8.919581 3.349169 7.712391 8.186263 37 H 6.903009 9.112907 4.071763 5.633644 8.106090 38 H 8.089203 10.321466 5.833796 3.489793 9.127096 39 H 6.612154 8.660333 4.888197 3.492683 7.465622 40 H 5.106374 7.190803 2.519943 5.646308 6.192317 41 H 4.190396 4.534438 4.924466 10.702251 4.578456 42 H 7.126981 6.235594 8.277838 14.915013 7.128071 43 H 6.715595 6.093711 7.445780 14.696241 6.979246 44 H 3.257743 3.958136 4.082523 10.968939 4.115929 45 H 2.515384 4.185040 2.759196 9.212355 3.745357 46 H 5.631208 6.950435 2.986329 9.629680 6.655986 47 H 6.631673 7.912930 3.468293 10.537642 7.735496 48 H 6.078902 6.931777 4.176430 11.319061 6.977635 11 12 13 14 15 11 C 0.000000 12 C 2.521871 0.000000 13 C 3.376545 1.552397 0.000000 14 C 4.787704 2.542295 1.564006 0.000000 15 C 5.880990 3.914509 2.559522 1.532902 0.000000 16 C 5.443590 2.965453 2.519292 1.503169 2.479274 17 C 7.205450 4.782385 4.812474 3.912269 4.669828 18 C 6.664826 4.379516 4.265425 3.667798 4.343456 19 C 10.366003 8.961032 8.922408 8.914773 9.256523 20 C 7.379217 5.359543 5.278035 4.930212 5.474255 21 C 8.372933 6.405176 6.524649 6.142684 6.763635 22 C 9.251393 7.484121 7.590636 7.340284 7.878861 23 C 9.248116 7.672089 7.623011 7.538119 7.927629 24 C 8.358013 6.825613 6.590687 6.593849 6.867436 25 C 7.381028 5.626841 5.335153 5.232170 5.557859 26 C 3.298516 2.514215 1.523577 2.534635 2.995328 27 C 3.715548 3.581479 2.532380 3.619860 3.661989 28 C 4.379198 4.721706 3.806811 4.767107 4.655398 29 C 4.687714 5.080768 4.350507 5.121817 5.094904 30 C 4.358257 4.392345 3.848281 4.420287 4.636211 31 C 3.667634 3.108357 2.562043 3.123455 3.614984 32 H 3.129842 4.455190 5.212030 6.625424 7.624776 33 H 1.081178 2.857384 3.579661 4.861537 5.901366 34 H 4.378972 2.657121 1.921960 2.475972 3.068858 35 H 4.904642 2.737497 2.167646 1.093602 2.154212 36 H 8.124699 5.740380 5.871772 4.948579 5.669391 37 H 8.619676 6.560802 6.817913 6.309389 7.041059 38 H 10.091678 8.347247 8.553584 8.271847 8.857521 39 H 8.604062 7.281134 6.931232 7.069762 7.210095 40 H 6.826566 5.136110 4.615983 4.607006 4.786417 41 H 4.003464 3.821817 2.723783 3.860115 3.813782 42 H 5.520010 6.128683 5.434352 6.172798 6.059311 43 H 5.007382 5.073218 4.697539 5.095315 5.349522 44 H 2.723464 1.091316 2.188169 2.813050 4.223480 45 H 3.300826 1.091453 2.176489 2.731045 4.174187 46 H 6.060778 4.218440 2.781335 2.167862 1.092443 47 H 6.834328 4.708120 3.511275 2.170683 1.092973 48 H 5.862048 4.237243 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735481 6.607679 5.696572 0.000000 20 C 3.594579 2.534476 1.468873 4.227794 0.000000 21 C 4.719643 3.026247 2.501490 3.716134 1.402242 22 C 5.975443 4.403589 3.772379 2.451177 2.423296 23 C 6.322856 5.203690 4.267625 1.428957 2.798838 24 C 5.540658 4.941972 3.762319 2.451603 2.423591 25 C 4.157491 3.762153 2.485095 3.717190 1.401621 26 C 3.860761 6.240897 5.750920 10.286366 6.758527 27 C 4.869058 7.231765 6.548130 10.520073 7.364670 28 C 6.123422 8.524276 7.900751 11.855023 8.744372 29 C 6.573608 8.983660 8.547366 12.904735 9.541988 30 C 5.868579 8.213059 7.959339 12.724444 9.089802 31 C 4.527045 6.851254 6.606908 11.483766 7.761480 32 H 6.758535 7.930712 7.043824 8.882610 7.136768 33 H 5.722537 7.619951 7.213238 11.281440 8.075561 34 H 2.430956 4.179085 3.163856 7.097585 3.775255 35 H 2.118737 4.261009 4.330078 9.797715 5.699552 36 H 3.489918 1.080586 2.214890 6.603704 2.938923 37 H 4.826183 2.738212 2.728271 4.581821 2.162382 38 H 6.863467 5.067061 4.646696 2.673227 3.406842 39 H 6.182878 5.881432 4.632026 2.674418 3.407154 40 H 3.778456 4.032852 2.685236 4.591847 2.151397 41 H 4.886264 7.128790 6.269242 9.755603 6.899048 42 H 7.638088 10.050612 9.624049 13.922552 10.612540 43 H 6.513909 8.773872 8.661446 13.618664 9.866636 44 H 3.379835 5.135985 5.003889 9.876003 6.124074 45 H 2.551909 3.918825 3.530723 8.121780 4.475397 46 H 2.763979 4.793460 4.183917 8.566035 5.079268 47 H 2.689684 4.480813 4.392786 9.428149 5.578144 48 H 3.434282 5.703988 5.399763 10.234436 6.521948 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788973 2.426822 1.400862 0.000000 25 C 2.414528 2.788912 2.410298 1.385654 0.000000 26 C 8.032238 9.073189 9.026370 7.917282 6.706595 27 C 8.697546 9.605094 9.358698 8.136157 7.051344 28 C 10.080340 10.988206 10.717693 9.473469 8.413035 29 C 10.841515 11.849034 11.704910 10.515451 9.373700 30 C 10.323869 11.431261 11.449936 10.355121 9.124474 31 C 8.970070 10.101216 10.181091 9.138497 7.876147 32 H 7.917221 8.365081 8.089131 7.319565 6.812217 33 H 9.096704 10.059786 10.113542 9.206254 8.149385 34 H 5.106734 6.000204 5.844640 4.726428 3.533602 35 H 6.800750 8.070074 8.397957 7.541056 6.166349 36 H 2.928523 4.248986 5.272019 5.286243 4.290056 37 H 1.085087 2.132822 3.388622 3.873832 3.402870 38 H 2.146999 1.084637 2.158353 3.409019 3.873519 39 H 3.873716 3.409324 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394010 2.142933 1.084233 41 H 8.249596 9.042496 8.664813 7.390236 6.406731 42 H 11.918928 12.915456 12.742529 11.532552 10.412710 43 H 11.054203 12.213803 12.315568 11.266723 10.003459 44 H 7.090837 8.248135 8.557970 7.779338 6.543247 45 H 5.418939 6.518595 6.814160 6.092907 4.902421 46 H 6.434523 7.421079 7.300052 6.144430 4.914839 47 H 6.773559 7.929207 8.084590 7.121566 5.810527 48 H 7.826558 8.928640 8.928147 7.816267 6.534865 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395957 2.380279 2.723385 2.395500 1.384939 32 H 5.626306 5.611795 6.434414 7.199630 7.211703 33 H 3.139108 3.651150 4.059770 4.058459 3.593012 34 H 3.193686 3.609097 4.993779 5.875527 5.632160 35 H 2.761126 4.038796 4.995883 5.052049 4.099009 36 H 7.294956 8.307920 9.595262 10.023947 9.208579 37 H 8.336512 9.142929 10.512569 11.159983 10.517918 38 H 10.052514 10.629913 12.015172 12.846563 12.382694 39 H 8.139622 8.173595 9.456809 10.591391 10.573003 40 H 5.885316 6.113594 7.452957 8.462810 8.305607 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411440 3.870182 3.380227 2.164331 1.084429 44 H 2.738363 3.986809 4.924687 4.980570 4.046576 45 H 3.459716 4.486823 5.711445 6.134234 5.429873 46 H 3.321296 3.651952 4.734087 5.439965 5.222893 47 H 4.004649 4.723701 5.636635 5.958202 5.404407 48 H 2.663042 3.187352 3.924805 4.234179 3.847357 31 32 33 34 35 31 C 0.000000 32 H 6.474730 0.000000 33 H 3.096643 4.161173 0.000000 34 H 4.431781 5.006267 4.955068 0.000000 35 H 2.827928 7.117711 4.774107 3.479570 0.000000 36 H 7.848873 8.734542 8.544502 5.221369 5.204330 37 H 9.140919 8.379606 9.278403 5.636643 6.814498 38 H 11.036697 9.124237 10.903808 7.024760 8.939318 39 H 9.433612 7.367343 9.477150 5.013464 8.079085 40 H 7.116513 6.442557 7.556019 2.745193 5.623872 41 H 3.368759 5.269155 4.209932 3.169422 4.519594 42 H 3.389588 7.981350 4.825472 6.929592 6.059129 43 H 2.135596 8.002017 4.102808 6.553201 4.570973 44 H 2.802977 5.152989 2.684232 3.639715 2.561257 45 H 4.102922 4.594126 3.789908 2.552690 3.023440 46 H 4.246938 7.399137 6.235522 2.645291 3.062039 47 H 4.425976 8.583119 6.822673 3.878723 2.513590 48 H 3.064517 7.871961 5.722046 3.742019 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306251 0.000000 38 H 4.708681 2.457353 0.000000 39 H 6.300841 4.958543 4.304358 0.000000 40 H 4.762374 4.299319 4.957738 2.473262 0.000000 41 H 8.205809 8.805892 10.089061 7.325691 5.423876 42 H 11.086976 12.243164 13.918254 11.567089 9.481707 43 H 9.720075 11.164933 13.133940 11.536938 9.226450 44 H 6.026917 7.105268 9.057696 8.292750 6.097825 45 H 4.824232 5.524280 7.339392 6.662794 4.587193 46 H 5.804915 6.869987 8.446141 6.371962 4.036478 47 H 5.371509 6.958584 8.857953 7.541239 5.154863 48 H 6.700670 8.106393 9.918055 8.081841 5.697020 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953017 2.522813 0.000000 44 H 4.472759 5.980396 4.525143 0.000000 45 H 4.562840 7.193157 6.080594 1.772827 0.000000 46 H 3.490858 6.395506 6.058339 4.762404 4.401565 47 H 4.892015 6.872578 5.984582 4.908071 4.821360 48 H 3.550091 5.131432 4.545194 4.413757 4.734835 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305670 0.0724290 0.0656209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9868504433 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= 0.000026 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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 245. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 1101 308. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 725. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3638 725. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 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 -0.000000049 0.000000012 -0.000000122 2 9 0.000000224 0.000000684 0.000000390 3 9 0.000000130 0.000000838 0.000000153 4 8 0.000000026 0.000000164 -0.000000081 5 7 0.000000222 -0.000000111 0.000000614 6 7 0.000000053 -0.000000075 0.000000329 7 7 0.000000611 -0.000000012 0.000000831 8 7 -0.000000120 -0.000000182 -0.000000282 9 7 -0.000000481 -0.000001469 -0.000000839 10 6 0.000000302 -0.000000266 0.000000649 11 6 0.000000196 -0.000000048 0.000000749 12 6 0.000000203 0.000000174 0.000000346 13 6 -0.000000004 0.000000378 0.000000012 14 6 -0.000000022 0.000000251 -0.000000110 15 6 -0.000000063 0.000000590 -0.000000253 16 6 -0.000000009 0.000000154 0.000000063 17 6 -0.000000178 -0.000000292 -0.000000196 18 6 -0.000000068 -0.000000184 -0.000000448 19 6 -0.000000223 -0.000001389 -0.000000537 20 6 -0.000000195 -0.000000626 -0.000000416 21 6 -0.000000226 -0.000000791 -0.000000374 22 6 -0.000000351 -0.000001070 -0.000000514 23 6 -0.000000317 -0.000001060 -0.000000621 24 6 -0.000000264 -0.000000795 -0.000000567 25 6 -0.000000337 -0.000000558 -0.000000536 26 6 0.000000120 0.000000497 0.000000225 27 6 0.000000041 0.000000576 0.000000201 28 6 0.000000120 0.000000809 0.000000260 29 6 0.000000240 0.000000999 0.000000351 30 6 0.000000213 0.000000970 0.000000462 31 6 0.000000215 0.000000713 0.000000379 32 1 0.000000283 -0.000000419 0.000000637 33 1 0.000000334 0.000000353 0.000000683 34 1 -0.000000010 -0.000000152 0.000000024 35 1 0.000000027 0.000000449 0.000000059 36 1 -0.000000188 -0.000000404 -0.000000298 37 1 -0.000000208 -0.000000846 -0.000000345 38 1 -0.000000299 -0.000001261 -0.000000513 39 1 -0.000000311 -0.000000809 -0.000000647 40 1 -0.000000214 -0.000000368 -0.000000468 41 1 0.000000038 0.000000419 0.000000034 42 1 0.000000241 0.000001190 0.000000422 43 1 0.000000291 0.000001116 0.000000521 44 1 0.000000231 0.000000247 0.000000494 45 1 0.000000176 -0.000000093 0.000000260 46 1 -0.000000166 0.000000415 -0.000000382 47 1 -0.000000166 0.000000559 -0.000000390 48 1 -0.000000066 0.000000724 -0.000000215 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001469 RMS 0.000000481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000246 RMS 0.000000059 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= -2.86D-11 DEPred=-2.11D-11 R= 1.36D+00 Trust test= 1.36D+00 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 0 0 0 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00200 0.00320 0.00334 0.00413 0.00720 Eigenvalues --- 0.00937 0.00967 0.01268 0.01410 0.01637 Eigenvalues --- 0.01803 0.01895 0.02042 0.02078 0.02078 Eigenvalues --- 0.02139 0.02147 0.02168 0.02184 0.02192 Eigenvalues --- 0.02197 0.02211 0.02219 0.02226 0.02237 Eigenvalues --- 0.02244 0.02263 0.02268 0.02297 0.02408 Eigenvalues --- 0.02441 0.02498 0.03172 0.04531 0.04731 Eigenvalues --- 0.04820 0.05032 0.05393 0.05539 0.05601 Eigenvalues --- 0.05678 0.05854 0.06251 0.06681 0.07177 Eigenvalues --- 0.07367 0.08496 0.08614 0.09749 0.12679 Eigenvalues --- 0.15054 0.15330 0.15686 0.15874 0.15951 Eigenvalues --- 0.15987 0.16001 0.16001 0.16005 0.16007 Eigenvalues --- 0.16019 0.16046 0.16132 0.16777 0.17997 Eigenvalues --- 0.19013 0.19340 0.20563 0.21665 0.22105 Eigenvalues --- 0.22245 0.22907 0.23120 0.23402 0.23867 Eigenvalues --- 0.24230 0.24514 0.24709 0.24923 0.24988 Eigenvalues --- 0.25021 0.25167 0.25740 0.25816 0.26637 Eigenvalues --- 0.27440 0.27873 0.29491 0.29876 0.30684 Eigenvalues --- 0.32305 0.33435 0.34455 0.34480 0.34559 Eigenvalues --- 0.34599 0.34688 0.34800 0.34922 0.35336 Eigenvalues --- 0.35419 0.35457 0.35463 0.35494 0.35496 Eigenvalues --- 0.35660 0.35852 0.35974 0.36520 0.36846 Eigenvalues --- 0.39792 0.40486 0.41128 0.41818 0.42416 Eigenvalues --- 0.42975 0.43950 0.45499 0.45852 0.46708 Eigenvalues --- 0.46908 0.46961 0.47305 0.47603 0.47675 Eigenvalues --- 0.48060 0.48210 0.49250 0.51354 0.52281 Eigenvalues --- 0.52765 0.54193 0.54265 0.56493 0.59547 Eigenvalues --- 0.63642 0.68137 1.26464 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-6.82206246D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00124708D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003301 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 0.00000 0.00000 -0.00000 -0.00000 3.27903 R2 3.23777 -0.00000 0.00000 -0.00000 -0.00000 3.23777 R3 2.55707 -0.00000 0.00000 -0.00000 -0.00000 2.55707 R4 2.53667 0.00000 0.00000 0.00000 0.00000 2.53667 R5 2.64916 0.00000 0.00000 0.00000 0.00000 2.64916 R6 1.84578 0.00000 0.00000 -0.00000 -0.00000 1.84578 R7 2.54818 -0.00000 0.00000 -0.00000 -0.00000 2.54818 R8 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R9 2.72919 -0.00000 0.00000 0.00000 0.00000 2.72919 R10 2.49586 -0.00000 0.00000 0.00000 0.00000 2.49586 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49618 0.00000 0.00000 0.00000 0.00000 2.49618 R13 2.46433 -0.00000 0.00000 0.00000 0.00000 2.46433 R14 2.60306 -0.00000 0.00000 -0.00000 -0.00000 2.60306 R15 2.19649 -0.00000 0.00000 0.00000 0.00000 2.19649 R16 2.04433 -0.00000 0.00000 0.00000 0.00000 2.04433 R17 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R18 2.93360 0.00000 0.00000 0.00000 0.00000 2.93361 R19 2.06229 0.00000 0.00000 -0.00000 -0.00000 2.06229 R20 2.06255 -0.00000 0.00000 -0.00000 -0.00000 2.06255 R21 2.95554 -0.00000 0.00000 -0.00000 -0.00000 2.95554 R22 2.87914 -0.00000 0.00000 -0.00000 -0.00000 2.87914 R23 2.89676 -0.00000 0.00000 0.00000 0.00000 2.89676 R24 2.84058 -0.00000 0.00000 0.00000 0.00000 2.84058 R25 2.06661 0.00000 0.00000 0.00000 0.00000 2.06661 R26 2.06442 -0.00000 0.00000 0.00000 0.00000 2.06442 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06500 -0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59094 0.00000 0.00000 0.00000 0.00000 2.59095 R30 2.04201 0.00000 0.00000 -0.00000 -0.00000 2.04201 R31 2.77577 -0.00000 0.00000 0.00000 0.00000 2.77577 R32 2.70034 0.00000 0.00000 0.00000 0.00000 2.70034 R33 2.64985 0.00000 0.00000 0.00000 0.00000 2.64985 R34 2.64868 -0.00000 0.00000 -0.00000 -0.00000 2.64868 R35 2.61651 0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05052 0.00000 0.00000 -0.00000 -0.00000 2.05052 R37 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R38 2.04967 0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64725 0.00000 0.00000 -0.00000 -0.00000 2.64725 R40 2.61851 0.00000 0.00000 0.00000 0.00000 2.61851 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 2.63625 -0.00000 0.00000 -0.00000 -0.00000 2.63625 R44 2.63798 -0.00000 0.00000 -0.00000 -0.00000 2.63798 R45 2.61936 -0.00000 0.00000 -0.00000 -0.00000 2.61936 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61876 0.00000 0.00000 0.00000 0.00000 2.61876 R48 2.62818 0.00000 0.00000 0.00000 0.00000 2.62818 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61715 -0.00000 0.00000 0.00000 0.00000 2.61715 R51 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56465 -0.00000 0.00000 0.00000 0.00000 1.56465 A2 1.85758 0.00000 0.00000 0.00000 0.00000 1.85758 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.11036 -0.00000 0.00000 -0.00000 -0.00000 2.11036 A5 2.25826 0.00000 0.00000 0.00000 0.00000 2.25826 A6 1.78747 0.00000 0.00000 0.00000 0.00000 1.78747 A7 1.78454 -0.00000 0.00000 0.00000 0.00000 1.78454 A8 1.96018 -0.00000 0.00000 -0.00000 -0.00000 1.96018 A9 2.01053 -0.00000 0.00000 -0.00000 -0.00000 2.01053 A10 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A11 2.15121 0.00000 0.00000 0.00000 0.00000 2.15121 A12 1.92827 0.00000 0.00000 -0.00000 -0.00000 1.92827 A13 2.14580 0.00000 0.00000 0.00000 0.00000 2.14580 A14 2.20906 -0.00000 0.00000 -0.00000 -0.00000 2.20906 A15 1.96613 -0.00000 0.00000 -0.00000 -0.00000 1.96613 A16 1.90001 0.00000 0.00000 0.00000 0.00000 1.90001 A17 1.85811 0.00000 0.00000 -0.00000 -0.00000 1.85811 A18 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A19 1.91261 0.00000 0.00000 -0.00000 -0.00000 1.91261 A20 1.89580 -0.00000 0.00000 0.00000 0.00000 1.89580 A21 1.91772 -0.00000 0.00000 -0.00000 -0.00000 1.91772 A22 1.92664 -0.00000 0.00000 0.00000 0.00000 1.92664 A23 1.87161 0.00000 0.00000 -0.00000 -0.00000 1.87161 A24 1.90814 0.00000 0.00000 0.00000 0.00000 1.90814 A25 1.91361 -0.00000 0.00000 0.00000 0.00000 1.91361 A26 1.92589 -0.00000 0.00000 -0.00000 -0.00000 1.92589 A27 1.94557 -0.00000 0.00000 -0.00000 -0.00000 1.94557 A28 1.92735 0.00000 0.00000 0.00000 0.00000 1.92735 A29 1.88481 0.00000 0.00000 0.00000 0.00000 1.88481 A30 1.91094 -0.00000 0.00000 -0.00000 -0.00000 1.91094 A31 1.90346 0.00000 0.00000 -0.00000 -0.00000 1.90346 A32 1.89059 -0.00000 0.00000 0.00000 0.00000 1.89059 A33 1.92333 -0.00000 0.00000 0.00000 0.00000 1.92333 A34 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A35 1.93064 -0.00000 0.00000 0.00000 0.00000 1.93064 A36 1.89681 0.00000 0.00000 -0.00000 -0.00000 1.89681 A37 1.89567 0.00000 0.00000 0.00000 0.00000 1.89567 A38 1.88984 0.00000 0.00000 -0.00000 -0.00000 1.88984 A39 1.98237 0.00000 0.00000 0.00000 0.00000 1.98237 A40 2.14282 0.00000 0.00000 -0.00000 -0.00000 2.14282 A41 2.15772 -0.00000 0.00000 0.00000 0.00000 2.15772 A42 1.92753 -0.00000 0.00000 -0.00000 -0.00000 1.92753 A43 2.10675 0.00000 0.00000 -0.00000 -0.00000 2.10674 A44 2.24865 0.00000 0.00000 0.00000 0.00000 2.24865 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08828 -0.00000 0.00000 0.00000 0.00000 2.08828 A47 2.20485 0.00000 0.00000 -0.00000 -0.00000 2.20485 A48 2.11523 0.00000 0.00000 0.00000 0.00000 2.11523 A49 2.09293 -0.00000 0.00000 0.00000 0.00000 2.09293 A50 2.07503 0.00000 0.00000 -0.00000 -0.00000 2.07503 A51 2.10856 -0.00000 0.00000 0.00000 0.00000 2.10856 A52 2.09844 -0.00000 0.00000 0.00000 0.00000 2.09844 A53 2.07604 0.00000 0.00000 -0.00000 -0.00000 2.07604 A54 2.09029 0.00000 0.00000 0.00000 0.00000 2.09029 A55 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A56 2.09297 -0.00000 0.00000 -0.00000 -0.00000 2.09297 A57 2.09377 0.00000 0.00000 -0.00000 -0.00000 2.09377 A58 2.09562 0.00000 0.00000 0.00000 0.00000 2.09562 A59 2.09379 -0.00000 0.00000 -0.00000 -0.00000 2.09378 A60 2.09023 0.00000 0.00000 0.00000 0.00000 2.09023 A61 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A62 2.09994 -0.00000 0.00000 -0.00000 -0.00000 2.09994 A63 2.10844 -0.00000 0.00000 0.00000 0.00000 2.10844 A64 2.08255 -0.00000 0.00000 0.00000 0.00000 2.08255 A65 2.09216 0.00000 0.00000 -0.00000 -0.00000 2.09216 A66 2.09985 -0.00000 0.00000 0.00000 0.00000 2.09985 A67 2.14042 0.00000 0.00000 -0.00000 -0.00000 2.14042 A68 2.04281 0.00000 0.00000 0.00000 0.00000 2.04281 A69 2.09460 0.00000 0.00000 -0.00000 -0.00000 2.09460 A70 2.08652 0.00000 0.00000 0.00000 0.00000 2.08652 A71 2.10207 -0.00000 0.00000 -0.00000 -0.00000 2.10207 A72 2.07032 0.00000 0.00000 -0.00000 -0.00000 2.07032 A73 2.07626 -0.00000 0.00000 0.00000 0.00000 2.07626 A74 2.13661 -0.00000 0.00000 -0.00000 -0.00000 2.13661 A75 2.06268 -0.00000 0.00000 0.00000 0.00000 2.06268 A76 2.10028 0.00000 0.00000 0.00000 0.00000 2.10028 A77 2.12022 -0.00000 0.00000 -0.00000 -0.00000 2.12022 A78 2.08244 -0.00000 0.00000 -0.00000 -0.00000 2.08244 A79 2.11981 -0.00000 0.00000 -0.00000 -0.00000 2.11981 A80 2.08094 0.00000 0.00000 0.00000 0.00000 2.08094 A81 2.08299 0.00000 0.00000 -0.00000 -0.00000 2.08299 A82 2.05295 -0.00000 0.00000 0.00000 0.00000 2.05295 A83 2.14724 0.00000 0.00000 -0.00000 -0.00000 2.14724 A84 3.14101 0.00000 0.00000 -0.00000 -0.00000 3.14101 A85 3.14243 0.00000 0.00000 -0.00000 -0.00000 3.14243 D1 0.00062 -0.00000 0.00000 0.00000 0.00000 0.00062 D2 3.11764 -0.00000 0.00000 -0.00001 -0.00001 3.11764 D3 0.00680 0.00000 0.00000 0.00000 0.00000 0.00680 D4 -3.11240 0.00000 0.00000 -0.00000 -0.00000 -3.11241 D5 1.26821 0.00000 0.00000 0.00000 0.00000 1.26822 D6 -0.83759 -0.00000 0.00000 0.00000 0.00000 -0.83759 D7 -2.93622 0.00000 0.00000 0.00000 0.00000 -2.93621 D8 0.00279 -0.00000 0.00000 0.00000 0.00000 0.00279 D9 3.11014 -0.00000 0.00000 -0.00000 -0.00000 3.11014 D10 -0.00386 0.00000 0.00000 -0.00000 -0.00000 -0.00386 D11 -3.13549 -0.00000 0.00000 -0.00000 -0.00000 -3.13549 D12 -3.10744 0.00000 0.00000 0.00000 0.00000 -3.10744 D13 0.04412 0.00000 0.00000 0.00000 0.00000 0.04412 D14 -1.56805 -0.00000 0.00000 -0.00002 -0.00002 -1.56807 D15 2.56942 -0.00000 0.00000 -0.00002 -0.00002 2.56939 D16 0.52871 -0.00000 0.00000 -0.00002 -0.00002 0.52869 D17 1.53182 -0.00000 0.00000 -0.00002 -0.00002 1.53179 D18 -0.61390 -0.00000 0.00000 -0.00003 -0.00003 -0.61393 D19 -2.65461 -0.00000 0.00000 -0.00003 -0.00003 -2.65463 D20 -0.00092 -0.00000 0.00000 -0.00000 -0.00000 -0.00092 D21 3.13317 0.00000 0.00000 -0.00000 -0.00000 3.13317 D22 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D23 -3.13523 0.00000 0.00000 -0.00000 -0.00000 -3.13523 D24 0.00303 -0.00000 0.00000 0.00000 0.00000 0.00303 D25 3.13421 0.00000 0.00000 0.00000 0.00000 3.13421 D26 -0.00791 0.00000 0.00000 -0.00000 -0.00000 -0.00791 D27 -3.12470 0.00000 0.00000 0.00001 0.00001 -3.12469 D28 0.01347 0.00000 0.00000 0.00000 0.00000 0.01347 D29 3.14091 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-0.00000 0.00000 0.00000 0.00000 0.00106 D121 3.13842 0.00000 0.00000 0.00000 0.00000 3.13842 D122 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D123 -0.00389 0.00000 0.00000 0.00000 0.00000 -0.00389 D124 3.14058 -0.00000 0.00000 -0.00000 -0.00000 3.14058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000197 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.377179D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963930 7.975233 6.692538 2 9 0 -2.001262 10.812197 2.800646 3 9 0 2.380786 9.369806 -0.041612 4 8 0 1.081694 8.427958 4.472778 5 7 0 1.113063 11.199951 5.092890 6 7 0 2.115471 10.928006 5.952836 7 7 0 2.702501 12.609285 4.559577 8 7 0 -0.488441 7.381191 6.490048 9 7 0 3.763522 4.213867 11.973990 10 6 0 3.041952 11.797872 5.593187 11 6 0 1.480437 12.199208 4.271078 12 6 0 -0.110829 10.433502 5.113687 13 6 0 -0.055748 9.193712 4.181044 14 6 0 -1.351872 8.340596 4.376922 15 6 0 -1.362352 7.116078 3.454841 16 6 0 -1.474214 7.892843 5.806631 17 6 0 -2.183561 7.277736 8.049043 18 6 0 -0.863940 7.032998 7.768804 19 6 0 2.979741 4.694534 11.262891 20 6 0 0.123598 6.439556 8.679948 21 6 0 -0.114775 6.363647 10.059694 22 6 0 0.815692 5.790158 10.909668 23 6 0 2.015254 5.284745 10.389201 24 6 0 2.268880 5.362439 9.013682 25 6 0 1.328766 5.935269 8.172202 26 6 0 0.065413 9.648017 2.731832 27 6 0 1.181924 9.294127 1.974003 28 6 0 1.294463 9.726219 0.661786 29 6 0 0.328215 10.510799 0.052514 30 6 0 -0.790364 10.871020 0.796337 31 6 0 -0.900857 10.438657 2.107409 32 1 0 3.995472 11.851801 6.101330 33 1 0 0.834208 12.593220 3.499010 34 1 0 0.907116 7.988422 5.327387 35 1 0 -2.211778 8.973384 4.140055 36 1 0 -2.733604 7.070139 8.955697 37 1 0 -1.028480 6.771448 10.479520 38 1 0 0.624278 5.738267 11.976020 39 1 0 3.197562 4.971631 8.611799 40 1 0 1.519910 5.989503 7.106329 41 1 0 1.956950 8.682328 2.418510 42 1 0 0.450731 10.829923 -0.976327 43 1 0 -1.578966 11.482782 0.372260 44 1 0 -0.940221 11.085502 4.834442 45 1 0 -0.254947 10.108843 6.145721 46 1 0 -0.479323 6.499206 3.636943 47 1 0 -2.254902 6.511471 3.634827 48 1 0 -1.362592 7.423915 2.406346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911406 0.000000 3 F 8.709741 5.418604 0.000000 4 O 4.636741 4.240900 4.791078 0.000000 5 N 5.438708 3.886354 5.596397 2.840681 0.000000 6 N 5.921683 5.186251 6.199337 3.083748 1.348438 7 N 7.624460 5.333736 5.636370 4.485314 2.190196 8 N 2.553808 5.260430 7.406054 2.762323 4.370332 9 N 9.343459 12.685461 13.148017 9.012156 10.157748 10 C 7.203594 5.848405 6.171191 4.056383 2.080486 11 C 6.592256 4.025940 5.235975 3.797631 1.344936 12 C 4.083631 3.011196 5.823804 2.419727 1.444226 13 C 4.031106 2.882710 4.878374 1.401878 2.494509 14 C 2.845047 3.002527 5.874985 2.437019 3.842450 15 C 3.712934 3.807555 5.596030 2.954756 5.048653 16 C 1.735187 4.223311 7.158518 2.932265 4.259154 17 C 1.713355 6.330191 9.522012 4.977406 5.915264 18 C 2.540889 6.344954 8.774480 4.073720 5.332218 19 C 8.184030 11.569174 12.247804 7.977887 9.158267 20 C 3.980067 7.628972 9.473482 4.750997 6.042135 21 C 4.696024 8.720218 10.830567 6.075076 7.040353 22 C 6.069950 9.945468 11.627293 6.961487 7.949164 23 C 6.759906 10.211332 11.208176 6.764273 7.990903 24 C 6.292592 9.302462 9.903023 5.605947 7.126365 25 C 4.977760 7.982927 8.964905 4.467693 6.102915 26 C 5.259497 2.373014 3.623582 2.356324 3.013413 27 C 6.418112 3.622230 2.346423 2.646539 3.655730 28 C 7.587478 4.076257 1.342347 4.031676 4.673272 29 C 7.833085 3.615181 2.350270 4.944157 5.147456 30 C 6.919187 2.342432 3.607214 4.794723 4.710795 31 C 5.598940 1.353145 4.065700 3.683529 3.680834 32 H 7.988152 6.923590 6.819328 4.781734 3.122521 33 H 6.778663 3.420473 5.031730 4.284726 2.135278 34 H 4.104730 4.776692 5.736382 0.976743 3.226658 35 H 2.842042 2.284637 6.223756 3.354870 4.113400 36 H 2.448293 7.240441 10.601746 6.041253 6.839114 37 H 4.419989 8.731499 11.360844 6.578588 7.294768 38 H 6.767159 10.808594 12.676627 7.983878 8.800363 39 H 7.118228 9.742150 9.741283 5.792633 7.451163 40 H 4.921298 7.361789 7.953654 3.615756 5.600735 41 H 6.556093 4.511077 2.589297 2.247397 3.768671 42 H 8.866828 4.503122 2.594368 5.988346 6.116452 43 H 7.359819 2.554423 4.507282 5.764139 5.441632 44 H 4.149902 2.310157 6.143988 3.358791 2.072647 45 H 3.491402 3.838470 6.765822 2.722264 2.042161 46 H 4.205780 4.649472 5.472873 2.618297 5.172280 47 H 3.463367 4.388216 6.570836 3.938015 5.954072 48 H 4.608652 3.470422 4.877690 3.354516 5.254030 6 7 8 9 10 6 N 0.000000 7 N 2.261078 0.000000 8 N 4.432703 6.421978 0.000000 9 N 9.167880 11.250881 7.627892 0.000000 10 C 1.320751 1.357191 5.724955 9.937426 0.000000 11 C 2.201712 1.320922 5.658057 11.327533 2.085035 12 C 2.430045 3.599430 3.369506 10.037839 3.468639 13 C 3.295636 4.406514 2.967146 10.005783 4.286204 14 C 4.604417 5.890078 2.476141 10.045525 5.721691 15 C 5.732890 6.922340 3.169620 10.357283 6.774187 16 C 4.703129 6.422221 1.304069 8.888479 5.974158 17 C 6.016663 8.029657 2.305341 7.756307 7.332725 18 C 5.229313 7.356196 1.377481 6.858899 6.534013 19 C 8.234065 10.375672 6.482780 1.162331 9.088830 20 C 5.617017 7.854538 2.461083 5.390125 6.837868 21 C 6.532507 8.786144 3.730602 4.829831 7.710085 22 C 7.256520 9.507061 4.874955 3.508159 8.325493 23 C 7.178982 9.386465 5.085958 2.591288 8.153324 24 C 6.353570 8.517269 4.248165 3.509500 7.328863 25 C 5.520137 7.712373 2.867502 4.831652 6.629965 26 C 4.026906 4.366233 4.423736 11.341229 4.654998 27 C 4.401384 4.470752 5.181130 11.509710 4.777754 28 C 5.487582 5.048507 6.530432 12.823737 5.627093 29 C 6.179171 5.509492 7.204389 13.913097 6.302379 30 C 5.919173 5.420669 6.684939 13.783885 6.209305 31 C 4.911721 4.869183 5.359638 12.563991 5.435426 32 H 2.099964 2.150013 6.343731 9.637425 1.081812 33 H 3.230454 2.148390 6.153126 12.272723 3.145201 34 H 3.239206 5.016504 1.915226 8.159880 4.374938 35 H 5.082500 6.127472 3.320759 10.942018 6.139300 36 H 6.885771 8.919600 3.349170 7.712394 8.186269 37 H 6.903062 9.112974 4.071771 5.633643 8.106147 38 H 8.089239 10.321508 5.833800 3.489793 9.127131 39 H 6.612065 8.660217 4.888192 3.492684 7.465507 40 H 5.106276 7.190688 2.519935 5.646308 6.192202 41 H 4.190425 4.534425 4.924461 10.702245 4.578473 42 H 7.127010 6.235610 8.277835 14.915009 7.128103 43 H 6.715614 6.093734 7.445779 14.696239 6.979272 44 H 3.257739 3.958142 4.082531 10.968943 4.115929 45 H 2.515375 4.185040 2.759197 9.212359 3.745351 46 H 5.631215 6.950419 2.986334 9.629686 6.655985 47 H 6.631674 7.912923 3.468297 10.537650 7.735494 48 H 6.078911 6.931771 4.176433 11.319067 6.977640 11 12 13 14 15 11 C 0.000000 12 C 2.521872 0.000000 13 C 3.376534 1.552397 0.000000 14 C 4.787700 2.542295 1.564005 0.000000 15 C 5.880978 3.914509 2.559521 1.532902 0.000000 16 C 5.443590 2.965458 2.519293 1.503169 2.479273 17 C 7.205470 4.782405 4.812480 3.912269 4.669819 18 C 6.664827 4.379526 4.265428 3.667799 4.343454 19 C 10.365978 8.961032 8.922408 8.914775 9.256527 20 C 7.379211 5.359551 5.278037 4.930212 5.474256 21 C 8.372966 6.405211 6.524667 6.142689 6.763630 22 C 9.251416 7.484149 7.590650 7.340288 7.878857 23 C 9.248096 7.672092 7.623011 7.538120 7.927633 24 C 8.357952 6.825589 6.590671 6.593846 6.867446 25 C 7.380969 5.626815 5.335135 5.232166 5.557870 26 C 3.298507 2.514215 1.523577 2.534634 2.995324 27 C 3.715530 3.581480 2.532380 3.619857 3.661983 28 C 4.379184 4.721707 3.806811 4.767104 4.655390 29 C 4.687710 5.080768 4.350507 5.121815 5.094897 30 C 4.358262 4.392345 3.848280 4.420286 4.636205 31 C 3.667638 3.108356 2.562042 3.123455 3.614980 32 H 3.129842 4.455190 5.212035 6.625422 7.624778 33 H 1.081178 2.857386 3.579643 4.861531 5.901348 34 H 4.378950 2.657122 1.921961 2.475972 3.068860 35 H 4.904647 2.737497 2.167646 1.093602 2.154212 36 H 8.124725 5.740401 5.871779 4.948578 5.669380 37 H 8.619745 6.560861 6.817945 6.309399 7.041049 38 H 10.091724 8.347289 8.553606 8.271854 8.857514 39 H 8.603967 7.281090 6.931204 7.069756 7.210110 40 H 6.826467 5.136055 4.615945 4.606998 4.786436 41 H 4.003439 3.821819 2.723783 3.860112 3.813775 42 H 5.520008 6.128684 5.434352 6.172796 6.059304 43 H 5.007394 5.073218 4.697539 5.095314 5.349517 44 H 2.723473 1.091316 2.188170 2.813057 4.223484 45 H 3.300829 1.091452 2.176489 2.731043 4.174186 46 H 6.060760 4.218441 2.781335 2.167862 1.092443 47 H 6.834320 4.708121 3.511274 2.170683 1.092973 48 H 5.862036 4.237242 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735481 6.607681 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719646 3.026244 2.501491 3.716134 1.402242 22 C 5.975445 4.403587 3.772379 2.451177 2.423296 23 C 6.322856 5.203691 4.267626 1.428957 2.798839 24 C 5.540657 4.941975 3.762320 2.451604 2.423591 25 C 4.157489 3.762157 2.485095 3.717191 1.401621 26 C 3.860761 6.240901 5.750922 10.286363 6.758527 27 C 4.869056 7.231766 6.548128 10.520069 7.364668 28 C 6.123420 8.524276 7.900749 11.855018 8.744370 29 C 6.573607 8.983663 8.547366 12.904731 9.541987 30 C 5.868580 8.213064 7.959341 12.724442 9.089803 31 C 4.527047 6.851260 6.606911 11.483765 7.761481 32 H 6.758525 7.930706 7.043806 8.882561 7.136741 33 H 5.722540 7.619980 7.213245 11.281419 8.075560 34 H 2.430955 4.179087 3.163856 7.097583 3.775255 35 H 2.118737 4.261010 4.330079 9.797715 5.699552 36 H 3.489918 1.080586 2.214891 6.603708 2.938925 37 H 4.826189 2.738204 2.728272 4.581820 2.162382 38 H 6.863470 5.067057 4.646696 2.673227 3.406842 39 H 6.182874 5.881436 4.632026 2.674419 3.407154 40 H 3.778452 4.032859 2.685236 4.591847 2.151397 41 H 4.886260 7.128788 6.269239 9.755598 6.899045 42 H 7.638087 10.050613 9.624048 13.922548 10.612539 43 H 6.513910 8.773879 8.661449 13.618663 9.866638 44 H 3.379848 5.136014 5.003907 9.876008 6.124087 45 H 2.551912 3.918846 3.530736 8.121785 4.475408 46 H 2.763978 4.793449 4.183914 8.566040 5.079269 47 H 2.689683 4.480798 4.392782 9.428156 5.578143 48 H 3.434282 5.703980 5.399762 10.234441 6.521948 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426822 1.400862 0.000000 25 C 2.414528 2.788911 2.410298 1.385655 0.000000 26 C 8.032254 9.073202 9.026368 7.917265 6.706577 27 C 8.697559 9.605105 9.358694 8.136137 7.051323 28 C 10.080353 10.988216 10.717688 9.473449 8.413015 29 C 10.841529 11.849046 11.704907 10.515433 9.373681 30 C 10.323885 11.431275 11.449935 10.355105 9.124457 31 C 8.970087 10.101230 10.181091 9.138481 7.876131 32 H 7.917234 8.365084 8.089087 7.319477 6.812135 33 H 9.096742 10.059813 10.113527 9.206199 8.149332 34 H 5.106748 6.000215 5.844639 4.726411 3.533581 35 H 6.800755 8.070078 8.397958 7.541052 6.166344 36 H 2.928516 4.248983 5.272022 5.286251 4.290064 37 H 1.085087 2.132821 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158354 3.409018 3.873519 39 H 3.873716 3.409324 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394009 2.142933 1.084233 41 H 8.249607 9.042505 8.664808 7.390214 6.406709 42 H 11.918941 12.915468 12.742526 11.532534 10.412692 43 H 11.054220 12.213817 12.315567 11.266708 10.003444 44 H 7.090877 8.248168 8.557977 7.779321 6.543229 45 H 5.418978 6.518627 6.814166 6.092886 4.902397 46 H 6.434516 7.421074 7.300056 6.144443 4.914853 47 H 6.773545 7.929197 8.084594 7.121585 5.810547 48 H 7.826555 8.928638 8.928151 7.816276 6.534873 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395956 2.380279 2.723385 2.395500 1.384939 32 H 5.626325 5.611824 6.434453 7.199669 7.211733 33 H 3.139080 3.651105 4.059725 4.058429 3.592999 34 H 3.193685 3.609096 4.993777 5.875526 5.632160 35 H 2.761127 4.038796 4.995883 5.052050 4.099011 36 H 7.294960 8.307920 9.595262 10.023949 9.208585 37 H 8.336541 9.142955 10.512595 11.160011 10.517948 38 H 10.052536 10.629932 12.015190 12.846584 12.382716 39 H 8.139592 8.173561 9.456775 10.591360 10.572974 40 H 5.885279 6.113554 7.452920 8.462775 8.305575 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411440 3.870182 3.380227 2.164331 1.084429 44 H 2.738362 3.986807 4.924684 4.980567 4.046572 45 H 3.459715 4.486825 5.711446 6.134234 5.429870 46 H 3.321291 3.651944 4.734078 5.439957 5.222887 47 H 4.004645 4.723694 5.636627 5.958195 5.404402 48 H 2.663037 3.187346 3.924797 4.234171 3.847350 31 32 33 34 35 31 C 0.000000 32 H 6.474752 0.000000 33 H 3.096634 4.161173 0.000000 34 H 4.431781 5.006258 4.955042 0.000000 35 H 2.827930 7.117713 4.774116 3.479570 0.000000 36 H 7.848881 8.734539 8.544539 5.221372 5.204330 37 H 9.140950 8.379656 9.278478 5.636669 6.814509 38 H 11.036720 9.124266 10.903859 7.024778 8.939325 39 H 9.433584 7.367214 9.477060 5.013435 8.079077 40 H 7.116480 6.442435 7.555926 2.745146 5.623862 41 H 3.368759 5.269183 4.209882 3.169420 4.519594 42 H 3.389588 7.981393 4.825444 6.929590 6.059130 43 H 2.135596 8.002047 4.102809 6.553201 4.570975 44 H 2.802974 5.152987 2.684248 3.639718 2.561264 45 H 4.102919 4.594119 3.789916 2.552694 3.023434 46 H 4.246934 7.399139 6.235495 2.645294 3.062039 47 H 4.425973 8.583119 6.822662 3.878725 2.513589 48 H 3.064512 7.871970 5.722023 3.742022 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306231 0.000000 38 H 4.708673 2.457352 0.000000 39 H 6.300852 4.958543 4.304358 0.000000 40 H 4.762386 4.299319 4.957738 2.473261 0.000000 41 H 8.205807 8.805916 10.089079 7.325655 5.423833 42 H 11.086977 12.243191 13.918274 11.567058 9.481674 43 H 9.720083 11.164964 13.133963 11.536911 9.226421 44 H 6.026949 7.105334 9.057743 8.292713 6.097780 45 H 4.824255 5.524344 7.339438 6.662755 4.587140 46 H 5.804902 6.869975 8.446133 6.371982 4.036505 47 H 5.371492 6.958558 8.857935 7.541268 5.154899 48 H 6.700660 8.106386 9.918050 8.081853 5.697035 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953017 2.522812 0.000000 44 H 4.472759 5.980393 4.525140 0.000000 45 H 4.562843 7.193157 6.080591 1.772827 0.000000 46 H 3.490849 6.395496 6.058334 4.762409 4.401567 47 H 4.892008 6.872570 5.984577 4.908077 4.821359 48 H 3.550086 5.131423 4.545187 4.413758 4.734833 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305667 0.0724292 0.0656209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9870544250 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= -0.000027 -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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 490. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 1363 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2620. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3463 707. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 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 -0.000000082 0.000000057 -0.000000031 2 9 0.000000222 0.000000695 0.000000383 3 9 0.000000091 0.000000873 0.000000168 4 8 0.000000030 0.000000150 -0.000000274 5 7 0.000000209 0.000000076 0.000000397 6 7 0.000000301 -0.000000224 0.000000746 7 7 0.000000076 0.000000014 0.000000641 8 7 -0.000000206 0.000000010 -0.000000255 9 7 -0.000000457 -0.000001488 -0.000000810 10 6 0.000000260 -0.000000494 0.000000560 11 6 0.000000379 0.000000232 0.000000742 12 6 0.000000340 -0.000000015 0.000000267 13 6 0.000000199 0.000000391 0.000000211 14 6 0.000000063 0.000000227 -0.000000026 15 6 -0.000000159 0.000000476 -0.000000240 16 6 -0.000000086 -0.000000022 -0.000000217 17 6 -0.000000064 -0.000000160 -0.000000397 18 6 -0.000000161 -0.000000540 -0.000000013 19 6 -0.000000311 -0.000001348 -0.000000651 20 6 -0.000000208 -0.000000508 -0.000000432 21 6 -0.000000224 -0.000000831 -0.000000535 22 6 -0.000000183 -0.000001046 -0.000000563 23 6 -0.000000395 -0.000001027 -0.000000540 24 6 -0.000000437 -0.000000789 -0.000000665 25 6 -0.000000179 -0.000000608 -0.000000391 26 6 0.000000193 0.000000520 0.000000152 27 6 0.000000149 0.000000541 0.000000134 28 6 0.000000101 0.000000807 0.000000207 29 6 0.000000274 0.000001020 0.000000352 30 6 0.000000228 0.000000954 0.000000476 31 6 0.000000054 0.000000797 0.000000238 32 1 0.000000302 -0.000000421 0.000000662 33 1 0.000000409 0.000000323 0.000000834 34 1 -0.000000139 -0.000000068 0.000000145 35 1 0.000000080 0.000000526 0.000000068 36 1 -0.000000127 -0.000000410 -0.000000257 37 1 -0.000000191 -0.000000799 -0.000000318 38 1 -0.000000282 -0.000001236 -0.000000504 39 1 -0.000000322 -0.000000849 -0.000000615 40 1 -0.000000235 -0.000000446 -0.000000455 41 1 0.000000007 0.000000454 0.000000064 42 1 0.000000258 0.000001180 0.000000441 43 1 0.000000284 0.000001111 0.000000539 44 1 0.000000222 0.000000217 0.000000446 45 1 0.000000092 -0.000000023 0.000000343 46 1 -0.000000146 0.000000438 -0.000000391 47 1 -0.000000161 0.000000543 -0.000000413 48 1 -0.000000067 0.000000717 -0.000000222 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001488 RMS 0.000000484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000263 RMS 0.000000054 Search for a local minimum. Step number 35 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 DE= 1.32D-11 DEPred=-2.38D-11 R=-5.55D-01 Trust test=-5.55D-01 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 0 0 0 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00206 0.00300 0.00324 0.00405 0.00730 Eigenvalues --- 0.00943 0.00965 0.01280 0.01395 0.01637 Eigenvalues --- 0.01803 0.01897 0.02043 0.02078 0.02079 Eigenvalues --- 0.02139 0.02148 0.02170 0.02185 0.02192 Eigenvalues --- 0.02197 0.02210 0.02219 0.02226 0.02237 Eigenvalues --- 0.02244 0.02263 0.02269 0.02298 0.02410 Eigenvalues --- 0.02441 0.02499 0.03178 0.04538 0.04734 Eigenvalues --- 0.04842 0.05028 0.05409 0.05545 0.05603 Eigenvalues --- 0.05659 0.05882 0.06286 0.06682 0.07171 Eigenvalues --- 0.07391 0.08496 0.08629 0.09756 0.12669 Eigenvalues --- 0.15043 0.15327 0.15750 0.15883 0.15953 Eigenvalues --- 0.15986 0.16001 0.16001 0.16005 0.16007 Eigenvalues --- 0.16019 0.16045 0.16134 0.16770 0.18092 Eigenvalues --- 0.19035 0.19358 0.20562 0.21736 0.22110 Eigenvalues --- 0.22278 0.22924 0.23117 0.23403 0.23860 Eigenvalues --- 0.24220 0.24502 0.24717 0.24930 0.24987 Eigenvalues --- 0.25022 0.25168 0.25745 0.25847 0.26613 Eigenvalues --- 0.27424 0.27873 0.29488 0.29866 0.30660 Eigenvalues --- 0.32321 0.33433 0.34455 0.34486 0.34559 Eigenvalues --- 0.34603 0.34689 0.34800 0.34932 0.35337 Eigenvalues --- 0.35419 0.35456 0.35461 0.35494 0.35497 Eigenvalues --- 0.35660 0.35853 0.35975 0.36545 0.36887 Eigenvalues --- 0.39784 0.40539 0.41162 0.41833 0.42416 Eigenvalues --- 0.42963 0.43973 0.45499 0.45866 0.46688 Eigenvalues --- 0.46910 0.46967 0.47355 0.47672 0.47677 Eigenvalues --- 0.48062 0.48231 0.49215 0.51442 0.52371 Eigenvalues --- 0.52657 0.54166 0.54324 0.56496 0.59556 Eigenvalues --- 0.63589 0.68232 1.26515 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-4.09639371D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.05711138D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002240 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 0.00000 0.00000 0.00000 0.00000 3.27903 R2 3.23777 -0.00000 0.00000 -0.00000 -0.00000 3.23777 R3 2.55707 -0.00000 0.00000 0.00000 0.00000 2.55707 R4 2.53667 -0.00000 0.00000 -0.00000 -0.00000 2.53667 R5 2.64916 -0.00000 0.00000 -0.00000 -0.00000 2.64916 R6 1.84578 0.00000 0.00000 0.00000 0.00000 1.84578 R7 2.54818 0.00000 0.00000 0.00000 0.00000 2.54818 R8 2.54156 -0.00000 0.00000 0.00000 0.00000 2.54156 R9 2.72919 -0.00000 0.00000 -0.00000 -0.00000 2.72919 R10 2.49586 -0.00000 0.00000 -0.00000 -0.00000 2.49586 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49618 -0.00000 0.00000 -0.00000 -0.00000 2.49618 R13 2.46433 -0.00000 0.00000 -0.00000 -0.00000 2.46433 R14 2.60306 0.00000 0.00000 0.00000 0.00000 2.60306 R15 2.19649 -0.00000 0.00000 -0.00000 -0.00000 2.19649 R16 2.04433 0.00000 0.00000 0.00000 0.00000 2.04433 R17 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R18 2.93361 -0.00000 0.00000 -0.00000 -0.00000 2.93360 R19 2.06229 0.00000 0.00000 0.00000 0.00000 2.06229 R20 2.06255 0.00000 0.00000 0.00000 0.00000 2.06255 R21 2.95554 0.00000 0.00000 0.00000 0.00000 2.95554 R22 2.87914 0.00000 0.00000 0.00000 0.00000 2.87914 R23 2.89676 0.00000 0.00000 -0.00000 -0.00000 2.89676 R24 2.84058 0.00000 0.00000 -0.00000 -0.00000 2.84058 R25 2.06661 0.00000 0.00000 -0.00000 -0.00000 2.06661 R26 2.06442 -0.00000 0.00000 -0.00000 -0.00000 2.06442 R27 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59095 -0.00000 0.00000 -0.00000 -0.00000 2.59094 R30 2.04201 0.00000 0.00000 0.00000 0.00000 2.04201 R31 2.77577 -0.00000 0.00000 -0.00000 -0.00000 2.77577 R32 2.70034 0.00000 0.00000 0.00000 0.00000 2.70034 R33 2.64985 -0.00000 0.00000 -0.00000 -0.00000 2.64985 R34 2.64868 -0.00000 0.00000 0.00000 0.00000 2.64868 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05052 0.00000 0.00000 0.00000 0.00000 2.05052 R37 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64725 -0.00000 0.00000 0.00000 0.00000 2.64725 R40 2.61851 -0.00000 0.00000 -0.00000 -0.00000 2.61851 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 2.63625 0.00000 0.00000 0.00000 0.00000 2.63625 R44 2.63798 0.00000 0.00000 0.00000 0.00000 2.63798 R45 2.61936 0.00000 0.00000 0.00000 0.00000 2.61936 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61876 -0.00000 0.00000 -0.00000 -0.00000 2.61876 R48 2.62818 0.00000 0.00000 0.00000 0.00000 2.62818 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61715 -0.00000 0.00000 -0.00000 -0.00000 2.61715 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56465 0.00000 0.00000 -0.00000 -0.00000 1.56465 A2 1.85758 -0.00000 0.00000 -0.00000 -0.00000 1.85758 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.11036 0.00000 0.00000 0.00000 0.00000 2.11036 A5 2.25826 -0.00000 0.00000 -0.00000 -0.00000 2.25826 A6 1.78747 -0.00000 0.00000 -0.00000 -0.00000 1.78747 A7 1.78454 0.00000 0.00000 -0.00000 -0.00000 1.78454 A8 1.96018 0.00000 0.00000 0.00000 0.00000 1.96018 A9 2.01053 0.00000 0.00000 0.00000 0.00000 2.01053 A10 2.12142 -0.00000 0.00000 -0.00000 -0.00000 2.12142 A11 2.15121 -0.00000 0.00000 -0.00000 -0.00000 2.15121 A12 1.92827 0.00000 0.00000 0.00000 0.00000 1.92827 A13 2.14580 0.00000 0.00000 0.00000 0.00000 2.14580 A14 2.20906 -0.00000 0.00000 -0.00000 -0.00000 2.20906 A15 1.96613 0.00000 0.00000 0.00000 0.00000 1.96613 A16 1.90001 -0.00000 0.00000 -0.00000 -0.00000 1.90001 A17 1.85811 -0.00000 0.00000 0.00000 0.00000 1.85811 A18 1.92877 -0.00000 0.00000 -0.00000 -0.00000 1.92877 A19 1.91261 -0.00000 0.00000 0.00000 0.00000 1.91261 A20 1.89580 0.00000 0.00000 -0.00000 -0.00000 1.89580 A21 1.91772 0.00000 0.00000 0.00000 0.00000 1.91772 A22 1.92664 0.00000 0.00000 -0.00000 -0.00000 1.92664 A23 1.87161 0.00000 0.00000 0.00000 0.00000 1.87161 A24 1.90814 -0.00000 0.00000 -0.00000 -0.00000 1.90814 A25 1.91361 0.00000 0.00000 -0.00000 -0.00000 1.91361 A26 1.92589 0.00000 0.00000 0.00000 0.00000 1.92589 A27 1.94557 0.00000 0.00000 0.00000 0.00000 1.94557 A28 1.92735 -0.00000 0.00000 -0.00000 -0.00000 1.92735 A29 1.88481 -0.00000 0.00000 -0.00000 -0.00000 1.88481 A30 1.91094 -0.00000 0.00000 0.00000 0.00000 1.91094 A31 1.90346 0.00000 0.00000 0.00000 0.00000 1.90346 A32 1.89059 -0.00000 0.00000 -0.00000 -0.00000 1.89059 A33 1.92333 -0.00000 0.00000 -0.00000 -0.00000 1.92333 A34 1.92668 0.00000 0.00000 0.00000 0.00000 1.92668 A35 1.93064 -0.00000 0.00000 -0.00000 -0.00000 1.93064 A36 1.89681 0.00000 0.00000 0.00000 0.00000 1.89681 A37 1.89567 0.00000 0.00000 -0.00000 -0.00000 1.89567 A38 1.88984 -0.00000 0.00000 0.00000 0.00000 1.88984 A39 1.98237 -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 0.000132 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.104455D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963926 7.975241 6.692538 2 9 0 -2.001262 10.812189 2.800645 3 9 0 2.380798 9.369822 -0.041606 4 8 0 1.081697 8.427955 4.472778 5 7 0 1.113055 11.199954 5.092890 6 7 0 2.115475 10.928005 5.952821 7 7 0 2.702474 12.609310 4.559579 8 7 0 -0.488441 7.381182 6.490045 9 7 0 3.763514 4.213854 11.973991 10 6 0 3.041946 11.797883 5.593172 11 6 0 1.480410 12.199227 4.271089 12 6 0 -0.110831 10.433495 5.113689 13 6 0 -0.055745 9.193707 4.181044 14 6 0 -1.351868 8.340588 4.376919 15 6 0 -1.362343 7.116070 3.454838 16 6 0 -1.474212 7.892836 5.806628 17 6 0 -2.183557 7.277745 8.049045 18 6 0 -0.863938 7.032997 7.768803 19 6 0 2.979735 4.694523 11.262892 20 6 0 0.123598 6.439554 8.679948 21 6 0 -0.114759 6.363679 10.059698 22 6 0 0.815705 5.790188 10.909673 23 6 0 2.015250 5.284737 10.389202 24 6 0 2.268861 5.362397 9.013678 25 6 0 1.328749 5.935231 8.172197 26 6 0 0.065417 9.648016 2.731833 27 6 0 1.181932 9.294132 1.974006 28 6 0 1.294472 9.726228 0.661790 29 6 0 0.328222 10.510806 0.052517 30 6 0 -0.790360 10.871021 0.796339 31 6 0 -0.900855 10.438654 2.107409 32 1 0 3.995471 11.851813 6.101304 33 1 0 0.834167 12.593245 3.499035 34 1 0 0.907119 7.988418 5.327387 35 1 0 -2.211775 8.973375 4.140050 36 1 0 -2.733598 7.070154 8.955702 37 1 0 -1.028450 6.771510 10.479527 38 1 0 0.624303 5.738324 11.976028 39 1 0 3.197529 4.971561 8.611792 40 1 0 1.519881 5.989439 7.106321 41 1 0 1.956959 8.682336 2.418513 42 1 0 0.450740 10.829934 -0.976322 43 1 0 -1.578963 11.482781 0.372262 44 1 0 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6.330184 9.522014 4.977404 5.915253 18 C 2.540889 6.344950 8.774483 4.073719 5.332217 19 C 8.184029 11.569174 12.247808 7.977888 9.158277 20 C 3.980067 7.628969 9.473485 4.750997 6.042137 21 C 4.696024 8.720205 10.830560 6.075065 7.040331 22 C 6.069950 9.945458 11.627287 6.961479 7.949147 23 C 6.759905 10.211331 11.208180 6.764274 7.990911 24 C 6.292590 9.302470 9.903037 5.605959 7.126397 25 C 4.977759 7.982936 8.964919 4.467707 6.102947 26 C 5.259494 2.373014 3.623582 2.356324 3.013411 27 C 6.418112 3.622230 2.346423 2.646540 3.655727 28 C 7.587479 4.076257 1.342347 4.031676 4.673267 29 C 7.833084 3.615181 2.350270 4.944158 5.147450 30 C 6.919183 2.342432 3.607214 4.794723 4.710789 31 C 5.598935 1.353145 4.065700 3.683530 3.680829 32 H 7.988152 6.923580 6.819296 4.781734 3.122521 33 H 6.778638 3.420463 5.031765 4.284751 2.135278 34 H 4.104729 4.776692 5.736384 0.976743 3.226664 35 H 2.842042 2.284635 6.223756 3.354869 4.113399 36 H 2.448294 7.240433 10.601749 6.041251 6.839101 37 H 4.419990 8.731476 11.360829 6.578569 7.294725 38 H 6.767159 10.808578 12.676615 7.983864 8.800333 39 H 7.118227 9.742166 9.741306 5.792654 7.451213 40 H 4.921296 7.361808 7.953680 3.615787 5.600793 41 H 6.556095 4.511077 2.589298 2.247398 3.768669 42 H 8.866827 4.503122 2.594367 5.988347 6.116446 43 H 7.359814 2.554423 4.507282 5.764140 5.441625 44 H 4.149880 2.310159 6.143990 3.358791 2.072646 45 H 3.491390 3.838474 6.765821 2.722263 2.042162 46 H 4.205789 4.649472 5.472880 2.618294 5.172282 47 H 3.463381 4.388217 6.570843 3.938013 5.954074 48 H 4.608660 3.470424 4.877697 3.354514 5.254031 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432713 6.421990 0.000000 9 N 9.167897 11.250910 7.627892 0.000000 10 C 1.320751 1.357191 5.724968 9.937455 0.000000 11 C 2.201712 1.320921 5.658065 11.327552 2.085035 12 C 2.430045 3.599429 3.369504 10.037839 3.468639 13 C 3.295630 4.406518 2.967147 10.005783 4.286202 14 C 4.604418 5.890080 2.476140 10.045524 5.721692 15 C 5.732887 6.922346 3.169617 10.357279 6.774187 16 C 4.703135 6.422224 1.304069 8.888479 5.974164 17 C 6.016663 8.029648 2.305341 7.756306 7.332724 18 C 5.229319 7.356200 1.377481 6.858898 6.534022 19 C 8.234081 10.375699 6.482780 1.162331 9.088857 20 C 5.617027 7.854548 2.461083 5.390125 6.837882 21 C 6.532492 8.786126 3.730599 4.829831 7.710072 22 C 7.256510 9.507051 4.874953 3.508159 8.325487 23 C 7.178996 9.386487 5.085958 2.591288 8.153348 24 C 6.353610 8.517321 4.248167 3.509500 7.328915 25 C 5.520177 7.712422 2.867505 4.831651 6.630015 26 C 4.026894 4.366232 4.423737 11.341231 4.654987 27 C 4.401365 4.470754 5.181133 11.509713 4.777739 28 C 5.487561 5.048504 6.530435 12.823741 5.627073 29 C 6.179151 5.509482 7.204391 13.913100 6.302358 30 C 5.919158 5.420656 6.684940 13.783887 6.209287 31 C 4.911711 4.869174 5.359638 12.563992 5.435413 32 H 2.099964 2.150013 6.343747 9.637462 1.081812 33 H 3.230455 2.148390 6.153132 12.272739 3.145201 34 H 3.239207 5.016520 1.915227 8.159881 4.374946 35 H 5.082500 6.127468 3.320759 10.942017 6.139298 36 H 6.885770 8.919587 3.349169 7.712392 8.186266 37 H 6.903027 9.112930 4.071765 5.633644 8.106110 38 H 8.089215 10.321480 5.833797 3.489793 9.127108 39 H 6.612125 8.660296 4.888196 3.492683 7.465584 40 H 5.106342 7.190766 2.519941 5.646308 6.192280 41 H 4.190405 4.534433 4.924465 10.702248 4.578460 42 H 7.126990 6.235598 8.277837 14.915011 7.128079 43 H 6.715601 6.093717 7.445779 14.696240 6.979254 44 H 3.257742 3.958137 4.082525 10.968940 4.115929 45 H 2.515382 4.185040 2.759196 9.212356 3.745355 46 H 5.631210 6.950429 2.986331 9.629682 6.655985 47 H 6.631673 7.912927 3.468294 10.537644 7.735495 48 H 6.078905 6.931775 4.176431 11.319063 6.977636 11 12 13 14 15 11 C 0.000000 12 C 2.521871 0.000000 13 C 3.376541 1.552397 0.000000 14 C 4.787702 2.542295 1.564006 0.000000 15 C 5.880986 3.914509 2.559521 1.532902 0.000000 16 C 5.443590 2.965454 2.519293 1.503169 2.479273 17 C 7.205456 4.782391 4.812476 3.912269 4.669825 18 C 6.664826 4.379519 4.265426 3.667799 4.343456 19 C 10.365995 8.961031 8.922408 8.914774 9.256524 20 C 7.379215 5.359545 5.278036 4.930212 5.474255 21 C 8.372943 6.405187 6.524654 6.142685 6.763633 22 C 9.251400 7.484129 7.590640 7.340285 7.878859 23 C 9.248109 7.672089 7.623010 7.538119 7.927630 24 C 8.357993 6.825604 6.590681 6.593848 6.867439 25 C 7.381009 5.626832 5.335147 5.232168 5.557862 26 C 3.298513 2.514215 1.523577 2.534635 2.995327 27 C 3.715542 3.581480 2.532380 3.619859 3.661987 28 C 4.379193 4.721706 3.806811 4.767106 4.655395 29 C 4.687712 5.080768 4.350507 5.121816 5.094902 30 C 4.358258 4.392346 3.848281 4.420287 4.636209 31 C 3.667635 3.108357 2.562043 3.123455 3.614983 32 H 3.129842 4.455190 5.212031 6.625423 7.624776 33 H 1.081178 2.857385 3.579656 4.861535 5.901360 34 H 4.378966 2.657121 1.921960 2.475972 3.068858 35 H 4.904643 2.737497 2.167646 1.093602 2.154212 36 H 8.124707 5.740386 5.871775 4.948579 5.669387 37 H 8.619698 6.560821 6.817923 6.309392 7.041055 38 H 10.091693 8.347260 8.553591 8.271849 8.857518 39 H 8.604031 7.281119 6.931222 7.069760 7.210099 40 H 6.826534 5.136092 4.615970 4.607003 4.786423 41 H 4.003456 3.821817 2.723783 3.860114 3.813780 42 H 5.520009 6.128683 5.434352 6.172797 6.059309 43 H 5.007386 5.073219 4.697539 5.095315 5.349520 44 H 2.723467 1.091316 2.188169 2.813052 4.223481 45 H 3.300826 1.091453 2.176489 2.731045 4.174187 46 H 6.060772 4.218440 2.781335 2.167862 1.092443 47 H 6.834325 4.708121 3.511275 2.170684 1.092973 48 H 5.862044 4.237243 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735481 6.607680 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719644 3.026246 2.501490 3.716134 1.402242 22 C 5.975443 4.403589 3.772378 2.451177 2.423296 23 C 6.322856 5.203690 4.267625 1.428957 2.798838 24 C 5.540658 4.941973 3.762319 2.451604 2.423591 25 C 4.157491 3.762154 2.485095 3.717190 1.401621 26 C 3.860761 6.240898 5.750921 10.286365 6.758527 27 C 4.869058 7.231766 6.548129 10.520072 7.364669 28 C 6.123422 8.524276 7.900751 11.855021 8.744371 29 C 6.573608 8.983661 8.547366 12.904734 9.541987 30 C 5.868580 8.213061 7.959340 12.724443 9.089802 31 C 4.527046 6.851256 6.606909 11.483766 7.761480 32 H 6.758532 7.930711 7.043820 8.882596 7.136760 33 H 5.722538 7.619960 7.213240 11.281433 8.075560 34 H 2.430956 4.179085 3.163856 7.097583 3.775254 35 H 2.118737 4.261009 4.330079 9.797715 5.699552 36 H 3.489918 1.080586 2.214890 6.603705 2.938923 37 H 4.826185 2.738209 2.728271 4.581821 2.162382 38 H 6.863468 5.067060 4.646696 2.673227 3.406842 39 H 6.182877 5.881433 4.632026 2.674418 3.407154 40 H 3.778455 4.032855 2.685236 4.591847 2.151397 41 H 4.886263 7.128789 6.269241 9.755601 6.899047 42 H 7.638088 10.050612 9.624049 13.922551 10.612540 43 H 6.513909 8.773874 8.661447 13.618663 9.866636 44 H 3.379839 5.135993 5.003894 9.876004 6.124077 45 H 2.551910 3.918832 3.530727 8.121781 4.475400 46 H 2.763979 4.793457 4.183916 8.566037 5.079268 47 H 2.689684 4.480808 4.392784 9.428151 5.578143 48 H 3.434282 5.703986 5.399763 10.234438 6.521948 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426822 1.400862 0.000000 25 C 2.414528 2.788912 2.410298 1.385654 0.000000 26 C 8.032243 9.073193 9.026369 7.917276 6.706589 27 C 8.697550 9.605098 9.358696 8.136150 7.051337 28 C 10.080344 10.988209 10.717691 9.473462 8.413028 29 C 10.841520 11.849038 11.704909 10.515445 9.373694 30 C 10.323874 11.431265 11.449935 10.355116 9.124468 31 C 8.970076 10.101221 10.181091 9.138491 7.876141 32 H 7.917227 8.365083 8.089118 7.319537 6.812191 33 H 9.096716 10.059795 10.113537 9.206236 8.149368 34 H 5.106738 6.000207 5.844639 4.726422 3.533594 35 H 6.800751 8.070075 8.397957 7.541055 6.166347 36 H 2.928520 4.248985 5.272020 5.286245 4.290058 37 H 1.085087 2.132821 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158353 3.409018 3.873519 39 H 3.873716 3.409324 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394009 2.142933 1.084233 41 H 8.249599 9.042498 8.664811 7.390228 6.406724 42 H 11.918932 12.915460 12.742528 11.532546 10.412704 43 H 11.054208 12.213807 12.315567 11.266717 10.003454 44 H 7.090849 8.248144 8.557971 7.779332 6.543240 45 H 5.418951 6.518605 6.814162 6.092899 4.902412 46 H 6.434521 7.421077 7.300053 6.144434 4.914844 47 H 6.773554 7.929203 8.084591 7.121571 5.810533 48 H 7.826557 8.928639 8.928148 7.816270 6.534868 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395957 2.380279 2.723385 2.395500 1.384939 32 H 5.626311 5.611802 6.434424 7.199641 7.211711 33 H 3.139100 3.651137 4.059757 4.058450 3.593009 34 H 3.193686 3.609097 4.993779 5.875527 5.632160 35 H 2.761126 4.038796 4.995882 5.052049 4.099009 36 H 7.294957 8.307920 9.595262 10.023948 9.208581 37 H 8.336521 9.142937 10.512577 11.159992 10.517927 38 H 10.052521 10.629919 12.015177 12.846570 12.382701 39 H 8.139612 8.173583 9.456798 10.591380 10.572994 40 H 5.885303 6.113581 7.452945 8.462798 8.305596 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411440 3.870182 3.380227 2.164331 1.084430 44 H 2.738363 3.986808 4.924686 4.980570 4.046575 45 H 3.459716 4.486824 5.711445 6.134234 5.429872 46 H 3.321294 3.651949 4.734083 5.439962 5.222890 47 H 4.004648 4.723699 5.636633 5.958200 5.404406 48 H 2.663041 3.187351 3.924803 4.234177 3.847355 31 32 33 34 35 31 C 0.000000 32 H 6.474736 0.000000 33 H 3.096641 4.161173 0.000000 34 H 4.431781 5.006264 4.955060 0.000000 35 H 2.827929 7.117711 4.774109 3.479570 0.000000 36 H 7.848876 8.734542 8.544513 5.221369 5.204331 37 H 9.140929 8.379624 9.278427 5.636651 6.814502 38 H 11.036704 9.124248 10.903824 7.024766 8.939320 39 H 9.433602 7.367301 9.477121 5.013454 8.079082 40 H 7.116502 6.442518 7.555989 2.745178 5.623869 41 H 3.368759 5.269162 4.209917 3.169422 4.519594 42 H 3.389588 7.981362 4.825464 6.929592 6.059129 43 H 2.135596 8.002026 4.102809 6.553201 4.570973 44 H 2.802977 5.152989 2.684237 3.639715 2.561259 45 H 4.102921 4.594124 3.789910 2.552691 3.023438 46 H 4.246936 7.399137 6.235513 2.645291 3.062039 47 H 4.425975 8.583119 6.822670 3.878723 2.513590 48 H 3.064515 7.871964 5.722039 3.742020 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306244 0.000000 38 H 4.708678 2.457353 0.000000 39 H 6.300844 4.958543 4.304358 0.000000 40 H 4.762378 4.299319 4.957738 2.473261 0.000000 41 H 8.205808 8.805899 10.089067 7.325679 5.423861 42 H 11.086976 12.243172 13.918260 11.567079 9.481696 43 H 9.720077 11.164943 13.133947 11.536929 9.226440 44 H 6.026927 7.105289 9.057710 8.292737 6.097809 45 H 4.824239 5.524300 7.339406 6.662781 4.587175 46 H 5.804911 6.869983 8.446139 6.371969 4.036487 47 H 5.371504 6.958575 8.857947 7.541248 5.154874 48 H 6.700667 8.106390 9.918053 8.081845 5.697025 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953017 2.522813 0.000000 44 H 4.472759 5.980395 4.525143 0.000000 45 H 4.562841 7.193157 6.080594 1.772827 0.000000 46 H 3.490854 6.395502 6.058337 4.762405 4.401566 47 H 4.892013 6.872576 5.984581 4.908073 4.821360 48 H 3.550090 5.131429 4.545191 4.413757 4.734835 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305669 0.0724291 0.0656209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9869223000 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= 0.000018 0.000006 -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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1835. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2460 613. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1835. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2353 1317. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 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 -0.000000029 0.000000011 -0.000000110 2 9 0.000000206 0.000000696 0.000000411 3 9 0.000000124 0.000000839 0.000000168 4 8 0.000000025 0.000000116 -0.000000005 5 7 0.000000119 -0.000000120 0.000000587 6 7 0.000000166 -0.000000156 0.000000351 7 7 0.000000582 -0.000000088 0.000000909 8 7 -0.000000068 -0.000000174 -0.000000309 9 7 -0.000000448 -0.000001487 -0.000000804 10 6 0.000000305 -0.000000137 0.000000591 11 6 0.000000321 0.000000045 0.000000717 12 6 0.000000147 0.000000145 0.000000355 13 6 -0.000000008 0.000000297 0.000000054 14 6 -0.000000036 0.000000330 -0.000000082 15 6 -0.000000078 0.000000567 -0.000000264 16 6 -0.000000013 0.000000151 -0.000000046 17 6 -0.000000218 -0.000000287 -0.000000206 18 6 -0.000000151 -0.000000209 -0.000000359 19 6 -0.000000328 -0.000001330 -0.000000644 20 6 -0.000000193 -0.000000625 -0.000000371 21 6 -0.000000233 -0.000000805 -0.000000362 22 6 -0.000000321 -0.000001075 -0.000000501 23 6 -0.000000293 -0.000001075 -0.000000595 24 6 -0.000000238 -0.000000826 -0.000000535 25 6 -0.000000291 -0.000000566 -0.000000528 26 6 0.000000099 0.000000521 0.000000231 27 6 0.000000066 0.000000582 0.000000166 28 6 0.000000124 0.000000821 0.000000246 29 6 0.000000217 0.000000994 0.000000374 30 6 0.000000244 0.000000963 0.000000421 31 6 0.000000231 0.000000713 0.000000378 32 1 0.000000243 -0.000000436 0.000000625 33 1 0.000000312 0.000000345 0.000000685 34 1 -0.000000006 -0.000000075 -0.000000079 35 1 0.000000035 0.000000447 0.000000062 36 1 -0.000000158 -0.000000388 -0.000000318 37 1 -0.000000189 -0.000000837 -0.000000345 38 1 -0.000000294 -0.000001249 -0.000000518 39 1 -0.000000321 -0.000000818 -0.000000646 40 1 -0.000000221 -0.000000379 -0.000000479 41 1 0.000000049 0.000000414 0.000000039 42 1 0.000000242 0.000001189 0.000000430 43 1 0.000000292 0.000001114 0.000000531 44 1 0.000000222 0.000000247 0.000000475 45 1 0.000000153 -0.000000098 0.000000284 46 1 -0.000000161 0.000000404 -0.000000380 47 1 -0.000000159 0.000000568 -0.000000388 48 1 -0.000000069 0.000000720 -0.000000219 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001487 RMS 0.000000480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000184 RMS 0.000000040 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= -1.05D-11 DEPred=-1.10D-11 R= 9.47D-01 Trust test= 9.47D-01 RLast= 7.14D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 0 0 0 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00202 0.00320 0.00326 0.00409 0.00718 Eigenvalues --- 0.00933 0.00963 0.01278 0.01407 0.01638 Eigenvalues --- 0.01804 0.01896 0.02041 0.02078 0.02078 Eigenvalues --- 0.02139 0.02147 0.02169 0.02185 0.02192 Eigenvalues --- 0.02197 0.02211 0.02219 0.02226 0.02237 Eigenvalues --- 0.02244 0.02263 0.02269 0.02296 0.02407 Eigenvalues --- 0.02441 0.02499 0.03175 0.04535 0.04734 Eigenvalues --- 0.04823 0.05030 0.05398 0.05540 0.05601 Eigenvalues --- 0.05687 0.05855 0.06263 0.06689 0.07192 Eigenvalues --- 0.07378 0.08497 0.08628 0.09757 0.12675 Eigenvalues --- 0.15038 0.15329 0.15720 0.15877 0.15952 Eigenvalues --- 0.15985 0.16001 0.16001 0.16005 0.16007 Eigenvalues --- 0.16019 0.16046 0.16135 0.16782 0.18004 Eigenvalues --- 0.19019 0.19358 0.20592 0.21664 0.22104 Eigenvalues --- 0.22252 0.22909 0.23118 0.23407 0.23863 Eigenvalues --- 0.24229 0.24523 0.24723 0.24927 0.24988 Eigenvalues --- 0.25025 0.25175 0.25746 0.25845 0.26627 Eigenvalues --- 0.27440 0.27893 0.29493 0.29885 0.30671 Eigenvalues --- 0.32329 0.33435 0.34455 0.34486 0.34560 Eigenvalues --- 0.34607 0.34689 0.34802 0.34931 0.35337 Eigenvalues --- 0.35419 0.35456 0.35462 0.35494 0.35497 Eigenvalues --- 0.35660 0.35855 0.35975 0.36536 0.36855 Eigenvalues --- 0.39758 0.40525 0.41192 0.41840 0.42418 Eigenvalues --- 0.42970 0.43959 0.45500 0.45857 0.46697 Eigenvalues --- 0.46908 0.46966 0.47332 0.47628 0.47676 Eigenvalues --- 0.48067 0.48221 0.49234 0.51350 0.52286 Eigenvalues --- 0.52735 0.54171 0.54287 0.56497 0.59552 Eigenvalues --- 0.63591 0.68160 1.26498 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-2.98658964D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01927808D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002270 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 0.00000 0.00000 -0.00000 -0.00000 3.27903 R2 3.23777 -0.00000 0.00000 -0.00000 -0.00000 3.23777 R3 2.55707 0.00000 0.00000 -0.00000 -0.00000 2.55707 R4 2.53667 0.00000 0.00000 0.00000 0.00000 2.53667 R5 2.64916 0.00000 0.00000 0.00000 0.00000 2.64916 R6 1.84578 0.00000 0.00000 -0.00000 -0.00000 1.84578 R7 2.54818 -0.00000 0.00000 -0.00000 -0.00000 2.54818 R8 2.54156 0.00000 0.00000 -0.00000 -0.00000 2.54156 R9 2.72919 -0.00000 0.00000 0.00000 0.00000 2.72919 R10 2.49586 0.00000 0.00000 0.00000 0.00000 2.49586 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49618 0.00000 0.00000 0.00000 0.00000 2.49618 R13 2.46433 -0.00000 0.00000 0.00000 0.00000 2.46433 R14 2.60306 0.00000 0.00000 -0.00000 -0.00000 2.60306 R15 2.19649 -0.00000 0.00000 0.00000 0.00000 2.19649 R16 2.04433 -0.00000 0.00000 -0.00000 -0.00000 2.04433 R17 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R18 2.93360 0.00000 0.00000 0.00000 0.00000 2.93360 R19 2.06229 0.00000 0.00000 -0.00000 -0.00000 2.06229 R20 2.06255 -0.00000 0.00000 -0.00000 -0.00000 2.06255 R21 2.95554 -0.00000 0.00000 -0.00000 -0.00000 2.95554 R22 2.87914 -0.00000 0.00000 -0.00000 -0.00000 2.87914 R23 2.89676 -0.00000 0.00000 0.00000 0.00000 2.89676 R24 2.84058 -0.00000 0.00000 0.00000 0.00000 2.84058 R25 2.06661 0.00000 0.00000 0.00000 0.00000 2.06661 R26 2.06442 0.00000 0.00000 0.00000 0.00000 2.06442 R27 2.06542 -0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06500 0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59094 0.00000 0.00000 0.00000 0.00000 2.59095 R30 2.04201 -0.00000 0.00000 -0.00000 -0.00000 2.04201 R31 2.77577 0.00000 0.00000 0.00000 0.00000 2.77577 R32 2.70034 0.00000 0.00000 -0.00000 -0.00000 2.70034 R33 2.64985 0.00000 0.00000 0.00000 0.00000 2.64985 R34 2.64868 0.00000 0.00000 -0.00000 -0.00000 2.64868 R35 2.61651 0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05052 -0.00000 0.00000 -0.00000 -0.00000 2.05052 R37 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64725 0.00000 0.00000 -0.00000 -0.00000 2.64725 R40 2.61851 0.00000 0.00000 0.00000 0.00000 2.61851 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 2.63625 -0.00000 0.00000 -0.00000 -0.00000 2.63625 R44 2.63798 -0.00000 0.00000 -0.00000 -0.00000 2.63798 R45 2.61936 -0.00000 0.00000 -0.00000 -0.00000 2.61936 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61876 -0.00000 0.00000 0.00000 0.00000 2.61876 R48 2.62818 -0.00000 0.00000 -0.00000 -0.00000 2.62818 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61715 0.00000 0.00000 0.00000 0.00000 2.61715 R51 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56465 0.00000 0.00000 0.00000 0.00000 1.56465 A2 1.85758 0.00000 0.00000 0.00000 0.00000 1.85758 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.11036 0.00000 0.00000 -0.00000 -0.00000 2.11036 A5 2.25826 0.00000 0.00000 0.00000 0.00000 2.25826 A6 1.78747 0.00000 0.00000 0.00000 0.00000 1.78747 A7 1.78454 -0.00000 0.00000 0.00000 0.00000 1.78454 A8 1.96018 -0.00000 0.00000 -0.00000 -0.00000 1.96018 A9 2.01053 -0.00000 0.00000 -0.00000 -0.00000 2.01053 A10 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A11 2.15121 0.00000 0.00000 0.00000 0.00000 2.15121 A12 1.92827 0.00000 0.00000 0.00000 0.00000 1.92827 A13 2.14580 -0.00000 0.00000 -0.00000 -0.00000 2.14580 A14 2.20906 -0.00000 0.00000 -0.00000 -0.00000 2.20906 A15 1.96613 -0.00000 0.00000 -0.00000 -0.00000 1.96613 A16 1.90001 0.00000 0.00000 0.00000 0.00000 1.90001 A17 1.85811 0.00000 0.00000 -0.00000 -0.00000 1.85811 A18 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A19 1.91261 0.00000 0.00000 -0.00000 -0.00000 1.91261 A20 1.89580 -0.00000 0.00000 0.00000 0.00000 1.89580 A21 1.91772 -0.00000 0.00000 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2.09562 A59 2.09378 -0.00000 0.00000 -0.00000 -0.00000 2.09378 A60 2.09023 -0.00000 0.00000 -0.00000 -0.00000 2.09023 A61 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A62 2.09994 -0.00000 0.00000 -0.00000 -0.00000 2.09994 A63 2.10844 -0.00000 0.00000 0.00000 0.00000 2.10844 A64 2.08255 -0.00000 0.00000 0.00000 0.00000 2.08255 A65 2.09216 0.00000 0.00000 -0.00000 -0.00000 2.09216 A66 2.09985 -0.00000 0.00000 0.00000 0.00000 2.09985 A67 2.14042 0.00000 0.00000 -0.00000 -0.00000 2.14042 A68 2.04281 0.00000 0.00000 0.00000 0.00000 2.04281 A69 2.09460 -0.00000 0.00000 -0.00000 -0.00000 2.09460 A70 2.08652 0.00000 0.00000 0.00000 0.00000 2.08652 A71 2.10207 -0.00000 0.00000 -0.00000 -0.00000 2.10207 A72 2.07032 -0.00000 0.00000 -0.00000 -0.00000 2.07032 A73 2.07625 0.00000 0.00000 0.00000 0.00000 2.07626 A74 2.13661 -0.00000 0.00000 -0.00000 -0.00000 2.13661 A75 2.06268 -0.00000 0.00000 0.00000 0.00000 2.06268 A76 2.10028 0.00000 0.00000 0.00000 0.00000 2.10028 A77 2.12022 -0.00000 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0.00000 0.00000 0.00106 D121 3.13842 0.00000 0.00000 0.00000 0.00000 3.13842 D122 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D123 -0.00389 0.00000 0.00000 0.00000 0.00000 -0.00389 D124 3.14058 -0.00000 0.00000 -0.00000 -0.00000 3.14058 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 0.000023 0.000004 NO Predicted change in Energy=-1.069725D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963931 7.975233 6.692537 2 9 0 -2.001262 10.812197 2.800646 3 9 0 2.380786 9.369806 -0.041612 4 8 0 1.081694 8.427958 4.472778 5 7 0 1.113063 11.199951 5.092890 6 7 0 2.115471 10.928005 5.952836 7 7 0 2.702501 12.609285 4.559577 8 7 0 -0.488441 7.381191 6.490048 9 7 0 3.763522 4.213868 11.973990 10 6 0 3.041953 11.797871 5.593186 11 6 0 1.480437 12.199208 4.271078 12 6 0 -0.110829 10.433502 5.113687 13 6 0 -0.055748 9.193712 4.181044 14 6 0 -1.351872 8.340596 4.376922 15 6 0 -1.362352 7.116078 3.454840 16 6 0 -1.474214 7.892842 5.806631 17 6 0 -2.183561 7.277735 8.049043 18 6 0 -0.863940 7.032998 7.768804 19 6 0 2.979741 4.694534 11.262891 20 6 0 0.123598 6.439556 8.679948 21 6 0 -0.114775 6.363647 10.059694 22 6 0 0.815691 5.790158 10.909668 23 6 0 2.015254 5.284745 10.389201 24 6 0 2.268880 5.362440 9.013683 25 6 0 1.328766 5.935270 8.172202 26 6 0 0.065413 9.648017 2.731832 27 6 0 1.181924 9.294127 1.974003 28 6 0 1.294463 9.726219 0.661786 29 6 0 0.328215 10.510799 0.052514 30 6 0 -0.790364 10.871020 0.796337 31 6 0 -0.900857 10.438657 2.107409 32 1 0 3.995473 11.851799 6.101328 33 1 0 0.834207 12.593220 3.499011 34 1 0 0.907116 7.988422 5.327388 35 1 0 -2.211778 8.973384 4.140055 36 1 0 -2.733605 7.070138 8.955697 37 1 0 -1.028481 6.771447 10.479520 38 1 0 0.624277 5.738266 11.976020 39 1 0 3.197562 4.971633 8.611800 40 1 0 1.519910 5.989504 7.106329 41 1 0 1.956950 8.682328 2.418510 42 1 0 0.450732 10.829924 -0.976326 43 1 0 -1.578965 11.482783 0.372260 44 1 0 -0.940220 11.085501 4.834442 45 1 0 -0.254947 10.108843 6.145721 46 1 0 -0.479323 6.499206 3.636943 47 1 0 -2.254903 6.511471 3.634827 48 1 0 -1.362593 7.423916 2.406345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911407 0.000000 3 F 8.709741 5.418604 0.000000 4 O 4.636741 4.240900 4.791078 0.000000 5 N 5.438709 3.886355 5.596397 2.840681 0.000000 6 N 5.921684 5.186251 6.199337 3.083749 1.348438 7 N 7.624461 5.333736 5.636369 4.485315 2.190196 8 N 2.553808 5.260430 7.406054 2.762323 4.370331 9 N 9.343459 12.685461 13.148017 9.012155 10.157747 10 C 7.203594 5.848405 6.171189 4.056383 2.080486 11 C 6.592256 4.025940 5.235975 3.797632 1.344936 12 C 4.083631 3.011196 5.823804 2.419728 1.444226 13 C 4.031106 2.882710 4.878374 1.401878 2.494509 14 C 2.845047 3.002527 5.874986 2.437019 3.842451 15 C 3.712934 3.807555 5.596030 2.954756 5.048654 16 C 1.735187 4.223311 7.158519 2.932265 4.259154 17 C 1.713355 6.330191 9.522012 4.977406 5.915264 18 C 2.540889 6.344954 8.774481 4.073720 5.332218 19 C 8.184030 11.569174 12.247804 7.977887 9.158266 20 C 3.980067 7.628972 9.473483 4.750997 6.042134 21 C 4.696024 8.720218 10.830567 6.075076 7.040352 22 C 6.069950 9.945468 11.627293 6.961487 7.949163 23 C 6.759906 10.211332 11.208176 6.764273 7.990902 24 C 6.292592 9.302461 9.903023 5.605946 7.126364 25 C 4.977761 7.982926 8.964905 4.467692 6.102913 26 C 5.259497 2.373014 3.623582 2.356324 3.013414 27 C 6.418112 3.622230 2.346423 2.646539 3.655730 28 C 7.587479 4.076257 1.342347 4.031676 4.673272 29 C 7.833086 3.615181 2.350270 4.944157 5.147456 30 C 6.919187 2.342432 3.607214 4.794723 4.710795 31 C 5.598940 1.353145 4.065700 3.683530 3.680834 32 H 7.988153 6.923590 6.819326 4.781733 3.122521 33 H 6.778662 3.420473 5.031731 4.284727 2.135278 34 H 4.104730 4.776692 5.736382 0.976743 3.226658 35 H 2.842042 2.284637 6.223756 3.354870 4.113400 36 H 2.448293 7.240441 10.601747 6.041253 6.839114 37 H 4.419989 8.731499 11.360845 6.578588 7.294768 38 H 6.767159 10.808594 12.676627 7.983878 8.800363 39 H 7.118228 9.742149 9.741282 5.792632 7.451161 40 H 4.921298 7.361788 7.953654 3.615755 5.600733 41 H 6.556093 4.511077 2.589297 2.247397 3.768671 42 H 8.866829 4.503122 2.594368 5.988346 6.116452 43 H 7.359819 2.554423 4.507282 5.764140 5.441632 44 H 4.149902 2.310157 6.143988 3.358791 2.072647 45 H 3.491403 3.838470 6.765822 2.722264 2.042161 46 H 4.205780 4.649471 5.472873 2.618297 5.172280 47 H 3.463367 4.388216 6.570836 3.938014 5.954073 48 H 4.608652 3.470421 4.877691 3.354516 5.254030 6 7 8 9 10 6 N 0.000000 7 N 2.261078 0.000000 8 N 4.432702 6.421978 0.000000 9 N 9.167879 11.250880 7.627893 0.000000 10 C 1.320751 1.357191 5.724955 9.937425 0.000000 11 C 2.201712 1.320922 5.658057 11.327532 2.085035 12 C 2.430045 3.599430 3.369505 10.037838 3.468639 13 C 3.295635 4.406514 2.967146 10.005782 4.286203 14 C 4.604418 5.890077 2.476140 10.045525 5.721691 15 C 5.732890 6.922340 3.169620 10.357284 6.774187 16 C 4.703130 6.422221 1.304069 8.888479 5.974159 17 C 6.016663 8.029657 2.305341 7.756307 7.332725 18 C 5.229313 7.356196 1.377481 6.858899 6.534013 19 C 8.234064 10.375671 6.482780 1.162331 9.088829 20 C 5.617017 7.854537 2.461083 5.390125 6.837868 21 C 6.532507 8.786144 3.730602 4.829831 7.710085 22 C 7.256520 9.507060 4.874955 3.508159 8.325493 23 C 7.178981 9.386464 5.085958 2.591288 8.153323 24 C 6.353569 8.517268 4.248165 3.509500 7.328861 25 C 5.520135 7.712372 2.867502 4.831652 6.629964 26 C 4.026906 4.366233 4.423736 11.341229 4.654998 27 C 4.401384 4.470751 5.181130 11.509710 4.777753 28 C 5.487581 5.048506 6.530432 12.823737 5.627092 29 C 6.179170 5.509491 7.204389 13.913097 6.302378 30 C 5.919172 5.420668 6.684939 13.783885 6.209304 31 C 4.911721 4.869183 5.359638 12.563991 5.435426 32 H 2.099964 2.150013 6.343731 9.637424 1.081812 33 H 3.230454 2.148390 6.153126 12.272722 3.145201 34 H 3.239206 5.016504 1.915226 8.159880 4.374937 35 H 5.082500 6.127472 3.320759 10.942018 6.139300 36 H 6.885771 8.919600 3.349169 7.712395 8.186269 37 H 6.903063 9.112975 4.071771 5.633643 8.106148 38 H 8.089239 10.321508 5.833800 3.489793 9.127132 39 H 6.612063 8.660215 4.888192 3.492684 7.465505 40 H 5.106274 7.190686 2.519934 5.646308 6.192200 41 H 4.190424 4.534425 4.924462 10.702245 4.578472 42 H 7.127010 6.235609 8.277835 14.915008 7.128102 43 H 6.715614 6.093733 7.445779 14.696239 6.979272 44 H 3.257739 3.958142 4.082530 10.968942 4.115929 45 H 2.515375 4.185040 2.759197 9.212358 3.745352 46 H 5.631215 6.950419 2.986334 9.629687 6.655984 47 H 6.631674 7.912923 3.468297 10.537650 7.735494 48 H 6.078912 6.931771 4.176433 11.319067 6.977640 11 12 13 14 15 11 C 0.000000 12 C 2.521872 0.000000 13 C 3.376534 1.552397 0.000000 14 C 4.787700 2.542295 1.564006 0.000000 15 C 5.880978 3.914509 2.559521 1.532902 0.000000 16 C 5.443590 2.965458 2.519293 1.503169 2.479273 17 C 7.205470 4.782404 4.812480 3.912269 4.669819 18 C 6.664827 4.379526 4.265428 3.667799 4.343454 19 C 10.365977 8.961031 8.922407 8.914775 9.256528 20 C 7.379210 5.359550 5.278037 4.930212 5.474256 21 C 8.372965 6.405210 6.524667 6.142689 6.763630 22 C 9.251415 7.484148 7.590650 7.340288 7.878858 23 C 9.248095 7.672091 7.623010 7.538120 7.927633 24 C 8.357951 6.825588 6.590670 6.593846 6.867446 25 C 7.380968 5.626814 5.335135 5.232166 5.557870 26 C 3.298507 2.514215 1.523577 2.534634 2.995324 27 C 3.715530 3.581480 2.532380 3.619858 3.661983 28 C 4.379184 4.721707 3.806811 4.767104 4.655390 29 C 4.687710 5.080768 4.350507 5.121815 5.094897 30 C 4.358262 4.392345 3.848281 4.420286 4.636205 31 C 3.667638 3.108356 2.562042 3.123455 3.614980 32 H 3.129842 4.455190 5.212035 6.625422 7.624778 33 H 1.081178 2.857386 3.579643 4.861531 5.901348 34 H 4.378950 2.657121 1.921961 2.475972 3.068860 35 H 4.904647 2.737497 2.167646 1.093602 2.154212 36 H 8.124725 5.740401 5.871779 4.948578 5.669380 37 H 8.619746 6.560861 6.817945 6.309399 7.041049 38 H 10.091724 8.347289 8.553606 8.271854 8.857514 39 H 8.603966 7.281089 6.931203 7.069756 7.210111 40 H 6.826465 5.136054 4.615944 4.606998 4.786437 41 H 4.003439 3.821819 2.723783 3.860112 3.813776 42 H 5.520008 6.128684 5.434352 6.172796 6.059304 43 H 5.007394 5.073218 4.697539 5.095315 5.349517 44 H 2.723473 1.091316 2.188170 2.813057 4.223484 45 H 3.300829 1.091452 2.176489 2.731043 4.174186 46 H 6.060760 4.218441 2.781335 2.167862 1.092443 47 H 6.834320 4.708121 3.511274 2.170683 1.092973 48 H 5.862036 4.237242 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735481 6.607681 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719646 3.026244 2.501491 3.716134 1.402242 22 C 5.975445 4.403587 3.772379 2.451177 2.423296 23 C 6.322856 5.203691 4.267626 1.428957 2.798839 24 C 5.540657 4.941976 3.762320 2.451604 2.423591 25 C 4.157489 3.762157 2.485095 3.717191 1.401621 26 C 3.860761 6.240901 5.750922 10.286363 6.758527 27 C 4.869056 7.231766 6.548128 10.520068 7.364668 28 C 6.123420 8.524276 7.900750 11.855018 8.744370 29 C 6.573607 8.983663 8.547366 12.904731 9.541987 30 C 5.868580 8.213065 7.959341 12.724442 9.089803 31 C 4.527047 6.851260 6.606911 11.483764 7.761481 32 H 6.758525 7.930707 7.043807 8.882560 7.136741 33 H 5.722540 7.619980 7.213245 11.281418 8.075559 34 H 2.430955 4.179087 3.163856 7.097582 3.775255 35 H 2.118737 4.261010 4.330079 9.797715 5.699552 36 H 3.489918 1.080586 2.214891 6.603708 2.938925 37 H 4.826189 2.738204 2.728272 4.581820 2.162382 38 H 6.863470 5.067057 4.646696 2.673227 3.406842 39 H 6.182874 5.881437 4.632026 2.674419 3.407154 40 H 3.778451 4.032859 2.685236 4.591847 2.151397 41 H 4.886260 7.128788 6.269239 9.755597 6.899045 42 H 7.638087 10.050613 9.624048 13.922548 10.612539 43 H 6.513910 8.773879 8.661449 13.618662 9.866637 44 H 3.379848 5.136014 5.003907 9.876007 6.124086 45 H 2.551912 3.918846 3.530735 8.121784 4.475407 46 H 2.763978 4.793450 4.183914 8.566041 5.079269 47 H 2.689683 4.480798 4.392782 9.428156 5.578144 48 H 3.434282 5.703980 5.399762 10.234441 6.521949 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426821 1.400862 0.000000 25 C 2.414528 2.788911 2.410298 1.385655 0.000000 26 C 8.032254 9.073202 9.026368 7.917265 6.706577 27 C 8.697559 9.605105 9.358693 8.136137 7.051322 28 C 10.080353 10.988216 10.717688 9.473449 8.413015 29 C 10.841530 11.849046 11.704907 10.515433 9.373681 30 C 10.323885 11.431274 11.449934 10.355105 9.124457 31 C 8.970087 10.101230 10.181090 9.138481 7.876130 32 H 7.917235 8.365084 8.089087 7.319475 6.812133 33 H 9.096742 10.059813 10.113526 9.206198 8.149331 34 H 5.106748 6.000215 5.844638 4.726410 3.533580 35 H 6.800755 8.070078 8.397957 7.541052 6.166344 36 H 2.928516 4.248983 5.272022 5.286251 4.290064 37 H 1.085087 2.132821 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158354 3.409018 3.873519 39 H 3.873716 3.409324 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394009 2.142933 1.084233 41 H 8.249607 9.042505 8.664808 7.390214 6.406708 42 H 11.918942 12.915467 12.742525 11.532533 10.412691 43 H 11.054220 12.213817 12.315567 11.266707 10.003444 44 H 7.090876 8.248167 8.557976 7.779319 6.543227 45 H 5.418978 6.518627 6.814166 6.092885 4.902395 46 H 6.434517 7.421075 7.300057 6.144444 4.914854 47 H 6.773545 7.929197 8.084595 7.121585 5.810547 48 H 7.826555 8.928638 8.928151 7.816277 6.534874 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395956 2.380279 2.723385 2.395500 1.384939 32 H 5.626324 5.611823 6.434451 7.199667 7.211732 33 H 3.139081 3.651106 4.059726 4.058429 3.593000 34 H 3.193685 3.609096 4.993778 5.875526 5.632160 35 H 2.761127 4.038796 4.995883 5.052050 4.099011 36 H 7.294960 8.307921 9.595262 10.023949 9.208585 37 H 8.336542 9.142955 10.512595 11.160011 10.517948 38 H 10.052536 10.629932 12.015190 12.846584 12.382716 39 H 8.139591 8.173561 9.456775 10.591359 10.572974 40 H 5.885278 6.113554 7.452919 8.462775 8.305574 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411440 3.870182 3.380227 2.164331 1.084429 44 H 2.738362 3.986807 4.924684 4.980567 4.046572 45 H 3.459715 4.486825 5.711446 6.134234 5.429871 46 H 3.321291 3.651944 4.734077 5.439957 5.222886 47 H 4.004645 4.723694 5.636628 5.958195 5.404402 48 H 2.663038 3.187346 3.924797 4.234171 3.847350 31 32 33 34 35 31 C 0.000000 32 H 6.474751 0.000000 33 H 3.096634 4.161173 0.000000 34 H 4.431781 5.006257 4.955042 0.000000 35 H 2.827930 7.117712 4.774115 3.479570 0.000000 36 H 7.848881 8.734540 8.544538 5.221371 5.204330 37 H 9.140950 8.379657 9.278478 5.636669 6.814510 38 H 11.036720 9.124267 10.903859 7.024778 8.939325 39 H 9.433583 7.367212 9.477059 5.013434 8.079077 40 H 7.116480 6.442432 7.555925 2.745145 5.623862 41 H 3.368759 5.269181 4.209883 3.169421 4.519594 42 H 3.389588 7.981391 4.825444 6.929591 6.059130 43 H 2.135596 8.002047 4.102809 6.553201 4.570975 44 H 2.802974 5.152988 2.684247 3.639718 2.561263 45 H 4.102919 4.594119 3.789916 2.552693 3.023434 46 H 4.246933 7.399138 6.235495 2.645294 3.062039 47 H 4.425973 8.583118 6.822662 3.878725 2.513589 48 H 3.064511 7.871970 5.722024 3.742022 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306231 0.000000 38 H 4.708673 2.457352 0.000000 39 H 6.300852 4.958543 4.304358 0.000000 40 H 4.762386 4.299319 4.957738 2.473261 0.000000 41 H 8.205807 8.805916 10.089079 7.325655 5.423832 42 H 11.086978 12.243191 13.918274 11.567057 9.481673 43 H 9.720083 11.164964 13.133963 11.536910 9.226420 44 H 6.026949 7.105334 9.057743 8.292711 6.097778 45 H 4.824255 5.524344 7.339438 6.662754 4.587138 46 H 5.804903 6.869975 8.446133 6.371983 4.036505 47 H 5.371492 6.958558 8.857935 7.541269 5.154900 48 H 6.700660 8.106386 9.918051 8.081854 5.697035 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953017 2.522812 0.000000 44 H 4.472758 5.980393 4.525140 0.000000 45 H 4.562843 7.193157 6.080591 1.772827 0.000000 46 H 3.490849 6.395496 6.058333 4.762408 4.401567 47 H 4.892009 6.872570 5.984578 4.908077 4.821359 48 H 3.550086 5.131423 4.545187 4.413758 4.734833 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305667 0.0724292 0.0656209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9870630369 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= -0.000017 -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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3063. Iteration 1 A*A^-1 deviation from orthogonality is 3.05D-15 for 1363 733. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3063. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2070 699. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 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 -0.000000052 0.000000055 -0.000000038 2 9 0.000000208 0.000000697 0.000000398 3 9 0.000000090 0.000000871 0.000000180 4 8 0.000000031 0.000000135 -0.000000199 5 7 0.000000183 0.000000052 0.000000402 6 7 0.000000306 -0.000000295 0.000000724 7 7 0.000000122 -0.000000065 0.000000748 8 7 -0.000000108 -0.000000057 -0.000000222 9 7 -0.000000476 -0.000001476 -0.000000826 10 6 0.000000285 -0.000000338 0.000000489 11 6 0.000000404 0.000000276 0.000000698 12 6 0.000000277 0.000000027 0.000000284 13 6 0.000000160 0.000000323 0.000000196 14 6 0.000000055 0.000000255 -0.000000033 15 6 -0.000000160 0.000000490 -0.000000249 16 6 -0.000000151 0.000000029 -0.000000222 17 6 -0.000000064 -0.000000184 -0.000000384 18 6 -0.000000192 -0.000000498 -0.000000020 19 6 -0.000000091 -0.000001479 -0.000000451 20 6 -0.000000199 -0.000000528 -0.000000420 21 6 -0.000000247 -0.000000799 -0.000000579 22 6 -0.000000389 -0.000000962 -0.000000479 23 6 -0.000000439 -0.000001000 -0.000000617 24 6 -0.000000371 -0.000000792 -0.000000841 25 6 -0.000000269 -0.000000570 -0.000000422 26 6 0.000000163 0.000000533 0.000000175 27 6 0.000000155 0.000000547 0.000000120 28 6 0.000000109 0.000000820 0.000000193 29 6 0.000000254 0.000001013 0.000000377 30 6 0.000000250 0.000000951 0.000000447 31 6 0.000000088 0.000000784 0.000000248 32 1 0.000000285 -0.000000442 0.000000663 33 1 0.000000387 0.000000319 0.000000825 34 1 -0.000000122 -0.000000045 0.000000067 35 1 0.000000072 0.000000514 0.000000066 36 1 -0.000000123 -0.000000393 -0.000000283 37 1 -0.000000164 -0.000000801 -0.000000315 38 1 -0.000000261 -0.000001233 -0.000000467 39 1 -0.000000295 -0.000000882 -0.000000616 40 1 -0.000000230 -0.000000459 -0.000000445 41 1 0.000000016 0.000000445 0.000000064 42 1 0.000000254 0.000001183 0.000000443 43 1 0.000000286 0.000001109 0.000000542 44 1 0.000000223 0.000000217 0.000000450 45 1 0.000000100 -0.000000044 0.000000347 46 1 -0.000000141 0.000000427 -0.000000385 47 1 -0.000000153 0.000000553 -0.000000407 48 1 -0.000000067 0.000000716 -0.000000227 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001479 RMS 0.000000484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000328 RMS 0.000000060 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= -2.77D-11 DEPred=-1.07D-11 R= 2.59D+00 Trust test= 2.59D+00 RLast= 7.12D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 0 0 0 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00204 0.00296 0.00326 0.00408 0.00737 Eigenvalues --- 0.00944 0.00962 0.01282 0.01395 0.01638 Eigenvalues --- 0.01803 0.01899 0.02043 0.02078 0.02079 Eigenvalues --- 0.02139 0.02149 0.02170 0.02185 0.02192 Eigenvalues --- 0.02197 0.02210 0.02220 0.02228 0.02237 Eigenvalues --- 0.02244 0.02263 0.02269 0.02299 0.02410 Eigenvalues --- 0.02441 0.02499 0.03181 0.04539 0.04736 Eigenvalues --- 0.04859 0.05027 0.05409 0.05546 0.05603 Eigenvalues --- 0.05646 0.05903 0.06309 0.06690 0.07178 Eigenvalues --- 0.07396 0.08495 0.08623 0.09760 0.12663 Eigenvalues --- 0.15032 0.15324 0.15769 0.15884 0.15954 Eigenvalues --- 0.15985 0.16001 0.16001 0.16006 0.16007 Eigenvalues --- 0.16019 0.16045 0.16135 0.16779 0.18143 Eigenvalues --- 0.19025 0.19346 0.20512 0.21762 0.22111 Eigenvalues --- 0.22289 0.22909 0.23109 0.23410 0.23856 Eigenvalues --- 0.24215 0.24515 0.24725 0.24927 0.24988 Eigenvalues --- 0.25028 0.25175 0.25745 0.25874 0.26607 Eigenvalues --- 0.27417 0.27892 0.29491 0.29860 0.30651 Eigenvalues --- 0.32347 0.33447 0.34454 0.34492 0.34559 Eigenvalues --- 0.34607 0.34692 0.34802 0.34931 0.35336 Eigenvalues --- 0.35419 0.35457 0.35465 0.35494 0.35498 Eigenvalues --- 0.35660 0.35856 0.35977 0.36542 0.36926 Eigenvalues --- 0.39766 0.40617 0.41233 0.41884 0.42414 Eigenvalues --- 0.42953 0.44018 0.45502 0.45773 0.46687 Eigenvalues --- 0.46915 0.46976 0.47378 0.47629 0.47676 Eigenvalues --- 0.48069 0.48221 0.49189 0.51431 0.52382 Eigenvalues --- 0.52638 0.54160 0.54336 0.56507 0.59526 Eigenvalues --- 0.63451 0.68229 1.26549 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-6.35254823D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.04014198D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003337 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 0.00000 0.00000 0.00000 0.00000 3.27903 R2 3.23777 -0.00000 0.00000 0.00000 0.00000 3.23777 R3 2.55707 0.00000 0.00000 0.00000 0.00000 2.55707 R4 2.53667 -0.00000 0.00000 -0.00000 -0.00000 2.53667 R5 2.64916 -0.00000 0.00000 -0.00000 -0.00000 2.64916 R6 1.84578 0.00000 0.00000 0.00000 0.00000 1.84578 R7 2.54818 0.00000 0.00000 0.00000 0.00000 2.54818 R8 2.54156 -0.00000 0.00000 0.00000 0.00000 2.54156 R9 2.72919 -0.00000 0.00000 -0.00000 -0.00000 2.72919 R10 2.49586 0.00000 0.00000 -0.00000 -0.00000 2.49586 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49618 -0.00000 0.00000 -0.00000 -0.00000 2.49618 R13 2.46433 0.00000 0.00000 0.00000 0.00000 2.46433 R14 2.60306 0.00000 0.00000 0.00000 0.00000 2.60306 R15 2.19649 -0.00000 0.00000 -0.00000 -0.00000 2.19649 R16 2.04433 0.00000 0.00000 0.00000 0.00000 2.04433 R17 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R18 2.93360 0.00000 0.00000 -0.00000 -0.00000 2.93360 R19 2.06229 0.00000 0.00000 0.00000 0.00000 2.06229 R20 2.06255 0.00000 0.00000 0.00000 0.00000 2.06255 R21 2.95554 0.00000 0.00000 0.00000 0.00000 2.95554 R22 2.87914 0.00000 0.00000 0.00000 0.00000 2.87914 R23 2.89676 0.00000 0.00000 -0.00000 -0.00000 2.89676 R24 2.84058 0.00000 0.00000 -0.00000 -0.00000 2.84058 R25 2.06661 0.00000 0.00000 -0.00000 -0.00000 2.06661 R26 2.06442 0.00000 0.00000 -0.00000 -0.00000 2.06442 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59095 -0.00000 0.00000 -0.00000 -0.00000 2.59094 R30 2.04201 -0.00000 0.00000 0.00000 0.00000 2.04201 R31 2.77577 -0.00000 0.00000 -0.00000 -0.00000 2.77577 R32 2.70034 0.00000 0.00000 0.00000 0.00000 2.70034 R33 2.64985 -0.00000 0.00000 -0.00000 -0.00000 2.64985 R34 2.64868 -0.00000 0.00000 0.00000 0.00000 2.64868 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05052 -0.00000 0.00000 0.00000 0.00000 2.05052 R37 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64725 0.00000 0.00000 0.00000 0.00000 2.64725 R40 2.61851 -0.00000 0.00000 -0.00000 -0.00000 2.61851 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 2.63625 0.00000 0.00000 0.00000 0.00000 2.63625 R44 2.63798 0.00000 0.00000 0.00000 0.00000 2.63798 R45 2.61936 0.00000 0.00000 0.00000 0.00000 2.61936 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61876 -0.00000 0.00000 -0.00000 -0.00000 2.61876 R48 2.62818 0.00000 0.00000 -0.00000 -0.00000 2.62818 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61715 -0.00000 0.00000 -0.00000 -0.00000 2.61715 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56465 0.00000 0.00000 -0.00000 -0.00000 1.56465 A2 1.85758 -0.00000 0.00000 -0.00000 -0.00000 1.85758 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.11036 0.00000 0.00000 0.00000 0.00000 2.11036 A5 2.25826 -0.00000 0.00000 -0.00000 -0.00000 2.25826 A6 1.78747 -0.00000 0.00000 -0.00000 -0.00000 1.78747 A7 1.78454 0.00000 0.00000 0.00000 0.00000 1.78454 A8 1.96018 0.00000 0.00000 -0.00000 -0.00000 1.96018 A9 2.01053 0.00000 0.00000 0.00000 0.00000 2.01053 A10 2.12142 -0.00000 0.00000 -0.00000 -0.00000 2.12142 A11 2.15121 -0.00000 0.00000 -0.00000 -0.00000 2.15121 A12 1.92827 -0.00000 0.00000 -0.00000 -0.00000 1.92827 A13 2.14580 0.00000 0.00000 -0.00000 -0.00000 2.14580 A14 2.20906 0.00000 0.00000 0.00000 0.00000 2.20906 A15 1.96613 0.00000 0.00000 0.00000 0.00000 1.96613 A16 1.90001 -0.00000 0.00000 -0.00000 -0.00000 1.90001 A17 1.85811 -0.00000 0.00000 0.00000 0.00000 1.85811 A18 1.92877 -0.00000 0.00000 -0.00000 -0.00000 1.92877 A19 1.91261 -0.00000 0.00000 0.00000 0.00000 1.91261 A20 1.89580 0.00000 0.00000 -0.00000 -0.00000 1.89580 A21 1.91772 0.00000 0.00000 0.00000 0.00000 1.91772 A22 1.92664 0.00000 0.00000 -0.00000 -0.00000 1.92664 A23 1.87161 -0.00000 0.00000 0.00000 0.00000 1.87161 A24 1.90814 -0.00000 0.00000 -0.00000 -0.00000 1.90814 A25 1.91361 0.00000 0.00000 -0.00000 -0.00000 1.91361 A26 1.92589 0.00000 0.00000 0.00000 0.00000 1.92589 A27 1.94557 0.00000 0.00000 0.00000 0.00000 1.94557 A28 1.92735 -0.00000 0.00000 -0.00000 -0.00000 1.92735 A29 1.88481 -0.00000 0.00000 -0.00000 -0.00000 1.88481 A30 1.91094 0.00000 0.00000 0.00000 0.00000 1.91094 A31 1.90346 0.00000 0.00000 0.00000 0.00000 1.90346 A32 1.89059 -0.00000 0.00000 -0.00000 -0.00000 1.89059 A33 1.92333 -0.00000 0.00000 -0.00000 -0.00000 1.92333 A34 1.92668 0.00000 0.00000 0.00000 0.00000 1.92668 A35 1.93064 -0.00000 0.00000 -0.00000 -0.00000 1.93064 A36 1.89681 0.00000 0.00000 0.00000 0.00000 1.89681 A37 1.89567 0.00000 0.00000 -0.00000 -0.00000 1.89567 A38 1.88984 -0.00000 0.00000 0.00000 0.00000 1.88984 A39 1.98237 -0.00000 0.00000 -0.00000 -0.00000 1.98237 A40 2.14282 0.00000 0.00000 0.00000 0.00000 2.14282 A41 2.15772 0.00000 0.00000 -0.00000 -0.00000 2.15772 A42 1.92753 0.00000 0.00000 0.00000 0.00000 1.92753 A43 2.10674 -0.00000 0.00000 0.00000 0.00000 2.10675 A44 2.24865 -0.00000 0.00000 -0.00000 -0.00000 2.24865 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08828 0.00000 0.00000 -0.00000 -0.00000 2.08828 A47 2.20485 0.00000 0.00000 -0.00000 -0.00000 2.20485 A48 2.11523 -0.00000 0.00000 -0.00000 -0.00000 2.11523 A49 2.09293 0.00000 0.00000 -0.00000 -0.00000 2.09293 A50 2.07503 0.00000 0.00000 0.00000 0.00000 2.07503 A51 2.10856 0.00000 0.00000 -0.00000 -0.00000 2.10856 A52 2.09844 0.00000 0.00000 -0.00000 -0.00000 2.09844 A53 2.07604 -0.00000 0.00000 0.00000 0.00000 2.07604 A54 2.09029 -0.00000 0.00000 -0.00000 -0.00000 2.09029 A55 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A56 2.09297 -0.00000 0.00000 -0.00000 -0.00000 2.09297 A57 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A58 2.09562 0.00000 0.00000 -0.00000 -0.00000 2.09562 A59 2.09378 -0.00000 0.00000 0.00000 0.00000 2.09378 A60 2.09023 -0.00000 0.00000 -0.00000 -0.00000 2.09023 A61 2.09301 -0.00000 0.00000 -0.00000 -0.00000 2.09301 A62 2.09994 0.00000 0.00000 0.00000 0.00000 2.09994 A63 2.10844 0.00000 0.00000 -0.00000 -0.00000 2.10844 A64 2.08255 0.00000 0.00000 -0.00000 -0.00000 2.08255 A65 2.09216 -0.00000 0.00000 0.00000 0.00000 2.09216 A66 2.09985 -0.00000 0.00000 -0.00000 -0.00000 2.09985 A67 2.14042 0.00000 0.00000 0.00000 0.00000 2.14042 A68 2.04281 -0.00000 0.00000 -0.00000 -0.00000 2.04281 A69 2.09460 -0.00000 0.00000 0.00000 0.00000 2.09460 A70 2.08652 -0.00000 0.00000 -0.00000 -0.00000 2.08652 A71 2.10207 0.00000 0.00000 0.00000 0.00000 2.10207 A72 2.07032 0.00000 0.00000 0.00000 0.00000 2.07032 A73 2.07626 -0.00000 0.00000 -0.00000 -0.00000 2.07626 A74 2.13661 0.00000 0.00000 0.00000 0.00000 2.13661 A75 2.06268 0.00000 0.00000 -0.00000 -0.00000 2.06268 A76 2.10028 -0.00000 0.00000 -0.00000 -0.00000 2.10028 A77 2.12022 0.00000 0.00000 0.00000 0.00000 2.12022 A78 2.08244 0.00000 0.00000 0.00000 0.00000 2.08244 A79 2.11981 0.00000 0.00000 0.00000 0.00000 2.11981 A80 2.08094 -0.00000 0.00000 -0.00000 -0.00000 2.08094 A81 2.08299 0.00000 0.00000 0.00000 0.00000 2.08299 A82 2.05295 -0.00000 0.00000 -0.00000 -0.00000 2.05295 A83 2.14724 -0.00000 0.00000 0.00000 0.00000 2.14724 A84 3.14101 -0.00000 0.00000 0.00000 0.00000 3.14101 A85 3.14243 0.00000 0.00000 -0.00000 -0.00000 3.14243 D1 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D2 3.11764 0.00000 0.00000 0.00001 0.00001 3.11764 D3 0.00680 -0.00000 0.00000 -0.00000 -0.00000 0.00680 D4 -3.11241 -0.00000 0.00000 0.00000 0.00000 -3.11240 D5 1.26821 -0.00000 0.00000 -0.00000 -0.00000 1.26821 D6 -0.83759 0.00000 0.00000 -0.00000 -0.00000 -0.83759 D7 -2.93621 -0.00000 0.00000 -0.00000 -0.00000 -2.93622 D8 0.00279 -0.00000 0.00000 -0.00000 -0.00000 0.00279 D9 3.11014 -0.00000 0.00000 0.00000 0.00000 3.11014 D10 -0.00386 0.00000 0.00000 0.00000 0.00000 -0.00386 D11 -3.13549 0.00000 0.00000 0.00000 0.00000 -3.13549 D12 -3.10744 0.00000 0.00000 -0.00000 -0.00000 -3.10744 D13 0.04412 0.00000 0.00000 -0.00000 -0.00000 0.04412 D14 -1.56807 0.00000 0.00000 0.00002 0.00002 -1.56805 D15 2.56939 0.00000 0.00000 0.00002 0.00002 2.56942 D16 0.52869 0.00000 0.00000 0.00002 0.00002 0.52871 D17 1.53179 0.00000 0.00000 0.00002 0.00002 1.53182 D18 -0.61393 0.00000 0.00000 0.00003 0.00003 -0.61390 D19 -2.65463 0.00000 0.00000 0.00003 0.00003 -2.65461 D20 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D21 3.13317 0.00000 0.00000 0.00000 0.00000 3.13317 D22 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D23 -3.13523 0.00000 0.00000 0.00000 0.00000 -3.13523 D24 0.00303 0.00000 0.00000 -0.00000 -0.00000 0.00303 D25 3.13421 0.00000 0.00000 -0.00000 -0.00000 3.13421 D26 -0.00791 -0.00000 0.00000 0.00000 0.00000 -0.00791 D27 -3.12469 -0.00000 0.00000 -0.00001 -0.00001 -3.12470 D28 0.01347 -0.00000 0.00000 -0.00000 -0.00000 0.01347 D29 3.14091 0.00000 0.00000 -0.00000 -0.00000 3.14091 D30 0.92020 0.00000 0.00000 0.00001 0.00001 0.92022 D31 3.03714 0.00000 0.00000 0.00001 0.00001 3.03715 D32 -1.13261 0.00000 0.00000 0.00001 0.00001 -1.13260 D33 3.04976 0.00000 0.00000 0.00001 0.00001 3.04977 D34 -1.11649 0.00000 0.00000 0.00001 0.00001 -1.11648 D35 0.99694 0.00000 0.00000 0.00001 0.00001 0.99695 D36 -1.14485 0.00000 0.00000 0.00001 0.00001 -1.14484 D37 0.97209 -0.00000 0.00000 0.00001 0.00001 0.97209 D38 3.08552 -0.00000 0.00000 0.00001 0.00001 3.08552 D39 -1.05116 -0.00000 0.00000 0.00000 0.00000 -1.05116 D40 1.07717 0.00000 0.00000 0.00000 0.00000 1.07717 D41 3.14143 -0.00000 0.00000 0.00000 0.00000 3.14143 D42 3.12050 0.00000 0.00000 0.00000 0.00000 3.12051 D43 -1.03435 0.00000 0.00000 0.00000 0.00000 -1.03435 D44 1.02991 -0.00000 0.00000 0.00000 0.00000 1.02991 D45 1.01455 0.00000 0.00000 0.00000 0.00000 1.01455 D46 -3.14031 0.00000 0.00000 0.00000 0.00000 -3.14030 D47 -1.07605 -0.00000 0.00000 0.00000 0.00000 -1.07604 D48 -0.01355 -0.00000 0.00000 -0.00000 -0.00000 -0.01355 D49 -3.13893 -0.00000 0.00000 -0.00000 -0.00000 -3.13893 D50 2.06785 0.00000 0.00000 -0.00000 -0.00000 2.06785 D51 -1.05753 0.00000 0.00000 -0.00000 -0.00000 -1.05753 D52 -2.11265 -0.00000 0.00000 -0.00000 -0.00000 -2.11265 D53 1.04515 -0.00000 0.00000 -0.00000 -0.00000 1.04515 D54 1.00613 -0.00000 0.00000 -0.00000 -0.00000 1.00613 D55 3.10147 0.00000 0.00000 -0.00000 -0.00000 3.10147 D56 -1.09034 0.00000 0.00000 0.00000 0.00000 -1.09034 D57 -1.13166 -0.00000 0.00000 0.00000 0.00000 -1.13166 D58 0.96369 0.00000 0.00000 0.00000 0.00000 0.96369 D59 3.05506 0.00000 0.00000 0.00000 0.00000 3.05506 D60 3.08566 -0.00000 0.00000 -0.00000 -0.00000 3.08566 D61 -1.10218 -0.00000 0.00000 -0.00000 -0.00000 -1.10218 D62 0.98919 -0.00000 0.00000 -0.00000 -0.00000 0.98919 D63 2.36237 -0.00000 0.00000 -0.00002 -0.00002 2.36235 D64 -0.80628 -0.00000 0.00000 -0.00001 -0.00001 -0.80628 D65 -1.77221 -0.00000 0.00000 -0.00002 -0.00002 -1.77223 D66 1.34233 0.00000 0.00000 -0.00001 -0.00001 1.34233 D67 0.30164 -0.00000 0.00000 -0.00002 -0.00002 0.30163 D68 -2.86700 0.00000 0.00000 -0.00001 -0.00001 -2.86701 D69 -0.01274 0.00000 0.00000 0.00000 0.00000 -0.01274 D70 -3.13907 0.00000 0.00000 0.00000 0.00000 -3.13907 D71 3.10414 0.00000 0.00000 -0.00000 -0.00000 3.10414 D72 -0.02219 -0.00000 0.00000 -0.00000 -0.00000 -0.02219 D73 2.87543 -0.00000 0.00000 -0.00004 -0.00004 2.87540 D74 -0.26761 -0.00000 0.00000 -0.00004 -0.00004 -0.26764 D75 -0.28220 -0.00000 0.00000 -0.00004 -0.00004 -0.28224 D76 2.85794 -0.00000 0.00000 -0.00004 -0.00004 2.85791 D77 3.12990 0.00000 0.00000 -0.00000 -0.00000 3.12990 D78 -0.03036 -0.00000 0.00000 -0.00000 -0.00000 -0.03036 D79 -0.01026 0.00000 0.00000 -0.00000 -0.00000 -0.01026 D80 3.11267 -0.00000 0.00000 -0.00000 -0.00000 3.11267 D81 -3.13300 0.00000 0.00000 0.00000 0.00000 -3.13300 D82 0.00040 -0.00000 0.00000 0.00000 0.00000 0.00040 D83 0.00718 0.00000 0.00000 0.00000 0.00000 0.00718 D84 3.14058 -0.00000 0.00000 0.00000 0.00000 3.14058 D85 0.00622 -0.00000 0.00000 -0.00000 -0.00000 0.00621 D86 3.13849 -0.00000 0.00000 -0.00000 -0.00000 3.13849 D87 -3.11695 -0.00000 0.00000 0.00000 0.00000 -3.11695 D88 0.01532 0.00000 0.00000 0.00000 0.00000 0.01532 D89 3.13930 0.00000 0.00000 0.00000 0.00000 3.13930 D90 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D91 0.00699 0.00000 0.00000 0.00000 0.00000 0.00699 D92 -3.13128 0.00000 0.00000 0.00000 0.00000 -3.13128 D93 3.14085 0.00000 0.00000 0.00000 0.00000 3.14085 D94 0.00272 0.00000 0.00000 0.00000 0.00000 0.00273 D95 -0.00406 0.00000 0.00000 0.00000 0.00000 -0.00406 D96 3.14099 0.00000 0.00000 0.00000 0.00000 3.14100 D97 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00011 D98 -3.13346 0.00000 0.00000 -0.00000 -0.00000 -3.13346 D99 3.13801 -0.00000 0.00000 -0.00000 -0.00000 3.13801 D100 0.00466 0.00000 0.00000 -0.00000 -0.00000 0.00466 D101 -3.12612 0.00000 0.00000 0.00000 0.00000 -3.12612 D102 0.01441 0.00000 0.00000 0.00000 0.00000 0.01441 D103 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D104 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D105 -0.01260 -0.00000 0.00000 0.00000 0.00000 -0.01260 D106 3.12607 -0.00000 0.00000 -0.00000 -0.00000 3.12606 D107 -3.13848 -0.00000 0.00000 0.00000 0.00000 -3.13848 D108 0.00019 -0.00000 0.00000 0.00000 0.00000 0.00019 D109 3.14106 -0.00000 0.00000 -0.00000 -0.00000 3.14106 D110 -0.00037 -0.00000 0.00000 -0.00000 -0.00000 -0.00037 D111 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D112 -3.14090 0.00000 0.00000 0.00000 0.00000 -3.14090 D113 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14117 D114 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D115 0.00026 -0.00000 0.00000 0.00000 0.00000 0.00026 D116 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D117 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D120 0.00106 0.00000 0.00000 -0.00000 -0.00000 0.00106 D121 3.13842 -0.00000 0.00000 -0.00000 -0.00000 3.13842 D122 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D123 -0.00389 -0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14058 0.00000 0.00000 0.00000 0.00000 3.14058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000201 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.209189D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963923 7.975243 6.692538 2 9 0 -2.001262 10.812187 2.800645 3 9 0 2.380803 9.369828 -0.041604 4 8 0 1.081699 8.427953 4.472777 5 7 0 1.113051 11.199955 5.092890 6 7 0 2.115477 10.928004 5.952814 7 7 0 2.702461 12.609322 4.559581 8 7 0 -0.488440 7.381178 6.490044 9 7 0 3.763511 4.213848 11.973992 10 6 0 3.041942 11.797890 5.593166 11 6 0 1.480398 12.199236 4.271094 12 6 0 -0.110832 10.433492 5.113690 13 6 0 -0.055744 9.193705 4.181044 14 6 0 -1.351866 8.340585 4.376918 15 6 0 -1.362339 7.116067 3.454836 16 6 0 -1.474211 7.892833 5.806626 17 6 0 -2.183555 7.277748 8.049045 18 6 0 -0.863937 7.032997 7.768803 19 6 0 2.979733 4.694518 11.262892 20 6 0 0.123599 6.439553 8.679948 21 6 0 -0.114752 6.363695 10.059700 22 6 0 0.815712 5.790203 10.909676 23 6 0 2.015248 5.284734 10.389202 24 6 0 2.268852 5.362377 9.013676 25 6 0 1.328741 5.935213 8.172194 26 6 0 0.065419 9.648016 2.731834 27 6 0 1.181935 9.294135 1.974007 28 6 0 1.294476 9.726232 0.661792 29 6 0 0.328226 10.510809 0.052519 30 6 0 -0.790358 10.871021 0.796340 31 6 0 -0.900853 10.438654 2.107410 32 1 0 3.995469 11.851820 6.101294 33 1 0 0.834150 12.593256 3.499047 34 1 0 0.907121 7.988416 5.327386 35 1 0 -2.211773 8.973371 4.140047 36 1 0 -2.733596 7.070159 8.955703 37 1 0 -1.028436 6.771540 10.479530 38 1 0 0.624316 5.738352 11.976032 39 1 0 3.197514 4.971527 8.611789 40 1 0 1.519867 5.989408 7.106317 41 1 0 1.956962 8.682339 2.418514 42 1 0 0.450744 10.829938 -0.976320 43 1 0 -1.578962 11.482781 0.372263 44 1 0 -0.940230 11.085484 4.834449 45 1 0 -0.254944 10.108830 6.145725 46 1 0 -0.479309 6.499198 3.636942 47 1 0 -2.254888 6.511457 3.634820 48 1 0 -1.362576 7.423904 2.406341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911395 0.000000 3 F 8.709743 5.418604 0.000000 4 O 4.636739 4.240901 4.791079 0.000000 5 N 5.438692 3.886347 5.596390 2.840690 0.000000 6 N 5.921681 5.186243 6.199302 3.083741 1.348438 7 N 7.624442 5.333719 5.636371 4.485337 2.190196 8 N 2.553808 5.260429 7.406058 2.762325 4.370340 9 N 9.343458 12.685462 13.148024 9.012159 10.157765 10 C 7.203587 5.848392 6.171160 4.056389 2.080486 11 C 6.592231 4.025926 5.235994 3.797658 1.344937 12 C 4.083611 3.011198 5.823803 2.419728 1.444226 13 C 4.031099 2.882711 4.878374 1.401877 2.494511 14 C 2.845048 3.002527 5.874989 2.437019 3.842452 15 C 3.712946 3.807557 5.596038 2.954754 5.048655 16 C 1.735187 4.223308 7.158522 2.932266 4.259155 17 C 1.713355 6.330181 9.522015 4.977404 5.915250 18 C 2.540889 6.344949 8.774484 4.073719 5.332217 19 C 8.184030 11.569175 12.247811 7.977890 9.158283 20 C 3.980067 7.628968 9.473486 4.750997 6.042138 21 C 4.696024 8.720199 10.830557 6.075061 7.040321 22 C 6.069950 9.945453 11.627284 6.961475 7.949140 23 C 6.759905 10.211331 11.208182 6.764276 7.990915 24 C 6.292590 9.302475 9.903044 5.605965 7.126412 25 C 4.977758 7.982941 8.964926 4.467715 6.102963 26 C 5.259492 2.373014 3.623582 2.356324 3.013409 27 C 6.418111 3.622230 2.346423 2.646540 3.655725 28 C 7.587478 4.076257 1.342347 4.031676 4.673265 29 C 7.833083 3.615181 2.350270 4.944158 5.147447 30 C 6.919181 2.342432 3.607214 4.794723 4.710786 31 C 5.598933 1.353145 4.065700 3.683530 3.680826 32 H 7.988151 6.923576 6.819282 4.781734 3.122521 33 H 6.778628 3.420458 5.031782 4.284762 2.135278 34 H 4.104729 4.776693 5.736383 0.976743 3.226667 35 H 2.842041 2.284635 6.223756 3.354869 4.113398 36 H 2.448294 7.240430 10.601749 6.041250 6.839096 37 H 4.419991 8.731465 11.360821 6.578560 7.294705 38 H 6.767160 10.808570 12.676610 7.983858 8.800320 39 H 7.118226 9.742174 9.741318 5.792665 7.451238 40 H 4.921294 7.361817 7.953692 3.615802 5.600821 41 H 6.556095 4.511077 2.589298 2.247397 3.768669 42 H 8.866826 4.503122 2.594367 5.988346 6.116442 43 H 7.359811 2.554423 4.507282 5.764140 5.441621 44 H 4.149871 2.310159 6.143991 3.358791 2.072646 45 H 3.491385 3.838475 6.765820 2.722263 2.042162 46 H 4.205792 4.649474 5.472884 2.618294 5.172283 47 H 3.463386 4.388217 6.570845 3.938013 5.954074 48 H 4.608662 3.470426 4.877699 3.354513 5.254031 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432717 6.421996 0.000000 9 N 9.167906 11.250924 7.627893 0.000000 10 C 1.320751 1.357191 5.724974 9.937469 0.000000 11 C 2.201712 1.320921 5.658069 11.327562 2.085035 12 C 2.430046 3.599429 3.369504 10.037840 3.468639 13 C 3.295628 4.406521 2.967147 10.005784 4.286201 14 C 4.604417 5.890081 2.476140 10.045525 5.721692 15 C 5.732885 6.922349 3.169616 10.357278 6.774187 16 C 4.703137 6.422225 1.304069 8.888479 5.974166 17 C 6.016663 8.029645 2.305341 7.756306 7.332724 18 C 5.229322 7.356202 1.377481 6.858898 6.534026 19 C 8.234089 10.375711 6.482781 1.162331 9.088870 20 C 5.617031 7.854554 2.461083 5.390125 6.837889 21 C 6.532485 8.786117 3.730598 4.829832 7.710066 22 C 7.256506 9.507045 4.874952 3.508159 8.325483 23 C 7.179003 9.386498 5.085958 2.591289 8.153359 24 C 6.353629 8.517346 4.248168 3.509501 7.328941 25 C 5.520197 7.712446 2.867507 4.831652 6.630040 26 C 4.026887 4.366232 4.423738 11.341232 4.654983 27 C 4.401356 4.470756 5.181134 11.509715 4.777733 28 C 5.487551 5.048504 6.530436 12.823743 5.627064 29 C 6.179142 5.509479 7.204392 13.913102 6.302349 30 C 5.919151 5.420651 6.684940 13.783888 6.209279 31 C 4.911705 4.869171 5.359638 12.563993 5.435407 32 H 2.099964 2.150013 6.343753 9.637479 1.081812 33 H 3.230455 2.148390 6.153135 12.272748 3.145201 34 H 3.239207 5.016527 1.915229 8.159883 4.374950 35 H 5.082501 6.127467 3.320759 10.942018 6.139298 36 H 6.885770 8.919582 3.349169 7.712391 8.186265 37 H 6.903010 9.112908 4.071763 5.633645 8.106091 38 H 8.089204 10.321467 5.833796 3.489794 9.127097 39 H 6.612154 8.660334 4.888197 3.492684 7.465622 40 H 5.106374 7.190804 2.519943 5.646309 6.192317 41 H 4.190395 4.534439 4.924466 10.702251 4.578455 42 H 7.126980 6.235594 8.277838 14.915014 7.128070 43 H 6.715594 6.093711 7.445780 14.696241 6.979246 44 H 3.257743 3.958136 4.082523 10.968939 4.115929 45 H 2.515384 4.185040 2.759196 9.212355 3.745357 46 H 5.631208 6.950435 2.986329 9.629680 6.655986 47 H 6.631673 7.912930 3.468293 10.537643 7.735496 48 H 6.078902 6.931777 4.176430 11.319062 6.977635 11 12 13 14 15 11 C 0.000000 12 C 2.521871 0.000000 13 C 3.376545 1.552397 0.000000 14 C 4.787704 2.542295 1.564006 0.000000 15 C 5.880990 3.914509 2.559522 1.532902 0.000000 16 C 5.443590 2.965453 2.519292 1.503169 2.479274 17 C 7.205450 4.782386 4.812474 3.912269 4.669828 18 C 6.664826 4.379516 4.265425 3.667798 4.343456 19 C 10.366004 8.961032 8.922409 8.914774 9.256523 20 C 7.379217 5.359543 5.278035 4.930212 5.474255 21 C 8.372933 6.405176 6.524648 6.142683 6.763635 22 C 9.251393 7.484121 7.590636 7.340284 7.878861 23 C 9.248116 7.672089 7.623011 7.538119 7.927629 24 C 8.358013 6.825613 6.590687 6.593849 6.867435 25 C 7.381028 5.626841 5.335153 5.232170 5.557859 26 C 3.298516 2.514215 1.523577 2.534635 2.995328 27 C 3.715549 3.581479 2.532380 3.619860 3.661989 28 C 4.379198 4.721706 3.806811 4.767106 4.655397 29 C 4.687714 5.080768 4.350507 5.121817 5.094904 30 C 4.358257 4.392346 3.848281 4.420287 4.636211 31 C 3.667634 3.108357 2.562043 3.123455 3.614984 32 H 3.129842 4.455190 5.212030 6.625424 7.624775 33 H 1.081178 2.857384 3.579662 4.861537 5.901366 34 H 4.378973 2.657121 1.921960 2.475972 3.068857 35 H 4.904642 2.737497 2.167647 1.093602 2.154212 36 H 8.124699 5.740380 5.871772 4.948579 5.669390 37 H 8.619675 6.560802 6.817913 6.309388 7.041059 38 H 10.091679 8.347247 8.553584 8.271847 8.857521 39 H 8.604063 7.281134 6.931232 7.069762 7.210095 40 H 6.826566 5.136110 4.615982 4.607006 4.786417 41 H 4.003465 3.821817 2.723783 3.860115 3.813782 42 H 5.520010 6.128683 5.434352 6.172798 6.059311 43 H 5.007382 5.073219 4.697539 5.095315 5.349522 44 H 2.723464 1.091316 2.188169 2.813050 4.223480 45 H 3.300826 1.091453 2.176489 2.731045 4.174187 46 H 6.060778 4.218440 2.781335 2.167862 1.092443 47 H 6.834328 4.708120 3.511275 2.170683 1.092973 48 H 5.862048 4.237243 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735481 6.607680 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719643 3.026247 2.501490 3.716135 1.402242 22 C 5.975443 4.403589 3.772378 2.451178 2.423296 23 C 6.322856 5.203690 4.267625 1.428958 2.798838 24 C 5.540658 4.941972 3.762319 2.451604 2.423591 25 C 4.157491 3.762153 2.485095 3.717191 1.401621 26 C 3.860761 6.240897 5.750920 10.286366 6.758527 27 C 4.869058 7.231765 6.548129 10.520073 7.364670 28 C 6.123422 8.524276 7.900751 11.855023 8.744372 29 C 6.573608 8.983660 8.547366 12.904736 9.541988 30 C 5.868580 8.213059 7.959339 12.724445 9.089802 31 C 4.527045 6.851254 6.606908 11.483767 7.761479 32 H 6.758535 7.930713 7.043825 8.882612 7.136769 33 H 5.722537 7.619951 7.213238 11.281440 8.075561 34 H 2.430956 4.179085 3.163856 7.097585 3.775255 35 H 2.118737 4.261009 4.330078 9.797716 5.699552 36 H 3.489918 1.080586 2.214890 6.603705 2.938923 37 H 4.826183 2.738212 2.728270 4.581822 2.162382 38 H 6.863467 5.067061 4.646696 2.673227 3.406842 39 H 6.182878 5.881432 4.632026 2.674418 3.407154 40 H 3.778456 4.032852 2.685236 4.591848 2.151397 41 H 4.886263 7.128789 6.269242 9.755603 6.899048 42 H 7.638088 10.050612 9.624049 13.922553 10.612540 43 H 6.513909 8.773872 8.661446 13.618665 9.866636 44 H 3.379835 5.135985 5.003889 9.876003 6.124073 45 H 2.551909 3.918826 3.530723 8.121780 4.475397 46 H 2.763979 4.793459 4.183916 8.566035 5.079268 47 H 2.689684 4.480812 4.392786 9.428150 5.578144 48 H 3.434282 5.703988 5.399763 10.234437 6.521948 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788973 2.426822 1.400863 0.000000 25 C 2.414528 2.788912 2.410298 1.385655 0.000000 26 C 8.032238 9.073189 9.026370 7.917282 6.706595 27 C 8.697546 9.605094 9.358698 8.136157 7.051343 28 C 10.080340 10.988206 10.717693 9.473469 8.413035 29 C 10.841515 11.849034 11.704910 10.515451 9.373700 30 C 10.323869 11.431261 11.449936 10.355121 9.124474 31 C 8.970070 10.101216 10.181091 9.138497 7.876147 32 H 7.917222 8.365082 8.089132 7.319566 6.812218 33 H 9.096704 10.059786 10.113542 9.206254 8.149385 34 H 5.106734 6.000204 5.844640 4.726428 3.533602 35 H 6.800750 8.070074 8.397957 7.541056 6.166349 36 H 2.928523 4.248986 5.272019 5.286243 4.290055 37 H 1.085087 2.132822 3.388622 3.873832 3.402870 38 H 2.146999 1.084637 2.158354 3.409019 3.873519 39 H 3.873717 3.409325 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394010 2.142933 1.084233 41 H 8.249596 9.042495 8.664813 7.390235 6.406731 42 H 11.918928 12.915456 12.742529 11.532552 10.412710 43 H 11.054203 12.213803 12.315568 11.266722 10.003459 44 H 7.090836 8.248134 8.557969 7.779338 6.543247 45 H 5.418939 6.518595 6.814160 6.092906 4.902420 46 H 6.434523 7.421079 7.300052 6.144430 4.914839 47 H 6.773559 7.929207 8.084590 7.121566 5.810527 48 H 7.826558 8.928640 8.928147 7.816267 6.534865 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395957 2.380279 2.723385 2.395500 1.384939 32 H 5.626305 5.611793 6.434413 7.199629 7.211702 33 H 3.139109 3.651151 4.059771 4.058460 3.593013 34 H 3.193686 3.609097 4.993778 5.875527 5.632160 35 H 2.761126 4.038796 4.995883 5.052049 4.099009 36 H 7.294956 8.307920 9.595262 10.023947 9.208579 37 H 8.336511 9.142929 10.512569 11.159983 10.517918 38 H 10.052514 10.629913 12.015171 12.846563 12.382694 39 H 8.139622 8.173594 9.456809 10.591391 10.573003 40 H 5.885315 6.113594 7.452957 8.462809 8.305607 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411440 3.870182 3.380227 2.164331 1.084429 44 H 2.738363 3.986809 4.924687 4.980571 4.046576 45 H 3.459716 4.486823 5.711445 6.134234 5.429873 46 H 3.321296 3.651952 4.734087 5.439965 5.222893 47 H 4.004649 4.723700 5.636635 5.958202 5.404407 48 H 2.663042 3.187352 3.924805 4.234179 3.847357 31 32 33 34 35 31 C 0.000000 32 H 6.474729 0.000000 33 H 3.096644 4.161173 0.000000 34 H 4.431781 5.006267 4.955069 0.000000 35 H 2.827928 7.117711 4.774107 3.479571 0.000000 36 H 7.848874 8.734543 8.544502 5.221369 5.204330 37 H 9.140918 8.379607 9.278402 5.636643 6.814498 38 H 11.036697 9.124238 10.903808 7.024760 8.939318 39 H 9.433612 7.367343 9.477151 5.013464 8.079085 40 H 7.116512 6.442558 7.556019 2.745193 5.623872 41 H 3.368759 5.269154 4.209933 3.169422 4.519594 42 H 3.389588 7.981349 4.825473 6.929591 6.059129 43 H 2.135596 8.002016 4.102808 6.553201 4.570973 44 H 2.802977 5.152989 2.684232 3.639715 2.561257 45 H 4.102922 4.594127 3.789908 2.552690 3.023440 46 H 4.246938 7.399137 6.235522 2.645290 3.062039 47 H 4.425976 8.583119 6.822673 3.878723 2.513590 48 H 3.064517 7.871961 5.722047 3.742019 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306251 0.000000 38 H 4.708681 2.457354 0.000000 39 H 6.300841 4.958543 4.304358 0.000000 40 H 4.762374 4.299319 4.957738 2.473262 0.000000 41 H 8.205809 8.805891 10.089061 7.325690 5.423875 42 H 11.086976 12.243163 13.918254 11.567089 9.481707 43 H 9.720075 11.164933 13.133940 11.536938 9.226450 44 H 6.026917 7.105268 9.057695 8.292750 6.097824 45 H 4.824232 5.524279 7.339392 6.662794 4.587192 46 H 5.804914 6.869987 8.446141 6.371962 4.036478 47 H 5.371509 6.958584 8.857953 7.541239 5.154862 48 H 6.700669 8.106393 9.918055 8.081841 5.697020 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953017 2.522813 0.000000 44 H 4.472759 5.980396 4.525144 0.000000 45 H 4.562840 7.193157 6.080594 1.772827 0.000000 46 H 3.490857 6.395505 6.058339 4.762404 4.401565 47 H 4.892015 6.872578 5.984582 4.908071 4.821360 48 H 3.550091 5.131432 4.545194 4.413757 4.734836 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305670 0.0724290 0.0656209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9868170153 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= 0.000027 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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2979. Iteration 1 A*A^-1 deviation from orthogonality is 3.25D-15 for 1351 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3490. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2207 1156. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 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 -0.000000031 0.000000019 -0.000000128 2 9 0.000000239 0.000000677 0.000000393 3 9 0.000000133 0.000000838 0.000000150 4 8 0.000000029 0.000000169 -0.000000080 5 7 0.000000249 -0.000000106 0.000000622 6 7 0.000000044 -0.000000073 0.000000328 7 7 0.000000614 -0.000000003 0.000000823 8 7 -0.000000131 -0.000000144 -0.000000291 9 7 -0.000000460 -0.000001485 -0.000000818 10 6 0.000000290 -0.000000278 0.000000655 11 6 0.000000188 -0.000000051 0.000000747 12 6 0.000000199 0.000000169 0.000000346 13 6 -0.000000002 0.000000372 0.000000004 14 6 -0.000000013 0.000000257 -0.000000106 15 6 -0.000000064 0.000000583 -0.000000256 16 6 -0.000000018 0.000000133 0.000000045 17 6 -0.000000195 -0.000000287 -0.000000181 18 6 -0.000000074 -0.000000204 -0.000000467 19 6 -0.000000426 -0.000001261 -0.000000720 20 6 -0.000000179 -0.000000630 -0.000000406 21 6 -0.000000189 -0.000000819 -0.000000338 22 6 -0.000000197 -0.000001137 -0.000000556 23 6 -0.000000298 -0.000001072 -0.000000611 24 6 -0.000000274 -0.000000818 -0.000000391 25 6 -0.000000297 -0.000000576 -0.000000498 26 6 0.000000115 0.000000502 0.000000214 27 6 0.000000040 0.000000580 0.000000199 28 6 0.000000125 0.000000800 0.000000269 29 6 0.000000244 0.000001002 0.000000342 30 6 0.000000206 0.000000973 0.000000464 31 6 0.000000206 0.000000707 0.000000397 32 1 0.000000285 -0.000000418 0.000000638 33 1 0.000000335 0.000000353 0.000000683 34 1 -0.000000024 -0.000000147 0.000000035 35 1 0.000000033 0.000000452 0.000000059 36 1 -0.000000194 -0.000000402 -0.000000289 37 1 -0.000000223 -0.000000840 -0.000000340 38 1 -0.000000299 -0.000001257 -0.000000546 39 1 -0.000000342 -0.000000795 -0.000000641 40 1 -0.000000214 -0.000000370 -0.000000481 41 1 0.000000033 0.000000424 0.000000030 42 1 0.000000241 0.000001191 0.000000418 43 1 0.000000291 0.000001117 0.000000520 44 1 0.000000230 0.000000247 0.000000492 45 1 0.000000179 -0.000000095 0.000000255 46 1 -0.000000169 0.000000416 -0.000000383 47 1 -0.000000167 0.000000558 -0.000000390 48 1 -0.000000067 0.000000725 -0.000000211 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001485 RMS 0.000000481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000237 RMS 0.000000059 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= 4.05D-11 DEPred=-2.21D-11 R=-1.83D+00 Trust test=-1.83D+00 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 0 0 0 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00200 0.00319 0.00335 0.00414 0.00718 Eigenvalues --- 0.00933 0.00959 0.01272 0.01413 0.01639 Eigenvalues --- 0.01804 0.01898 0.02042 0.02078 0.02078 Eigenvalues --- 0.02139 0.02147 0.02168 0.02185 0.02193 Eigenvalues --- 0.02198 0.02211 0.02219 0.02229 0.02237 Eigenvalues --- 0.02244 0.02263 0.02269 0.02296 0.02406 Eigenvalues --- 0.02442 0.02498 0.03176 0.04534 0.04738 Eigenvalues --- 0.04831 0.05028 0.05401 0.05539 0.05599 Eigenvalues --- 0.05687 0.05857 0.06273 0.06696 0.07202 Eigenvalues --- 0.07375 0.08501 0.08614 0.09758 0.12675 Eigenvalues --- 0.15051 0.15330 0.15703 0.15877 0.15953 Eigenvalues --- 0.15985 0.16001 0.16001 0.16006 0.16008 Eigenvalues --- 0.16019 0.16047 0.16138 0.16791 0.18000 Eigenvalues --- 0.19017 0.19338 0.20579 0.21648 0.22102 Eigenvalues --- 0.22237 0.22893 0.23114 0.23414 0.23862 Eigenvalues --- 0.24233 0.24508 0.24731 0.24926 0.24990 Eigenvalues --- 0.25029 0.25185 0.25746 0.25872 0.26629 Eigenvalues --- 0.27438 0.27922 0.29494 0.29881 0.30675 Eigenvalues --- 0.32330 0.33442 0.34456 0.34488 0.34560 Eigenvalues --- 0.34617 0.34690 0.34804 0.34940 0.35336 Eigenvalues --- 0.35419 0.35458 0.35468 0.35494 0.35498 Eigenvalues --- 0.35660 0.35858 0.35976 0.36537 0.36877 Eigenvalues --- 0.39742 0.40581 0.41216 0.41871 0.42414 Eigenvalues --- 0.42971 0.43960 0.45501 0.45809 0.46720 Eigenvalues --- 0.46905 0.46953 0.47306 0.47623 0.47678 Eigenvalues --- 0.48073 0.48224 0.49278 0.51280 0.52227 Eigenvalues --- 0.52768 0.54148 0.54289 0.56502 0.59536 Eigenvalues --- 0.63461 0.68145 1.26507 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-6.66187570D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00156769D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003320 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 -0.00000 0.00000 -0.00000 -0.00000 3.27903 R2 3.23777 -0.00000 0.00000 -0.00000 -0.00000 3.23777 R3 2.55707 -0.00000 0.00000 -0.00000 -0.00000 2.55707 R4 2.53667 0.00000 0.00000 0.00000 0.00000 2.53667 R5 2.64916 0.00000 0.00000 0.00000 0.00000 2.64916 R6 1.84578 0.00000 0.00000 -0.00000 -0.00000 1.84578 R7 2.54818 -0.00000 0.00000 -0.00000 -0.00000 2.54818 R8 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R9 2.72919 -0.00000 0.00000 0.00000 0.00000 2.72919 R10 2.49586 -0.00000 0.00000 0.00000 0.00000 2.49586 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49618 0.00000 0.00000 0.00000 0.00000 2.49618 R13 2.46433 -0.00000 0.00000 0.00000 0.00000 2.46433 R14 2.60306 -0.00000 0.00000 -0.00000 -0.00000 2.60306 R15 2.19649 -0.00000 0.00000 0.00000 0.00000 2.19649 R16 2.04433 0.00000 0.00000 0.00000 0.00000 2.04433 R17 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R18 2.93360 0.00000 0.00000 0.00000 0.00000 2.93361 R19 2.06229 0.00000 0.00000 -0.00000 -0.00000 2.06229 R20 2.06255 -0.00000 0.00000 -0.00000 -0.00000 2.06255 R21 2.95554 -0.00000 0.00000 -0.00000 -0.00000 2.95554 R22 2.87914 -0.00000 0.00000 -0.00000 -0.00000 2.87914 R23 2.89676 -0.00000 0.00000 0.00000 0.00000 2.89676 R24 2.84058 -0.00000 0.00000 0.00000 0.00000 2.84058 R25 2.06661 0.00000 0.00000 0.00000 0.00000 2.06661 R26 2.06442 -0.00000 0.00000 0.00000 0.00000 2.06442 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06500 -0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59094 0.00000 0.00000 0.00000 0.00000 2.59095 R30 2.04201 0.00000 0.00000 -0.00000 -0.00000 2.04201 R31 2.77577 0.00000 0.00000 0.00000 0.00000 2.77577 R32 2.70034 -0.00000 0.00000 -0.00000 -0.00000 2.70034 R33 2.64985 0.00000 0.00000 0.00000 0.00000 2.64985 R34 2.64868 -0.00000 0.00000 -0.00000 -0.00000 2.64868 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05052 0.00000 0.00000 -0.00000 -0.00000 2.05052 R37 2.64918 -0.00000 0.00000 0.00000 0.00000 2.64918 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64725 -0.00000 0.00000 -0.00000 -0.00000 2.64725 R40 2.61851 0.00000 0.00000 0.00000 0.00000 2.61851 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 2.63625 -0.00000 0.00000 -0.00000 -0.00000 2.63625 R44 2.63798 -0.00000 0.00000 -0.00000 -0.00000 2.63798 R45 2.61936 -0.00000 0.00000 -0.00000 -0.00000 2.61936 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61876 0.00000 0.00000 0.00000 0.00000 2.61876 R48 2.62818 0.00000 0.00000 0.00000 0.00000 2.62818 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61715 0.00000 0.00000 0.00000 0.00000 2.61715 R51 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56465 -0.00000 0.00000 0.00000 0.00000 1.56465 A2 1.85758 0.00000 0.00000 0.00000 0.00000 1.85758 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.11036 -0.00000 0.00000 -0.00000 -0.00000 2.11036 A5 2.25826 0.00000 0.00000 0.00000 0.00000 2.25826 A6 1.78747 0.00000 0.00000 0.00000 0.00000 1.78747 A7 1.78454 -0.00000 0.00000 0.00000 0.00000 1.78454 A8 1.96018 -0.00000 0.00000 0.00000 0.00000 1.96018 A9 2.01053 -0.00000 0.00000 -0.00000 -0.00000 2.01053 A10 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A11 2.15121 -0.00000 0.00000 0.00000 0.00000 2.15121 A12 1.92827 0.00000 0.00000 -0.00000 -0.00000 1.92827 A13 2.14580 0.00000 0.00000 0.00000 0.00000 2.14580 A14 2.20906 -0.00000 0.00000 -0.00000 -0.00000 2.20906 A15 1.96613 -0.00000 0.00000 -0.00000 -0.00000 1.96613 A16 1.90001 0.00000 0.00000 0.00000 0.00000 1.90001 A17 1.85811 -0.00000 0.00000 -0.00000 -0.00000 1.85811 A18 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A19 1.91261 0.00000 0.00000 -0.00000 -0.00000 1.91261 A20 1.89580 -0.00000 0.00000 0.00000 0.00000 1.89580 A21 1.91772 -0.00000 0.00000 -0.00000 -0.00000 1.91772 A22 1.92664 -0.00000 0.00000 0.00000 0.00000 1.92664 A23 1.87161 0.00000 0.00000 -0.00000 -0.00000 1.87161 A24 1.90814 0.00000 0.00000 0.00000 0.00000 1.90814 A25 1.91361 -0.00000 0.00000 0.00000 0.00000 1.91361 A26 1.92589 -0.00000 0.00000 -0.00000 -0.00000 1.92589 A27 1.94557 -0.00000 0.00000 -0.00000 -0.00000 1.94557 A28 1.92735 0.00000 0.00000 0.00000 0.00000 1.92735 A29 1.88481 0.00000 0.00000 0.00000 0.00000 1.88481 A30 1.91094 -0.00000 0.00000 -0.00000 -0.00000 1.91094 A31 1.90346 0.00000 0.00000 -0.00000 -0.00000 1.90346 A32 1.89059 -0.00000 0.00000 -0.00000 -0.00000 1.89059 A33 1.92333 0.00000 0.00000 0.00000 0.00000 1.92333 A34 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A35 1.93064 -0.00000 0.00000 0.00000 0.00000 1.93064 A36 1.89681 0.00000 0.00000 -0.00000 -0.00000 1.89681 A37 1.89567 0.00000 0.00000 0.00000 0.00000 1.89567 A38 1.88984 0.00000 0.00000 -0.00000 -0.00000 1.88984 A39 1.98237 0.00000 0.00000 0.00000 0.00000 1.98237 A40 2.14282 0.00000 0.00000 -0.00000 -0.00000 2.14282 A41 2.15772 -0.00000 0.00000 0.00000 0.00000 2.15772 A42 1.92753 -0.00000 0.00000 -0.00000 -0.00000 1.92753 A43 2.10675 0.00000 0.00000 -0.00000 -0.00000 2.10674 A44 2.24865 0.00000 0.00000 0.00000 0.00000 2.24865 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08828 -0.00000 0.00000 0.00000 0.00000 2.08828 A47 2.20485 0.00000 0.00000 -0.00000 -0.00000 2.20485 A48 2.11523 0.00000 0.00000 0.00000 0.00000 2.11523 A49 2.09293 -0.00000 0.00000 0.00000 0.00000 2.09293 A50 2.07503 -0.00000 0.00000 -0.00000 -0.00000 2.07503 A51 2.10856 -0.00000 0.00000 0.00000 0.00000 2.10856 A52 2.09844 0.00000 0.00000 0.00000 0.00000 2.09844 A53 2.07604 0.00000 0.00000 -0.00000 -0.00000 2.07604 A54 2.09029 0.00000 0.00000 0.00000 0.00000 2.09029 A55 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A56 2.09297 -0.00000 0.00000 -0.00000 -0.00000 2.09297 A57 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09377 A58 2.09562 -0.00000 0.00000 0.00000 0.00000 2.09562 A59 2.09378 0.00000 0.00000 -0.00000 -0.00000 2.09378 A60 2.09023 0.00000 0.00000 0.00000 0.00000 2.09023 A61 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A62 2.09994 -0.00000 0.00000 -0.00000 -0.00000 2.09994 A63 2.10844 -0.00000 0.00000 0.00000 0.00000 2.10844 A64 2.08255 0.00000 0.00000 0.00000 0.00000 2.08255 A65 2.09216 0.00000 0.00000 -0.00000 -0.00000 2.09216 A66 2.09985 -0.00000 0.00000 0.00000 0.00000 2.09985 A67 2.14042 -0.00000 0.00000 -0.00000 -0.00000 2.14042 A68 2.04281 0.00000 0.00000 0.00000 0.00000 2.04281 A69 2.09460 0.00000 0.00000 0.00000 0.00000 2.09460 A70 2.08652 0.00000 0.00000 0.00000 0.00000 2.08652 A71 2.10207 -0.00000 0.00000 -0.00000 -0.00000 2.10207 A72 2.07032 0.00000 0.00000 -0.00000 -0.00000 2.07032 A73 2.07626 -0.00000 0.00000 0.00000 0.00000 2.07626 A74 2.13661 -0.00000 0.00000 -0.00000 -0.00000 2.13661 A75 2.06268 -0.00000 0.00000 0.00000 0.00000 2.06268 A76 2.10028 0.00000 0.00000 0.00000 0.00000 2.10028 A77 2.12022 0.00000 0.00000 -0.00000 -0.00000 2.12022 A78 2.08244 -0.00000 0.00000 -0.00000 -0.00000 2.08244 A79 2.11981 -0.00000 0.00000 -0.00000 -0.00000 2.11981 A80 2.08094 0.00000 0.00000 0.00000 0.00000 2.08094 A81 2.08299 -0.00000 0.00000 -0.00000 -0.00000 2.08299 A82 2.05295 0.00000 0.00000 0.00000 0.00000 2.05295 A83 2.14724 0.00000 0.00000 -0.00000 -0.00000 2.14724 A84 3.14101 0.00000 0.00000 -0.00000 -0.00000 3.14101 A85 3.14243 0.00000 0.00000 0.00000 0.00000 3.14243 D1 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D2 3.11764 -0.00000 0.00000 -0.00001 -0.00001 3.11764 D3 0.00680 0.00000 0.00000 0.00000 0.00000 0.00680 D4 -3.11240 0.00000 0.00000 -0.00000 -0.00000 -3.11241 D5 1.26821 0.00000 0.00000 0.00000 0.00000 1.26822 D6 -0.83759 -0.00000 0.00000 0.00000 0.00000 -0.83759 D7 -2.93622 0.00000 0.00000 0.00000 0.00000 -2.93621 D8 0.00279 -0.00000 0.00000 0.00000 0.00000 0.00279 D9 3.11014 -0.00000 0.00000 -0.00000 -0.00000 3.11014 D10 -0.00386 0.00000 0.00000 -0.00000 -0.00000 -0.00386 D11 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0.00106 -0.00000 0.00000 0.00000 0.00000 0.00106 D121 3.13842 0.00000 0.00000 0.00000 0.00000 3.13842 D122 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D123 -0.00389 0.00000 0.00000 0.00000 0.00000 -0.00389 D124 3.14058 -0.00000 0.00000 -0.00000 -0.00000 3.14058 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=-2.409321D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963930 7.975234 6.692537 2 9 0 -2.001262 10.812197 2.800647 3 9 0 2.380786 9.369806 -0.041612 4 8 0 1.081694 8.427958 4.472778 5 7 0 1.113063 11.199951 5.092889 6 7 0 2.115471 10.928006 5.952836 7 7 0 2.702501 12.609286 4.559577 8 7 0 -0.488441 7.381190 6.490048 9 7 0 3.763522 4.213867 11.973991 10 6 0 3.041953 11.797872 5.593186 11 6 0 1.480437 12.199208 4.271078 12 6 0 -0.110829 10.433502 5.113687 13 6 0 -0.055748 9.193712 4.181044 14 6 0 -1.351872 8.340596 4.376922 15 6 0 -1.362352 7.116078 3.454841 16 6 0 -1.474214 7.892843 5.806631 17 6 0 -2.183561 7.277736 8.049043 18 6 0 -0.863940 7.032998 7.768804 19 6 0 2.979741 4.694533 11.262892 20 6 0 0.123598 6.439556 8.679948 21 6 0 -0.114775 6.363647 10.059694 22 6 0 0.815691 5.790158 10.909669 23 6 0 2.015254 5.284744 10.389202 24 6 0 2.268880 5.362439 9.013683 25 6 0 1.328766 5.935269 8.172202 26 6 0 0.065413 9.648017 2.731832 27 6 0 1.181924 9.294127 1.974003 28 6 0 1.294463 9.726219 0.661786 29 6 0 0.328215 10.510799 0.052514 30 6 0 -0.790364 10.871020 0.796337 31 6 0 -0.900857 10.438657 2.107409 32 1 0 3.995472 11.851801 6.101329 33 1 0 0.834207 12.593220 3.499010 34 1 0 0.907116 7.988422 5.327387 35 1 0 -2.211778 8.973384 4.140055 36 1 0 -2.733604 7.070139 8.955697 37 1 0 -1.028480 6.771447 10.479520 38 1 0 0.624277 5.738267 11.976020 39 1 0 3.197562 4.971632 8.611800 40 1 0 1.519910 5.989503 7.106330 41 1 0 1.956950 8.682328 2.418509 42 1 0 0.450731 10.829923 -0.976327 43 1 0 -1.578966 11.482783 0.372260 44 1 0 -0.940221 11.085501 4.834442 45 1 0 -0.254946 10.108843 6.145721 46 1 0 -0.479323 6.499206 3.636943 47 1 0 -2.254903 6.511471 3.634827 48 1 0 -1.362592 7.423915 2.406346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911406 0.000000 3 F 8.709741 5.418604 0.000000 4 O 4.636741 4.240900 4.791078 0.000000 5 N 5.438708 3.886354 5.596397 2.840681 0.000000 6 N 5.921683 5.186251 6.199338 3.083748 1.348438 7 N 7.624460 5.333736 5.636370 4.485315 2.190196 8 N 2.553808 5.260430 7.406054 2.762323 4.370332 9 N 9.343459 12.685462 13.148018 9.012157 10.157749 10 C 7.203593 5.848405 6.171191 4.056383 2.080486 11 C 6.592255 4.025940 5.235975 3.797632 1.344936 12 C 4.083630 3.011196 5.823804 2.419727 1.444226 13 C 4.031106 2.882710 4.878374 1.401878 2.494509 14 C 2.845047 3.002527 5.874985 2.437019 3.842450 15 C 3.712934 3.807555 5.596030 2.954757 5.048653 16 C 1.735187 4.223311 7.158518 2.932265 4.259154 17 C 1.713355 6.330191 9.522012 4.977406 5.915264 18 C 2.540889 6.344954 8.774481 4.073720 5.332219 19 C 8.184031 11.569174 12.247805 7.977888 9.158268 20 C 3.980067 7.628972 9.473483 4.750997 6.042135 21 C 4.696024 8.720218 10.830568 6.075076 7.040353 22 C 6.069949 9.945468 11.627293 6.961488 7.949164 23 C 6.759906 10.211332 11.208176 6.764274 7.990904 24 C 6.292592 9.302462 9.903024 5.605947 7.126365 25 C 4.977761 7.982927 8.964905 4.467693 6.102915 26 C 5.259497 2.373014 3.623582 2.356324 3.013413 27 C 6.418112 3.622230 2.346423 2.646539 3.655730 28 C 7.587478 4.076257 1.342347 4.031676 4.673272 29 C 7.833085 3.615181 2.350270 4.944157 5.147456 30 C 6.919187 2.342432 3.607214 4.794723 4.710795 31 C 5.598940 1.353145 4.065700 3.683529 3.680834 32 H 7.988152 6.923590 6.819328 4.781734 3.122521 33 H 6.778662 3.420473 5.031730 4.284726 2.135278 34 H 4.104730 4.776692 5.736382 0.976743 3.226658 35 H 2.842042 2.284637 6.223756 3.354870 4.113400 36 H 2.448293 7.240440 10.601746 6.041253 6.839114 37 H 4.419989 8.731499 11.360845 6.578588 7.294768 38 H 6.767159 10.808594 12.676627 7.983879 8.800363 39 H 7.118228 9.742150 9.741284 5.792633 7.451163 40 H 4.921298 7.361789 7.953655 3.615756 5.600735 41 H 6.556093 4.511077 2.589297 2.247398 3.768671 42 H 8.866828 4.503122 2.594368 5.988346 6.116452 43 H 7.359819 2.554423 4.507282 5.764140 5.441631 44 H 4.149902 2.310157 6.143988 3.358791 2.072647 45 H 3.491402 3.838469 6.765822 2.722264 2.042161 46 H 4.205780 4.649472 5.472873 2.618297 5.172280 47 H 3.463367 4.388215 6.570836 3.938015 5.954072 48 H 4.608652 3.470422 4.877691 3.354516 5.254030 6 7 8 9 10 6 N 0.000000 7 N 2.261078 0.000000 8 N 4.432703 6.421978 0.000000 9 N 9.167881 11.250882 7.627893 0.000000 10 C 1.320751 1.357191 5.724955 9.937427 0.000000 11 C 2.201712 1.320922 5.658057 11.327534 2.085035 12 C 2.430045 3.599430 3.369506 10.037840 3.468639 13 C 3.295636 4.406514 2.967146 10.005783 4.286204 14 C 4.604417 5.890078 2.476141 10.045526 5.721691 15 C 5.732890 6.922341 3.169620 10.357284 6.774187 16 C 4.703129 6.422221 1.304069 8.888479 5.974158 17 C 6.016663 8.029657 2.305341 7.756307 7.332725 18 C 5.229313 7.356196 1.377481 6.858899 6.534013 19 C 8.234065 10.375673 6.482781 1.162331 9.088831 20 C 5.617017 7.854538 2.461083 5.390125 6.837868 21 C 6.532507 8.786144 3.730602 4.829831 7.710085 22 C 7.256521 9.507061 4.874955 3.508159 8.325494 23 C 7.178982 9.386465 5.085958 2.591288 8.153324 24 C 6.353570 8.517269 4.248165 3.509501 7.328863 25 C 5.520137 7.712373 2.867502 4.831652 6.629965 26 C 4.026906 4.366234 4.423736 11.341230 4.654999 27 C 4.401384 4.470752 5.181130 11.509711 4.777754 28 C 5.487582 5.048507 6.530432 12.823738 5.627093 29 C 6.179171 5.509492 7.204389 13.913098 6.302379 30 C 5.919173 5.420669 6.684939 13.783886 6.209305 31 C 4.911721 4.869183 5.359638 12.563992 5.435426 32 H 2.099964 2.150013 6.343731 9.637426 1.081812 33 H 3.230454 2.148390 6.153126 12.272723 3.145201 34 H 3.239206 5.016504 1.915226 8.159881 4.374938 35 H 5.082500 6.127472 3.320759 10.942018 6.139300 36 H 6.885771 8.919599 3.349170 7.712395 8.186268 37 H 6.903063 9.112975 4.071771 5.633644 8.106148 38 H 8.089240 10.321509 5.833800 3.489793 9.127132 39 H 6.612065 8.660217 4.888192 3.492685 7.465507 40 H 5.106275 7.190687 2.519935 5.646309 6.192201 41 H 4.190425 4.534426 4.924462 10.702246 4.578474 42 H 7.127010 6.235610 8.277835 14.915010 7.128103 43 H 6.715613 6.093734 7.445780 14.696240 6.979272 44 H 3.257739 3.958142 4.082531 10.968943 4.115929 45 H 2.515375 4.185040 2.759197 9.212359 3.745351 46 H 5.631215 6.950420 2.986334 9.629687 6.655985 47 H 6.631674 7.912923 3.468298 10.537650 7.735494 48 H 6.078912 6.931771 4.176433 11.319068 6.977640 11 12 13 14 15 11 C 0.000000 12 C 2.521872 0.000000 13 C 3.376534 1.552397 0.000000 14 C 4.787700 2.542295 1.564005 0.000000 15 C 5.880979 3.914509 2.559521 1.532902 0.000000 16 C 5.443590 2.965458 2.519293 1.503169 2.479273 17 C 7.205470 4.782405 4.812480 3.912269 4.669819 18 C 6.664827 4.379526 4.265428 3.667799 4.343454 19 C 10.365979 8.961033 8.922408 8.914775 9.256528 20 C 7.379211 5.359551 5.278038 4.930212 5.474256 21 C 8.372966 6.405211 6.524667 6.142689 6.763630 22 C 9.251416 7.484149 7.590651 7.340288 7.878858 23 C 9.248096 7.672092 7.623011 7.538121 7.927633 24 C 8.357952 6.825589 6.590671 6.593846 6.867447 25 C 7.380969 5.626815 5.335135 5.232166 5.557870 26 C 3.298507 2.514215 1.523577 2.534634 2.995324 27 C 3.715530 3.581480 2.532380 3.619857 3.661983 28 C 4.379184 4.721707 3.806811 4.767104 4.655390 29 C 4.687710 5.080768 4.350507 5.121815 5.094897 30 C 4.358262 4.392345 3.848280 4.420286 4.636205 31 C 3.667638 3.108356 2.562042 3.123455 3.614980 32 H 3.129842 4.455190 5.212035 6.625423 7.624778 33 H 1.081178 2.857386 3.579643 4.861531 5.901348 34 H 4.378950 2.657122 1.921961 2.475972 3.068860 35 H 4.904647 2.737497 2.167646 1.093602 2.154212 36 H 8.124725 5.740401 5.871779 4.948578 5.669380 37 H 8.619746 6.560861 6.817946 6.309399 7.041049 38 H 10.091725 8.347289 8.553607 8.271854 8.857514 39 H 8.603967 7.281091 6.931204 7.069756 7.210111 40 H 6.826467 5.136055 4.615945 4.606998 4.786437 41 H 4.003439 3.821819 2.723783 3.860112 3.813776 42 H 5.520008 6.128683 5.434352 6.172796 6.059304 43 H 5.007394 5.073218 4.697539 5.095314 5.349517 44 H 2.723473 1.091316 2.188170 2.813057 4.223484 45 H 3.300829 1.091452 2.176488 2.731042 4.174186 46 H 6.060761 4.218441 2.781335 2.167862 1.092443 47 H 6.834320 4.708121 3.511274 2.170683 1.092973 48 H 5.862036 4.237242 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735482 6.607681 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719646 3.026244 2.501491 3.716134 1.402242 22 C 5.975445 4.403587 3.772379 2.451178 2.423296 23 C 6.322857 5.203691 4.267626 1.428957 2.798839 24 C 5.540657 4.941975 3.762320 2.451604 2.423591 25 C 4.157489 3.762157 2.485095 3.717191 1.401621 26 C 3.860761 6.240901 5.750922 10.286364 6.758527 27 C 4.869056 7.231766 6.548128 10.520070 7.364668 28 C 6.123420 8.524276 7.900750 11.855019 8.744370 29 C 6.573607 8.983663 8.547366 12.904732 9.541987 30 C 5.868580 8.213064 7.959341 12.724443 9.089803 31 C 4.527047 6.851260 6.606911 11.483765 7.761481 32 H 6.758525 7.930706 7.043806 8.882562 7.136741 33 H 5.722540 7.619980 7.213245 11.281419 8.075560 34 H 2.430955 4.179087 3.163857 7.097583 3.775255 35 H 2.118737 4.261010 4.330079 9.797716 5.699552 36 H 3.489918 1.080586 2.214891 6.603708 2.938925 37 H 4.826189 2.738204 2.728272 4.581821 2.162382 38 H 6.863470 5.067057 4.646696 2.673227 3.406842 39 H 6.182874 5.881437 4.632027 2.674419 3.407154 40 H 3.778452 4.032859 2.685236 4.591847 2.151397 41 H 4.886260 7.128788 6.269239 9.755599 6.899045 42 H 7.638087 10.050613 9.624048 13.922549 10.612539 43 H 6.513910 8.773878 8.661449 13.618663 9.866638 44 H 3.379848 5.136014 5.003907 9.876008 6.124087 45 H 2.551912 3.918846 3.530736 8.121785 4.475408 46 H 2.763978 4.793450 4.183914 8.566041 5.079269 47 H 2.689683 4.480798 4.392782 9.428156 5.578144 48 H 3.434282 5.703980 5.399762 10.234442 6.521949 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426822 1.400862 0.000000 25 C 2.414528 2.788912 2.410298 1.385655 0.000000 26 C 8.032254 9.073202 9.026369 7.917266 6.706577 27 C 8.697560 9.605105 9.358694 8.136138 7.051323 28 C 10.080353 10.988216 10.717689 9.473450 8.413015 29 C 10.841530 11.849046 11.704908 10.515434 9.373682 30 C 10.323885 11.431275 11.449935 10.355105 9.124458 31 C 8.970088 10.101231 10.181091 9.138482 7.876131 32 H 7.917235 8.365084 8.089088 7.319477 6.812134 33 H 9.096742 10.059814 10.113527 9.206199 8.149332 34 H 5.106749 6.000216 5.844639 4.726411 3.533581 35 H 6.800755 8.070078 8.397958 7.541052 6.166344 36 H 2.928516 4.248983 5.272022 5.286251 4.290064 37 H 1.085087 2.132821 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158354 3.409018 3.873519 39 H 3.873716 3.409325 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394009 2.142933 1.084233 41 H 8.249608 9.042505 8.664809 7.390215 6.406709 42 H 11.918942 12.915468 12.742526 11.532534 10.412692 43 H 11.054220 12.213817 12.315568 11.266708 10.003444 44 H 7.090877 8.248168 8.557977 7.779321 6.543228 45 H 5.418978 6.518627 6.814166 6.092886 4.902396 46 H 6.434516 7.421075 7.300057 6.144444 4.914853 47 H 6.773545 7.929197 8.084595 7.121585 5.810547 48 H 7.826555 8.928638 8.928151 7.816277 6.534874 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395956 2.380279 2.723385 2.395500 1.384939 32 H 5.626325 5.611824 6.434453 7.199669 7.211733 33 H 3.139080 3.651105 4.059725 4.058429 3.592999 34 H 3.193685 3.609096 4.993777 5.875526 5.632160 35 H 2.761127 4.038796 4.995883 5.052050 4.099011 36 H 7.294960 8.307920 9.595262 10.023949 9.208585 37 H 8.336542 9.142955 10.512595 11.160011 10.517948 38 H 10.052536 10.629932 12.015191 12.846584 12.382717 39 H 8.139592 8.173562 9.456776 10.591360 10.572975 40 H 5.885279 6.113555 7.452920 8.462776 8.305575 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411440 3.870182 3.380227 2.164331 1.084429 44 H 2.738362 3.986807 4.924684 4.980567 4.046572 45 H 3.459715 4.486825 5.711446 6.134234 5.429870 46 H 3.321291 3.651944 4.734078 5.439957 5.222887 47 H 4.004645 4.723694 5.636628 5.958195 5.404402 48 H 2.663037 3.187346 3.924797 4.234171 3.847350 31 32 33 34 35 31 C 0.000000 32 H 6.474752 0.000000 33 H 3.096634 4.161173 0.000000 34 H 4.431781 5.006258 4.955042 0.000000 35 H 2.827930 7.117712 4.774116 3.479570 0.000000 36 H 7.848881 8.734539 8.544538 5.221372 5.204330 37 H 9.140950 8.379656 9.278479 5.636669 6.814509 38 H 11.036720 9.124267 10.903860 7.024779 8.939325 39 H 9.433584 7.367214 9.477060 5.013436 8.079077 40 H 7.116481 6.442434 7.555926 2.745147 5.623862 41 H 3.368759 5.269184 4.209882 3.169421 4.519594 42 H 3.389588 7.981393 4.825444 6.929591 6.059130 43 H 2.135596 8.002047 4.102809 6.553201 4.570975 44 H 2.802974 5.152987 2.684248 3.639718 2.561264 45 H 4.102919 4.594119 3.789916 2.552693 3.023434 46 H 4.246934 7.399139 6.235495 2.645294 3.062039 47 H 4.425973 8.583119 6.822662 3.878725 2.513589 48 H 3.064512 7.871971 5.722023 3.742022 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306231 0.000000 38 H 4.708673 2.457352 0.000000 39 H 6.300852 4.958543 4.304358 0.000000 40 H 4.762386 4.299319 4.957738 2.473261 0.000000 41 H 8.205807 8.805916 10.089080 7.325656 5.423833 42 H 11.086977 12.243191 13.918275 11.567058 9.481674 43 H 9.720082 11.164964 13.133963 11.536911 9.226421 44 H 6.026948 7.105334 9.057743 8.292713 6.097780 45 H 4.824255 5.524345 7.339439 6.662755 4.587139 46 H 5.804903 6.869975 8.446133 6.371983 4.036505 47 H 5.371492 6.958558 8.857936 7.541269 5.154900 48 H 6.700660 8.106386 9.918051 8.081854 5.697035 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953017 2.522812 0.000000 44 H 4.472759 5.980393 4.525140 0.000000 45 H 4.562843 7.193157 6.080591 1.772827 0.000000 46 H 3.490849 6.395496 6.058334 4.762409 4.401567 47 H 4.892008 6.872570 5.984577 4.908077 4.821358 48 H 3.550086 5.131423 4.545187 4.413758 4.734833 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305668 0.0724292 0.0656209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9870219946 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= -0.000027 -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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3282. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 3009 2537. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2041. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3112 1481. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 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 -0.000000081 0.000000048 -0.000000026 2 9 0.000000211 0.000000699 0.000000381 3 9 0.000000086 0.000000874 0.000000172 4 8 0.000000028 0.000000153 -0.000000285 5 7 0.000000186 0.000000070 0.000000389 6 7 0.000000305 -0.000000220 0.000000748 7 7 0.000000072 0.000000008 0.000000644 8 7 -0.000000198 -0.000000015 -0.000000264 9 7 -0.000000453 -0.000001488 -0.000000808 10 6 0.000000272 -0.000000489 0.000000558 11 6 0.000000386 0.000000233 0.000000749 12 6 0.000000345 -0.000000010 0.000000265 13 6 0.000000201 0.000000399 0.000000212 14 6 0.000000056 0.000000213 -0.000000027 15 6 -0.000000156 0.000000483 -0.000000235 16 6 -0.000000093 0.000000001 -0.000000207 17 6 -0.000000065 -0.000000161 -0.000000404 18 6 -0.000000160 -0.000000520 -0.000000000 19 6 -0.000000281 -0.000001368 -0.000000623 20 6 -0.000000207 -0.000000512 -0.000000432 21 6 -0.000000233 -0.000000819 -0.000000548 22 6 -0.000000228 -0.000001030 -0.000000541 23 6 -0.000000390 -0.000001030 -0.000000530 24 6 -0.000000424 -0.000000784 -0.000000721 25 6 -0.000000197 -0.000000605 -0.000000402 26 6 0.000000195 0.000000516 0.000000161 27 6 0.000000148 0.000000537 0.000000136 28 6 0.000000099 0.000000812 0.000000198 29 6 0.000000274 0.000001018 0.000000358 30 6 0.000000232 0.000000952 0.000000475 31 6 0.000000060 0.000000801 0.000000226 32 1 0.000000302 -0.000000421 0.000000661 33 1 0.000000409 0.000000322 0.000000834 34 1 -0.000000128 -0.000000080 0.000000150 35 1 0.000000077 0.000000522 0.000000069 36 1 -0.000000124 -0.000000413 -0.000000262 37 1 -0.000000188 -0.000000799 -0.000000320 38 1 -0.000000280 -0.000001237 -0.000000502 39 1 -0.000000318 -0.000000851 -0.000000613 40 1 -0.000000235 -0.000000443 -0.000000455 41 1 0.000000010 0.000000451 0.000000068 42 1 0.000000258 0.000001179 0.000000445 43 1 0.000000285 0.000001110 0.000000540 44 1 0.000000223 0.000000218 0.000000448 45 1 0.000000092 -0.000000022 0.000000347 46 1 -0.000000145 0.000000439 -0.000000391 47 1 -0.000000159 0.000000544 -0.000000412 48 1 -0.000000066 0.000000717 -0.000000223 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001488 RMS 0.000000485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000264 RMS 0.000000054 Search for a local minimum. Step number 39 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 39 DE= 1.32D-11 DEPred=-2.41D-11 R=-5.47D-01 Trust test=-5.47D-01 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 0 0 0 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00206 0.00300 0.00324 0.00406 0.00729 Eigenvalues --- 0.00937 0.00960 0.01282 0.01400 0.01639 Eigenvalues --- 0.01803 0.01900 0.02042 0.02078 0.02078 Eigenvalues --- 0.02139 0.02148 0.02170 0.02185 0.02192 Eigenvalues --- 0.02198 0.02210 0.02219 0.02229 0.02237 Eigenvalues --- 0.02244 0.02263 0.02269 0.02297 0.02408 Eigenvalues --- 0.02442 0.02499 0.03183 0.04539 0.04740 Eigenvalues --- 0.04854 0.05023 0.05415 0.05546 0.05602 Eigenvalues --- 0.05673 0.05884 0.06304 0.06696 0.07197 Eigenvalues --- 0.07399 0.08500 0.08629 0.09765 0.12665 Eigenvalues --- 0.15039 0.15330 0.15770 0.15885 0.15955 Eigenvalues --- 0.15984 0.16001 0.16001 0.16006 0.16007 Eigenvalues --- 0.16019 0.16046 0.16137 0.16785 0.18102 Eigenvalues --- 0.19034 0.19355 0.20581 0.21725 0.22108 Eigenvalues --- 0.22273 0.22910 0.23110 0.23415 0.23856 Eigenvalues --- 0.24225 0.24503 0.24737 0.24932 0.24989 Eigenvalues --- 0.25030 0.25186 0.25747 0.25903 0.26611 Eigenvalues --- 0.27423 0.27924 0.29491 0.29871 0.30654 Eigenvalues --- 0.32346 0.33439 0.34456 0.34492 0.34560 Eigenvalues --- 0.34622 0.34691 0.34804 0.34945 0.35338 Eigenvalues --- 0.35419 0.35457 0.35469 0.35494 0.35499 Eigenvalues --- 0.35661 0.35859 0.35976 0.36560 0.36922 Eigenvalues --- 0.39745 0.40638 0.41187 0.41861 0.42416 Eigenvalues --- 0.42960 0.43998 0.45502 0.45851 0.46709 Eigenvalues --- 0.46907 0.46965 0.47370 0.47671 0.47697 Eigenvalues --- 0.48075 0.48246 0.49249 0.51391 0.52305 Eigenvalues --- 0.52657 0.54125 0.54346 0.56507 0.59546 Eigenvalues --- 0.63414 0.68225 1.26548 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-4.06286482D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.05685555D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002272 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 0.00000 0.00000 0.00000 0.00000 3.27903 R2 3.23777 -0.00000 0.00000 -0.00000 -0.00000 3.23777 R3 2.55707 -0.00000 0.00000 0.00000 0.00000 2.55707 R4 2.53667 -0.00000 0.00000 -0.00000 -0.00000 2.53667 R5 2.64916 -0.00000 0.00000 -0.00000 -0.00000 2.64916 R6 1.84578 0.00000 0.00000 0.00000 0.00000 1.84578 R7 2.54818 0.00000 0.00000 0.00000 0.00000 2.54818 R8 2.54156 -0.00000 0.00000 0.00000 0.00000 2.54156 R9 2.72919 -0.00000 0.00000 -0.00000 -0.00000 2.72919 R10 2.49586 -0.00000 0.00000 -0.00000 -0.00000 2.49586 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49618 -0.00000 0.00000 -0.00000 -0.00000 2.49618 R13 2.46433 -0.00000 0.00000 -0.00000 -0.00000 2.46433 R14 2.60306 0.00000 0.00000 0.00000 0.00000 2.60306 R15 2.19649 -0.00000 0.00000 -0.00000 -0.00000 2.19649 R16 2.04433 0.00000 0.00000 0.00000 0.00000 2.04433 R17 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R18 2.93361 0.00000 0.00000 -0.00000 -0.00000 2.93360 R19 2.06229 0.00000 0.00000 0.00000 0.00000 2.06229 R20 2.06255 0.00000 0.00000 0.00000 0.00000 2.06255 R21 2.95554 0.00000 0.00000 0.00000 0.00000 2.95554 R22 2.87914 0.00000 0.00000 0.00000 0.00000 2.87914 R23 2.89676 0.00000 0.00000 -0.00000 -0.00000 2.89676 R24 2.84058 0.00000 0.00000 -0.00000 -0.00000 2.84058 R25 2.06661 0.00000 0.00000 -0.00000 -0.00000 2.06661 R26 2.06442 -0.00000 0.00000 -0.00000 -0.00000 2.06442 R27 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59095 -0.00000 0.00000 -0.00000 -0.00000 2.59094 R30 2.04201 0.00000 0.00000 0.00000 0.00000 2.04201 R31 2.77577 -0.00000 0.00000 -0.00000 -0.00000 2.77577 R32 2.70034 0.00000 0.00000 0.00000 0.00000 2.70034 R33 2.64985 -0.00000 0.00000 -0.00000 -0.00000 2.64985 R34 2.64868 -0.00000 0.00000 0.00000 0.00000 2.64868 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05052 0.00000 0.00000 0.00000 0.00000 2.05052 R37 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64725 0.00000 0.00000 0.00000 0.00000 2.64725 R40 2.61851 -0.00000 0.00000 -0.00000 -0.00000 2.61851 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 2.63625 0.00000 0.00000 0.00000 0.00000 2.63625 R44 2.63798 0.00000 0.00000 0.00000 0.00000 2.63798 R45 2.61936 0.00000 0.00000 0.00000 0.00000 2.61936 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61876 -0.00000 0.00000 -0.00000 -0.00000 2.61876 R48 2.62818 0.00000 0.00000 0.00000 0.00000 2.62818 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61715 -0.00000 0.00000 -0.00000 -0.00000 2.61715 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56465 -0.00000 0.00000 -0.00000 -0.00000 1.56465 A2 1.85758 -0.00000 0.00000 -0.00000 -0.00000 1.85758 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.11036 0.00000 0.00000 0.00000 0.00000 2.11036 A5 2.25826 -0.00000 0.00000 -0.00000 -0.00000 2.25826 A6 1.78747 -0.00000 0.00000 -0.00000 -0.00000 1.78747 A7 1.78454 0.00000 0.00000 -0.00000 -0.00000 1.78454 A8 1.96018 0.00000 0.00000 0.00000 0.00000 1.96018 A9 2.01053 0.00000 0.00000 0.00000 0.00000 2.01053 A10 2.12142 -0.00000 0.00000 -0.00000 -0.00000 2.12142 A11 2.15121 -0.00000 0.00000 -0.00000 -0.00000 2.15121 A12 1.92827 0.00000 0.00000 0.00000 0.00000 1.92827 A13 2.14580 0.00000 0.00000 0.00000 0.00000 2.14580 A14 2.20906 -0.00000 0.00000 -0.00000 -0.00000 2.20906 A15 1.96613 0.00000 0.00000 0.00000 0.00000 1.96613 A16 1.90001 -0.00000 0.00000 -0.00000 -0.00000 1.90001 A17 1.85811 -0.00000 0.00000 0.00000 0.00000 1.85811 A18 1.92877 -0.00000 0.00000 -0.00000 -0.00000 1.92877 A19 1.91261 -0.00000 0.00000 0.00000 0.00000 1.91261 A20 1.89580 0.00000 0.00000 -0.00000 -0.00000 1.89580 A21 1.91772 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000134 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.131818D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963926 7.975240 6.692538 2 9 0 -2.001262 10.812190 2.800645 3 9 0 2.380798 9.369822 -0.041606 4 8 0 1.081697 8.427954 4.472778 5 7 0 1.113055 11.199954 5.092890 6 7 0 2.115476 10.928005 5.952821 7 7 0 2.702474 12.609310 4.559579 8 7 0 -0.488441 7.381182 6.490045 9 7 0 3.763514 4.213854 11.973991 10 6 0 3.041946 11.797883 5.593171 11 6 0 1.480410 12.199227 4.271089 12 6 0 -0.110831 10.433495 5.113689 13 6 0 -0.055745 9.193707 4.181044 14 6 0 -1.351868 8.340588 4.376919 15 6 0 -1.362343 7.116070 3.454838 16 6 0 -1.474212 7.892836 5.806628 17 6 0 -2.183557 7.277745 8.049045 18 6 0 -0.863938 7.032997 7.768803 19 6 0 2.979735 4.694523 11.262892 20 6 0 0.123598 6.439554 8.679948 21 6 0 -0.114759 6.363679 10.059698 22 6 0 0.815705 5.790189 10.909673 23 6 0 2.015250 5.284738 10.389202 24 6 0 2.268861 5.362397 9.013678 25 6 0 1.328749 5.935231 8.172197 26 6 0 0.065417 9.648016 2.731833 27 6 0 1.181932 9.294132 1.974006 28 6 0 1.294472 9.726228 0.661790 29 6 0 0.328223 10.510806 0.052518 30 6 0 -0.790360 10.871021 0.796339 31 6 0 -0.900855 10.438654 2.107410 32 1 0 3.995471 11.851813 6.101303 33 1 0 0.834167 12.593245 3.499036 34 1 0 0.907119 7.988418 5.327387 35 1 0 -2.211775 8.973375 4.140050 36 1 0 -2.733599 7.070153 8.955701 37 1 0 -1.028450 6.771510 10.479527 38 1 0 0.624303 5.738324 11.976028 39 1 0 3.197529 4.971561 8.611792 40 1 0 1.519881 5.989439 7.106321 41 1 0 1.956959 8.682336 2.418513 42 1 0 0.450740 10.829934 -0.976322 43 1 0 -1.578963 11.482781 0.372262 44 1 0 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6.330184 9.522014 4.977404 5.915254 18 C 2.540889 6.344950 8.774483 4.073719 5.332217 19 C 8.184030 11.569174 12.247808 7.977889 9.158277 20 C 3.980067 7.628969 9.473485 4.750997 6.042137 21 C 4.696024 8.720205 10.830560 6.075065 7.040331 22 C 6.069950 9.945458 11.627287 6.961478 7.949147 23 C 6.759905 10.211331 11.208179 6.764274 7.990911 24 C 6.292590 9.302470 9.903037 5.605959 7.126397 25 C 4.977759 7.982936 8.964919 4.467707 6.102947 26 C 5.259494 2.373014 3.623582 2.356324 3.013411 27 C 6.418112 3.622230 2.346423 2.646540 3.655727 28 C 7.587479 4.076257 1.342347 4.031676 4.673267 29 C 7.833084 3.615181 2.350270 4.944158 5.147450 30 C 6.919183 2.342432 3.607214 4.794723 4.710789 31 C 5.598935 1.353145 4.065700 3.683530 3.680829 32 H 7.988152 6.923580 6.819295 4.781734 3.122521 33 H 6.778638 3.420463 5.031766 4.284751 2.135278 34 H 4.104729 4.776692 5.736383 0.976743 3.226664 35 H 2.842042 2.284635 6.223756 3.354869 4.113399 36 H 2.448294 7.240433 10.601748 6.041251 6.839102 37 H 4.419990 8.731476 11.360829 6.578568 7.294725 38 H 6.767160 10.808578 12.676615 7.983864 8.800333 39 H 7.118227 9.742166 9.741306 5.792654 7.451214 40 H 4.921295 7.361808 7.953680 3.615787 5.600793 41 H 6.556095 4.511077 2.589298 2.247397 3.768669 42 H 8.866827 4.503122 2.594367 5.988346 6.116446 43 H 7.359814 2.554423 4.507282 5.764140 5.441625 44 H 4.149880 2.310159 6.143990 3.358791 2.072646 45 H 3.491391 3.838474 6.765821 2.722263 2.042162 46 H 4.205789 4.649472 5.472880 2.618294 5.172282 47 H 3.463381 4.388217 6.570843 3.938013 5.954074 48 H 4.608660 3.470424 4.877697 3.354514 5.254031 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432713 6.421990 0.000000 9 N 9.167897 11.250911 7.627892 0.000000 10 C 1.320751 1.357191 5.724968 9.937455 0.000000 11 C 2.201712 1.320921 5.658065 11.327552 2.085035 12 C 2.430046 3.599429 3.369504 10.037839 3.468639 13 C 3.295630 4.406518 2.967147 10.005783 4.286201 14 C 4.604418 5.890080 2.476140 10.045525 5.721692 15 C 5.732886 6.922346 3.169617 10.357280 6.774187 16 C 4.703135 6.422224 1.304069 8.888479 5.974164 17 C 6.016663 8.029649 2.305341 7.756306 7.332724 18 C 5.229320 7.356200 1.377481 6.858898 6.534022 19 C 8.234081 10.375699 6.482780 1.162331 9.088857 20 C 5.617027 7.854549 2.461083 5.390125 6.837882 21 C 6.532492 8.786126 3.730599 4.829832 7.710072 22 C 7.256510 9.507051 4.874953 3.508159 8.325487 23 C 7.178996 9.386487 5.085958 2.591289 8.153348 24 C 6.353610 8.517322 4.248167 3.509500 7.328916 25 C 5.520178 7.712423 2.867505 4.831652 6.630016 26 C 4.026893 4.366232 4.423737 11.341231 4.654987 27 C 4.401365 4.470754 5.181133 11.509713 4.777738 28 C 5.487560 5.048503 6.530435 12.823740 5.627072 29 C 6.179151 5.509482 7.204391 13.913100 6.302357 30 C 5.919158 5.420656 6.684940 13.783887 6.209286 31 C 4.911710 4.869174 5.359638 12.563992 5.435413 32 H 2.099964 2.150013 6.343747 9.637462 1.081812 33 H 3.230455 2.148390 6.153132 12.272739 3.145201 34 H 3.239207 5.016520 1.915227 8.159881 4.374946 35 H 5.082500 6.127468 3.320759 10.942018 6.139298 36 H 6.885771 8.919587 3.349169 7.712392 8.186266 37 H 6.903027 9.112929 4.071765 5.633645 8.106110 38 H 8.089215 10.321480 5.833797 3.489793 9.127109 39 H 6.612125 8.660296 4.888196 3.492684 7.465585 40 H 5.106342 7.190766 2.519941 5.646309 6.192280 41 H 4.190404 4.534433 4.924465 10.702248 4.578459 42 H 7.126989 6.235598 8.277837 14.915011 7.128079 43 H 6.715600 6.093717 7.445779 14.696240 6.979254 44 H 3.257742 3.958137 4.082525 10.968940 4.115929 45 H 2.515382 4.185040 2.759196 9.212355 3.745355 46 H 5.631210 6.950429 2.986331 9.629682 6.655985 47 H 6.631673 7.912927 3.468294 10.537644 7.735495 48 H 6.078905 6.931775 4.176431 11.319063 6.977636 11 12 13 14 15 11 C 0.000000 12 C 2.521871 0.000000 13 C 3.376541 1.552397 0.000000 14 C 4.787702 2.542295 1.564006 0.000000 15 C 5.880986 3.914509 2.559521 1.532902 0.000000 16 C 5.443590 2.965454 2.519293 1.503169 2.479273 17 C 7.205456 4.782391 4.812476 3.912269 4.669825 18 C 6.664826 4.379519 4.265426 3.667799 4.343456 19 C 10.365995 8.961031 8.922408 8.914774 9.256524 20 C 7.379215 5.359545 5.278036 4.930212 5.474255 21 C 8.372943 6.405186 6.524654 6.142685 6.763633 22 C 9.251400 7.484129 7.590640 7.340285 7.878859 23 C 9.248109 7.672089 7.623010 7.538119 7.927630 24 C 8.357993 6.825604 6.590681 6.593848 6.867438 25 C 7.381009 5.626832 5.335147 5.232168 5.557862 26 C 3.298513 2.514215 1.523577 2.534635 2.995327 27 C 3.715543 3.581480 2.532380 3.619859 3.661987 28 C 4.379193 4.721706 3.806811 4.767106 4.655395 29 C 4.687712 5.080768 4.350507 5.121816 5.094902 30 C 4.358258 4.392346 3.848281 4.420287 4.636209 31 C 3.667635 3.108357 2.562043 3.123455 3.614983 32 H 3.129842 4.455190 5.212031 6.625423 7.624776 33 H 1.081178 2.857385 3.579656 4.861535 5.901360 34 H 4.378966 2.657121 1.921960 2.475972 3.068858 35 H 4.904643 2.737497 2.167646 1.093602 2.154212 36 H 8.124707 5.740387 5.871775 4.948579 5.669387 37 H 8.619698 6.560821 6.817923 6.309391 7.041055 38 H 10.091693 8.347260 8.553591 8.271849 8.857518 39 H 8.604032 7.281119 6.931222 7.069760 7.210099 40 H 6.826534 5.136092 4.615970 4.607003 4.786423 41 H 4.003456 3.821817 2.723782 3.860114 3.813780 42 H 5.520009 6.128683 5.434352 6.172797 6.059309 43 H 5.007386 5.073219 4.697539 5.095315 5.349520 44 H 2.723466 1.091316 2.188169 2.813052 4.223481 45 H 3.300826 1.091453 2.176489 2.731045 4.174187 46 H 6.060772 4.218440 2.781334 2.167862 1.092443 47 H 6.834325 4.708121 3.511275 2.170684 1.092973 48 H 5.862044 4.237243 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735481 6.607680 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719644 3.026246 2.501490 3.716134 1.402242 22 C 5.975443 4.403589 3.772378 2.451178 2.423296 23 C 6.322856 5.203690 4.267625 1.428958 2.798838 24 C 5.540658 4.941973 3.762319 2.451604 2.423591 25 C 4.157491 3.762154 2.485095 3.717191 1.401621 26 C 3.860761 6.240898 5.750921 10.286365 6.758526 27 C 4.869058 7.231765 6.548129 10.520071 7.364669 28 C 6.123422 8.524276 7.900751 11.855021 8.744371 29 C 6.573608 8.983661 8.547366 12.904734 9.541987 30 C 5.868580 8.213061 7.959340 12.724443 9.089802 31 C 4.527046 6.851256 6.606909 11.483766 7.761480 32 H 6.758533 7.930712 7.043820 8.882596 7.136761 33 H 5.722538 7.619960 7.213240 11.281433 8.075560 34 H 2.430956 4.179085 3.163856 7.097584 3.775254 35 H 2.118737 4.261009 4.330079 9.797715 5.699552 36 H 3.489918 1.080586 2.214890 6.603706 2.938923 37 H 4.826185 2.738209 2.728271 4.581821 2.162382 38 H 6.863468 5.067060 4.646696 2.673227 3.406842 39 H 6.182877 5.881433 4.632026 2.674418 3.407154 40 H 3.778455 4.032854 2.685236 4.591847 2.151397 41 H 4.886263 7.128789 6.269241 9.755601 6.899046 42 H 7.638088 10.050612 9.624049 13.922551 10.612539 43 H 6.513909 8.773874 8.661447 13.618664 9.866636 44 H 3.379838 5.135993 5.003894 9.876004 6.124077 45 H 2.551910 3.918832 3.530727 8.121781 4.475400 46 H 2.763979 4.793457 4.183916 8.566037 5.079268 47 H 2.689684 4.480808 4.392784 9.428151 5.578143 48 H 3.434282 5.703985 5.399763 10.234438 6.521948 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426822 1.400862 0.000000 25 C 2.414528 2.788912 2.410298 1.385654 0.000000 26 C 8.032243 9.073193 9.026369 7.917276 6.706589 27 C 8.697550 9.605097 9.358696 8.136150 7.051336 28 C 10.080344 10.988209 10.717691 9.473462 8.413028 29 C 10.841520 11.849038 11.704909 10.515445 9.373693 30 C 10.323874 11.431265 11.449935 10.355115 9.124468 31 C 8.970076 10.101221 10.181091 9.138491 7.876141 32 H 7.917227 8.365084 8.089118 7.319537 6.812191 33 H 9.096715 10.059794 10.113537 9.206236 8.149368 34 H 5.106738 6.000207 5.844639 4.726422 3.533594 35 H 6.800751 8.070075 8.397957 7.541055 6.166347 36 H 2.928520 4.248985 5.272020 5.286245 4.290058 37 H 1.085087 2.132821 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158354 3.409019 3.873519 39 H 3.873716 3.409325 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394010 2.142933 1.084233 41 H 8.249599 9.042498 8.664811 7.390228 6.406723 42 H 11.918932 12.915460 12.742528 11.532545 10.412704 43 H 11.054208 12.213807 12.315567 11.266717 10.003454 44 H 7.090848 8.248144 8.557971 7.779331 6.543240 45 H 5.418951 6.518604 6.814161 6.092899 4.902412 46 H 6.434521 7.421077 7.300053 6.144434 4.914843 47 H 6.773554 7.929203 8.084591 7.121571 5.810533 48 H 7.826557 8.928639 8.928148 7.816270 6.534867 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395957 2.380279 2.723385 2.395500 1.384939 32 H 5.626310 5.611802 6.434423 7.199640 7.211711 33 H 3.139100 3.651137 4.059758 4.058451 3.593009 34 H 3.193686 3.609097 4.993779 5.875527 5.632160 35 H 2.761126 4.038796 4.995882 5.052049 4.099009 36 H 7.294957 8.307920 9.595262 10.023948 9.208581 37 H 8.336521 9.142937 10.512577 11.159992 10.517927 38 H 10.052521 10.629919 12.015177 12.846569 12.382701 39 H 8.139612 8.173583 9.456798 10.591380 10.572993 40 H 5.885303 6.113581 7.452945 8.462798 8.305596 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411440 3.870182 3.380227 2.164331 1.084430 44 H 2.738363 3.986808 4.924686 4.980570 4.046575 45 H 3.459716 4.486823 5.711445 6.134234 5.429872 46 H 3.321294 3.651949 4.734083 5.439962 5.222890 47 H 4.004648 4.723699 5.636633 5.958200 5.404406 48 H 2.663041 3.187351 3.924803 4.234177 3.847355 31 32 33 34 35 31 C 0.000000 32 H 6.474736 0.000000 33 H 3.096641 4.161173 0.000000 34 H 4.431781 5.006265 4.955061 0.000000 35 H 2.827929 7.117711 4.774109 3.479570 0.000000 36 H 7.848876 8.734543 8.544513 5.221369 5.204331 37 H 9.140928 8.379624 9.278426 5.636651 6.814502 38 H 11.036704 9.124248 10.903824 7.024765 8.939320 39 H 9.433602 7.367302 9.477121 5.013454 8.079082 40 H 7.116502 6.442518 7.555989 2.745178 5.623868 41 H 3.368759 5.269161 4.209918 3.169422 4.519594 42 H 3.389588 7.981361 4.825465 6.929591 6.059129 43 H 2.135596 8.002025 4.102809 6.553201 4.570973 44 H 2.802977 5.152989 2.684236 3.639715 2.561259 45 H 4.102921 4.594125 3.789910 2.552691 3.023438 46 H 4.246936 7.399137 6.235513 2.645291 3.062039 47 H 4.425975 8.583119 6.822670 3.878723 2.513590 48 H 3.064515 7.871963 5.722039 3.742020 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306244 0.000000 38 H 4.708678 2.457353 0.000000 39 H 6.300844 4.958543 4.304358 0.000000 40 H 4.762378 4.299319 4.957738 2.473261 0.000000 41 H 8.205808 8.805899 10.089066 7.325679 5.423861 42 H 11.086976 12.243172 13.918260 11.567078 9.481696 43 H 9.720078 11.164943 13.133947 11.536929 9.226440 44 H 6.026927 7.105288 9.057710 8.292737 6.097809 45 H 4.824239 5.524300 7.339406 6.662781 4.587175 46 H 5.804911 6.869983 8.446139 6.371969 4.036487 47 H 5.371504 6.958575 8.857947 7.541248 5.154874 48 H 6.700666 8.106390 9.918053 8.081845 5.697024 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953017 2.522813 0.000000 44 H 4.472759 5.980396 4.525143 0.000000 45 H 4.562841 7.193157 6.080594 1.772827 0.000000 46 H 3.490854 6.395502 6.058337 4.762405 4.401566 47 H 4.892013 6.872576 5.984581 4.908073 4.821360 48 H 3.550090 5.131429 4.545191 4.413757 4.734835 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305669 0.0724291 0.0656209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9869111274 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= 0.000018 0.000006 -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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3323. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 1351 735. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3323. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2518 513. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 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 -0.000000027 0.000000018 -0.000000114 2 9 0.000000216 0.000000692 0.000000412 3 9 0.000000127 0.000000839 0.000000166 4 8 0.000000026 0.000000118 0.000000002 5 7 0.000000136 -0.000000118 0.000000596 6 7 0.000000161 -0.000000156 0.000000350 7 7 0.000000587 -0.000000083 0.000000907 8 7 -0.000000071 -0.000000150 -0.000000300 9 7 -0.000000443 -0.000001492 -0.000000799 10 6 0.000000294 -0.000000145 0.000000592 11 6 0.000000315 0.000000043 0.000000713 12 6 0.000000147 0.000000140 0.000000356 13 6 -0.000000006 0.000000295 0.000000052 14 6 -0.000000028 0.000000336 -0.000000080 15 6 -0.000000080 0.000000562 -0.000000267 16 6 -0.000000016 0.000000132 -0.000000051 17 6 -0.000000220 -0.000000284 -0.000000199 18 6 -0.000000154 -0.000000226 -0.000000377 19 6 -0.000000395 -0.000001287 -0.000000703 20 6 -0.000000191 -0.000000623 -0.000000369 21 6 -0.000000226 -0.000000814 -0.000000341 22 6 -0.000000261 -0.000001099 -0.000000524 23 6 -0.000000279 -0.000001083 -0.000000587 24 6 -0.000000249 -0.000000832 -0.000000465 25 6 -0.000000268 -0.000000574 -0.000000523 26 6 0.000000097 0.000000523 0.000000223 27 6 0.000000067 0.000000584 0.000000163 28 6 0.000000125 0.000000817 0.000000253 29 6 0.000000218 0.000000996 0.000000369 30 6 0.000000240 0.000000965 0.000000423 31 6 0.000000225 0.000000711 0.000000387 32 1 0.000000243 -0.000000435 0.000000625 33 1 0.000000311 0.000000347 0.000000683 34 1 -0.000000016 -0.000000069 -0.000000078 35 1 0.000000037 0.000000451 0.000000060 36 1 -0.000000160 -0.000000386 -0.000000313 37 1 -0.000000195 -0.000000834 -0.000000346 38 1 -0.000000298 -0.000001246 -0.000000527 39 1 -0.000000331 -0.000000813 -0.000000649 40 1 -0.000000223 -0.000000380 -0.000000482 41 1 0.000000046 0.000000418 0.000000036 42 1 0.000000242 0.000001190 0.000000427 43 1 0.000000292 0.000001115 0.000000530 44 1 0.000000221 0.000000246 0.000000474 45 1 0.000000154 -0.000000099 0.000000282 46 1 -0.000000162 0.000000404 -0.000000380 47 1 -0.000000160 0.000000567 -0.000000388 48 1 -0.000000070 0.000000719 -0.000000218 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001492 RMS 0.000000480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000186 RMS 0.000000039 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= -2.23D-11 DEPred=-1.13D-11 R= 1.97D+00 Trust test= 1.97D+00 RLast= 7.30D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 0 0 0 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00202 0.00319 0.00327 0.00410 0.00716 Eigenvalues --- 0.00928 0.00957 0.01281 0.01410 0.01640 Eigenvalues --- 0.01804 0.01899 0.02041 0.02077 0.02078 Eigenvalues --- 0.02139 0.02147 0.02169 0.02185 0.02193 Eigenvalues --- 0.02198 0.02211 0.02219 0.02229 0.02237 Eigenvalues --- 0.02245 0.02262 0.02270 0.02295 0.02404 Eigenvalues --- 0.02442 0.02499 0.03179 0.04536 0.04740 Eigenvalues --- 0.04835 0.05024 0.05404 0.05540 0.05599 Eigenvalues --- 0.05696 0.05858 0.06283 0.06703 0.07215 Eigenvalues --- 0.07385 0.08501 0.08629 0.09764 0.12672 Eigenvalues --- 0.15036 0.15332 0.15736 0.15879 0.15953 Eigenvalues --- 0.15983 0.16001 0.16001 0.16006 0.16007 Eigenvalues --- 0.16020 0.16047 0.16136 0.16795 0.18008 Eigenvalues --- 0.19024 0.19359 0.20612 0.21650 0.22102 Eigenvalues --- 0.22245 0.22900 0.23111 0.23419 0.23858 Eigenvalues --- 0.24234 0.24519 0.24741 0.24929 0.24990 Eigenvalues --- 0.25035 0.25198 0.25748 0.25899 0.26624 Eigenvalues --- 0.27441 0.27944 0.29496 0.29889 0.30666 Eigenvalues --- 0.32352 0.33439 0.34456 0.34492 0.34560 Eigenvalues --- 0.34625 0.34691 0.34806 0.34940 0.35337 Eigenvalues --- 0.35419 0.35458 0.35470 0.35494 0.35500 Eigenvalues --- 0.35661 0.35862 0.35976 0.36550 0.36880 Eigenvalues --- 0.39728 0.40622 0.41173 0.41856 0.42419 Eigenvalues --- 0.42967 0.43969 0.45502 0.45852 0.46722 Eigenvalues --- 0.46907 0.46972 0.47325 0.47651 0.47676 Eigenvalues --- 0.48079 0.48250 0.49271 0.51294 0.52230 Eigenvalues --- 0.52731 0.54127 0.54309 0.56506 0.59545 Eigenvalues --- 0.63410 0.68153 1.26518 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-2.90729322D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01917610D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002287 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 0.00000 0.00000 -0.00000 -0.00000 3.27903 R2 3.23777 -0.00000 0.00000 -0.00000 -0.00000 3.23777 R3 2.55707 0.00000 0.00000 -0.00000 -0.00000 2.55707 R4 2.53667 0.00000 0.00000 0.00000 0.00000 2.53667 R5 2.64916 0.00000 0.00000 0.00000 0.00000 2.64916 R6 1.84578 0.00000 0.00000 -0.00000 -0.00000 1.84578 R7 2.54818 -0.00000 0.00000 -0.00000 -0.00000 2.54818 R8 2.54156 0.00000 0.00000 -0.00000 -0.00000 2.54156 R9 2.72919 -0.00000 0.00000 0.00000 0.00000 2.72919 R10 2.49586 0.00000 0.00000 0.00000 0.00000 2.49586 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49618 0.00000 0.00000 0.00000 0.00000 2.49618 R13 2.46433 -0.00000 0.00000 0.00000 0.00000 2.46433 R14 2.60306 0.00000 0.00000 -0.00000 -0.00000 2.60306 R15 2.19649 -0.00000 0.00000 0.00000 0.00000 2.19649 R16 2.04433 -0.00000 0.00000 -0.00000 -0.00000 2.04433 R17 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R18 2.93360 -0.00000 0.00000 0.00000 0.00000 2.93360 R19 2.06229 0.00000 0.00000 -0.00000 -0.00000 2.06229 R20 2.06255 -0.00000 0.00000 -0.00000 -0.00000 2.06255 R21 2.95554 -0.00000 0.00000 -0.00000 -0.00000 2.95554 R22 2.87914 -0.00000 0.00000 -0.00000 -0.00000 2.87914 R23 2.89676 -0.00000 0.00000 0.00000 0.00000 2.89676 R24 2.84058 -0.00000 0.00000 0.00000 0.00000 2.84058 R25 2.06661 0.00000 0.00000 0.00000 0.00000 2.06661 R26 2.06442 0.00000 0.00000 0.00000 0.00000 2.06442 R27 2.06542 -0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06500 0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59094 0.00000 0.00000 0.00000 0.00000 2.59095 R30 2.04201 -0.00000 0.00000 -0.00000 -0.00000 2.04201 R31 2.77577 0.00000 0.00000 0.00000 0.00000 2.77577 R32 2.70034 -0.00000 0.00000 -0.00000 -0.00000 2.70034 R33 2.64985 0.00000 0.00000 0.00000 0.00000 2.64985 R34 2.64868 0.00000 0.00000 -0.00000 -0.00000 2.64868 R35 2.61651 0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05052 -0.00000 0.00000 -0.00000 -0.00000 2.05052 R37 2.64918 -0.00000 0.00000 0.00000 0.00000 2.64918 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64725 -0.00000 0.00000 -0.00000 -0.00000 2.64725 R40 2.61851 0.00000 0.00000 0.00000 0.00000 2.61851 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 2.63625 -0.00000 0.00000 -0.00000 -0.00000 2.63625 R44 2.63798 -0.00000 0.00000 -0.00000 -0.00000 2.63798 R45 2.61936 -0.00000 0.00000 -0.00000 -0.00000 2.61936 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61876 -0.00000 0.00000 0.00000 0.00000 2.61876 R48 2.62818 0.00000 0.00000 -0.00000 -0.00000 2.62818 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61715 0.00000 0.00000 0.00000 0.00000 2.61715 R51 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56465 0.00000 0.00000 0.00000 0.00000 1.56465 A2 1.85758 0.00000 0.00000 0.00000 0.00000 1.85758 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.11036 0.00000 0.00000 -0.00000 -0.00000 2.11036 A5 2.25826 0.00000 0.00000 0.00000 0.00000 2.25826 A6 1.78747 0.00000 0.00000 0.00000 0.00000 1.78747 A7 1.78454 -0.00000 0.00000 0.00000 0.00000 1.78454 A8 1.96018 -0.00000 0.00000 -0.00000 -0.00000 1.96018 A9 2.01053 -0.00000 0.00000 -0.00000 -0.00000 2.01053 A10 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A11 2.15121 0.00000 0.00000 0.00000 0.00000 2.15121 A12 1.92827 0.00000 0.00000 0.00000 0.00000 1.92827 A13 2.14580 -0.00000 0.00000 -0.00000 -0.00000 2.14580 A14 2.20906 -0.00000 0.00000 0.00000 0.00000 2.20906 A15 1.96613 -0.00000 0.00000 -0.00000 -0.00000 1.96613 A16 1.90001 0.00000 0.00000 0.00000 0.00000 1.90001 A17 1.85811 0.00000 0.00000 -0.00000 -0.00000 1.85811 A18 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A19 1.91261 0.00000 0.00000 -0.00000 -0.00000 1.91261 A20 1.89580 -0.00000 0.00000 0.00000 0.00000 1.89580 A21 1.91772 -0.00000 0.00000 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2.09562 A59 2.09378 0.00000 0.00000 -0.00000 -0.00000 2.09378 A60 2.09023 0.00000 0.00000 -0.00000 -0.00000 2.09023 A61 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A62 2.09994 -0.00000 0.00000 -0.00000 -0.00000 2.09994 A63 2.10844 -0.00000 0.00000 0.00000 0.00000 2.10844 A64 2.08255 -0.00000 0.00000 0.00000 0.00000 2.08255 A65 2.09216 0.00000 0.00000 -0.00000 -0.00000 2.09216 A66 2.09985 -0.00000 0.00000 0.00000 0.00000 2.09985 A67 2.14042 -0.00000 0.00000 -0.00000 -0.00000 2.14042 A68 2.04281 0.00000 0.00000 0.00000 0.00000 2.04281 A69 2.09460 -0.00000 0.00000 -0.00000 -0.00000 2.09460 A70 2.08652 0.00000 0.00000 0.00000 0.00000 2.08652 A71 2.10207 -0.00000 0.00000 -0.00000 -0.00000 2.10207 A72 2.07032 -0.00000 0.00000 -0.00000 -0.00000 2.07032 A73 2.07625 0.00000 0.00000 0.00000 0.00000 2.07626 A74 2.13661 -0.00000 0.00000 -0.00000 -0.00000 2.13661 A75 2.06268 -0.00000 0.00000 0.00000 0.00000 2.06268 A76 2.10028 0.00000 0.00000 0.00000 0.00000 2.10028 A77 2.12022 -0.00000 0.00000 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-0.00000 0.01441 D103 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D104 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D105 -0.01260 0.00000 0.00000 -0.00000 -0.00000 -0.01260 D106 3.12606 0.00000 0.00000 0.00000 0.00000 3.12607 D107 -3.13848 -0.00000 0.00000 -0.00000 -0.00000 -3.13848 D108 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D109 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D110 -0.00037 0.00000 0.00000 -0.00000 -0.00000 -0.00037 D111 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D112 -3.14090 -0.00000 0.00000 -0.00000 -0.00000 -3.14090 D113 -3.14117 -0.00000 0.00000 -0.00000 -0.00000 -3.14117 D114 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D115 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D116 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D117 0.00007 -0.00000 0.00000 -0.00000 -0.00000 0.00007 D118 -3.14079 -0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D120 0.00106 -0.00000 0.00000 0.00000 0.00000 0.00106 D121 3.13842 0.00000 0.00000 0.00000 0.00000 3.13842 D122 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D123 -0.00389 0.00000 0.00000 0.00000 0.00000 -0.00389 D124 3.14058 -0.00000 0.00000 -0.00000 -0.00000 3.14058 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 0.000023 0.000004 NO Predicted change in Energy=-1.087808D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963930 7.975233 6.692537 2 9 0 -2.001262 10.812197 2.800647 3 9 0 2.380786 9.369807 -0.041612 4 8 0 1.081694 8.427958 4.472778 5 7 0 1.113063 11.199951 5.092890 6 7 0 2.115471 10.928005 5.952836 7 7 0 2.702501 12.609285 4.559577 8 7 0 -0.488441 7.381191 6.490048 9 7 0 3.763522 4.213868 11.973991 10 6 0 3.041953 11.797871 5.593186 11 6 0 1.480437 12.199208 4.271078 12 6 0 -0.110829 10.433502 5.113687 13 6 0 -0.055748 9.193712 4.181044 14 6 0 -1.351872 8.340596 4.376922 15 6 0 -1.362352 7.116078 3.454840 16 6 0 -1.474214 7.892842 5.806631 17 6 0 -2.183561 7.277736 8.049043 18 6 0 -0.863940 7.032998 7.768804 19 6 0 2.979741 4.694534 11.262892 20 6 0 0.123598 6.439556 8.679948 21 6 0 -0.114775 6.363647 10.059694 22 6 0 0.815691 5.790158 10.909669 23 6 0 2.015254 5.284745 10.389202 24 6 0 2.268880 5.362440 9.013683 25 6 0 1.328766 5.935270 8.172202 26 6 0 0.065413 9.648017 2.731832 27 6 0 1.181924 9.294127 1.974003 28 6 0 1.294463 9.726219 0.661786 29 6 0 0.328215 10.510799 0.052514 30 6 0 -0.790364 10.871020 0.796337 31 6 0 -0.900857 10.438657 2.107409 32 1 0 3.995473 11.851799 6.101328 33 1 0 0.834207 12.593220 3.499011 34 1 0 0.907116 7.988422 5.327388 35 1 0 -2.211778 8.973384 4.140055 36 1 0 -2.733604 7.070139 8.955697 37 1 0 -1.028481 6.771447 10.479520 38 1 0 0.624277 5.738266 11.976020 39 1 0 3.197562 4.971633 8.611800 40 1 0 1.519911 5.989504 7.106330 41 1 0 1.956950 8.682328 2.418509 42 1 0 0.450732 10.829924 -0.976326 43 1 0 -1.578966 11.482783 0.372260 44 1 0 -0.940220 11.085501 4.834442 45 1 0 -0.254947 10.108843 6.145721 46 1 0 -0.479323 6.499206 3.636942 47 1 0 -2.254903 6.511471 3.634827 48 1 0 -1.362593 7.423916 2.406345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911406 0.000000 3 F 8.709741 5.418604 0.000000 4 O 4.636741 4.240900 4.791078 0.000000 5 N 5.438708 3.886354 5.596397 2.840681 0.000000 6 N 5.921684 5.186251 6.199337 3.083749 1.348438 7 N 7.624461 5.333736 5.636369 4.485315 2.190196 8 N 2.553808 5.260430 7.406054 2.762323 4.370331 9 N 9.343459 12.685461 13.148018 9.012156 10.157747 10 C 7.203594 5.848405 6.171190 4.056383 2.080486 11 C 6.592256 4.025940 5.235975 3.797632 1.344936 12 C 4.083631 3.011196 5.823804 2.419728 1.444226 13 C 4.031106 2.882710 4.878374 1.401878 2.494509 14 C 2.845047 3.002527 5.874986 2.437019 3.842450 15 C 3.712934 3.807555 5.596030 2.954756 5.048654 16 C 1.735187 4.223311 7.158519 2.932265 4.259154 17 C 1.713355 6.330191 9.522012 4.977406 5.915263 18 C 2.540889 6.344954 8.774481 4.073720 5.332218 19 C 8.184031 11.569174 12.247805 7.977887 9.158267 20 C 3.980067 7.628972 9.473483 4.750997 6.042134 21 C 4.696024 8.720218 10.830568 6.075076 7.040353 22 C 6.069949 9.945468 11.627293 6.961487 7.949163 23 C 6.759906 10.211332 11.208176 6.764273 7.990903 24 C 6.292592 9.302461 9.903023 5.605946 7.126364 25 C 4.977761 7.982926 8.964905 4.467693 6.102914 26 C 5.259497 2.373014 3.623582 2.356324 3.013414 27 C 6.418112 3.622230 2.346423 2.646539 3.655730 28 C 7.587479 4.076257 1.342347 4.031676 4.673272 29 C 7.833086 3.615181 2.350270 4.944157 5.147456 30 C 6.919187 2.342432 3.607214 4.794723 4.710795 31 C 5.598940 1.353145 4.065700 3.683530 3.680834 32 H 7.988153 6.923590 6.819326 4.781733 3.122521 33 H 6.778662 3.420473 5.031731 4.284727 2.135278 34 H 4.104730 4.776692 5.736382 0.976743 3.226658 35 H 2.842042 2.284637 6.223756 3.354870 4.113400 36 H 2.448293 7.240440 10.601747 6.041253 6.839114 37 H 4.419989 8.731499 11.360845 6.578588 7.294768 38 H 6.767159 10.808594 12.676627 7.983878 8.800363 39 H 7.118228 9.742149 9.741283 5.792632 7.451162 40 H 4.921298 7.361789 7.953654 3.615755 5.600734 41 H 6.556093 4.511077 2.589297 2.247397 3.768671 42 H 8.866829 4.503122 2.594368 5.988346 6.116452 43 H 7.359819 2.554423 4.507282 5.764140 5.441632 44 H 4.149902 2.310157 6.143988 3.358791 2.072647 45 H 3.491402 3.838470 6.765822 2.722264 2.042161 46 H 4.205780 4.649471 5.472873 2.618297 5.172280 47 H 3.463367 4.388216 6.570837 3.938014 5.954073 48 H 4.608652 3.470421 4.877691 3.354516 5.254030 6 7 8 9 10 6 N 0.000000 7 N 2.261078 0.000000 8 N 4.432702 6.421978 0.000000 9 N 9.167879 11.250881 7.627893 0.000000 10 C 1.320751 1.357191 5.724955 9.937426 0.000000 11 C 2.201712 1.320922 5.658057 11.327533 2.085035 12 C 2.430045 3.599430 3.369505 10.037839 3.468639 13 C 3.295635 4.406514 2.967146 10.005783 4.286204 14 C 4.604418 5.890077 2.476141 10.045526 5.721691 15 C 5.732890 6.922340 3.169620 10.357284 6.774187 16 C 4.703130 6.422221 1.304069 8.888479 5.974159 17 C 6.016663 8.029657 2.305341 7.756307 7.332725 18 C 5.229313 7.356196 1.377481 6.858899 6.534013 19 C 8.234064 10.375672 6.482781 1.162331 9.088830 20 C 5.617017 7.854537 2.461083 5.390125 6.837868 21 C 6.532507 8.786144 3.730602 4.829831 7.710086 22 C 7.256520 9.507061 4.874955 3.508159 8.325493 23 C 7.178981 9.386464 5.085958 2.591288 8.153324 24 C 6.353569 8.517268 4.248165 3.509501 7.328862 25 C 5.520135 7.712372 2.867502 4.831652 6.629964 26 C 4.026906 4.366233 4.423736 11.341229 4.654998 27 C 4.401384 4.470752 5.181130 11.509711 4.777753 28 C 5.487582 5.048506 6.530433 12.823738 5.627092 29 C 6.179170 5.509491 7.204389 13.913098 6.302378 30 C 5.919172 5.420668 6.684939 13.783885 6.209304 31 C 4.911721 4.869183 5.359638 12.563991 5.435426 32 H 2.099964 2.150013 6.343731 9.637425 1.081812 33 H 3.230454 2.148390 6.153126 12.272722 3.145201 34 H 3.239206 5.016504 1.915226 8.159880 4.374937 35 H 5.082500 6.127472 3.320759 10.942018 6.139300 36 H 6.885771 8.919599 3.349169 7.712395 8.186269 37 H 6.903064 9.112975 4.071771 5.633644 8.106148 38 H 8.089239 10.321508 5.833800 3.489793 9.127132 39 H 6.612063 8.660215 4.888192 3.492684 7.465505 40 H 5.106274 7.190686 2.519935 5.646309 6.192200 41 H 4.190424 4.534425 4.924462 10.702246 4.578472 42 H 7.127010 6.235609 8.277835 14.915009 7.128102 43 H 6.715614 6.093733 7.445779 14.696239 6.979272 44 H 3.257739 3.958142 4.082530 10.968942 4.115929 45 H 2.515375 4.185040 2.759197 9.212358 3.745352 46 H 5.631215 6.950419 2.986334 9.629687 6.655984 47 H 6.631674 7.912923 3.468298 10.537650 7.735494 48 H 6.078912 6.931771 4.176433 11.319068 6.977640 11 12 13 14 15 11 C 0.000000 12 C 2.521872 0.000000 13 C 3.376534 1.552397 0.000000 14 C 4.787700 2.542295 1.564005 0.000000 15 C 5.880979 3.914509 2.559521 1.532902 0.000000 16 C 5.443590 2.965458 2.519293 1.503169 2.479273 17 C 7.205470 4.782404 4.812480 3.912269 4.669819 18 C 6.664827 4.379526 4.265428 3.667799 4.343454 19 C 10.365978 8.961032 8.922408 8.914775 9.256528 20 C 7.379210 5.359550 5.278037 4.930212 5.474256 21 C 8.372965 6.405210 6.524667 6.142689 6.763630 22 C 9.251416 7.484149 7.590650 7.340288 7.878858 23 C 9.248095 7.672091 7.623010 7.538121 7.927633 24 C 8.357951 6.825588 6.590670 6.593846 6.867447 25 C 7.380968 5.626814 5.335135 5.232166 5.557871 26 C 3.298507 2.514215 1.523577 2.534634 2.995325 27 C 3.715530 3.581480 2.532380 3.619858 3.661983 28 C 4.379184 4.721707 3.806811 4.767104 4.655390 29 C 4.687710 5.080768 4.350507 5.121815 5.094897 30 C 4.358262 4.392345 3.848281 4.420286 4.636205 31 C 3.667638 3.108356 2.562042 3.123455 3.614980 32 H 3.129842 4.455190 5.212035 6.625422 7.624778 33 H 1.081178 2.857386 3.579643 4.861531 5.901348 34 H 4.378950 2.657121 1.921961 2.475972 3.068860 35 H 4.904647 2.737497 2.167646 1.093602 2.154212 36 H 8.124725 5.740401 5.871779 4.948578 5.669380 37 H 8.619746 6.560861 6.817946 6.309399 7.041049 38 H 10.091725 8.347289 8.553607 8.271854 8.857514 39 H 8.603966 7.281089 6.931203 7.069756 7.210111 40 H 6.826465 5.136054 4.615944 4.606998 4.786437 41 H 4.003439 3.821819 2.723783 3.860112 3.813776 42 H 5.520008 6.128684 5.434352 6.172796 6.059304 43 H 5.007394 5.073218 4.697539 5.095314 5.349517 44 H 2.723473 1.091316 2.188170 2.813057 4.223484 45 H 3.300829 1.091452 2.176489 2.731043 4.174186 46 H 6.060760 4.218441 2.781335 2.167862 1.092443 47 H 6.834320 4.708121 3.511274 2.170683 1.092973 48 H 5.862036 4.237242 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735482 6.607681 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719646 3.026244 2.501491 3.716134 1.402242 22 C 5.975445 4.403587 3.772379 2.451178 2.423296 23 C 6.322857 5.203691 4.267626 1.428957 2.798839 24 C 5.540657 4.941976 3.762320 2.451604 2.423591 25 C 4.157489 3.762157 2.485095 3.717191 1.401621 26 C 3.860761 6.240901 5.750922 10.286364 6.758527 27 C 4.869056 7.231766 6.548128 10.520069 7.364668 28 C 6.123420 8.524276 7.900750 11.855018 8.744370 29 C 6.573607 8.983663 8.547366 12.904732 9.541987 30 C 5.868580 8.213064 7.959341 12.724442 9.089803 31 C 4.527047 6.851260 6.606911 11.483765 7.761481 32 H 6.758525 7.930707 7.043807 8.882561 7.136741 33 H 5.722540 7.619980 7.213245 11.281418 8.075559 34 H 2.430955 4.179087 3.163856 7.097583 3.775255 35 H 2.118737 4.261010 4.330079 9.797716 5.699552 36 H 3.489918 1.080586 2.214891 6.603708 2.938924 37 H 4.826189 2.738204 2.728272 4.581821 2.162382 38 H 6.863470 5.067057 4.646696 2.673227 3.406842 39 H 6.182874 5.881437 4.632027 2.674419 3.407154 40 H 3.778452 4.032859 2.685236 4.591847 2.151397 41 H 4.886260 7.128788 6.269239 9.755598 6.899045 42 H 7.638087 10.050613 9.624048 13.922548 10.612539 43 H 6.513910 8.773879 8.661449 13.618663 9.866638 44 H 3.379848 5.136013 5.003907 9.876008 6.124086 45 H 2.551912 3.918846 3.530735 8.121784 4.475407 46 H 2.763978 4.793450 4.183915 8.566042 5.079269 47 H 2.689683 4.480798 4.392782 9.428156 5.578144 48 H 3.434282 5.703980 5.399762 10.234442 6.521949 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426822 1.400862 0.000000 25 C 2.414528 2.788912 2.410298 1.385655 0.000000 26 C 8.032254 9.073202 9.026368 7.917265 6.706577 27 C 8.697560 9.605105 9.358694 8.136137 7.051323 28 C 10.080353 10.988216 10.717689 9.473449 8.413015 29 C 10.841530 11.849046 11.704907 10.515433 9.373681 30 C 10.323885 11.431275 11.449935 10.355105 9.124457 31 C 8.970088 10.101230 10.181090 9.138481 7.876130 32 H 7.917235 8.365084 8.089087 7.319475 6.812133 33 H 9.096742 10.059813 10.113526 9.206198 8.149331 34 H 5.106748 6.000215 5.844639 4.726411 3.533580 35 H 6.800755 8.070078 8.397957 7.541052 6.166344 36 H 2.928516 4.248983 5.272022 5.286251 4.290064 37 H 1.085087 2.132821 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158354 3.409018 3.873519 39 H 3.873716 3.409325 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394009 2.142933 1.084233 41 H 8.249608 9.042505 8.664808 7.390214 6.406709 42 H 11.918942 12.915468 12.742526 11.532534 10.412692 43 H 11.054220 12.213817 12.315567 11.266707 10.003444 44 H 7.090876 8.248167 8.557976 7.779320 6.543227 45 H 5.418978 6.518627 6.814166 6.092885 4.902395 46 H 6.434517 7.421075 7.300057 6.144444 4.914854 47 H 6.773545 7.929197 8.084595 7.121585 5.810548 48 H 7.826555 8.928639 8.928152 7.816277 6.534874 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395956 2.380279 2.723385 2.395500 1.384939 32 H 5.626324 5.611823 6.434451 7.199668 7.211733 33 H 3.139081 3.651106 4.059726 4.058429 3.593000 34 H 3.193685 3.609096 4.993778 5.875526 5.632160 35 H 2.761127 4.038796 4.995883 5.052050 4.099011 36 H 7.294960 8.307921 9.595262 10.023949 9.208585 37 H 8.336542 9.142955 10.512595 11.160011 10.517948 38 H 10.052536 10.629932 12.015191 12.846584 12.382717 39 H 8.139591 8.173561 9.456775 10.591360 10.572974 40 H 5.885279 6.113554 7.452919 8.462775 8.305575 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411440 3.870182 3.380227 2.164331 1.084429 44 H 2.738362 3.986807 4.924684 4.980567 4.046572 45 H 3.459715 4.486825 5.711446 6.134234 5.429871 46 H 3.321291 3.651944 4.734078 5.439957 5.222887 47 H 4.004645 4.723694 5.636628 5.958195 5.404402 48 H 2.663038 3.187346 3.924798 4.234171 3.847350 31 32 33 34 35 31 C 0.000000 32 H 6.474751 0.000000 33 H 3.096634 4.161173 0.000000 34 H 4.431781 5.006257 4.955042 0.000000 35 H 2.827930 7.117712 4.774115 3.479570 0.000000 36 H 7.848881 8.734539 8.544538 5.221371 5.204330 37 H 9.140950 8.379657 9.278478 5.636669 6.814509 38 H 11.036720 9.124267 10.903859 7.024778 8.939325 39 H 9.433584 7.367212 9.477059 5.013435 8.079077 40 H 7.116480 6.442433 7.555925 2.745146 5.623862 41 H 3.368759 5.269182 4.209883 3.169421 4.519594 42 H 3.389588 7.981392 4.825444 6.929591 6.059130 43 H 2.135596 8.002047 4.102809 6.553201 4.570975 44 H 2.802974 5.152988 2.684247 3.639718 2.561263 45 H 4.102919 4.594119 3.789916 2.552693 3.023434 46 H 4.246933 7.399139 6.235495 2.645295 3.062039 47 H 4.425973 8.583119 6.822662 3.878725 2.513589 48 H 3.064511 7.871970 5.722024 3.742023 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306231 0.000000 38 H 4.708673 2.457352 0.000000 39 H 6.300852 4.958543 4.304358 0.000000 40 H 4.762386 4.299319 4.957738 2.473261 0.000000 41 H 8.205808 8.805916 10.089079 7.325655 5.423833 42 H 11.086978 12.243191 13.918275 11.567058 9.481674 43 H 9.720083 11.164964 13.133963 11.536911 9.226420 44 H 6.026948 7.105334 9.057743 8.292712 6.097778 45 H 4.824254 5.524344 7.339438 6.662754 4.587138 46 H 5.804903 6.869975 8.446134 6.371984 4.036506 47 H 5.371492 6.958558 8.857936 7.541269 5.154900 48 H 6.700660 8.106386 9.918051 8.081855 5.697035 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953017 2.522812 0.000000 44 H 4.472758 5.980392 4.525140 0.000000 45 H 4.562843 7.193157 6.080591 1.772827 0.000000 46 H 3.490849 6.395496 6.058333 4.762408 4.401567 47 H 4.892009 6.872570 5.984578 4.908076 4.821359 48 H 3.550086 5.131423 4.545187 4.413758 4.734833 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305668 0.0724292 0.0656209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9870394840 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 42. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 2422 2214. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1021. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 2856 2396. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 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 -0.000000022 0.000000042 -0.000000036 2 9 0.000000202 0.000000699 0.000000396 3 9 0.000000088 0.000000871 0.000000182 4 8 0.000000029 0.000000135 -0.000000204 5 7 0.000000167 0.000000045 0.000000401 6 7 0.000000306 -0.000000289 0.000000719 7 7 0.000000125 -0.000000070 0.000000755 8 7 -0.000000087 -0.000000058 -0.000000293 9 7 -0.000000389 -0.000001528 -0.000000747 10 6 0.000000295 -0.000000331 0.000000485 11 6 0.000000406 0.000000275 0.000000703 12 6 0.000000280 0.000000034 0.000000283 13 6 0.000000158 0.000000327 0.000000197 14 6 0.000000048 0.000000246 -0.000000025 15 6 -0.000000159 0.000000494 -0.000000245 16 6 -0.000000176 0.000000053 -0.000000224 17 6 -0.000000116 -0.000000171 -0.000000391 18 6 -0.000000224 -0.000000477 0.000000004 19 6 -0.000000570 -0.000001188 -0.000000884 20 6 -0.000000189 -0.000000531 -0.000000429 21 6 -0.000000225 -0.000000827 -0.000000444 22 6 -0.000000089 -0.000001096 -0.000000579 23 6 -0.000000275 -0.000001098 -0.000000465 24 6 -0.000000406 -0.000000822 -0.000000504 25 6 -0.000000150 -0.000000630 -0.000000424 26 6 0.000000165 0.000000530 0.000000178 27 6 0.000000153 0.000000545 0.000000124 28 6 0.000000107 0.000000824 0.000000189 29 6 0.000000253 0.000001011 0.000000381 30 6 0.000000252 0.000000949 0.000000448 31 6 0.000000094 0.000000786 0.000000241 32 1 0.000000283 -0.000000442 0.000000661 33 1 0.000000386 0.000000319 0.000000824 34 1 -0.000000109 -0.000000053 0.000000069 35 1 0.000000073 0.000000508 0.000000068 36 1 -0.000000121 -0.000000400 -0.000000276 37 1 -0.000000190 -0.000000784 -0.000000326 38 1 -0.000000293 -0.000001208 -0.000000533 39 1 -0.000000359 -0.000000847 -0.000000638 40 1 -0.000000245 -0.000000445 -0.000000475 41 1 0.000000017 0.000000443 0.000000066 42 1 0.000000254 0.000001182 0.000000445 43 1 0.000000286 0.000001108 0.000000542 44 1 0.000000226 0.000000216 0.000000452 45 1 0.000000100 -0.000000042 0.000000348 46 1 -0.000000141 0.000000426 -0.000000386 47 1 -0.000000150 0.000000554 -0.000000408 48 1 -0.000000066 0.000000716 -0.000000227 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001528 RMS 0.000000483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000252 RMS 0.000000058 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= -5.46D-12 DEPred=-1.09D-11 R= 5.02D-01 Trust test= 5.02D-01 RLast= 7.25D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 0 0 0 1 -1 1 -1 1 0 -1 1 ITU= 0 Eigenvalues --- 0.00204 0.00295 0.00326 0.00408 0.00736 Eigenvalues --- 0.00934 0.00961 0.01284 0.01399 0.01639 Eigenvalues --- 0.01804 0.01901 0.02042 0.02077 0.02078 Eigenvalues --- 0.02139 0.02150 0.02170 0.02185 0.02193 Eigenvalues --- 0.02198 0.02210 0.02220 0.02230 0.02237 Eigenvalues --- 0.02245 0.02262 0.02270 0.02298 0.02409 Eigenvalues --- 0.02442 0.02499 0.03185 0.04540 0.04741 Eigenvalues --- 0.04871 0.05020 0.05416 0.05546 0.05602 Eigenvalues --- 0.05660 0.05906 0.06325 0.06703 0.07203 Eigenvalues --- 0.07403 0.08499 0.08624 0.09767 0.12660 Eigenvalues --- 0.15020 0.15329 0.15773 0.15884 0.15953 Eigenvalues --- 0.15980 0.16001 0.16001 0.16006 0.16008 Eigenvalues --- 0.16021 0.16046 0.16136 0.16792 0.18160 Eigenvalues --- 0.19023 0.19355 0.20536 0.21765 0.22114 Eigenvalues --- 0.22288 0.22911 0.23100 0.23421 0.23852 Eigenvalues --- 0.24224 0.24518 0.24742 0.24927 0.24991 Eigenvalues --- 0.25037 0.25200 0.25745 0.25922 0.26608 Eigenvalues --- 0.27419 0.27947 0.29497 0.29863 0.30649 Eigenvalues --- 0.32366 0.33456 0.34455 0.34496 0.34560 Eigenvalues --- 0.34625 0.34693 0.34805 0.34938 0.35338 Eigenvalues --- 0.35419 0.35457 0.35468 0.35495 0.35501 Eigenvalues --- 0.35661 0.35863 0.35977 0.36551 0.36915 Eigenvalues --- 0.39755 0.40616 0.41136 0.41843 0.42422 Eigenvalues --- 0.42953 0.44001 0.45497 0.45884 0.46720 Eigenvalues --- 0.46918 0.47014 0.47410 0.47664 0.47690 Eigenvalues --- 0.48081 0.48258 0.49228 0.51398 0.52291 Eigenvalues --- 0.52637 0.54117 0.54343 0.56516 0.59520 Eigenvalues --- 0.63281 0.68211 1.26498 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-6.06168209D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.04009287D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003317 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 0.00000 0.00000 0.00000 0.00000 3.27903 R2 3.23777 -0.00000 0.00000 0.00000 0.00000 3.23777 R3 2.55707 0.00000 0.00000 0.00000 0.00000 2.55707 R4 2.53667 -0.00000 0.00000 -0.00000 -0.00000 2.53667 R5 2.64916 -0.00000 0.00000 -0.00000 -0.00000 2.64916 R6 1.84578 0.00000 0.00000 0.00000 0.00000 1.84578 R7 2.54818 0.00000 0.00000 0.00000 0.00000 2.54818 R8 2.54156 -0.00000 0.00000 0.00000 0.00000 2.54156 R9 2.72919 -0.00000 0.00000 -0.00000 -0.00000 2.72919 R10 2.49586 0.00000 0.00000 -0.00000 -0.00000 2.49586 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49618 -0.00000 0.00000 -0.00000 -0.00000 2.49618 R13 2.46433 0.00000 0.00000 -0.00000 -0.00000 2.46433 R14 2.60306 0.00000 0.00000 0.00000 0.00000 2.60306 R15 2.19649 0.00000 0.00000 0.00000 0.00000 2.19649 R16 2.04433 0.00000 0.00000 0.00000 0.00000 2.04433 R17 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R18 2.93360 0.00000 0.00000 -0.00000 -0.00000 2.93360 R19 2.06229 -0.00000 0.00000 0.00000 0.00000 2.06229 R20 2.06255 0.00000 0.00000 0.00000 0.00000 2.06255 R21 2.95554 0.00000 0.00000 0.00000 0.00000 2.95554 R22 2.87914 0.00000 0.00000 0.00000 0.00000 2.87914 R23 2.89676 0.00000 0.00000 -0.00000 -0.00000 2.89676 R24 2.84058 0.00000 0.00000 -0.00000 -0.00000 2.84058 R25 2.06661 0.00000 0.00000 -0.00000 -0.00000 2.06661 R26 2.06442 0.00000 0.00000 -0.00000 -0.00000 2.06442 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59095 -0.00000 0.00000 -0.00000 -0.00000 2.59094 R30 2.04201 0.00000 0.00000 0.00000 0.00000 2.04201 R31 2.77577 -0.00000 0.00000 -0.00000 -0.00000 2.77577 R32 2.70034 -0.00000 0.00000 -0.00000 -0.00000 2.70034 R33 2.64985 -0.00000 0.00000 -0.00000 -0.00000 2.64985 R34 2.64868 0.00000 0.00000 0.00000 0.00000 2.64868 R35 2.61651 -0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05052 0.00000 0.00000 0.00000 0.00000 2.05052 R37 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64725 -0.00000 0.00000 0.00000 0.00000 2.64725 R40 2.61851 -0.00000 0.00000 -0.00000 -0.00000 2.61851 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 2.63625 0.00000 0.00000 0.00000 0.00000 2.63625 R44 2.63798 0.00000 0.00000 0.00000 0.00000 2.63798 R45 2.61936 0.00000 0.00000 0.00000 0.00000 2.61936 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61876 -0.00000 0.00000 -0.00000 -0.00000 2.61876 R48 2.62818 -0.00000 0.00000 -0.00000 -0.00000 2.62818 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61715 -0.00000 0.00000 -0.00000 -0.00000 2.61715 R51 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56465 0.00000 0.00000 -0.00000 -0.00000 1.56465 A2 1.85758 -0.00000 0.00000 -0.00000 -0.00000 1.85758 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.11036 0.00000 0.00000 0.00000 0.00000 2.11036 A5 2.25826 -0.00000 0.00000 -0.00000 -0.00000 2.25826 A6 1.78747 -0.00000 0.00000 -0.00000 -0.00000 1.78747 A7 1.78454 0.00000 0.00000 0.00000 0.00000 1.78454 A8 1.96018 0.00000 0.00000 -0.00000 -0.00000 1.96018 A9 2.01053 0.00000 0.00000 0.00000 0.00000 2.01053 A10 2.12142 -0.00000 0.00000 -0.00000 -0.00000 2.12142 A11 2.15121 -0.00000 0.00000 -0.00000 -0.00000 2.15121 A12 1.92827 -0.00000 0.00000 -0.00000 -0.00000 1.92827 A13 2.14580 -0.00000 0.00000 -0.00000 -0.00000 2.14580 A14 2.20906 0.00000 0.00000 0.00000 0.00000 2.20906 A15 1.96613 0.00000 0.00000 0.00000 0.00000 1.96613 A16 1.90001 -0.00000 0.00000 -0.00000 -0.00000 1.90001 A17 1.85811 -0.00000 0.00000 0.00000 0.00000 1.85811 A18 1.92877 -0.00000 0.00000 -0.00000 -0.00000 1.92877 A19 1.91261 -0.00000 0.00000 0.00000 0.00000 1.91261 A20 1.89580 0.00000 0.00000 -0.00000 -0.00000 1.89580 A21 1.91772 0.00000 0.00000 0.00000 0.00000 1.91772 A22 1.92664 0.00000 0.00000 -0.00000 -0.00000 1.92664 A23 1.87161 -0.00000 0.00000 0.00000 0.00000 1.87161 A24 1.90814 -0.00000 0.00000 -0.00000 -0.00000 1.90814 A25 1.91361 0.00000 0.00000 -0.00000 -0.00000 1.91361 A26 1.92589 0.00000 0.00000 0.00000 0.00000 1.92589 A27 1.94557 0.00000 0.00000 0.00000 0.00000 1.94557 A28 1.92735 -0.00000 0.00000 -0.00000 -0.00000 1.92735 A29 1.88481 -0.00000 0.00000 -0.00000 -0.00000 1.88481 A30 1.91094 0.00000 0.00000 0.00000 0.00000 1.91094 A31 1.90346 0.00000 0.00000 0.00000 0.00000 1.90346 A32 1.89059 -0.00000 0.00000 0.00000 0.00000 1.89059 A33 1.92333 -0.00000 0.00000 -0.00000 -0.00000 1.92333 A34 1.92668 0.00000 0.00000 0.00000 0.00000 1.92668 A35 1.93064 -0.00000 0.00000 -0.00000 -0.00000 1.93064 A36 1.89681 0.00000 0.00000 0.00000 0.00000 1.89681 A37 1.89567 0.00000 0.00000 -0.00000 -0.00000 1.89567 A38 1.88984 -0.00000 0.00000 0.00000 0.00000 1.88984 A39 1.98237 -0.00000 0.00000 -0.00000 -0.00000 1.98237 A40 2.14282 0.00000 0.00000 0.00000 0.00000 2.14282 A41 2.15772 -0.00000 0.00000 -0.00000 -0.00000 2.15772 A42 1.92753 0.00000 0.00000 -0.00000 -0.00000 1.92753 A43 2.10674 0.00000 0.00000 0.00000 0.00000 2.10675 A44 2.24865 -0.00000 0.00000 -0.00000 -0.00000 2.24865 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08828 -0.00000 0.00000 -0.00000 -0.00000 2.08828 A47 2.20485 0.00000 0.00000 -0.00000 -0.00000 2.20485 A48 2.11523 -0.00000 0.00000 -0.00000 -0.00000 2.11523 A49 2.09293 0.00000 0.00000 -0.00000 -0.00000 2.09293 A50 2.07503 -0.00000 0.00000 0.00000 0.00000 2.07503 A51 2.10856 -0.00000 0.00000 -0.00000 -0.00000 2.10856 A52 2.09844 0.00000 0.00000 -0.00000 -0.00000 2.09844 A53 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A54 2.09029 0.00000 0.00000 -0.00000 -0.00000 2.09029 A55 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A56 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A57 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A58 2.09562 -0.00000 0.00000 -0.00000 -0.00000 2.09562 A59 2.09378 0.00000 0.00000 0.00000 0.00000 2.09379 A60 2.09023 0.00000 0.00000 -0.00000 -0.00000 2.09023 A61 2.09301 -0.00000 0.00000 -0.00000 -0.00000 2.09301 A62 2.09994 -0.00000 0.00000 0.00000 0.00000 2.09994 A63 2.10844 -0.00000 0.00000 -0.00000 -0.00000 2.10844 A64 2.08255 0.00000 0.00000 -0.00000 -0.00000 2.08255 A65 2.09216 0.00000 0.00000 0.00000 0.00000 2.09216 A66 2.09985 -0.00000 0.00000 -0.00000 -0.00000 2.09985 A67 2.14042 0.00000 0.00000 0.00000 0.00000 2.14042 A68 2.04281 -0.00000 0.00000 -0.00000 -0.00000 2.04281 A69 2.09460 -0.00000 0.00000 0.00000 0.00000 2.09460 A70 2.08652 -0.00000 0.00000 -0.00000 -0.00000 2.08652 A71 2.10207 0.00000 0.00000 0.00000 0.00000 2.10207 A72 2.07032 0.00000 0.00000 0.00000 0.00000 2.07032 A73 2.07626 -0.00000 0.00000 -0.00000 -0.00000 2.07626 A74 2.13661 0.00000 0.00000 0.00000 0.00000 2.13661 A75 2.06268 0.00000 0.00000 -0.00000 -0.00000 2.06268 A76 2.10028 -0.00000 0.00000 -0.00000 -0.00000 2.10028 A77 2.12022 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D103 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D104 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D105 -0.01260 -0.00000 0.00000 0.00000 0.00000 -0.01260 D106 3.12607 -0.00000 0.00000 -0.00000 -0.00000 3.12606 D107 -3.13848 -0.00000 0.00000 0.00000 0.00000 -3.13848 D108 0.00019 -0.00000 0.00000 0.00000 0.00000 0.00019 D109 3.14106 -0.00000 0.00000 -0.00000 -0.00000 3.14106 D110 -0.00037 -0.00000 0.00000 -0.00000 -0.00000 -0.00037 D111 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D112 -3.14090 0.00000 0.00000 0.00000 0.00000 -3.14090 D113 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14117 D114 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D115 0.00026 -0.00000 0.00000 0.00000 0.00000 0.00026 D116 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D117 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D120 0.00106 0.00000 0.00000 -0.00000 -0.00000 0.00106 D121 3.13842 -0.00000 0.00000 -0.00000 -0.00000 3.13842 D122 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D123 -0.00389 -0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14058 0.00000 0.00000 0.00000 0.00000 3.14058 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 0.000033 0.000004 NO Predicted change in Energy=-2.187563D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963924 7.975243 6.692538 2 9 0 -2.001262 10.812187 2.800645 3 9 0 2.380803 9.369828 -0.041603 4 8 0 1.081699 8.427953 4.472777 5 7 0 1.113051 11.199955 5.092890 6 7 0 2.115478 10.928004 5.952813 7 7 0 2.702462 12.609322 4.559581 8 7 0 -0.488440 7.381178 6.490044 9 7 0 3.763511 4.213849 11.973991 10 6 0 3.041942 11.797889 5.593166 11 6 0 1.480399 12.199236 4.271094 12 6 0 -0.110832 10.433492 5.113690 13 6 0 -0.055744 9.193705 4.181044 14 6 0 -1.351866 8.340585 4.376918 15 6 0 -1.362339 7.116067 3.454836 16 6 0 -1.474211 7.892834 5.806626 17 6 0 -2.183555 7.277748 8.049045 18 6 0 -0.863938 7.032997 7.768803 19 6 0 2.979732 4.694519 11.262892 20 6 0 0.123598 6.439553 8.679948 21 6 0 -0.114752 6.363694 10.059700 22 6 0 0.815712 5.790203 10.909675 23 6 0 2.015248 5.284734 10.389202 24 6 0 2.268852 5.362378 9.013676 25 6 0 1.328742 5.935213 8.172194 26 6 0 0.065419 9.648016 2.731834 27 6 0 1.181935 9.294134 1.974007 28 6 0 1.294476 9.726232 0.661792 29 6 0 0.328226 10.510809 0.052519 30 6 0 -0.790358 10.871021 0.796340 31 6 0 -0.900853 10.438654 2.107410 32 1 0 3.995469 11.851819 6.101293 33 1 0 0.834150 12.593257 3.499047 34 1 0 0.907121 7.988416 5.327387 35 1 0 -2.211773 8.973371 4.140047 36 1 0 -2.733596 7.070159 8.955703 37 1 0 -1.028436 6.771539 10.479530 38 1 0 0.624316 5.738351 11.976032 39 1 0 3.197514 4.971528 8.611789 40 1 0 1.519868 5.989409 7.106317 41 1 0 1.956962 8.682338 2.418514 42 1 0 0.450744 10.829938 -0.976319 43 1 0 -1.578961 11.482781 0.372263 44 1 0 -0.940230 11.085484 4.834449 45 1 0 -0.254944 10.108830 6.145725 46 1 0 -0.479309 6.499198 3.636942 47 1 0 -2.254888 6.511457 3.634820 48 1 0 -1.362576 7.423904 2.406341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911395 0.000000 3 F 8.709743 5.418604 0.000000 4 O 4.636739 4.240901 4.791078 0.000000 5 N 5.438692 3.886347 5.596390 2.840690 0.000000 6 N 5.921681 5.186243 6.199302 3.083741 1.348438 7 N 7.624442 5.333719 5.636371 4.485337 2.190196 8 N 2.553808 5.260429 7.406058 2.762325 4.370340 9 N 9.343458 12.685462 13.148023 9.012158 10.157764 10 C 7.203587 5.848392 6.171160 4.056389 2.080486 11 C 6.592231 4.025926 5.235994 3.797658 1.344937 12 C 4.083612 3.011198 5.823803 2.419728 1.444226 13 C 4.031100 2.882711 4.878374 1.401877 2.494511 14 C 2.845048 3.002527 5.874989 2.437019 3.842452 15 C 3.712946 3.807557 5.596038 2.954754 5.048655 16 C 1.735187 4.223308 7.158522 2.932266 4.259155 17 C 1.713355 6.330181 9.522014 4.977404 5.915250 18 C 2.540889 6.344949 8.774484 4.073719 5.332217 19 C 8.184029 11.569174 12.247810 7.977889 9.158282 20 C 3.980067 7.628968 9.473486 4.750997 6.042138 21 C 4.696025 8.720199 10.830557 6.075061 7.040321 22 C 6.069950 9.945453 11.627284 6.961475 7.949140 23 C 6.759905 10.211331 11.208181 6.764275 7.990915 24 C 6.292590 9.302475 9.903043 5.605965 7.126412 25 C 4.977758 7.982940 8.964925 4.467714 6.102962 26 C 5.259493 2.373014 3.623582 2.356324 3.013409 27 C 6.418111 3.622230 2.346423 2.646539 3.655725 28 C 7.587478 4.076257 1.342347 4.031676 4.673265 29 C 7.833083 3.615181 2.350270 4.944157 5.147447 30 C 6.919181 2.342432 3.607214 4.794723 4.710786 31 C 5.598933 1.353145 4.065700 3.683530 3.680826 32 H 7.988152 6.923576 6.819282 4.781734 3.122521 33 H 6.778628 3.420458 5.031782 4.284762 2.135278 34 H 4.104729 4.776693 5.736383 0.976743 3.226667 35 H 2.842041 2.284635 6.223756 3.354869 4.113398 36 H 2.448294 7.240430 10.601749 6.041250 6.839097 37 H 4.419991 8.731466 11.360821 6.578560 7.294705 38 H 6.767160 10.808570 12.676609 7.983858 8.800320 39 H 7.118226 9.742174 9.741317 5.792665 7.451237 40 H 4.921294 7.361817 7.953691 3.615802 5.600820 41 H 6.556095 4.511077 2.589298 2.247397 3.768669 42 H 8.866827 4.503122 2.594367 5.988346 6.116442 43 H 7.359812 2.554423 4.507282 5.764140 5.441621 44 H 4.149871 2.310159 6.143991 3.358791 2.072646 45 H 3.491385 3.838475 6.765820 2.722263 2.042162 46 H 4.205792 4.649474 5.472883 2.618294 5.172283 47 H 3.463386 4.388217 6.570845 3.938013 5.954074 48 H 4.608662 3.470426 4.877699 3.354513 5.254031 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432717 6.421996 0.000000 9 N 9.167904 11.250923 7.627892 0.000000 10 C 1.320751 1.357191 5.724974 9.937467 0.000000 11 C 2.201712 1.320921 5.658069 11.327561 2.085035 12 C 2.430046 3.599429 3.369504 10.037839 3.468639 13 C 3.295628 4.406521 2.967147 10.005783 4.286201 14 C 4.604417 5.890081 2.476140 10.045524 5.721693 15 C 5.732884 6.922349 3.169616 10.357278 6.774187 16 C 4.703137 6.422225 1.304069 8.888478 5.974166 17 C 6.016664 8.029645 2.305341 7.756305 7.332724 18 C 5.229322 7.356202 1.377481 6.858898 6.534026 19 C 8.234088 10.375710 6.482780 1.162331 9.088869 20 C 5.617031 7.854553 2.461083 5.390124 6.837889 21 C 6.532485 8.786118 3.730598 4.829831 7.710066 22 C 7.256506 9.507045 4.874952 3.508159 8.325483 23 C 7.179003 9.386497 5.085957 2.591288 8.153358 24 C 6.353629 8.517346 4.248168 3.509500 7.328940 25 C 5.520197 7.712445 2.867507 4.831651 6.630039 26 C 4.026887 4.366232 4.423738 11.341231 4.654983 27 C 4.401356 4.470756 5.181133 11.509714 4.777732 28 C 5.487550 5.048504 6.530435 12.823742 5.627064 29 C 6.179142 5.509479 7.204391 13.913101 6.302349 30 C 5.919151 5.420651 6.684940 13.783887 6.209279 31 C 4.911705 4.869170 5.359638 12.563992 5.435407 32 H 2.099964 2.150013 6.343753 9.637477 1.081812 33 H 3.230455 2.148390 6.153135 12.272747 3.145201 34 H 3.239207 5.016527 1.915229 8.159882 4.374950 35 H 5.082501 6.127467 3.320759 10.942017 6.139298 36 H 6.885770 8.919582 3.349169 7.712391 8.186265 37 H 6.903010 9.112908 4.071763 5.633644 8.106092 38 H 8.089204 10.321467 5.833796 3.489793 9.127097 39 H 6.612153 8.660333 4.888197 3.492683 7.465621 40 H 5.106373 7.190803 2.519943 5.646308 6.192317 41 H 4.190395 4.534439 4.924466 10.702250 4.578455 42 H 7.126980 6.235594 8.277837 14.915012 7.128069 43 H 6.715594 6.093711 7.445780 14.696241 6.979246 44 H 3.257743 3.958136 4.082523 10.968939 4.115929 45 H 2.515385 4.185040 2.759196 9.212354 3.745357 46 H 5.631208 6.950435 2.986329 9.629679 6.655986 47 H 6.631673 7.912930 3.468293 10.537642 7.735496 48 H 6.078902 6.931777 4.176430 11.319061 6.977634 11 12 13 14 15 11 C 0.000000 12 C 2.521871 0.000000 13 C 3.376545 1.552397 0.000000 14 C 4.787704 2.542295 1.564006 0.000000 15 C 5.880990 3.914509 2.559521 1.532902 0.000000 16 C 5.443590 2.965453 2.519292 1.503169 2.479274 17 C 7.205450 4.782386 4.812474 3.912269 4.669828 18 C 6.664826 4.379516 4.265425 3.667798 4.343456 19 C 10.366003 8.961031 8.922408 8.914773 9.256522 20 C 7.379217 5.359543 5.278035 4.930212 5.474255 21 C 8.372933 6.405176 6.524649 6.142683 6.763635 22 C 9.251393 7.484121 7.590635 7.340284 7.878861 23 C 9.248116 7.672089 7.623010 7.538119 7.927629 24 C 8.358012 6.825612 6.590686 6.593849 6.867435 25 C 7.381028 5.626841 5.335153 5.232169 5.557859 26 C 3.298517 2.514215 1.523577 2.534635 2.995328 27 C 3.715549 3.581479 2.532380 3.619860 3.661989 28 C 4.379198 4.721706 3.806811 4.767106 4.655397 29 C 4.687714 5.080768 4.350507 5.121817 5.094904 30 C 4.358257 4.392346 3.848281 4.420287 4.636211 31 C 3.667634 3.108357 2.562043 3.123455 3.614984 32 H 3.129842 4.455190 5.212030 6.625424 7.624775 33 H 1.081178 2.857384 3.579662 4.861537 5.901366 34 H 4.378973 2.657121 1.921960 2.475972 3.068857 35 H 4.904642 2.737497 2.167647 1.093602 2.154212 36 H 8.124700 5.740380 5.871772 4.948579 5.669390 37 H 8.619676 6.560803 6.817913 6.309389 7.041059 38 H 10.091679 8.347247 8.553584 8.271847 8.857521 39 H 8.604062 7.281133 6.931231 7.069762 7.210094 40 H 6.826566 5.136109 4.615982 4.607006 4.786417 41 H 4.003465 3.821817 2.723783 3.860115 3.813782 42 H 5.520010 6.128683 5.434352 6.172798 6.059311 43 H 5.007382 5.073219 4.697539 5.095315 5.349522 44 H 2.723464 1.091316 2.188169 2.813050 4.223480 45 H 3.300826 1.091453 2.176489 2.731045 4.174187 46 H 6.060778 4.218440 2.781335 2.167862 1.092443 47 H 6.834328 4.708120 3.511275 2.170683 1.092973 48 H 5.862048 4.237243 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735481 6.607679 5.696572 0.000000 20 C 3.594579 2.534476 1.468873 4.227794 0.000000 21 C 4.719643 3.026248 2.501490 3.716134 1.402242 22 C 5.975443 4.403589 3.772379 2.451177 2.423296 23 C 6.322856 5.203690 4.267625 1.428957 2.798838 24 C 5.540658 4.941972 3.762319 2.451603 2.423591 25 C 4.157491 3.762153 2.485095 3.717190 1.401621 26 C 3.860761 6.240897 5.750920 10.286365 6.758526 27 C 4.869058 7.231765 6.548129 10.520072 7.364669 28 C 6.123422 8.524276 7.900751 11.855022 8.744372 29 C 6.573608 8.983660 8.547366 12.904734 9.541987 30 C 5.868579 8.213059 7.959339 12.724444 9.089802 31 C 4.527045 6.851254 6.606908 11.483766 7.761479 32 H 6.758535 7.930713 7.043825 8.882611 7.136769 33 H 5.722537 7.619952 7.213238 11.281439 8.075561 34 H 2.430956 4.179085 3.163856 7.097584 3.775255 35 H 2.118737 4.261009 4.330078 9.797715 5.699552 36 H 3.489918 1.080586 2.214890 6.603704 2.938923 37 H 4.826183 2.738212 2.728271 4.581821 2.162382 38 H 6.863467 5.067061 4.646696 2.673227 3.406842 39 H 6.182878 5.881432 4.632026 2.674418 3.407154 40 H 3.778456 4.032852 2.685236 4.591847 2.151397 41 H 4.886263 7.128789 6.269241 9.755602 6.899048 42 H 7.638088 10.050612 9.624049 13.922551 10.612540 43 H 6.513909 8.773872 8.661446 13.618664 9.866635 44 H 3.379835 5.135985 5.003889 9.876003 6.124073 45 H 2.551909 3.918826 3.530723 8.121779 4.475397 46 H 2.763979 4.793459 4.183916 8.566034 5.079268 47 H 2.689684 4.480812 4.392786 9.428149 5.578144 48 H 3.434282 5.703988 5.399763 10.234436 6.521948 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788973 2.426822 1.400862 0.000000 25 C 2.414528 2.788912 2.410298 1.385654 0.000000 26 C 8.032238 9.073189 9.026370 7.917282 6.706595 27 C 8.697546 9.605094 9.358697 8.136156 7.051343 28 C 10.080340 10.988205 10.717692 9.473468 8.413034 29 C 10.841515 11.849034 11.704910 10.515451 9.373699 30 C 10.323869 11.431261 11.449936 10.355121 9.124473 31 C 8.970070 10.101216 10.181091 9.138496 7.876146 32 H 7.917223 8.365082 8.089131 7.319565 6.812217 33 H 9.096704 10.059786 10.113542 9.206254 8.149385 34 H 5.106734 6.000204 5.844640 4.726427 3.533601 35 H 6.800750 8.070074 8.397957 7.541056 6.166349 36 H 2.928523 4.248986 5.272019 5.286243 4.290056 37 H 1.085087 2.132822 3.388622 3.873832 3.402870 38 H 2.146999 1.084637 2.158353 3.409019 3.873519 39 H 3.873717 3.409324 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394010 2.142933 1.084233 41 H 8.249595 9.042495 8.664812 7.390235 6.406730 42 H 11.918928 12.915456 12.742528 11.532551 10.412709 43 H 11.054203 12.213803 12.315567 11.266722 10.003459 44 H 7.090836 8.248134 8.557969 7.779338 6.543246 45 H 5.418939 6.518595 6.814160 6.092906 4.902420 46 H 6.434523 7.421078 7.300051 6.144429 4.914839 47 H 6.773559 7.929207 8.084590 7.121566 5.810527 48 H 7.826558 8.928640 8.928147 7.816267 6.534865 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395957 2.380279 2.723385 2.395500 1.384939 32 H 5.626305 5.611793 6.434412 7.199629 7.211701 33 H 3.139109 3.651152 4.059772 4.058460 3.593013 34 H 3.193686 3.609097 4.993778 5.875526 5.632160 35 H 2.761126 4.038796 4.995883 5.052049 4.099009 36 H 7.294956 8.307920 9.595262 10.023947 9.208579 37 H 8.336512 9.142929 10.512569 11.159983 10.517918 38 H 10.052514 10.629912 12.015171 12.846563 12.382694 39 H 8.139621 8.173594 9.456808 10.591390 10.573002 40 H 5.885315 6.113593 7.452956 8.462809 8.305606 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411440 3.870182 3.380227 2.164331 1.084429 44 H 2.738363 3.986809 4.924687 4.980571 4.046576 45 H 3.459716 4.486823 5.711445 6.134234 5.429873 46 H 3.321296 3.651952 4.734087 5.439965 5.222893 47 H 4.004649 4.723700 5.636635 5.958202 5.404407 48 H 2.663042 3.187352 3.924805 4.234179 3.847357 31 32 33 34 35 31 C 0.000000 32 H 6.474729 0.000000 33 H 3.096644 4.161173 0.000000 34 H 4.431781 5.006267 4.955069 0.000000 35 H 2.827928 7.117711 4.774107 3.479571 0.000000 36 H 7.848874 8.734544 8.544502 5.221369 5.204330 37 H 9.140919 8.379608 9.278403 5.636643 6.814498 38 H 11.036697 9.124238 10.903808 7.024760 8.939318 39 H 9.433611 7.367342 9.477150 5.013463 8.079084 40 H 7.116512 6.442557 7.556018 2.745193 5.623871 41 H 3.368759 5.269154 4.209933 3.169421 4.519594 42 H 3.389588 7.981348 4.825474 6.929591 6.059129 43 H 2.135596 8.002016 4.102809 6.553201 4.570973 44 H 2.802977 5.152989 2.684232 3.639715 2.561257 45 H 4.102922 4.594127 3.789908 2.552691 3.023440 46 H 4.246938 7.399137 6.235522 2.645290 3.062039 47 H 4.425976 8.583119 6.822674 3.878723 2.513590 48 H 3.064517 7.871960 5.722047 3.742019 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306251 0.000000 38 H 4.708681 2.457353 0.000000 39 H 6.300841 4.958543 4.304358 0.000000 40 H 4.762374 4.299319 4.957738 2.473262 0.000000 41 H 8.205809 8.805891 10.089061 7.325690 5.423875 42 H 11.086976 12.243164 13.918254 11.567088 9.481706 43 H 9.720075 11.164933 13.133940 11.536937 9.226450 44 H 6.026918 7.105268 9.057696 8.292749 6.097824 45 H 4.824233 5.524280 7.339392 6.662793 4.587192 46 H 5.804914 6.869987 8.446141 6.371962 4.036478 47 H 5.371509 6.958584 8.857953 7.541239 5.154863 48 H 6.700669 8.106393 9.918055 8.081841 5.697020 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953017 2.522813 0.000000 44 H 4.472759 5.980396 4.525144 0.000000 45 H 4.562840 7.193157 6.080594 1.772827 0.000000 46 H 3.490857 6.395505 6.058339 4.762404 4.401565 47 H 4.892015 6.872578 5.984582 4.908071 4.821360 48 H 3.550090 5.131432 4.545194 4.413757 4.734836 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305670 0.0724290 0.0656209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9868627634 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= 0.000027 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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1900. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 1363 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2747. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3130 1504. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 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 -0.000000040 0.000000029 -0.000000134 2 9 0.000000246 0.000000676 0.000000393 3 9 0.000000135 0.000000839 0.000000148 4 8 0.000000031 0.000000170 -0.000000075 5 7 0.000000267 -0.000000093 0.000000622 6 7 0.000000046 -0.000000081 0.000000338 7 7 0.000000605 0.000000001 0.000000813 8 7 -0.000000136 -0.000000132 -0.000000255 9 7 -0.000000480 -0.000001474 -0.000000836 10 6 0.000000279 -0.000000287 0.000000659 11 6 0.000000185 -0.000000049 0.000000741 12 6 0.000000195 0.000000160 0.000000346 13 6 -0.000000001 0.000000368 0.000000003 14 6 -0.000000004 0.000000266 -0.000000102 15 6 -0.000000068 0.000000578 -0.000000259 16 6 -0.000000019 0.000000110 0.000000049 17 6 -0.000000166 -0.000000289 -0.000000186 18 6 -0.000000061 -0.000000232 -0.000000465 19 6 -0.000000234 -0.000001377 -0.000000547 20 6 -0.000000192 -0.000000619 -0.000000416 21 6 -0.000000225 -0.000000800 -0.000000377 22 6 -0.000000341 -0.000001068 -0.000000519 23 6 -0.000000313 -0.000001064 -0.000000628 24 6 -0.000000270 -0.000000798 -0.000000555 25 6 -0.000000330 -0.000000552 -0.000000526 26 6 0.000000117 0.000000502 0.000000207 27 6 0.000000042 0.000000581 0.000000198 28 6 0.000000125 0.000000796 0.000000275 29 6 0.000000245 0.000001004 0.000000337 30 6 0.000000203 0.000000974 0.000000465 31 6 0.000000199 0.000000707 0.000000403 32 1 0.000000287 -0.000000417 0.000000640 33 1 0.000000338 0.000000353 0.000000686 34 1 -0.000000036 -0.000000138 0.000000033 35 1 0.000000035 0.000000457 0.000000057 36 1 -0.000000191 -0.000000398 -0.000000289 37 1 -0.000000210 -0.000000846 -0.000000344 38 1 -0.000000299 -0.000001262 -0.000000514 39 1 -0.000000315 -0.000000808 -0.000000646 40 1 -0.000000215 -0.000000374 -0.000000462 41 1 0.000000031 0.000000427 0.000000027 42 1 0.000000241 0.000001192 0.000000417 43 1 0.000000290 0.000001118 0.000000519 44 1 0.000000229 0.000000246 0.000000491 45 1 0.000000181 -0.000000095 0.000000254 46 1 -0.000000170 0.000000417 -0.000000383 47 1 -0.000000168 0.000000557 -0.000000391 48 1 -0.000000067 0.000000723 -0.000000212 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001474 RMS 0.000000481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000228 RMS 0.000000056 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= -6.37D-12 DEPred=-2.19D-11 R= 2.91D-01 Trust test= 2.91D-01 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 0 0 0 1 -1 1 -1 1 0 -1 ITU= 1 0 Eigenvalues --- 0.00200 0.00319 0.00336 0.00414 0.00717 Eigenvalues --- 0.00927 0.00955 0.01275 0.01416 0.01640 Eigenvalues --- 0.01804 0.01901 0.02041 0.02077 0.02078 Eigenvalues --- 0.02139 0.02148 0.02168 0.02185 0.02193 Eigenvalues --- 0.02199 0.02211 0.02219 0.02231 0.02237 Eigenvalues --- 0.02245 0.02262 0.02270 0.02295 0.02404 Eigenvalues --- 0.02443 0.02498 0.03180 0.04534 0.04744 Eigenvalues --- 0.04843 0.05022 0.05407 0.05540 0.05598 Eigenvalues --- 0.05697 0.05862 0.06291 0.06708 0.07223 Eigenvalues --- 0.07381 0.08505 0.08615 0.09765 0.12673 Eigenvalues --- 0.15039 0.15334 0.15702 0.15878 0.15953 Eigenvalues --- 0.15981 0.16001 0.16001 0.16006 0.16008 Eigenvalues --- 0.16021 0.16048 0.16140 0.16805 0.18019 Eigenvalues --- 0.19020 0.19352 0.20604 0.21653 0.22103 Eigenvalues --- 0.22232 0.22899 0.23107 0.23425 0.23860 Eigenvalues --- 0.24240 0.24508 0.24747 0.24926 0.24992 Eigenvalues --- 0.25039 0.25213 0.25745 0.25924 0.26630 Eigenvalues --- 0.27441 0.27979 0.29500 0.29883 0.30672 Eigenvalues --- 0.32345 0.33451 0.34456 0.34492 0.34560 Eigenvalues --- 0.34635 0.34691 0.34809 0.34945 0.35338 Eigenvalues --- 0.35419 0.35457 0.35467 0.35494 0.35501 Eigenvalues --- 0.35661 0.35864 0.35976 0.36547 0.36859 Eigenvalues --- 0.39725 0.40560 0.41186 0.41854 0.42420 Eigenvalues --- 0.42971 0.43945 0.45501 0.45854 0.46722 Eigenvalues --- 0.46911 0.46992 0.47321 0.47654 0.47682 Eigenvalues --- 0.48083 0.48266 0.49301 0.51235 0.52174 Eigenvalues --- 0.52751 0.54103 0.54305 0.56511 0.59532 Eigenvalues --- 0.63289 0.68135 1.26457 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-6.31517596D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00172524D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003286 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 -0.00000 0.00000 -0.00000 -0.00000 3.27903 R2 3.23777 -0.00000 0.00000 -0.00000 -0.00000 3.23777 R3 2.55707 -0.00000 0.00000 -0.00000 -0.00000 2.55707 R4 2.53667 0.00000 0.00000 0.00000 0.00000 2.53667 R5 2.64916 0.00000 0.00000 0.00000 0.00000 2.64916 R6 1.84578 0.00000 0.00000 -0.00000 -0.00000 1.84578 R7 2.54818 -0.00000 0.00000 -0.00000 -0.00000 2.54818 R8 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R9 2.72919 -0.00000 0.00000 0.00000 0.00000 2.72919 R10 2.49586 -0.00000 0.00000 0.00000 0.00000 2.49586 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49618 0.00000 0.00000 0.00000 0.00000 2.49618 R13 2.46433 -0.00000 0.00000 0.00000 0.00000 2.46433 R14 2.60306 -0.00000 0.00000 -0.00000 -0.00000 2.60306 R15 2.19649 -0.00000 0.00000 0.00000 0.00000 2.19649 R16 2.04433 0.00000 0.00000 0.00000 0.00000 2.04433 R17 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R18 2.93360 0.00000 0.00000 0.00000 0.00000 2.93361 R19 2.06229 0.00000 0.00000 -0.00000 -0.00000 2.06229 R20 2.06255 -0.00000 0.00000 -0.00000 -0.00000 2.06255 R21 2.95554 -0.00000 0.00000 -0.00000 -0.00000 2.95554 R22 2.87914 -0.00000 0.00000 -0.00000 -0.00000 2.87914 R23 2.89676 -0.00000 0.00000 0.00000 0.00000 2.89676 R24 2.84058 0.00000 0.00000 0.00000 0.00000 2.84058 R25 2.06661 0.00000 0.00000 0.00000 0.00000 2.06661 R26 2.06442 -0.00000 0.00000 0.00000 0.00000 2.06442 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06500 -0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59094 0.00000 0.00000 0.00000 0.00000 2.59095 R30 2.04201 0.00000 0.00000 -0.00000 -0.00000 2.04201 R31 2.77577 -0.00000 0.00000 0.00000 0.00000 2.77577 R32 2.70034 0.00000 0.00000 0.00000 0.00000 2.70034 R33 2.64985 0.00000 0.00000 0.00000 0.00000 2.64985 R34 2.64868 -0.00000 0.00000 -0.00000 -0.00000 2.64868 R35 2.61651 0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05052 0.00000 0.00000 -0.00000 -0.00000 2.05052 R37 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R38 2.04967 0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64725 0.00000 0.00000 -0.00000 -0.00000 2.64725 R40 2.61851 0.00000 0.00000 0.00000 0.00000 2.61851 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 2.63625 -0.00000 0.00000 -0.00000 -0.00000 2.63625 R44 2.63798 -0.00000 0.00000 -0.00000 -0.00000 2.63798 R45 2.61936 -0.00000 0.00000 -0.00000 -0.00000 2.61936 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61876 0.00000 0.00000 0.00000 0.00000 2.61876 R48 2.62818 0.00000 0.00000 0.00000 0.00000 2.62818 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61715 0.00000 0.00000 0.00000 0.00000 2.61715 R51 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56465 -0.00000 0.00000 0.00000 0.00000 1.56465 A2 1.85758 0.00000 0.00000 0.00000 0.00000 1.85758 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.11036 -0.00000 0.00000 -0.00000 -0.00000 2.11036 A5 2.25826 0.00000 0.00000 0.00000 0.00000 2.25826 A6 1.78747 0.00000 0.00000 0.00000 0.00000 1.78747 A7 1.78454 -0.00000 0.00000 0.00000 0.00000 1.78454 A8 1.96018 -0.00000 0.00000 0.00000 0.00000 1.96018 A9 2.01053 -0.00000 0.00000 -0.00000 -0.00000 2.01053 A10 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A11 2.15121 -0.00000 0.00000 0.00000 0.00000 2.15121 A12 1.92827 -0.00000 0.00000 -0.00000 -0.00000 1.92827 A13 2.14580 0.00000 0.00000 0.00000 0.00000 2.14580 A14 2.20906 -0.00000 0.00000 -0.00000 -0.00000 2.20906 A15 1.96613 -0.00000 0.00000 -0.00000 -0.00000 1.96613 A16 1.90001 0.00000 0.00000 0.00000 0.00000 1.90001 A17 1.85811 -0.00000 0.00000 -0.00000 -0.00000 1.85811 A18 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A19 1.91261 0.00000 0.00000 -0.00000 -0.00000 1.91261 A20 1.89580 -0.00000 0.00000 0.00000 0.00000 1.89580 A21 1.91772 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000195 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.364000D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963930 7.975234 6.692538 2 9 0 -2.001262 10.812197 2.800647 3 9 0 2.380786 9.369806 -0.041612 4 8 0 1.081694 8.427958 4.472778 5 7 0 1.113063 11.199951 5.092889 6 7 0 2.115471 10.928006 5.952836 7 7 0 2.702500 12.609286 4.559577 8 7 0 -0.488441 7.381190 6.490048 9 7 0 3.763521 4.213867 11.973991 10 6 0 3.041952 11.797872 5.593186 11 6 0 1.480437 12.199208 4.271078 12 6 0 -0.110829 10.433502 5.113687 13 6 0 -0.055748 9.193712 4.181044 14 6 0 -1.351872 8.340596 4.376922 15 6 0 -1.362352 7.116078 3.454841 16 6 0 -1.474214 7.892843 5.806631 17 6 0 -2.183561 7.277736 8.049043 18 6 0 -0.863940 7.032998 7.768804 19 6 0 2.979741 4.694533 11.262892 20 6 0 0.123598 6.439556 8.679948 21 6 0 -0.114775 6.363647 10.059694 22 6 0 0.815691 5.790158 10.909669 23 6 0 2.015254 5.284744 10.389202 24 6 0 2.268880 5.362438 9.013683 25 6 0 1.328766 5.935269 8.172202 26 6 0 0.065413 9.648017 2.731832 27 6 0 1.181924 9.294127 1.974003 28 6 0 1.294463 9.726219 0.661786 29 6 0 0.328215 10.510799 0.052514 30 6 0 -0.790364 10.871020 0.796337 31 6 0 -0.900857 10.438657 2.107409 32 1 0 3.995472 11.851801 6.101329 33 1 0 0.834207 12.593220 3.499010 34 1 0 0.907116 7.988422 5.327387 35 1 0 -2.211778 8.973384 4.140055 36 1 0 -2.733604 7.070140 8.955697 37 1 0 -1.028480 6.771447 10.479520 38 1 0 0.624277 5.738267 11.976020 39 1 0 3.197562 4.971631 8.611800 40 1 0 1.519910 5.989503 7.106330 41 1 0 1.956950 8.682328 2.418509 42 1 0 0.450731 10.829924 -0.976327 43 1 0 -1.578966 11.482783 0.372260 44 1 0 -0.940221 11.085501 4.834442 45 1 0 -0.254946 10.108843 6.145721 46 1 0 -0.479323 6.499206 3.636943 47 1 0 -2.254903 6.511471 3.634827 48 1 0 -1.362592 7.423915 2.406346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911406 0.000000 3 F 8.709741 5.418604 0.000000 4 O 4.636741 4.240900 4.791078 0.000000 5 N 5.438708 3.886354 5.596397 2.840681 0.000000 6 N 5.921683 5.186251 6.199337 3.083748 1.348438 7 N 7.624460 5.333736 5.636370 4.485315 2.190196 8 N 2.553808 5.260430 7.406054 2.762323 4.370332 9 N 9.343459 12.685461 13.148018 9.012156 10.157749 10 C 7.203593 5.848405 6.171191 4.056384 2.080486 11 C 6.592255 4.025940 5.235975 3.797632 1.344936 12 C 4.083630 3.011196 5.823804 2.419727 1.444226 13 C 4.031105 2.882710 4.878374 1.401878 2.494509 14 C 2.845047 3.002527 5.874986 2.437019 3.842450 15 C 3.712935 3.807555 5.596030 2.954757 5.048654 16 C 1.735187 4.223311 7.158519 2.932265 4.259154 17 C 1.713355 6.330191 9.522012 4.977406 5.915263 18 C 2.540889 6.344953 8.774481 4.073720 5.332218 19 C 8.184030 11.569174 12.247805 7.977888 9.158268 20 C 3.980067 7.628972 9.473483 4.750998 6.042135 21 C 4.696024 8.720218 10.830568 6.075076 7.040353 22 C 6.069949 9.945468 11.627293 6.961488 7.949164 23 C 6.759906 10.211332 11.208177 6.764274 7.990904 24 C 6.292592 9.302462 9.903024 5.605947 7.126366 25 C 4.977761 7.982927 8.964906 4.467693 6.102915 26 C 5.259497 2.373014 3.623582 2.356324 3.013413 27 C 6.418112 3.622230 2.346423 2.646539 3.655730 28 C 7.587478 4.076257 1.342347 4.031676 4.673272 29 C 7.833085 3.615181 2.350270 4.944157 5.147456 30 C 6.919187 2.342432 3.607214 4.794723 4.710795 31 C 5.598940 1.353145 4.065700 3.683529 3.680834 32 H 7.988152 6.923590 6.819328 4.781734 3.122521 33 H 6.778662 3.420473 5.031730 4.284726 2.135278 34 H 4.104730 4.776692 5.736382 0.976743 3.226658 35 H 2.842042 2.284637 6.223756 3.354870 4.113400 36 H 2.448293 7.240440 10.601747 6.041253 6.839113 37 H 4.419989 8.731499 11.360845 6.578588 7.294768 38 H 6.767159 10.808594 12.676628 7.983879 8.800363 39 H 7.118228 9.742150 9.741284 5.792633 7.451163 40 H 4.921298 7.361789 7.953655 3.615756 5.600735 41 H 6.556093 4.511077 2.589297 2.247398 3.768671 42 H 8.866828 4.503122 2.594368 5.988346 6.116452 43 H 7.359818 2.554423 4.507282 5.764140 5.441631 44 H 4.149901 2.310157 6.143988 3.358791 2.072647 45 H 3.491402 3.838469 6.765822 2.722264 2.042161 46 H 4.205780 4.649472 5.472873 2.618297 5.172280 47 H 3.463368 4.388215 6.570836 3.938015 5.954073 48 H 4.608652 3.470422 4.877691 3.354516 5.254030 6 7 8 9 10 6 N 0.000000 7 N 2.261078 0.000000 8 N 4.432703 6.421978 0.000000 9 N 9.167881 11.250882 7.627893 0.000000 10 C 1.320751 1.357191 5.724955 9.937427 0.000000 11 C 2.201712 1.320922 5.658057 11.327534 2.085035 12 C 2.430045 3.599430 3.369506 10.037840 3.468639 13 C 3.295636 4.406514 2.967146 10.005783 4.286204 14 C 4.604417 5.890078 2.476141 10.045526 5.721691 15 C 5.732890 6.922341 3.169620 10.357284 6.774187 16 C 4.703129 6.422221 1.304069 8.888479 5.974158 17 C 6.016662 8.029657 2.305341 7.756307 7.332724 18 C 5.229313 7.356196 1.377481 6.858899 6.534013 19 C 8.234065 10.375673 6.482780 1.162331 9.088831 20 C 5.617017 7.854538 2.461083 5.390125 6.837868 21 C 6.532507 8.786144 3.730602 4.829831 7.710086 22 C 7.256521 9.507061 4.874955 3.508159 8.325494 23 C 7.178982 9.386466 5.085958 2.591288 8.153325 24 C 6.353571 8.517270 4.248165 3.509500 7.328864 25 C 5.520137 7.712374 2.867502 4.831652 6.629966 26 C 4.026906 4.366234 4.423736 11.341230 4.654999 27 C 4.401384 4.470752 5.181131 11.509711 4.777754 28 C 5.487582 5.048507 6.530433 12.823738 5.627093 29 C 6.179170 5.509492 7.204390 13.913098 6.302379 30 C 5.919172 5.420668 6.684939 13.783886 6.209305 31 C 4.911721 4.869183 5.359638 12.563991 5.435426 32 H 2.099964 2.150013 6.343732 9.637426 1.081812 33 H 3.230454 2.148390 6.153126 12.272723 3.145201 34 H 3.239206 5.016504 1.915226 8.159881 4.374938 35 H 5.082500 6.127472 3.320759 10.942018 6.139300 36 H 6.885771 8.919599 3.349170 7.712394 8.186268 37 H 6.903063 9.112974 4.071771 5.633643 8.106147 38 H 8.089240 10.321509 5.833800 3.489793 9.127132 39 H 6.612066 8.660217 4.888192 3.492684 7.465508 40 H 5.106276 7.190688 2.519935 5.646308 6.192202 41 H 4.190425 4.534426 4.924462 10.702246 4.578474 42 H 7.127010 6.235610 8.277835 14.915010 7.128103 43 H 6.715613 6.093733 7.445780 14.696240 6.979272 44 H 3.257739 3.958142 4.082531 10.968943 4.115929 45 H 2.515375 4.185040 2.759197 9.212359 3.745351 46 H 5.631216 6.950420 2.986334 9.629687 6.655985 47 H 6.631674 7.912923 3.468298 10.537650 7.735495 48 H 6.078912 6.931771 4.176433 11.319067 6.977640 11 12 13 14 15 11 C 0.000000 12 C 2.521872 0.000000 13 C 3.376534 1.552397 0.000000 14 C 4.787700 2.542295 1.564005 0.000000 15 C 5.880979 3.914509 2.559521 1.532902 0.000000 16 C 5.443590 2.965458 2.519293 1.503169 2.479273 17 C 7.205469 4.782404 4.812480 3.912269 4.669819 18 C 6.664827 4.379526 4.265428 3.667799 4.343454 19 C 10.365979 8.961033 8.922408 8.914775 9.256528 20 C 7.379211 5.359551 5.278038 4.930213 5.474256 21 C 8.372966 6.405211 6.524667 6.142689 6.763630 22 C 9.251416 7.484149 7.590651 7.340288 7.878858 23 C 9.248096 7.672092 7.623011 7.538121 7.927633 24 C 8.357953 6.825589 6.590671 6.593846 6.867447 25 C 7.380970 5.626815 5.335136 5.232166 5.557870 26 C 3.298507 2.514215 1.523577 2.534634 2.995325 27 C 3.715530 3.581480 2.532380 3.619857 3.661983 28 C 4.379184 4.721707 3.806811 4.767104 4.655390 29 C 4.687710 5.080768 4.350507 5.121815 5.094897 30 C 4.358262 4.392345 3.848280 4.420286 4.636205 31 C 3.667638 3.108356 2.562042 3.123455 3.614980 32 H 3.129842 4.455190 5.212035 6.625423 7.624779 33 H 1.081178 2.857386 3.579643 4.861531 5.901348 34 H 4.378950 2.657121 1.921961 2.475972 3.068860 35 H 4.904647 2.737497 2.167646 1.093602 2.154212 36 H 8.124725 5.740401 5.871779 4.948578 5.669380 37 H 8.619746 6.560861 6.817946 6.309399 7.041049 38 H 10.091725 8.347289 8.553607 8.271854 8.857514 39 H 8.603968 7.281091 6.931204 7.069756 7.210111 40 H 6.826467 5.136055 4.615945 4.606998 4.786437 41 H 4.003439 3.821819 2.723783 3.860112 3.813776 42 H 5.520008 6.128683 5.434352 6.172796 6.059304 43 H 5.007393 5.073218 4.697539 5.095314 5.349517 44 H 2.723473 1.091316 2.188170 2.813057 4.223484 45 H 3.300829 1.091452 2.176488 2.731042 4.174186 46 H 6.060761 4.218441 2.781335 2.167862 1.092443 47 H 6.834320 4.708121 3.511274 2.170683 1.092973 48 H 5.862036 4.237242 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735482 6.607681 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719646 3.026244 2.501491 3.716134 1.402242 22 C 5.975445 4.403587 3.772379 2.451177 2.423296 23 C 6.322857 5.203691 4.267626 1.428957 2.798839 24 C 5.540657 4.941976 3.762320 2.451604 2.423591 25 C 4.157489 3.762157 2.485095 3.717191 1.401621 26 C 3.860761 6.240901 5.750922 10.286364 6.758528 27 C 4.869056 7.231766 6.548128 10.520070 7.364668 28 C 6.123420 8.524276 7.900750 11.855019 8.744370 29 C 6.573607 8.983663 8.547366 12.904732 9.541987 30 C 5.868580 8.213064 7.959341 12.724443 9.089803 31 C 4.527047 6.851260 6.606911 11.483765 7.761481 32 H 6.758525 7.930706 7.043807 8.882562 7.136742 33 H 5.722540 7.619980 7.213245 11.281419 8.075560 34 H 2.430955 4.179087 3.163857 7.097583 3.775255 35 H 2.118737 4.261010 4.330079 9.797716 5.699552 36 H 3.489918 1.080586 2.214891 6.603708 2.938925 37 H 4.826189 2.738204 2.728272 4.581820 2.162382 38 H 6.863470 5.067057 4.646696 2.673227 3.406842 39 H 6.182874 5.881436 4.632026 2.674419 3.407154 40 H 3.778452 4.032859 2.685236 4.591847 2.151397 41 H 4.886260 7.128788 6.269239 9.755599 6.899045 42 H 7.638087 10.050613 9.624048 13.922549 10.612539 43 H 6.513910 8.773878 8.661449 13.618663 9.866638 44 H 3.379848 5.136013 5.003907 9.876008 6.124087 45 H 2.551912 3.918846 3.530735 8.121785 4.475408 46 H 2.763978 4.793450 4.183914 8.566041 5.079269 47 H 2.689683 4.480798 4.392782 9.428156 5.578144 48 H 3.434282 5.703980 5.399762 10.234441 6.521949 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426822 1.400862 0.000000 25 C 2.414528 2.788911 2.410298 1.385655 0.000000 26 C 8.032255 9.073202 9.026369 7.917266 6.706578 27 C 8.697560 9.605105 9.358695 8.136138 7.051324 28 C 10.080353 10.988217 10.717689 9.473450 8.413016 29 C 10.841530 11.849046 11.704908 10.515434 9.373682 30 C 10.323885 11.431275 11.449935 10.355106 9.124458 31 C 8.970088 10.101231 10.181091 9.138482 7.876131 32 H 7.917235 8.365085 8.089088 7.319477 6.812135 33 H 9.096742 10.059814 10.113527 9.206199 8.149333 34 H 5.106749 6.000216 5.844639 4.726412 3.533581 35 H 6.800755 8.070078 8.397958 7.541052 6.166344 36 H 2.928516 4.248983 5.272022 5.286251 4.290064 37 H 1.085087 2.132821 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158354 3.409018 3.873519 39 H 3.873716 3.409324 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394009 2.142933 1.084233 41 H 8.249608 9.042506 8.664809 7.390215 6.406710 42 H 11.918942 12.915468 12.742526 11.532534 10.412692 43 H 11.054220 12.213817 12.315568 11.266708 10.003445 44 H 7.090877 8.248168 8.557977 7.779321 6.543228 45 H 5.418978 6.518627 6.814166 6.092886 4.902396 46 H 6.434516 7.421075 7.300057 6.144444 4.914854 47 H 6.773545 7.929197 8.084595 7.121585 5.810547 48 H 7.826555 8.928639 8.928151 7.816277 6.534874 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395956 2.380279 2.723385 2.395500 1.384939 32 H 5.626325 5.611824 6.434453 7.199669 7.211733 33 H 3.139081 3.651105 4.059725 4.058429 3.592999 34 H 3.193685 3.609096 4.993777 5.875526 5.632160 35 H 2.761127 4.038796 4.995883 5.052050 4.099011 36 H 7.294960 8.307921 9.595262 10.023949 9.208585 37 H 8.336542 9.142955 10.512595 11.160011 10.517948 38 H 10.052536 10.629932 12.015191 12.846584 12.382717 39 H 8.139592 8.173562 9.456776 10.591360 10.572975 40 H 5.885280 6.113555 7.452920 8.462776 8.305575 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411440 3.870182 3.380227 2.164331 1.084429 44 H 2.738362 3.986807 4.924684 4.980567 4.046572 45 H 3.459715 4.486825 5.711446 6.134234 5.429870 46 H 3.321291 3.651945 4.734078 5.439957 5.222887 47 H 4.004645 4.723694 5.636628 5.958195 5.404402 48 H 2.663038 3.187346 3.924797 4.234171 3.847350 31 32 33 34 35 31 C 0.000000 32 H 6.474752 0.000000 33 H 3.096634 4.161173 0.000000 34 H 4.431781 5.006258 4.955042 0.000000 35 H 2.827930 7.117712 4.774115 3.479570 0.000000 36 H 7.848880 8.734538 8.544538 5.221372 5.204330 37 H 9.140950 8.379656 9.278479 5.636669 6.814509 38 H 11.036720 9.124267 10.903859 7.024779 8.939325 39 H 9.433584 7.367215 9.477061 5.013436 8.079077 40 H 7.116481 6.442435 7.555926 2.745147 5.623862 41 H 3.368759 5.269183 4.209883 3.169421 4.519594 42 H 3.389588 7.981393 4.825444 6.929591 6.059130 43 H 2.135596 8.002047 4.102809 6.553201 4.570975 44 H 2.802974 5.152987 2.684248 3.639718 2.561263 45 H 4.102919 4.594119 3.789916 2.552693 3.023434 46 H 4.246934 7.399140 6.235495 2.645295 3.062039 47 H 4.425973 8.583119 6.822662 3.878725 2.513589 48 H 3.064512 7.871971 5.722024 3.742022 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306231 0.000000 38 H 4.708673 2.457352 0.000000 39 H 6.300852 4.958543 4.304358 0.000000 40 H 4.762386 4.299319 4.957738 2.473261 0.000000 41 H 8.205808 8.805916 10.089080 7.325656 5.423834 42 H 11.086977 12.243191 13.918275 11.567058 9.481674 43 H 9.720082 11.164964 13.133963 11.536911 9.226421 44 H 6.026948 7.105334 9.057743 8.292713 6.097780 45 H 4.824254 5.524344 7.339438 6.662755 4.587139 46 H 5.804903 6.869975 8.446133 6.371983 4.036505 47 H 5.371492 6.958558 8.857936 7.541269 5.154900 48 H 6.700660 8.106386 9.918051 8.081854 5.697035 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953017 2.522812 0.000000 44 H 4.472759 5.980393 4.525140 0.000000 45 H 4.562843 7.193157 6.080591 1.772827 0.000000 46 H 3.490850 6.395497 6.058334 4.762409 4.401567 47 H 4.892009 6.872570 5.984578 4.908076 4.821358 48 H 3.550086 5.131423 4.545187 4.413758 4.734833 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305668 0.0724292 0.0656209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9870323098 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= -0.000027 -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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 367. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 3009 2537. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 367. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3112 1481. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 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 -0.000000082 0.000000043 -0.000000025 2 9 0.000000206 0.000000700 0.000000382 3 9 0.000000085 0.000000873 0.000000173 4 8 0.000000027 0.000000149 -0.000000280 5 7 0.000000172 0.000000064 0.000000386 6 7 0.000000304 -0.000000218 0.000000739 7 7 0.000000077 0.000000006 0.000000649 8 7 -0.000000191 -0.000000033 -0.000000275 9 7 -0.000000457 -0.000001485 -0.000000812 10 6 0.000000279 -0.000000481 0.000000558 11 6 0.000000390 0.000000230 0.000000753 12 6 0.000000344 -0.000000003 0.000000266 13 6 0.000000199 0.000000400 0.000000213 14 6 0.000000050 0.000000211 -0.000000031 15 6 -0.000000153 0.000000489 -0.000000233 16 6 -0.000000092 0.000000018 -0.000000206 17 6 -0.000000074 -0.000000164 -0.000000401 18 6 -0.000000163 -0.000000500 -0.000000000 19 6 -0.000000305 -0.000001354 -0.000000646 20 6 -0.000000210 -0.000000515 -0.000000435 21 6 -0.000000224 -0.000000822 -0.000000532 22 6 -0.000000187 -0.000001050 -0.000000561 23 6 -0.000000396 -0.000001026 -0.000000534 24 6 -0.000000433 -0.000000785 -0.000000671 25 6 -0.000000189 -0.000000614 -0.000000398 26 6 0.000000193 0.000000516 0.000000166 27 6 0.000000147 0.000000536 0.000000138 28 6 0.000000100 0.000000815 0.000000193 29 6 0.000000272 0.000001017 0.000000361 30 6 0.000000235 0.000000951 0.000000473 31 6 0.000000067 0.000000801 0.000000223 32 1 0.000000301 -0.000000422 0.000000660 33 1 0.000000408 0.000000322 0.000000832 34 1 -0.000000118 -0.000000085 0.000000143 35 1 0.000000073 0.000000519 0.000000069 36 1 -0.000000125 -0.000000416 -0.000000262 37 1 -0.000000191 -0.000000797 -0.000000319 38 1 -0.000000283 -0.000001235 -0.000000505 39 1 -0.000000320 -0.000000849 -0.000000616 40 1 -0.000000234 -0.000000440 -0.000000461 41 1 0.000000012 0.000000448 0.000000069 42 1 0.000000258 0.000001179 0.000000446 43 1 0.000000285 0.000001110 0.000000541 44 1 0.000000224 0.000000219 0.000000449 45 1 0.000000090 -0.000000023 0.000000348 46 1 -0.000000144 0.000000437 -0.000000390 47 1 -0.000000159 0.000000545 -0.000000411 48 1 -0.000000066 0.000000718 -0.000000224 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001485 RMS 0.000000484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000257 RMS 0.000000052 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= -1.14D-11 DEPred=-2.36D-11 R= 4.81D-01 Trust test= 4.81D-01 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 -1 1 -1 1 0 ITU= -1 1 0 Eigenvalues --- 0.00206 0.00300 0.00324 0.00406 0.00728 Eigenvalues --- 0.00928 0.00958 0.01285 0.01404 0.01640 Eigenvalues --- 0.01804 0.01902 0.02042 0.02077 0.02078 Eigenvalues --- 0.02139 0.02149 0.02170 0.02185 0.02193 Eigenvalues --- 0.02199 0.02210 0.02219 0.02232 0.02238 Eigenvalues --- 0.02245 0.02262 0.02270 0.02296 0.02407 Eigenvalues --- 0.02442 0.02499 0.03186 0.04540 0.04745 Eigenvalues --- 0.04866 0.05016 0.05420 0.05546 0.05601 Eigenvalues --- 0.05685 0.05887 0.06319 0.06708 0.07219 Eigenvalues --- 0.07405 0.08503 0.08631 0.09771 0.12664 Eigenvalues --- 0.15023 0.15335 0.15772 0.15884 0.15955 Eigenvalues --- 0.15980 0.16001 0.16001 0.16006 0.16008 Eigenvalues --- 0.16021 0.16047 0.16141 0.16798 0.18119 Eigenvalues --- 0.19032 0.19371 0.20608 0.21729 0.22111 Eigenvalues --- 0.22269 0.22919 0.23103 0.23425 0.23852 Eigenvalues --- 0.24233 0.24508 0.24750 0.24934 0.24992 Eigenvalues --- 0.25040 0.25214 0.25745 0.25954 0.26616 Eigenvalues --- 0.27428 0.27982 0.29499 0.29873 0.30653 Eigenvalues --- 0.32359 0.33448 0.34456 0.34495 0.34560 Eigenvalues --- 0.34640 0.34692 0.34808 0.34948 0.35339 Eigenvalues --- 0.35419 0.35455 0.35466 0.35494 0.35502 Eigenvalues --- 0.35661 0.35865 0.35977 0.36567 0.36900 Eigenvalues --- 0.39724 0.40611 0.41216 0.41872 0.42421 Eigenvalues --- 0.42958 0.43977 0.45502 0.45872 0.46700 Eigenvalues --- 0.46911 0.46989 0.47399 0.47676 0.47729 Eigenvalues --- 0.48084 0.48285 0.49263 0.51359 0.52228 Eigenvalues --- 0.52650 0.54087 0.54352 0.56516 0.59543 Eigenvalues --- 0.63245 0.68203 1.26511 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-3.81758149D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.05633965D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002219 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 0.00000 0.00000 0.00000 0.00000 3.27903 R2 3.23777 -0.00000 0.00000 -0.00000 -0.00000 3.23777 R3 2.55707 -0.00000 0.00000 0.00000 0.00000 2.55707 R4 2.53667 -0.00000 0.00000 -0.00000 -0.00000 2.53667 R5 2.64916 -0.00000 0.00000 -0.00000 -0.00000 2.64916 R6 1.84578 0.00000 0.00000 0.00000 0.00000 1.84578 R7 2.54818 0.00000 0.00000 0.00000 0.00000 2.54818 R8 2.54156 -0.00000 0.00000 0.00000 0.00000 2.54156 R9 2.72919 -0.00000 0.00000 -0.00000 -0.00000 2.72919 R10 2.49586 -0.00000 0.00000 -0.00000 -0.00000 2.49586 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49618 -0.00000 0.00000 -0.00000 -0.00000 2.49618 R13 2.46433 -0.00000 0.00000 -0.00000 -0.00000 2.46433 R14 2.60306 0.00000 0.00000 0.00000 0.00000 2.60306 R15 2.19649 -0.00000 0.00000 -0.00000 -0.00000 2.19649 R16 2.04433 0.00000 0.00000 0.00000 0.00000 2.04433 R17 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R18 2.93361 0.00000 0.00000 -0.00000 -0.00000 2.93360 R19 2.06229 0.00000 0.00000 0.00000 0.00000 2.06229 R20 2.06255 0.00000 0.00000 0.00000 0.00000 2.06255 R21 2.95554 0.00000 0.00000 0.00000 0.00000 2.95554 R22 2.87914 0.00000 0.00000 0.00000 0.00000 2.87914 R23 2.89676 0.00000 0.00000 -0.00000 -0.00000 2.89676 R24 2.84058 0.00000 0.00000 -0.00000 -0.00000 2.84058 R25 2.06661 0.00000 0.00000 -0.00000 -0.00000 2.06661 R26 2.06442 -0.00000 0.00000 -0.00000 -0.00000 2.06442 R27 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59095 -0.00000 0.00000 -0.00000 -0.00000 2.59094 R30 2.04201 0.00000 0.00000 0.00000 0.00000 2.04201 R31 2.77577 -0.00000 0.00000 -0.00000 -0.00000 2.77577 R32 2.70034 0.00000 0.00000 0.00000 0.00000 2.70034 R33 2.64985 -0.00000 0.00000 -0.00000 -0.00000 2.64985 R34 2.64868 -0.00000 0.00000 0.00000 0.00000 2.64868 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05052 0.00000 0.00000 0.00000 0.00000 2.05052 R37 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64725 0.00000 0.00000 0.00000 0.00000 2.64725 R40 2.61851 -0.00000 0.00000 -0.00000 -0.00000 2.61851 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 2.63625 0.00000 0.00000 0.00000 0.00000 2.63625 R44 2.63798 0.00000 0.00000 0.00000 0.00000 2.63798 R45 2.61936 0.00000 0.00000 0.00000 0.00000 2.61936 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61876 -0.00000 0.00000 -0.00000 -0.00000 2.61876 R48 2.62818 0.00000 0.00000 0.00000 0.00000 2.62818 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61715 -0.00000 0.00000 -0.00000 -0.00000 2.61715 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56465 -0.00000 0.00000 -0.00000 -0.00000 1.56465 A2 1.85758 -0.00000 0.00000 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-0.00000 0.00106 D121 3.13842 -0.00000 0.00000 -0.00000 -0.00000 3.13842 D122 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 D123 -0.00389 0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14058 0.00000 0.00000 0.00000 0.00000 3.14058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000130 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.083616D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963926 7.975240 6.692538 2 9 0 -2.001262 10.812190 2.800645 3 9 0 2.380798 9.369821 -0.041606 4 8 0 1.081697 8.427954 4.472778 5 7 0 1.113055 11.199954 5.092890 6 7 0 2.115476 10.928005 5.952821 7 7 0 2.702474 12.609310 4.559579 8 7 0 -0.488441 7.381182 6.490045 9 7 0 3.763514 4.213855 11.973990 10 6 0 3.041946 11.797883 5.593171 11 6 0 1.480410 12.199227 4.271089 12 6 0 -0.110831 10.433495 5.113689 13 6 0 -0.055745 9.193707 4.181044 14 6 0 -1.351868 8.340588 4.376919 15 6 0 -1.362343 7.116070 3.454838 16 6 0 -1.474212 7.892837 5.806628 17 6 0 -2.183557 7.277744 8.049045 18 6 0 -0.863938 7.032997 7.768803 19 6 0 2.979735 4.694523 11.262891 20 6 0 0.123598 6.439554 8.679948 21 6 0 -0.114760 6.363679 10.059698 22 6 0 0.815705 5.790188 10.909673 23 6 0 2.015250 5.284738 10.389202 24 6 0 2.268861 5.362398 9.013678 25 6 0 1.328749 5.935232 8.172197 26 6 0 0.065417 9.648016 2.731834 27 6 0 1.181932 9.294132 1.974006 28 6 0 1.294472 9.726228 0.661790 29 6 0 0.328223 10.510806 0.052518 30 6 0 -0.790360 10.871021 0.796339 31 6 0 -0.900855 10.438654 2.107410 32 1 0 3.995471 11.851813 6.101303 33 1 0 0.834167 12.593245 3.499036 34 1 0 0.907119 7.988418 5.327387 35 1 0 -2.211775 8.973375 4.140050 36 1 0 -2.733599 7.070153 8.955701 37 1 0 -1.028451 6.771509 10.479527 38 1 0 0.624303 5.738323 11.976028 39 1 0 3.197530 4.971562 8.611792 40 1 0 1.519881 5.989440 7.106321 41 1 0 1.956959 8.682335 2.418513 42 1 0 0.450741 10.829933 -0.976322 43 1 0 -1.578963 11.482781 0.372262 44 1 0 -0.940227 11.085489 4.834447 45 1 0 -0.254945 10.108834 6.145724 46 1 0 -0.479313 6.499201 3.636942 47 1 0 -2.254892 6.511461 3.634822 48 1 0 -1.362582 7.423908 2.406343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911398 0.000000 3 F 8.709743 5.418604 0.000000 4 O 4.636740 4.240901 4.791079 0.000000 5 N 5.438697 3.886350 5.596392 2.840687 0.000000 6 N 5.921682 5.186246 6.199313 3.083744 1.348438 7 N 7.624448 5.333725 5.636370 4.485330 2.190196 8 N 2.553808 5.260429 7.406057 2.762324 4.370338 9 N 9.343458 12.685461 13.148021 9.012157 10.157759 10 C 7.203590 5.848396 6.171168 4.056387 2.080486 11 C 6.592238 4.025931 5.235988 3.797650 1.344936 12 C 4.083618 3.011198 5.823803 2.419728 1.444226 13 C 4.031102 2.882711 4.878374 1.401877 2.494510 14 C 2.845048 3.002527 5.874988 2.437019 3.842451 15 C 3.712943 3.807556 5.596036 2.954754 5.048655 16 C 1.735187 4.223309 7.158521 2.932266 4.259155 17 C 1.713355 6.330184 9.522014 4.977404 5.915254 18 C 2.540889 6.344950 8.774483 4.073719 5.332217 19 C 8.184030 11.569174 12.247808 7.977888 9.158277 20 C 3.980067 7.628969 9.473485 4.750997 6.042137 21 C 4.696024 8.720205 10.830560 6.075065 7.040331 22 C 6.069950 9.945458 11.627287 6.961478 7.949148 23 C 6.759905 10.211331 11.208179 6.764274 7.990911 24 C 6.292590 9.302470 9.903037 5.605958 7.126396 25 C 4.977759 7.982936 8.964918 4.467707 6.102946 26 C 5.259494 2.373014 3.623582 2.356324 3.013411 27 C 6.418112 3.622230 2.346423 2.646540 3.655727 28 C 7.587479 4.076257 1.342347 4.031676 4.673267 29 C 7.833084 3.615181 2.350270 4.944158 5.147450 30 C 6.919183 2.342432 3.607214 4.794723 4.710789 31 C 5.598935 1.353145 4.065700 3.683530 3.680829 32 H 7.988153 6.923580 6.819295 4.781734 3.122521 33 H 6.778638 3.420463 5.031766 4.284751 2.135278 34 H 4.104729 4.776693 5.736383 0.976743 3.226664 35 H 2.842042 2.284635 6.223756 3.354869 4.113399 36 H 2.448294 7.240433 10.601748 6.041251 6.839102 37 H 4.419990 8.731476 11.360829 6.578569 7.294726 38 H 6.767160 10.808578 12.676615 7.983864 8.800334 39 H 7.118227 9.742165 9.741305 5.792653 7.451213 40 H 4.921295 7.361807 7.953679 3.615786 5.600792 41 H 6.556095 4.511077 2.589298 2.247397 3.768669 42 H 8.866828 4.503122 2.594367 5.988346 6.116446 43 H 7.359814 2.554423 4.507282 5.764140 5.441625 44 H 4.149881 2.310159 6.143990 3.358791 2.072646 45 H 3.491391 3.838474 6.765821 2.722263 2.042162 46 H 4.205789 4.649472 5.472879 2.618294 5.172282 47 H 3.463381 4.388217 6.570842 3.938013 5.954074 48 H 4.608660 3.470424 4.877697 3.354514 5.254031 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432713 6.421990 0.000000 9 N 9.167897 11.250910 7.627892 0.000000 10 C 1.320751 1.357191 5.724968 9.937455 0.000000 11 C 2.201712 1.320921 5.658065 11.327552 2.085035 12 C 2.430046 3.599429 3.369504 10.037839 3.468639 13 C 3.295630 4.406518 2.967147 10.005783 4.286201 14 C 4.604418 5.890080 2.476140 10.045524 5.721692 15 C 5.732886 6.922346 3.169617 10.357279 6.774186 16 C 4.703135 6.422224 1.304069 8.888478 5.974164 17 C 6.016664 8.029649 2.305341 7.756306 7.332725 18 C 5.229320 7.356200 1.377481 6.858898 6.534022 19 C 8.234081 10.375699 6.482780 1.162331 9.088857 20 C 5.617027 7.854549 2.461083 5.390125 6.837882 21 C 6.532493 8.786127 3.730599 4.829831 7.710073 22 C 7.256511 9.507051 4.874953 3.508159 8.325487 23 C 7.178996 9.386487 5.085958 2.591288 8.153348 24 C 6.353609 8.517321 4.248167 3.509500 7.328915 25 C 5.520177 7.712422 2.867505 4.831651 6.630015 26 C 4.026893 4.366232 4.423737 11.341230 4.654987 27 C 4.401365 4.470754 5.181133 11.509712 4.777738 28 C 5.487560 5.048503 6.530435 12.823740 5.627072 29 C 6.179151 5.509482 7.204391 13.913099 6.302357 30 C 5.919158 5.420656 6.684940 13.783886 6.209286 31 C 4.911710 4.869174 5.359638 12.563992 5.435413 32 H 2.099964 2.150013 6.343747 9.637462 1.081812 33 H 3.230455 2.148390 6.153132 12.272739 3.145201 34 H 3.239207 5.016520 1.915227 8.159881 4.374946 35 H 5.082501 6.127468 3.320759 10.942017 6.139298 36 H 6.885771 8.919588 3.349169 7.712392 8.186267 37 H 6.903028 9.112931 4.071765 5.633644 8.106111 38 H 8.089216 10.321481 5.833797 3.489793 9.127109 39 H 6.612124 8.660295 4.888195 3.492683 7.465584 40 H 5.106341 7.190765 2.519940 5.646308 6.192279 41 H 4.190404 4.534433 4.924464 10.702248 4.578459 42 H 7.126989 6.235598 8.277837 14.915011 7.128079 43 H 6.715601 6.093717 7.445779 14.696240 6.979254 44 H 3.257742 3.958137 4.082525 10.968939 4.115929 45 H 2.515382 4.185040 2.759196 9.212355 3.745355 46 H 5.631210 6.950429 2.986331 9.629681 6.655984 47 H 6.631673 7.912927 3.468294 10.537644 7.735495 48 H 6.078905 6.931775 4.176431 11.319063 6.977636 11 12 13 14 15 11 C 0.000000 12 C 2.521871 0.000000 13 C 3.376541 1.552397 0.000000 14 C 4.787702 2.542295 1.564006 0.000000 15 C 5.880986 3.914509 2.559521 1.532902 0.000000 16 C 5.443590 2.965454 2.519293 1.503169 2.479273 17 C 7.205456 4.782391 4.812476 3.912269 4.669825 18 C 6.664826 4.379519 4.265426 3.667798 4.343456 19 C 10.365995 8.961031 8.922407 8.914773 9.256524 20 C 7.379215 5.359545 5.278035 4.930212 5.474255 21 C 8.372943 6.405187 6.524654 6.142685 6.763633 22 C 9.251401 7.484129 7.590640 7.340285 7.878859 23 C 9.248109 7.672089 7.623010 7.538119 7.927630 24 C 8.357992 6.825604 6.590681 6.593847 6.867438 25 C 7.381008 5.626831 5.335146 5.232168 5.557862 26 C 3.298513 2.514215 1.523577 2.534635 2.995327 27 C 3.715543 3.581480 2.532380 3.619859 3.661987 28 C 4.379193 4.721706 3.806811 4.767106 4.655395 29 C 4.687712 5.080768 4.350507 5.121816 5.094902 30 C 4.358258 4.392346 3.848281 4.420287 4.636209 31 C 3.667635 3.108357 2.562043 3.123455 3.614983 32 H 3.129842 4.455190 5.212031 6.625423 7.624776 33 H 1.081178 2.857385 3.579656 4.861535 5.901360 34 H 4.378966 2.657121 1.921960 2.475972 3.068858 35 H 4.904643 2.737497 2.167647 1.093602 2.154212 36 H 8.124707 5.740387 5.871775 4.948579 5.669387 37 H 8.619699 6.560821 6.817924 6.309392 7.041055 38 H 10.091694 8.347260 8.553591 8.271849 8.857518 39 H 8.604031 7.281118 6.931221 7.069760 7.210099 40 H 6.826533 5.136091 4.615969 4.607003 4.786423 41 H 4.003456 3.821817 2.723782 3.860114 3.813780 42 H 5.520009 6.128683 5.434352 6.172797 6.059309 43 H 5.007386 5.073219 4.697539 5.095315 5.349520 44 H 2.723466 1.091316 2.188169 2.813052 4.223481 45 H 3.300826 1.091453 2.176489 2.731045 4.174187 46 H 6.060772 4.218440 2.781334 2.167862 1.092443 47 H 6.834325 4.708121 3.511275 2.170684 1.092973 48 H 5.862044 4.237243 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735481 6.607680 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719644 3.026246 2.501490 3.716134 1.402242 22 C 5.975443 4.403589 3.772378 2.451177 2.423296 23 C 6.322856 5.203690 4.267625 1.428957 2.798838 24 C 5.540658 4.941973 3.762319 2.451604 2.423591 25 C 4.157491 3.762154 2.485095 3.717190 1.401621 26 C 3.860761 6.240898 5.750921 10.286364 6.758526 27 C 4.869058 7.231765 6.548129 10.520071 7.364669 28 C 6.123422 8.524276 7.900751 11.855020 8.744371 29 C 6.573608 8.983661 8.547366 12.904733 9.541987 30 C 5.868580 8.213061 7.959340 12.724443 9.089802 31 C 4.527046 6.851256 6.606909 11.483765 7.761480 32 H 6.758533 7.930712 7.043820 8.882596 7.136761 33 H 5.722538 7.619960 7.213240 11.281432 8.075560 34 H 2.430956 4.179085 3.163856 7.097583 3.775254 35 H 2.118737 4.261009 4.330079 9.797715 5.699552 36 H 3.489918 1.080586 2.214890 6.603706 2.938923 37 H 4.826185 2.738209 2.728271 4.581821 2.162382 38 H 6.863468 5.067060 4.646696 2.673227 3.406842 39 H 6.182877 5.881433 4.632026 2.674418 3.407154 40 H 3.778455 4.032854 2.685236 4.591847 2.151397 41 H 4.886263 7.128789 6.269241 9.755600 6.899046 42 H 7.638088 10.050612 9.624049 13.922550 10.612539 43 H 6.513909 8.773874 8.661447 13.618663 9.866636 44 H 3.379838 5.135994 5.003894 9.876004 6.124077 45 H 2.551910 3.918832 3.530727 8.121780 4.475400 46 H 2.763979 4.793457 4.183916 8.566036 5.079268 47 H 2.689684 4.480808 4.392784 9.428151 5.578143 48 H 3.434282 5.703985 5.399763 10.234437 6.521948 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426822 1.400862 0.000000 25 C 2.414528 2.788912 2.410298 1.385654 0.000000 26 C 8.032243 9.073193 9.026369 7.917276 6.706589 27 C 8.697550 9.605097 9.358696 8.136150 7.051336 28 C 10.080344 10.988209 10.717690 9.473461 8.413028 29 C 10.841520 11.849038 11.704909 10.515444 9.373693 30 C 10.323874 11.431265 11.449935 10.355115 9.124468 31 C 8.970076 10.101221 10.181090 9.138491 7.876141 32 H 7.917228 8.365084 8.089118 7.319537 6.812190 33 H 9.096716 10.059795 10.113537 9.206235 8.149367 34 H 5.106738 6.000207 5.844639 4.726421 3.533594 35 H 6.800751 8.070075 8.397957 7.541054 6.166347 36 H 2.928521 4.248985 5.272020 5.286245 4.290058 37 H 1.085087 2.132821 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158353 3.409018 3.873519 39 H 3.873716 3.409324 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394010 2.142933 1.084233 41 H 8.249599 9.042498 8.664810 7.390227 6.406723 42 H 11.918932 12.915460 12.742527 11.532545 10.412703 43 H 11.054208 12.213807 12.315567 11.266717 10.003454 44 H 7.090849 8.248144 8.557971 7.779331 6.543239 45 H 5.418951 6.518605 6.814161 6.092898 4.902411 46 H 6.434521 7.421077 7.300053 6.144434 4.914843 47 H 6.773554 7.929203 8.084590 7.121571 5.810533 48 H 7.826557 8.928639 8.928148 7.816270 6.534867 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395957 2.380279 2.723385 2.395500 1.384939 32 H 5.626310 5.611802 6.434424 7.199640 7.211711 33 H 3.139100 3.651137 4.059758 4.058451 3.593009 34 H 3.193686 3.609097 4.993778 5.875527 5.632160 35 H 2.761126 4.038796 4.995882 5.052049 4.099009 36 H 7.294957 8.307920 9.595262 10.023948 9.208581 37 H 8.336521 9.142937 10.512577 11.159992 10.517928 38 H 10.052521 10.629919 12.015177 12.846570 12.382701 39 H 8.139611 8.173583 9.456797 10.591379 10.572993 40 H 5.885303 6.113580 7.452944 8.462797 8.305595 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411440 3.870182 3.380227 2.164331 1.084430 44 H 2.738363 3.986809 4.924686 4.980570 4.046575 45 H 3.459716 4.486823 5.711445 6.134234 5.429872 46 H 3.321293 3.651949 4.734083 5.439962 5.222890 47 H 4.004648 4.723698 5.636633 5.958200 5.404406 48 H 2.663040 3.187351 3.924803 4.234177 3.847355 31 32 33 34 35 31 C 0.000000 32 H 6.474736 0.000000 33 H 3.096641 4.161173 0.000000 34 H 4.431781 5.006265 4.955061 0.000000 35 H 2.827929 7.117711 4.774109 3.479570 0.000000 36 H 7.848876 8.734543 8.544513 5.221370 5.204331 37 H 9.140929 8.379625 9.278427 5.636651 6.814502 38 H 11.036705 9.124249 10.903825 7.024765 8.939321 39 H 9.433602 7.367300 9.477120 5.013453 8.079082 40 H 7.116501 6.442517 7.555988 2.745177 5.623868 41 H 3.368759 5.269161 4.209917 3.169422 4.519594 42 H 3.389588 7.981361 4.825465 6.929591 6.059129 43 H 2.135596 8.002025 4.102809 6.553201 4.570973 44 H 2.802977 5.152989 2.684236 3.639716 2.561259 45 H 4.102921 4.594125 3.789910 2.552691 3.023438 46 H 4.246936 7.399136 6.235513 2.645291 3.062039 47 H 4.425975 8.583119 6.822670 3.878723 2.513590 48 H 3.064515 7.871963 5.722039 3.742020 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306244 0.000000 38 H 4.708678 2.457353 0.000000 39 H 6.300844 4.958543 4.304358 0.000000 40 H 4.762378 4.299319 4.957738 2.473261 0.000000 41 H 8.205808 8.805899 10.089066 7.325678 5.423860 42 H 11.086976 12.243172 13.918260 11.567078 9.481695 43 H 9.720078 11.164943 13.133947 11.536928 9.226440 44 H 6.026927 7.105289 9.057710 8.292736 6.097808 45 H 4.824239 5.524301 7.339406 6.662780 4.587174 46 H 5.804911 6.869983 8.446138 6.371968 4.036487 47 H 5.371504 6.958575 8.857947 7.541248 5.154874 48 H 6.700666 8.106390 9.918053 8.081845 5.697024 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953017 2.522813 0.000000 44 H 4.472759 5.980396 4.525143 0.000000 45 H 4.562841 7.193157 6.080594 1.772827 0.000000 46 H 3.490854 6.395502 6.058336 4.762405 4.401566 47 H 4.892013 6.872576 5.984581 4.908073 4.821360 48 H 3.550090 5.131429 4.545191 4.413757 4.734835 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305669 0.0724291 0.0656209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9869339021 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= 0.000018 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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 214. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3164 1676. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 214. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3142 761. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 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 -0.000000028 0.000000023 -0.000000116 2 9 0.000000219 0.000000691 0.000000413 3 9 0.000000129 0.000000839 0.000000165 4 8 0.000000025 0.000000121 0.000000005 5 7 0.000000149 -0.000000113 0.000000597 6 7 0.000000162 -0.000000160 0.000000353 7 7 0.000000582 -0.000000081 0.000000901 8 7 -0.000000076 -0.000000136 -0.000000287 9 7 -0.000000449 -0.000001489 -0.000000804 10 6 0.000000287 -0.000000150 0.000000596 11 6 0.000000312 0.000000046 0.000000709 12 6 0.000000146 0.000000135 0.000000357 13 6 -0.000000004 0.000000291 0.000000053 14 6 -0.000000024 0.000000342 -0.000000076 15 6 -0.000000082 0.000000557 -0.000000270 16 6 -0.000000016 0.000000117 -0.000000054 17 6 -0.000000210 -0.000000283 -0.000000199 18 6 -0.000000152 -0.000000244 -0.000000380 19 6 -0.000000330 -0.000001327 -0.000000644 20 6 -0.000000192 -0.000000621 -0.000000365 21 6 -0.000000233 -0.000000810 -0.000000363 22 6 -0.000000318 -0.000001071 -0.000000503 23 6 -0.000000293 -0.000001075 -0.000000601 24 6 -0.000000241 -0.000000828 -0.000000532 25 6 -0.000000282 -0.000000564 -0.000000525 26 6 0.000000098 0.000000524 0.000000219 27 6 0.000000067 0.000000585 0.000000161 28 6 0.000000126 0.000000814 0.000000256 29 6 0.000000218 0.000000997 0.000000367 30 6 0.000000238 0.000000966 0.000000424 31 6 0.000000222 0.000000710 0.000000391 32 1 0.000000244 -0.000000435 0.000000626 33 1 0.000000312 0.000000347 0.000000685 34 1 -0.000000023 -0.000000062 -0.000000081 35 1 0.000000039 0.000000452 0.000000061 36 1 -0.000000159 -0.000000384 -0.000000313 37 1 -0.000000189 -0.000000837 -0.000000346 38 1 -0.000000293 -0.000001250 -0.000000518 39 1 -0.000000323 -0.000000818 -0.000000646 40 1 -0.000000222 -0.000000383 -0.000000474 41 1 0.000000045 0.000000419 0.000000034 42 1 0.000000242 0.000001190 0.000000426 43 1 0.000000292 0.000001115 0.000000530 44 1 0.000000221 0.000000245 0.000000473 45 1 0.000000155 -0.000000098 0.000000280 46 1 -0.000000163 0.000000405 -0.000000381 47 1 -0.000000161 0.000000566 -0.000000389 48 1 -0.000000070 0.000000719 -0.000000217 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001489 RMS 0.000000479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000181 RMS 0.000000037 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= 4.64D-11 DEPred=-1.08D-11 R=-4.28D+00 Trust test=-4.28D+00 RLast= 7.18D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 -1 1 -1 1 ITU= 0 -1 1 0 Eigenvalues --- 0.00202 0.00319 0.00328 0.00410 0.00715 Eigenvalues --- 0.00921 0.00954 0.01283 0.01413 0.01641 Eigenvalues --- 0.01804 0.01902 0.02041 0.02077 0.02078 Eigenvalues --- 0.02139 0.02147 0.02169 0.02185 0.02193 Eigenvalues --- 0.02199 0.02211 0.02219 0.02232 0.02237 Eigenvalues --- 0.02245 0.02262 0.02271 0.02295 0.02403 Eigenvalues --- 0.02443 0.02499 0.03182 0.04537 0.04746 Eigenvalues --- 0.04847 0.05018 0.05409 0.05540 0.05598 Eigenvalues --- 0.05706 0.05863 0.06299 0.06714 0.07235 Eigenvalues --- 0.07391 0.08505 0.08631 0.09770 0.12672 Eigenvalues --- 0.15021 0.15336 0.15739 0.15880 0.15953 Eigenvalues --- 0.15980 0.16001 0.16001 0.16006 0.16008 Eigenvalues --- 0.16021 0.16048 0.16141 0.16808 0.18026 Eigenvalues --- 0.19028 0.19376 0.20636 0.21655 0.22103 Eigenvalues --- 0.22239 0.22902 0.23107 0.23429 0.23855 Eigenvalues --- 0.24240 0.24520 0.24754 0.24929 0.24993 Eigenvalues --- 0.25043 0.25226 0.25746 0.25952 0.26629 Eigenvalues --- 0.27447 0.28002 0.29503 0.29892 0.30665 Eigenvalues --- 0.32362 0.33447 0.34456 0.34495 0.34560 Eigenvalues --- 0.34643 0.34692 0.34811 0.34941 0.35339 Eigenvalues --- 0.35419 0.35455 0.35466 0.35494 0.35502 Eigenvalues --- 0.35662 0.35867 0.35978 0.36556 0.36854 Eigenvalues --- 0.39704 0.40593 0.41247 0.41881 0.42423 Eigenvalues --- 0.42965 0.43950 0.45502 0.45853 0.46708 Eigenvalues --- 0.46909 0.46985 0.47348 0.47676 0.47681 Eigenvalues --- 0.48086 0.48292 0.49275 0.51260 0.52171 Eigenvalues --- 0.52711 0.54086 0.54319 0.56515 0.59543 Eigenvalues --- 0.63244 0.68137 1.26497 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-2.68881097D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01977738D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002235 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 0.00000 0.00000 -0.00000 -0.00000 3.27903 R2 3.23777 -0.00000 0.00000 -0.00000 -0.00000 3.23777 R3 2.55707 -0.00000 0.00000 -0.00000 -0.00000 2.55707 R4 2.53667 0.00000 0.00000 0.00000 0.00000 2.53667 R5 2.64916 0.00000 0.00000 0.00000 0.00000 2.64916 R6 1.84578 0.00000 0.00000 -0.00000 -0.00000 1.84578 R7 2.54818 -0.00000 0.00000 -0.00000 -0.00000 2.54818 R8 2.54156 0.00000 0.00000 -0.00000 -0.00000 2.54156 R9 2.72919 -0.00000 0.00000 0.00000 0.00000 2.72919 R10 2.49586 0.00000 0.00000 0.00000 0.00000 2.49586 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49618 0.00000 0.00000 0.00000 0.00000 2.49618 R13 2.46433 -0.00000 0.00000 0.00000 0.00000 2.46433 R14 2.60306 0.00000 0.00000 -0.00000 -0.00000 2.60306 R15 2.19649 -0.00000 0.00000 0.00000 0.00000 2.19649 R16 2.04433 -0.00000 0.00000 -0.00000 -0.00000 2.04433 R17 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R18 2.93360 -0.00000 0.00000 0.00000 0.00000 2.93360 R19 2.06229 0.00000 0.00000 -0.00000 -0.00000 2.06229 R20 2.06255 -0.00000 0.00000 -0.00000 -0.00000 2.06255 R21 2.95554 -0.00000 0.00000 -0.00000 -0.00000 2.95554 R22 2.87914 -0.00000 0.00000 -0.00000 -0.00000 2.87914 R23 2.89676 -0.00000 0.00000 0.00000 0.00000 2.89676 R24 2.84058 -0.00000 0.00000 0.00000 0.00000 2.84058 R25 2.06661 0.00000 0.00000 0.00000 0.00000 2.06661 R26 2.06442 -0.00000 0.00000 0.00000 0.00000 2.06442 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06500 -0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59094 0.00000 0.00000 0.00000 0.00000 2.59095 R30 2.04201 -0.00000 0.00000 -0.00000 -0.00000 2.04201 R31 2.77577 0.00000 0.00000 0.00000 0.00000 2.77577 R32 2.70034 0.00000 0.00000 -0.00000 -0.00000 2.70034 R33 2.64985 0.00000 0.00000 0.00000 0.00000 2.64985 R34 2.64868 0.00000 0.00000 -0.00000 -0.00000 2.64868 R35 2.61651 0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05052 -0.00000 0.00000 -0.00000 -0.00000 2.05052 R37 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64725 0.00000 0.00000 -0.00000 -0.00000 2.64725 R40 2.61851 0.00000 0.00000 0.00000 0.00000 2.61851 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 2.63625 -0.00000 0.00000 -0.00000 -0.00000 2.63625 R44 2.63798 -0.00000 0.00000 -0.00000 -0.00000 2.63798 R45 2.61936 -0.00000 0.00000 -0.00000 -0.00000 2.61936 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61876 -0.00000 0.00000 0.00000 0.00000 2.61876 R48 2.62818 0.00000 0.00000 -0.00000 -0.00000 2.62818 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61715 0.00000 0.00000 0.00000 0.00000 2.61715 R51 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56465 0.00000 0.00000 0.00000 0.00000 1.56465 A2 1.85758 0.00000 0.00000 0.00000 0.00000 1.85758 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.11036 0.00000 0.00000 -0.00000 -0.00000 2.11036 A5 2.25826 0.00000 0.00000 0.00000 0.00000 2.25826 A6 1.78747 0.00000 0.00000 0.00000 0.00000 1.78747 A7 1.78454 -0.00000 0.00000 0.00000 0.00000 1.78454 A8 1.96018 -0.00000 0.00000 0.00000 0.00000 1.96018 A9 2.01053 -0.00000 0.00000 -0.00000 -0.00000 2.01053 A10 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A11 2.15121 -0.00000 0.00000 0.00000 0.00000 2.15121 A12 1.92827 0.00000 0.00000 0.00000 0.00000 1.92827 A13 2.14580 -0.00000 0.00000 -0.00000 -0.00000 2.14580 A14 2.20906 -0.00000 0.00000 0.00000 0.00000 2.20906 A15 1.96613 -0.00000 0.00000 -0.00000 -0.00000 1.96613 A16 1.90001 0.00000 0.00000 0.00000 0.00000 1.90001 A17 1.85811 0.00000 0.00000 -0.00000 -0.00000 1.85811 A18 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A19 1.91261 0.00000 0.00000 -0.00000 -0.00000 1.91261 A20 1.89580 -0.00000 0.00000 0.00000 0.00000 1.89580 A21 1.91772 -0.00000 0.00000 -0.00000 -0.00000 1.91772 A22 1.92664 -0.00000 0.00000 0.00000 0.00000 1.92664 A23 1.87161 0.00000 0.00000 -0.00000 -0.00000 1.87161 A24 1.90814 0.00000 0.00000 0.00000 0.00000 1.90814 A25 1.91361 -0.00000 0.00000 0.00000 0.00000 1.91361 A26 1.92589 -0.00000 0.00000 -0.00000 -0.00000 1.92589 A27 1.94557 -0.00000 0.00000 0.00000 0.00000 1.94557 A28 1.92735 0.00000 0.00000 0.00000 0.00000 1.92735 A29 1.88481 0.00000 0.00000 0.00000 0.00000 1.88481 A30 1.91094 -0.00000 0.00000 -0.00000 -0.00000 1.91094 A31 1.90346 0.00000 0.00000 -0.00000 -0.00000 1.90346 A32 1.89059 0.00000 0.00000 -0.00000 -0.00000 1.89059 A33 1.92333 0.00000 0.00000 0.00000 0.00000 1.92333 A34 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A35 1.93064 -0.00000 0.00000 0.00000 0.00000 1.93064 A36 1.89681 0.00000 0.00000 -0.00000 -0.00000 1.89681 A37 1.89567 0.00000 0.00000 0.00000 0.00000 1.89567 A38 1.88984 0.00000 0.00000 -0.00000 -0.00000 1.88984 A39 1.98237 0.00000 0.00000 0.00000 0.00000 1.98237 A40 2.14282 0.00000 0.00000 -0.00000 -0.00000 2.14282 A41 2.15772 -0.00000 0.00000 0.00000 0.00000 2.15772 A42 1.92753 -0.00000 0.00000 -0.00000 -0.00000 1.92753 A43 2.10675 0.00000 0.00000 -0.00000 -0.00000 2.10674 A44 2.24865 0.00000 0.00000 0.00000 0.00000 2.24865 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08828 -0.00000 0.00000 0.00000 0.00000 2.08828 A47 2.20485 0.00000 0.00000 -0.00000 -0.00000 2.20485 A48 2.11523 0.00000 0.00000 0.00000 0.00000 2.11523 A49 2.09293 -0.00000 0.00000 0.00000 0.00000 2.09293 A50 2.07503 0.00000 0.00000 -0.00000 -0.00000 2.07503 A51 2.10856 -0.00000 0.00000 0.00000 0.00000 2.10856 A52 2.09844 -0.00000 0.00000 0.00000 0.00000 2.09844 A53 2.07604 0.00000 0.00000 -0.00000 -0.00000 2.07604 A54 2.09029 0.00000 0.00000 0.00000 0.00000 2.09029 A55 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A56 2.09297 -0.00000 0.00000 -0.00000 -0.00000 2.09297 A57 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09377 A58 2.09562 0.00000 0.00000 0.00000 0.00000 2.09562 A59 2.09378 -0.00000 0.00000 -0.00000 -0.00000 2.09378 A60 2.09023 -0.00000 0.00000 -0.00000 -0.00000 2.09023 A61 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A62 2.09994 -0.00000 0.00000 -0.00000 -0.00000 2.09994 A63 2.10844 -0.00000 0.00000 0.00000 0.00000 2.10844 A64 2.08255 -0.00000 0.00000 0.00000 0.00000 2.08255 A65 2.09216 0.00000 0.00000 -0.00000 -0.00000 2.09216 A66 2.09985 0.00000 0.00000 0.00000 0.00000 2.09985 A67 2.14042 -0.00000 0.00000 -0.00000 -0.00000 2.14042 A68 2.04281 0.00000 0.00000 0.00000 0.00000 2.04281 A69 2.09460 -0.00000 0.00000 -0.00000 -0.00000 2.09460 A70 2.08652 0.00000 0.00000 0.00000 0.00000 2.08652 A71 2.10207 -0.00000 0.00000 -0.00000 -0.00000 2.10207 A72 2.07032 -0.00000 0.00000 -0.00000 -0.00000 2.07032 A73 2.07625 0.00000 0.00000 0.00000 0.00000 2.07626 A74 2.13661 -0.00000 0.00000 -0.00000 -0.00000 2.13661 A75 2.06268 -0.00000 0.00000 0.00000 0.00000 2.06268 A76 2.10028 0.00000 0.00000 0.00000 0.00000 2.10028 A77 2.12022 -0.00000 0.00000 -0.00000 -0.00000 2.12022 A78 2.08244 -0.00000 0.00000 -0.00000 -0.00000 2.08244 A79 2.11981 -0.00000 0.00000 -0.00000 -0.00000 2.11981 A80 2.08094 0.00000 0.00000 0.00000 0.00000 2.08094 A81 2.08299 -0.00000 0.00000 -0.00000 -0.00000 2.08299 A82 2.05295 0.00000 0.00000 0.00000 0.00000 2.05295 A83 2.14724 -0.00000 0.00000 -0.00000 -0.00000 2.14724 A84 3.14101 0.00000 0.00000 -0.00000 -0.00000 3.14101 A85 3.14243 0.00000 0.00000 -0.00000 -0.00000 3.14243 D1 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D2 3.11764 -0.00000 0.00000 -0.00001 -0.00001 3.11764 D3 0.00680 0.00000 0.00000 0.00000 0.00000 0.00680 D4 -3.11240 0.00000 0.00000 -0.00000 -0.00000 -3.11241 D5 1.26821 0.00000 0.00000 0.00000 0.00000 1.26821 D6 -0.83759 -0.00000 0.00000 0.00000 0.00000 -0.83759 D7 -2.93621 0.00000 0.00000 0.00000 0.00000 -2.93621 D8 0.00279 0.00000 0.00000 0.00000 0.00000 0.00279 D9 3.11014 0.00000 0.00000 0.00000 0.00000 3.11014 D10 -0.00386 -0.00000 0.00000 -0.00000 -0.00000 -0.00386 D11 -3.13549 -0.00000 0.00000 -0.00000 -0.00000 -3.13549 D12 -3.10744 0.00000 0.00000 0.00000 0.00000 -3.10744 D13 0.04412 -0.00000 0.00000 0.00000 0.00000 0.04412 D14 -1.56805 -0.00000 0.00000 -0.00001 -0.00001 -1.56807 D15 2.56941 -0.00000 0.00000 -0.00002 -0.00002 2.56939 D16 0.52870 -0.00000 0.00000 -0.00002 -0.00002 0.52869 D17 1.53181 -0.00000 0.00000 -0.00002 -0.00002 1.53180 D18 -0.61391 -0.00000 0.00000 -0.00002 -0.00002 -0.61393 D19 -2.65462 -0.00000 0.00000 -0.00002 -0.00002 -2.65463 D20 -0.00092 -0.00000 0.00000 -0.00000 -0.00000 -0.00092 D21 3.13317 0.00000 0.00000 -0.00000 -0.00000 3.13317 D22 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D23 -3.13523 -0.00000 0.00000 -0.00000 -0.00000 -3.13523 D24 0.00303 -0.00000 0.00000 0.00000 0.00000 0.00303 D25 3.13421 0.00000 0.00000 0.00000 0.00000 3.13421 D26 -0.00791 0.00000 0.00000 -0.00000 -0.00000 -0.00791 D27 -3.12470 0.00000 0.00000 0.00001 0.00001 -3.12469 D28 0.01347 0.00000 0.00000 0.00000 0.00000 0.01347 D29 3.14091 -0.00000 0.00000 -0.00000 -0.00000 3.14091 D30 0.92021 -0.00000 0.00000 -0.00001 -0.00001 0.92020 D31 3.03715 -0.00000 0.00000 -0.00001 -0.00001 3.03714 D32 -1.13261 -0.00000 0.00000 -0.00001 -0.00001 -1.13261 D33 3.04977 -0.00000 0.00000 -0.00001 -0.00001 3.04976 D34 -1.11648 -0.00000 0.00000 -0.00001 -0.00001 -1.11649 D35 0.99695 -0.00000 0.00000 -0.00001 -0.00001 0.99694 D36 -1.14484 0.00000 0.00000 -0.00000 -0.00000 -1.14485 D37 0.97209 0.00000 0.00000 -0.00000 -0.00000 0.97209 D38 3.08552 -0.00000 0.00000 -0.00000 -0.00000 3.08552 D39 -1.05116 0.00000 0.00000 -0.00000 -0.00000 -1.05116 D40 1.07717 -0.00000 0.00000 -0.00000 -0.00000 1.07717 D41 3.14143 0.00000 0.00000 -0.00000 -0.00000 3.14143 D42 3.12051 -0.00000 0.00000 -0.00000 -0.00000 3.12050 D43 -1.03435 -0.00000 0.00000 -0.00000 -0.00000 -1.03435 D44 1.02991 0.00000 0.00000 -0.00000 -0.00000 1.02991 D45 1.01455 -0.00000 0.00000 -0.00000 -0.00000 1.01455 D46 -3.14031 -0.00000 0.00000 -0.00000 -0.00000 -3.14031 D47 -1.07604 0.00000 0.00000 -0.00000 -0.00000 -1.07605 D48 -0.01355 0.00000 0.00000 0.00000 0.00000 -0.01355 D49 -3.13893 -0.00000 0.00000 0.00000 0.00000 -3.13893 D50 2.06785 -0.00000 0.00000 0.00000 0.00000 2.06785 D51 -1.05753 -0.00000 0.00000 0.00000 0.00000 -1.05753 D52 -2.11265 0.00000 0.00000 0.00000 0.00000 -2.11265 D53 1.04515 0.00000 0.00000 0.00000 0.00000 1.04515 D54 1.00613 -0.00000 0.00000 0.00000 0.00000 1.00613 D55 3.10147 -0.00000 0.00000 0.00000 0.00000 3.10147 D56 -1.09035 -0.00000 0.00000 0.00000 0.00000 -1.09034 D57 -1.13166 0.00000 0.00000 0.00000 0.00000 -1.13166 D58 0.96369 0.00000 0.00000 0.00000 0.00000 0.96369 D59 3.05506 -0.00000 0.00000 -0.00000 -0.00000 3.05506 D60 3.08566 0.00000 0.00000 0.00000 0.00000 3.08566 D61 -1.10218 0.00000 0.00000 0.00000 0.00000 -1.10218 D62 0.98919 0.00000 0.00000 0.00000 0.00000 0.98919 D63 2.36235 0.00000 0.00000 0.00001 0.00001 2.36237 D64 -0.80628 0.00000 0.00000 0.00001 0.00001 -0.80628 D65 -1.77222 0.00000 0.00000 0.00001 0.00001 -1.77221 D66 1.34233 -0.00000 0.00000 0.00001 0.00001 1.34233 D67 0.30163 0.00000 0.00000 0.00001 0.00001 0.30164 D68 -2.86700 -0.00000 0.00000 0.00001 0.00001 -2.86700 D69 -0.01274 -0.00000 0.00000 -0.00000 -0.00000 -0.01274 D70 -3.13907 -0.00000 0.00000 -0.00000 -0.00000 -3.13907 D71 3.10414 -0.00000 0.00000 0.00000 0.00000 3.10414 D72 -0.02219 0.00000 0.00000 0.00000 0.00000 -0.02219 D73 2.87541 0.00000 0.00000 0.00002 0.00002 2.87543 D74 -0.26763 0.00000 0.00000 0.00002 0.00002 -0.26761 D75 -0.28223 0.00000 0.00000 0.00002 0.00002 -0.28220 D76 2.85792 0.00000 0.00000 0.00002 0.00002 2.85794 D77 3.12990 -0.00000 0.00000 0.00000 0.00000 3.12990 D78 -0.03036 0.00000 0.00000 0.00000 0.00000 -0.03036 D79 -0.01026 -0.00000 0.00000 0.00000 0.00000 -0.01026 D80 3.11267 0.00000 0.00000 0.00000 0.00000 3.11267 D81 -3.13300 -0.00000 0.00000 -0.00000 -0.00000 -3.13300 D82 0.00040 0.00000 0.00000 -0.00000 -0.00000 0.00040 D83 0.00718 -0.00000 0.00000 -0.00000 -0.00000 0.00718 D84 3.14058 0.00000 0.00000 -0.00000 -0.00000 3.14058 D85 0.00621 0.00000 0.00000 0.00000 0.00000 0.00622 D86 3.13849 0.00000 0.00000 0.00000 0.00000 3.13849 D87 -3.11695 0.00000 0.00000 -0.00000 -0.00000 -3.11695 D88 0.01532 -0.00000 0.00000 -0.00000 -0.00000 0.01532 D89 3.13930 -0.00000 0.00000 -0.00000 -0.00000 3.13930 D90 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D91 0.00699 -0.00000 0.00000 -0.00000 -0.00000 0.00699 D92 -3.13128 -0.00000 0.00000 -0.00000 -0.00000 -3.13128 D93 3.14085 -0.00000 0.00000 -0.00000 -0.00000 3.14085 D94 0.00273 -0.00000 0.00000 -0.00000 -0.00000 0.00272 D95 -0.00406 -0.00000 0.00000 -0.00000 -0.00000 -0.00406 D96 3.14100 -0.00000 0.00000 -0.00000 -0.00000 3.14099 D97 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00010 D98 -3.13346 -0.00000 0.00000 0.00000 0.00000 -3.13346 D99 3.13801 0.00000 0.00000 0.00000 0.00000 3.13801 D100 0.00466 -0.00000 0.00000 0.00000 0.00000 0.00466 D101 -3.12612 -0.00000 0.00000 -0.00000 -0.00000 -3.12612 D102 0.01441 -0.00000 0.00000 -0.00000 -0.00000 0.01441 D103 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D104 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D105 -0.01260 0.00000 0.00000 -0.00000 -0.00000 -0.01260 D106 3.12606 0.00000 0.00000 0.00000 0.00000 3.12607 D107 -3.13848 -0.00000 0.00000 -0.00000 -0.00000 -3.13848 D108 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D109 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D110 -0.00037 0.00000 0.00000 -0.00000 -0.00000 -0.00037 D111 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D112 -3.14090 -0.00000 0.00000 -0.00000 -0.00000 -3.14090 D113 -3.14117 -0.00000 0.00000 -0.00000 -0.00000 -3.14117 D114 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D115 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D116 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D117 0.00007 -0.00000 0.00000 -0.00000 -0.00000 0.00007 D118 -3.14079 -0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D120 0.00106 -0.00000 0.00000 0.00000 0.00000 0.00106 D121 3.13842 0.00000 0.00000 0.00000 0.00000 3.13842 D122 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D123 -0.00389 0.00000 0.00000 0.00000 0.00000 -0.00389 D124 3.14058 -0.00000 0.00000 -0.00000 -0.00000 3.14058 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=-1.038662D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963930 7.975233 6.692538 2 9 0 -2.001262 10.812197 2.800646 3 9 0 2.380786 9.369807 -0.041612 4 8 0 1.081694 8.427958 4.472778 5 7 0 1.113063 11.199951 5.092890 6 7 0 2.115471 10.928005 5.952836 7 7 0 2.702501 12.609285 4.559577 8 7 0 -0.488441 7.381190 6.490048 9 7 0 3.763522 4.213868 11.973991 10 6 0 3.041953 11.797871 5.593186 11 6 0 1.480437 12.199208 4.271078 12 6 0 -0.110829 10.433501 5.113687 13 6 0 -0.055748 9.193711 4.181044 14 6 0 -1.351872 8.340595 4.376922 15 6 0 -1.362352 7.116078 3.454840 16 6 0 -1.474214 7.892842 5.806631 17 6 0 -2.183561 7.277736 8.049043 18 6 0 -0.863940 7.032998 7.768804 19 6 0 2.979741 4.694534 11.262891 20 6 0 0.123598 6.439556 8.679948 21 6 0 -0.114775 6.363647 10.059694 22 6 0 0.815691 5.790158 10.909669 23 6 0 2.015254 5.284745 10.389202 24 6 0 2.268880 5.362439 9.013683 25 6 0 1.328766 5.935270 8.172202 26 6 0 0.065413 9.648017 2.731832 27 6 0 1.181924 9.294127 1.974003 28 6 0 1.294463 9.726219 0.661786 29 6 0 0.328215 10.510799 0.052514 30 6 0 -0.790364 10.871020 0.796337 31 6 0 -0.900857 10.438657 2.107409 32 1 0 3.995473 11.851799 6.101328 33 1 0 0.834206 12.593220 3.499011 34 1 0 0.907116 7.988422 5.327388 35 1 0 -2.211778 8.973384 4.140055 36 1 0 -2.733604 7.070139 8.955697 37 1 0 -1.028481 6.771447 10.479520 38 1 0 0.624277 5.738266 11.976020 39 1 0 3.197562 4.971633 8.611800 40 1 0 1.519911 5.989504 7.106330 41 1 0 1.956950 8.682328 2.418509 42 1 0 0.450732 10.829924 -0.976326 43 1 0 -1.578966 11.482783 0.372260 44 1 0 -0.940221 11.085501 4.834442 45 1 0 -0.254947 10.108843 6.145721 46 1 0 -0.479323 6.499206 3.636942 47 1 0 -2.254903 6.511471 3.634827 48 1 0 -1.362593 7.423915 2.406345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911406 0.000000 3 F 8.709742 5.418604 0.000000 4 O 4.636741 4.240900 4.791078 0.000000 5 N 5.438708 3.886354 5.596397 2.840681 0.000000 6 N 5.921684 5.186251 6.199337 3.083749 1.348438 7 N 7.624460 5.333736 5.636369 4.485315 2.190196 8 N 2.553808 5.260430 7.406055 2.762323 4.370331 9 N 9.343459 12.685461 13.148018 9.012156 10.157747 10 C 7.203594 5.848405 6.171189 4.056383 2.080486 11 C 6.592255 4.025940 5.235975 3.797632 1.344936 12 C 4.083630 3.011196 5.823804 2.419728 1.444226 13 C 4.031106 2.882710 4.878374 1.401878 2.494509 14 C 2.845047 3.002527 5.874986 2.437019 3.842451 15 C 3.712935 3.807555 5.596031 2.954756 5.048654 16 C 1.735187 4.223311 7.158519 2.932265 4.259154 17 C 1.713355 6.330191 9.522012 4.977406 5.915263 18 C 2.540889 6.344953 8.774481 4.073720 5.332218 19 C 8.184030 11.569174 12.247805 7.977887 9.158267 20 C 3.980067 7.628972 9.473483 4.750997 6.042134 21 C 4.696024 8.720218 10.830568 6.075076 7.040353 22 C 6.069949 9.945468 11.627293 6.961487 7.949163 23 C 6.759906 10.211332 11.208176 6.764273 7.990903 24 C 6.292592 9.302462 9.903024 5.605946 7.126364 25 C 4.977761 7.982926 8.964905 4.467693 6.102914 26 C 5.259497 2.373014 3.623582 2.356324 3.013414 27 C 6.418112 3.622230 2.346423 2.646539 3.655730 28 C 7.587479 4.076257 1.342347 4.031676 4.673272 29 C 7.833086 3.615181 2.350270 4.944157 5.147456 30 C 6.919187 2.342432 3.607214 4.794723 4.710795 31 C 5.598940 1.353145 4.065700 3.683530 3.680834 32 H 7.988152 6.923590 6.819326 4.781734 3.122521 33 H 6.778662 3.420473 5.031731 4.284727 2.135278 34 H 4.104730 4.776692 5.736382 0.976743 3.226658 35 H 2.842042 2.284637 6.223756 3.354870 4.113400 36 H 2.448293 7.240440 10.601747 6.041253 6.839113 37 H 4.419989 8.731499 11.360845 6.578588 7.294768 38 H 6.767159 10.808594 12.676627 7.983878 8.800363 39 H 7.118228 9.742149 9.741283 5.792632 7.451162 40 H 4.921298 7.361789 7.953655 3.615755 5.600734 41 H 6.556094 4.511077 2.589297 2.247397 3.768671 42 H 8.866828 4.503122 2.594368 5.988346 6.116452 43 H 7.359819 2.554423 4.507282 5.764140 5.441632 44 H 4.149902 2.310157 6.143988 3.358791 2.072647 45 H 3.491402 3.838470 6.765822 2.722264 2.042161 46 H 4.205781 4.649471 5.472873 2.618297 5.172280 47 H 3.463368 4.388215 6.570837 3.938014 5.954073 48 H 4.608652 3.470421 4.877691 3.354516 5.254030 6 7 8 9 10 6 N 0.000000 7 N 2.261078 0.000000 8 N 4.432703 6.421978 0.000000 9 N 9.167880 11.250881 7.627893 0.000000 10 C 1.320751 1.357191 5.724955 9.937426 0.000000 11 C 2.201712 1.320922 5.658057 11.327533 2.085035 12 C 2.430045 3.599430 3.369505 10.037839 3.468639 13 C 3.295635 4.406514 2.967146 10.005782 4.286204 14 C 4.604418 5.890077 2.476141 10.045525 5.721691 15 C 5.732890 6.922340 3.169620 10.357284 6.774187 16 C 4.703130 6.422221 1.304069 8.888479 5.974159 17 C 6.016663 8.029657 2.305341 7.756307 7.332725 18 C 5.229313 7.356196 1.377481 6.858899 6.534013 19 C 8.234064 10.375672 6.482781 1.162331 9.088830 20 C 5.617017 7.854537 2.461083 5.390125 6.837868 21 C 6.532507 8.786144 3.730602 4.829831 7.710086 22 C 7.256521 9.507061 4.874955 3.508159 8.325494 23 C 7.178981 9.386465 5.085958 2.591288 8.153324 24 C 6.353569 8.517268 4.248165 3.509500 7.328862 25 C 5.520136 7.712372 2.867502 4.831652 6.629964 26 C 4.026906 4.366233 4.423736 11.341229 4.654998 27 C 4.401384 4.470752 5.181131 11.509710 4.777753 28 C 5.487581 5.048506 6.530433 12.823738 5.627092 29 C 6.179170 5.509491 7.204390 13.913098 6.302378 30 C 5.919172 5.420668 6.684939 13.783885 6.209304 31 C 4.911721 4.869183 5.359638 12.563991 5.435426 32 H 2.099964 2.150013 6.343732 9.637425 1.081812 33 H 3.230454 2.148390 6.153126 12.272722 3.145201 34 H 3.239206 5.016504 1.915226 8.159880 4.374937 35 H 5.082500 6.127472 3.320759 10.942018 6.139300 36 H 6.885771 8.919599 3.349169 7.712394 8.186269 37 H 6.903063 9.112975 4.071771 5.633643 8.106148 38 H 8.089239 10.321508 5.833800 3.489793 9.127132 39 H 6.612064 8.660216 4.888192 3.492684 7.465506 40 H 5.106274 7.190687 2.519935 5.646308 6.192200 41 H 4.190424 4.534425 4.924462 10.702245 4.578472 42 H 7.127009 6.235609 8.277835 14.915009 7.128102 43 H 6.715613 6.093733 7.445779 14.696239 6.979271 44 H 3.257739 3.958142 4.082530 10.968942 4.115929 45 H 2.515375 4.185040 2.759197 9.212358 3.745352 46 H 5.631215 6.950419 2.986334 9.629687 6.655984 47 H 6.631675 7.912923 3.468298 10.537650 7.735494 48 H 6.078912 6.931771 4.176433 11.319068 6.977640 11 12 13 14 15 11 C 0.000000 12 C 2.521872 0.000000 13 C 3.376534 1.552397 0.000000 14 C 4.787700 2.542295 1.564006 0.000000 15 C 5.880979 3.914509 2.559521 1.532902 0.000000 16 C 5.443590 2.965458 2.519293 1.503169 2.479273 17 C 7.205469 4.782404 4.812480 3.912269 4.669819 18 C 6.664827 4.379526 4.265428 3.667799 4.343454 19 C 10.365978 8.961032 8.922407 8.914775 9.256528 20 C 7.379210 5.359550 5.278037 4.930212 5.474256 21 C 8.372965 6.405210 6.524667 6.142689 6.763630 22 C 9.251416 7.484149 7.590650 7.340288 7.878858 23 C 9.248095 7.672091 7.623011 7.538121 7.927633 24 C 8.357951 6.825588 6.590671 6.593846 6.867447 25 C 7.380969 5.626814 5.335135 5.232166 5.557871 26 C 3.298507 2.514215 1.523577 2.534634 2.995325 27 C 3.715530 3.581480 2.532380 3.619858 3.661983 28 C 4.379184 4.721707 3.806811 4.767104 4.655390 29 C 4.687710 5.080768 4.350507 5.121815 5.094897 30 C 4.358262 4.392345 3.848281 4.420286 4.636205 31 C 3.667638 3.108356 2.562042 3.123455 3.614980 32 H 3.129842 4.455190 5.212035 6.625422 7.624778 33 H 1.081178 2.857386 3.579644 4.861531 5.901348 34 H 4.378950 2.657121 1.921961 2.475972 3.068860 35 H 4.904647 2.737497 2.167646 1.093602 2.154212 36 H 8.124725 5.740401 5.871779 4.948578 5.669380 37 H 8.619746 6.560861 6.817945 6.309399 7.041049 38 H 10.091725 8.347289 8.553606 8.271854 8.857514 39 H 8.603966 7.281089 6.931203 7.069756 7.210111 40 H 6.826466 5.136054 4.615944 4.606998 4.786437 41 H 4.003439 3.821819 2.723783 3.860112 3.813776 42 H 5.520008 6.128684 5.434352 6.172796 6.059304 43 H 5.007394 5.073218 4.697539 5.095315 5.349517 44 H 2.723473 1.091316 2.188170 2.813056 4.223484 45 H 3.300829 1.091452 2.176489 2.731043 4.174186 46 H 6.060760 4.218441 2.781335 2.167862 1.092443 47 H 6.834320 4.708121 3.511275 2.170683 1.092973 48 H 5.862036 4.237242 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735482 6.607681 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719646 3.026244 2.501491 3.716134 1.402242 22 C 5.975445 4.403587 3.772379 2.451177 2.423296 23 C 6.322857 5.203691 4.267626 1.428957 2.798839 24 C 5.540657 4.941976 3.762320 2.451604 2.423591 25 C 4.157489 3.762157 2.485095 3.717191 1.401621 26 C 3.860761 6.240901 5.750922 10.286363 6.758527 27 C 4.869056 7.231766 6.548128 10.520069 7.364668 28 C 6.123420 8.524276 7.900750 11.855018 8.744370 29 C 6.573607 8.983663 8.547366 12.904732 9.541987 30 C 5.868580 8.213064 7.959341 12.724442 9.089803 31 C 4.527047 6.851260 6.606911 11.483765 7.761481 32 H 6.758525 7.930707 7.043807 8.882561 7.136741 33 H 5.722540 7.619979 7.213245 11.281418 8.075559 34 H 2.430955 4.179087 3.163856 7.097583 3.775255 35 H 2.118737 4.261010 4.330079 9.797715 5.699552 36 H 3.489918 1.080586 2.214891 6.603708 2.938925 37 H 4.826189 2.738204 2.728272 4.581820 2.162382 38 H 6.863470 5.067057 4.646696 2.673227 3.406842 39 H 6.182874 5.881437 4.632027 2.674419 3.407154 40 H 3.778452 4.032859 2.685236 4.591847 2.151397 41 H 4.886260 7.128788 6.269239 9.755598 6.899045 42 H 7.638087 10.050613 9.624049 13.922548 10.612539 43 H 6.513910 8.773878 8.661449 13.618663 9.866638 44 H 3.379847 5.136013 5.003906 9.876007 6.124086 45 H 2.551912 3.918846 3.530735 8.121784 4.475407 46 H 2.763979 4.793450 4.183915 8.566041 5.079270 47 H 2.689683 4.480799 4.392782 9.428156 5.578144 48 H 3.434282 5.703980 5.399762 10.234442 6.521949 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426821 1.400862 0.000000 25 C 2.414528 2.788911 2.410298 1.385655 0.000000 26 C 8.032254 9.073202 9.026368 7.917265 6.706577 27 C 8.697560 9.605105 9.358694 8.136138 7.051323 28 C 10.080353 10.988216 10.717689 9.473449 8.413015 29 C 10.841530 11.849046 11.704907 10.515433 9.373682 30 C 10.323885 11.431275 11.449935 10.355105 9.124457 31 C 8.970088 10.101230 10.181091 9.138481 7.876131 32 H 7.917235 8.365085 8.089087 7.319476 6.812134 33 H 9.096742 10.059813 10.113526 9.206198 8.149332 34 H 5.106748 6.000215 5.844639 4.726411 3.533581 35 H 6.800755 8.070078 8.397957 7.541052 6.166344 36 H 2.928516 4.248983 5.272022 5.286251 4.290064 37 H 1.085087 2.132821 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158354 3.409018 3.873519 39 H 3.873716 3.409324 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394009 2.142933 1.084233 41 H 8.249608 9.042505 8.664808 7.390215 6.406709 42 H 11.918942 12.915468 12.742526 11.532534 10.412692 43 H 11.054220 12.213817 12.315567 11.266708 10.003444 44 H 7.090876 8.248167 8.557976 7.779320 6.543227 45 H 5.418978 6.518627 6.814166 6.092885 4.902395 46 H 6.434517 7.421075 7.300057 6.144444 4.914854 47 H 6.773545 7.929197 8.084595 7.121585 5.810548 48 H 7.826555 8.928639 8.928152 7.816277 6.534874 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395956 2.380279 2.723385 2.395500 1.384939 32 H 5.626324 5.611823 6.434451 7.199667 7.211732 33 H 3.139081 3.651106 4.059726 4.058429 3.593000 34 H 3.193685 3.609096 4.993778 5.875526 5.632160 35 H 2.761127 4.038796 4.995883 5.052050 4.099011 36 H 7.294960 8.307921 9.595262 10.023949 9.208585 37 H 8.336542 9.142955 10.512595 11.160011 10.517948 38 H 10.052536 10.629932 12.015191 12.846584 12.382717 39 H 8.139592 8.173561 9.456776 10.591360 10.572974 40 H 5.885279 6.113554 7.452920 8.462775 8.305575 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411440 3.870182 3.380227 2.164331 1.084429 44 H 2.738362 3.986807 4.924684 4.980567 4.046572 45 H 3.459715 4.486825 5.711446 6.134234 5.429871 46 H 3.321291 3.651944 4.734078 5.439957 5.222887 47 H 4.004645 4.723695 5.636628 5.958195 5.404402 48 H 2.663038 3.187347 3.924798 4.234171 3.847350 31 32 33 34 35 31 C 0.000000 32 H 6.474751 0.000000 33 H 3.096634 4.161173 0.000000 34 H 4.431781 5.006258 4.955042 0.000000 35 H 2.827930 7.117712 4.774115 3.479570 0.000000 36 H 7.848881 8.734539 8.544537 5.221371 5.204330 37 H 9.140950 8.379657 9.278478 5.636669 6.814510 38 H 11.036720 9.124267 10.903859 7.024778 8.939325 39 H 9.433584 7.367213 9.477060 5.013435 8.079077 40 H 7.116480 6.442433 7.555925 2.745146 5.623862 41 H 3.368759 5.269181 4.209883 3.169421 4.519594 42 H 3.389588 7.981391 4.825444 6.929591 6.059130 43 H 2.135596 8.002047 4.102809 6.553201 4.570975 44 H 2.802974 5.152988 2.684247 3.639718 2.561263 45 H 4.102919 4.594119 3.789916 2.552693 3.023434 46 H 4.246933 7.399139 6.235495 2.645295 3.062039 47 H 4.425973 8.583119 6.822662 3.878725 2.513589 48 H 3.064512 7.871970 5.722024 3.742023 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306231 0.000000 38 H 4.708673 2.457352 0.000000 39 H 6.300852 4.958543 4.304358 0.000000 40 H 4.762386 4.299319 4.957738 2.473261 0.000000 41 H 8.205808 8.805916 10.089079 7.325655 5.423833 42 H 11.086978 12.243191 13.918275 11.567058 9.481674 43 H 9.720082 11.164964 13.133963 11.536911 9.226420 44 H 6.026948 7.105333 9.057743 8.292712 6.097779 45 H 4.824254 5.524344 7.339438 6.662754 4.587138 46 H 5.804903 6.869975 8.446134 6.371984 4.036506 47 H 5.371492 6.958558 8.857936 7.541269 5.154900 48 H 6.700660 8.106386 9.918051 8.081854 5.697035 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953017 2.522812 0.000000 44 H 4.472758 5.980392 4.525140 0.000000 45 H 4.562843 7.193157 6.080591 1.772827 0.000000 46 H 3.490850 6.395496 6.058333 4.762408 4.401567 47 H 4.892009 6.872571 5.984578 4.908076 4.821359 48 H 3.550087 5.131424 4.545187 4.413758 4.734833 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305668 0.0724292 0.0656209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9870474936 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= -0.000017 -0.000006 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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2738. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 1351 735. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2738. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 2856 2396. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 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 -0.000000054 0.000000045 -0.000000033 2 9 0.000000198 0.000000701 0.000000398 3 9 0.000000088 0.000000870 0.000000183 4 8 0.000000027 0.000000132 -0.000000198 5 7 0.000000158 0.000000035 0.000000405 6 7 0.000000301 -0.000000286 0.000000707 7 7 0.000000137 -0.000000071 0.000000761 8 7 -0.000000100 -0.000000090 -0.000000238 9 7 -0.000000476 -0.000001474 -0.000000827 10 6 0.000000299 -0.000000324 0.000000485 11 6 0.000000404 0.000000269 0.000000705 12 6 0.000000282 0.000000041 0.000000285 13 6 0.000000159 0.000000328 0.000000197 14 6 0.000000045 0.000000248 -0.000000039 15 6 -0.000000155 0.000000498 -0.000000246 16 6 -0.000000147 0.000000058 -0.000000212 17 6 -0.000000074 -0.000000189 -0.000000385 18 6 -0.000000193 -0.000000464 -0.000000017 19 6 -0.000000092 -0.000001481 -0.000000452 20 6 -0.000000201 -0.000000534 -0.000000417 21 6 -0.000000246 -0.000000794 -0.000000575 22 6 -0.000000390 -0.000000967 -0.000000478 23 6 -0.000000439 -0.000001000 -0.000000611 24 6 -0.000000367 -0.000000790 -0.000000840 25 6 -0.000000274 -0.000000574 -0.000000430 26 6 0.000000162 0.000000530 0.000000183 27 6 0.000000152 0.000000545 0.000000124 28 6 0.000000108 0.000000825 0.000000186 29 6 0.000000251 0.000001011 0.000000384 30 6 0.000000254 0.000000949 0.000000447 31 6 0.000000100 0.000000785 0.000000239 32 1 0.000000283 -0.000000443 0.000000661 33 1 0.000000383 0.000000321 0.000000820 34 1 -0.000000105 -0.000000056 0.000000062 35 1 0.000000067 0.000000509 0.000000066 36 1 -0.000000121 -0.000000397 -0.000000288 37 1 -0.000000163 -0.000000800 -0.000000317 38 1 -0.000000261 -0.000001233 -0.000000468 39 1 -0.000000294 -0.000000881 -0.000000617 40 1 -0.000000230 -0.000000453 -0.000000449 41 1 0.000000019 0.000000441 0.000000067 42 1 0.000000254 0.000001182 0.000000445 43 1 0.000000286 0.000001108 0.000000543 44 1 0.000000224 0.000000217 0.000000452 45 1 0.000000098 -0.000000043 0.000000348 46 1 -0.000000139 0.000000426 -0.000000384 47 1 -0.000000152 0.000000555 -0.000000406 48 1 -0.000000066 0.000000717 -0.000000228 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001481 RMS 0.000000484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000326 RMS 0.000000058 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= 2.14D-11 DEPred=-1.04D-11 R=-2.06D+00 Trust test=-2.06D+00 RLast= 7.13D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 -1 1 -1 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00204 0.00295 0.00326 0.00408 0.00734 Eigenvalues --- 0.00924 0.00960 0.01287 0.01403 0.01640 Eigenvalues --- 0.01804 0.01904 0.02042 0.02077 0.02078 Eigenvalues --- 0.02139 0.02150 0.02170 0.02185 0.02193 Eigenvalues --- 0.02199 0.02210 0.02220 0.02232 0.02238 Eigenvalues --- 0.02246 0.02262 0.02270 0.02297 0.02408 Eigenvalues --- 0.02442 0.02499 0.03188 0.04540 0.04746 Eigenvalues --- 0.04881 0.05014 0.05420 0.05547 0.05601 Eigenvalues --- 0.05673 0.05908 0.06338 0.06713 0.07225 Eigenvalues --- 0.07408 0.08502 0.08627 0.09773 0.12660 Eigenvalues --- 0.15009 0.15333 0.15792 0.15884 0.15955 Eigenvalues --- 0.15980 0.16001 0.16001 0.16007 0.16008 Eigenvalues --- 0.16021 0.16047 0.16140 0.16806 0.18165 Eigenvalues --- 0.19024 0.19370 0.20559 0.21754 0.22113 Eigenvalues --- 0.22279 0.22904 0.23099 0.23431 0.23848 Eigenvalues --- 0.24228 0.24521 0.24754 0.24929 0.24993 Eigenvalues --- 0.25046 0.25224 0.25744 0.25978 0.26615 Eigenvalues --- 0.27425 0.28006 0.29501 0.29865 0.30650 Eigenvalues --- 0.32383 0.33460 0.34455 0.34499 0.34559 Eigenvalues --- 0.34644 0.34693 0.34809 0.34935 0.35338 Eigenvalues --- 0.35419 0.35457 0.35469 0.35494 0.35503 Eigenvalues --- 0.35662 0.35868 0.35979 0.36555 0.36924 Eigenvalues --- 0.39717 0.40692 0.41280 0.41930 0.42419 Eigenvalues --- 0.42947 0.44014 0.45504 0.45763 0.46699 Eigenvalues --- 0.46915 0.46989 0.47401 0.47673 0.47681 Eigenvalues --- 0.48089 0.48295 0.49224 0.51367 0.52220 Eigenvalues --- 0.52645 0.54088 0.54350 0.56526 0.59517 Eigenvalues --- 0.63127 0.68183 1.26551 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-5.94122151D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.03962210D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003256 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 0.00000 0.00000 0.00000 0.00000 3.27903 R2 3.23777 -0.00000 0.00000 0.00000 0.00000 3.23777 R3 2.55707 0.00000 0.00000 0.00000 0.00000 2.55707 R4 2.53667 -0.00000 0.00000 -0.00000 -0.00000 2.53667 R5 2.64916 -0.00000 0.00000 -0.00000 -0.00000 2.64916 R6 1.84578 0.00000 0.00000 0.00000 0.00000 1.84578 R7 2.54818 0.00000 0.00000 0.00000 0.00000 2.54818 R8 2.54156 -0.00000 0.00000 0.00000 0.00000 2.54156 R9 2.72919 -0.00000 0.00000 -0.00000 -0.00000 2.72919 R10 2.49586 0.00000 0.00000 -0.00000 -0.00000 2.49586 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49618 -0.00000 0.00000 -0.00000 -0.00000 2.49618 R13 2.46433 0.00000 0.00000 -0.00000 -0.00000 2.46433 R14 2.60306 0.00000 0.00000 0.00000 0.00000 2.60306 R15 2.19649 -0.00000 0.00000 -0.00000 -0.00000 2.19649 R16 2.04433 0.00000 0.00000 0.00000 0.00000 2.04433 R17 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R18 2.93360 0.00000 0.00000 -0.00000 -0.00000 2.93360 R19 2.06229 -0.00000 0.00000 0.00000 0.00000 2.06229 R20 2.06255 0.00000 0.00000 0.00000 0.00000 2.06255 R21 2.95554 0.00000 0.00000 0.00000 0.00000 2.95554 R22 2.87914 0.00000 0.00000 0.00000 0.00000 2.87914 R23 2.89676 0.00000 0.00000 -0.00000 -0.00000 2.89676 R24 2.84058 0.00000 0.00000 -0.00000 -0.00000 2.84058 R25 2.06661 0.00000 0.00000 -0.00000 -0.00000 2.06661 R26 2.06442 0.00000 0.00000 -0.00000 -0.00000 2.06442 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59095 -0.00000 0.00000 -0.00000 -0.00000 2.59094 R30 2.04201 -0.00000 0.00000 0.00000 0.00000 2.04201 R31 2.77577 -0.00000 0.00000 -0.00000 -0.00000 2.77577 R32 2.70034 0.00000 0.00000 0.00000 0.00000 2.70034 R33 2.64985 -0.00000 0.00000 -0.00000 -0.00000 2.64985 R34 2.64868 -0.00000 0.00000 0.00000 0.00000 2.64868 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05052 -0.00000 0.00000 0.00000 0.00000 2.05052 R37 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64725 0.00000 0.00000 0.00000 0.00000 2.64725 R40 2.61851 -0.00000 0.00000 -0.00000 -0.00000 2.61851 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 2.63625 0.00000 0.00000 0.00000 0.00000 2.63625 R44 2.63798 0.00000 0.00000 0.00000 0.00000 2.63798 R45 2.61936 0.00000 0.00000 0.00000 0.00000 2.61936 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61876 -0.00000 0.00000 -0.00000 -0.00000 2.61876 R48 2.62818 -0.00000 0.00000 -0.00000 -0.00000 2.62818 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61715 -0.00000 0.00000 -0.00000 -0.00000 2.61715 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56465 0.00000 0.00000 -0.00000 -0.00000 1.56465 A2 1.85758 -0.00000 0.00000 -0.00000 -0.00000 1.85758 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.11036 0.00000 0.00000 0.00000 0.00000 2.11036 A5 2.25826 -0.00000 0.00000 -0.00000 -0.00000 2.25826 A6 1.78747 -0.00000 0.00000 -0.00000 -0.00000 1.78747 A7 1.78454 0.00000 0.00000 0.00000 0.00000 1.78454 A8 1.96018 0.00000 0.00000 -0.00000 -0.00000 1.96018 A9 2.01053 0.00000 0.00000 0.00000 0.00000 2.01053 A10 2.12142 -0.00000 0.00000 -0.00000 -0.00000 2.12142 A11 2.15121 -0.00000 0.00000 -0.00000 -0.00000 2.15121 A12 1.92827 -0.00000 0.00000 0.00000 0.00000 1.92827 A13 2.14580 -0.00000 0.00000 -0.00000 -0.00000 2.14580 A14 2.20906 0.00000 0.00000 0.00000 0.00000 2.20906 A15 1.96613 0.00000 0.00000 0.00000 0.00000 1.96613 A16 1.90001 -0.00000 0.00000 -0.00000 -0.00000 1.90001 A17 1.85811 -0.00000 0.00000 0.00000 0.00000 1.85811 A18 1.92877 -0.00000 0.00000 -0.00000 -0.00000 1.92877 A19 1.91261 -0.00000 0.00000 0.00000 0.00000 1.91261 A20 1.89580 0.00000 0.00000 -0.00000 -0.00000 1.89580 A21 1.91772 0.00000 0.00000 0.00000 0.00000 1.91772 A22 1.92664 0.00000 0.00000 -0.00000 -0.00000 1.92664 A23 1.87161 -0.00000 0.00000 0.00000 0.00000 1.87161 A24 1.90814 -0.00000 0.00000 -0.00000 -0.00000 1.90814 A25 1.91361 0.00000 0.00000 -0.00000 -0.00000 1.91361 A26 1.92589 0.00000 0.00000 0.00000 0.00000 1.92589 A27 1.94557 0.00000 0.00000 0.00000 0.00000 1.94557 A28 1.92735 -0.00000 0.00000 -0.00000 -0.00000 1.92735 A29 1.88481 -0.00000 0.00000 -0.00000 -0.00000 1.88481 A30 1.91094 0.00000 0.00000 0.00000 0.00000 1.91094 A31 1.90346 0.00000 0.00000 0.00000 0.00000 1.90346 A32 1.89059 -0.00000 0.00000 0.00000 0.00000 1.89059 A33 1.92333 -0.00000 0.00000 -0.00000 -0.00000 1.92333 A34 1.92668 0.00000 0.00000 0.00000 0.00000 1.92668 A35 1.93064 -0.00000 0.00000 -0.00000 -0.00000 1.93064 A36 1.89681 0.00000 0.00000 0.00000 0.00000 1.89681 A37 1.89567 0.00000 0.00000 -0.00000 -0.00000 1.89567 A38 1.88984 -0.00000 0.00000 0.00000 0.00000 1.88984 A39 1.98237 -0.00000 0.00000 -0.00000 -0.00000 1.98237 A40 2.14282 0.00000 0.00000 0.00000 0.00000 2.14282 A41 2.15772 0.00000 0.00000 -0.00000 -0.00000 2.15772 A42 1.92753 0.00000 0.00000 -0.00000 -0.00000 1.92753 A43 2.10674 0.00000 0.00000 0.00000 0.00000 2.10675 A44 2.24865 -0.00000 0.00000 -0.00000 -0.00000 2.24865 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08828 -0.00000 0.00000 -0.00000 -0.00000 2.08828 A47 2.20485 0.00000 0.00000 -0.00000 -0.00000 2.20485 A48 2.11523 -0.00000 0.00000 -0.00000 -0.00000 2.11523 A49 2.09293 0.00000 0.00000 -0.00000 -0.00000 2.09293 A50 2.07503 0.00000 0.00000 0.00000 0.00000 2.07503 A51 2.10856 0.00000 0.00000 -0.00000 -0.00000 2.10856 A52 2.09844 0.00000 0.00000 -0.00000 -0.00000 2.09844 A53 2.07604 -0.00000 0.00000 0.00000 0.00000 2.07604 A54 2.09029 -0.00000 0.00000 -0.00000 -0.00000 2.09029 A55 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A56 2.09297 -0.00000 0.00000 -0.00000 -0.00000 2.09297 A57 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A58 2.09562 0.00000 0.00000 -0.00000 -0.00000 2.09562 A59 2.09378 -0.00000 0.00000 0.00000 0.00000 2.09378 A60 2.09023 -0.00000 0.00000 -0.00000 -0.00000 2.09023 A61 2.09301 -0.00000 0.00000 -0.00000 -0.00000 2.09301 A62 2.09994 0.00000 0.00000 0.00000 0.00000 2.09994 A63 2.10844 0.00000 0.00000 -0.00000 -0.00000 2.10844 A64 2.08255 0.00000 0.00000 -0.00000 -0.00000 2.08255 A65 2.09216 -0.00000 0.00000 0.00000 0.00000 2.09216 A66 2.09985 -0.00000 0.00000 -0.00000 -0.00000 2.09985 A67 2.14042 0.00000 0.00000 0.00000 0.00000 2.14042 A68 2.04281 -0.00000 0.00000 -0.00000 -0.00000 2.04281 A69 2.09460 -0.00000 0.00000 0.00000 0.00000 2.09460 A70 2.08652 -0.00000 0.00000 -0.00000 -0.00000 2.08652 A71 2.10207 0.00000 0.00000 0.00000 0.00000 2.10207 A72 2.07032 0.00000 0.00000 0.00000 0.00000 2.07032 A73 2.07626 -0.00000 0.00000 -0.00000 -0.00000 2.07626 A74 2.13661 0.00000 0.00000 0.00000 0.00000 2.13661 A75 2.06268 0.00000 0.00000 -0.00000 -0.00000 2.06268 A76 2.10028 -0.00000 0.00000 -0.00000 -0.00000 2.10028 A77 2.12022 0.00000 0.00000 0.00000 0.00000 2.12022 A78 2.08244 0.00000 0.00000 0.00000 0.00000 2.08244 A79 2.11981 0.00000 0.00000 0.00000 0.00000 2.11981 A80 2.08094 -0.00000 0.00000 -0.00000 -0.00000 2.08094 A81 2.08299 0.00000 0.00000 0.00000 0.00000 2.08299 A82 2.05295 -0.00000 0.00000 -0.00000 -0.00000 2.05295 A83 2.14724 -0.00000 0.00000 0.00000 0.00000 2.14724 A84 3.14101 -0.00000 0.00000 0.00000 0.00000 3.14101 A85 3.14243 0.00000 0.00000 -0.00000 -0.00000 3.14243 D1 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D2 3.11764 0.00000 0.00000 0.00001 0.00001 3.11764 D3 0.00680 -0.00000 0.00000 -0.00000 -0.00000 0.00680 D4 -3.11241 -0.00000 0.00000 0.00000 0.00000 -3.11240 D5 1.26821 -0.00000 0.00000 -0.00000 -0.00000 1.26821 D6 -0.83759 0.00000 0.00000 -0.00000 -0.00000 -0.83759 D7 -2.93621 -0.00000 0.00000 -0.00000 -0.00000 -2.93622 D8 0.00279 -0.00000 0.00000 -0.00000 -0.00000 0.00279 D9 3.11014 -0.00000 0.00000 0.00000 0.00000 3.11014 D10 -0.00386 0.00000 0.00000 0.00000 0.00000 -0.00386 D11 -3.13549 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3.13842 -0.00000 0.00000 -0.00000 -0.00000 3.13842 D122 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D123 -0.00389 -0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14058 0.00000 0.00000 0.00000 0.00000 3.14058 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=-2.128482D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963924 7.975242 6.692538 2 9 0 -2.001262 10.812187 2.800645 3 9 0 2.380803 9.369828 -0.041603 4 8 0 1.081699 8.427953 4.472777 5 7 0 1.113052 11.199955 5.092890 6 7 0 2.115478 10.928004 5.952814 7 7 0 2.702462 12.609321 4.559581 8 7 0 -0.488440 7.381178 6.490044 9 7 0 3.763511 4.213849 11.973991 10 6 0 3.041942 11.797889 5.593166 11 6 0 1.480399 12.199235 4.271094 12 6 0 -0.110832 10.433492 5.113690 13 6 0 -0.055744 9.193705 4.181044 14 6 0 -1.351866 8.340585 4.376918 15 6 0 -1.362339 7.116067 3.454836 16 6 0 -1.474211 7.892834 5.806626 17 6 0 -2.183556 7.277747 8.049045 18 6 0 -0.863938 7.032997 7.768803 19 6 0 2.979733 4.694519 11.262892 20 6 0 0.123598 6.439553 8.679948 21 6 0 -0.114752 6.363694 10.059700 22 6 0 0.815711 5.790202 10.909675 23 6 0 2.015248 5.284734 10.389202 24 6 0 2.268852 5.362379 9.013676 25 6 0 1.328742 5.935214 8.172194 26 6 0 0.065419 9.648016 2.731834 27 6 0 1.181935 9.294134 1.974007 28 6 0 1.294475 9.726232 0.661792 29 6 0 0.328226 10.510809 0.052519 30 6 0 -0.790358 10.871021 0.796340 31 6 0 -0.900853 10.438654 2.107410 32 1 0 3.995470 11.851818 6.101294 33 1 0 0.834151 12.593256 3.499047 34 1 0 0.907121 7.988416 5.327387 35 1 0 -2.211773 8.973371 4.140047 36 1 0 -2.733597 7.070158 8.955702 37 1 0 -1.028437 6.771538 10.479530 38 1 0 0.624315 5.738350 11.976032 39 1 0 3.197515 4.971529 8.611789 40 1 0 1.519868 5.989410 7.106317 41 1 0 1.956962 8.682338 2.418514 42 1 0 0.450744 10.829938 -0.976320 43 1 0 -1.578961 11.482782 0.372263 44 1 0 -0.940230 11.085485 4.834449 45 1 0 -0.254944 10.108831 6.145725 46 1 0 -0.479309 6.499198 3.636942 47 1 0 -2.254888 6.511457 3.634820 48 1 0 -1.362577 7.423904 2.406341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911395 0.000000 3 F 8.709743 5.418604 0.000000 4 O 4.636739 4.240901 4.791078 0.000000 5 N 5.438693 3.886347 5.596390 2.840689 0.000000 6 N 5.921682 5.186244 6.199302 3.083741 1.348438 7 N 7.624443 5.333720 5.636371 4.485337 2.190196 8 N 2.553808 5.260429 7.406058 2.762325 4.370340 9 N 9.343458 12.685462 13.148023 9.012159 10.157764 10 C 7.203588 5.848392 6.171160 4.056389 2.080486 11 C 6.592232 4.025926 5.235994 3.797658 1.344937 12 C 4.083612 3.011198 5.823803 2.419728 1.444226 13 C 4.031100 2.882711 4.878374 1.401877 2.494511 14 C 2.845048 3.002527 5.874988 2.437019 3.842452 15 C 3.712946 3.807557 5.596038 2.954754 5.048655 16 C 1.735187 4.223308 7.158522 2.932266 4.259155 17 C 1.713355 6.330181 9.522014 4.977404 5.915250 18 C 2.540889 6.344949 8.774484 4.073719 5.332217 19 C 8.184030 11.569174 12.247810 7.977890 9.158282 20 C 3.980067 7.628968 9.473486 4.750997 6.042138 21 C 4.696024 8.720200 10.830557 6.075061 7.040321 22 C 6.069950 9.945453 11.627284 6.961475 7.949140 23 C 6.759905 10.211331 11.208181 6.764275 7.990914 24 C 6.292590 9.302474 9.903043 5.605964 7.126411 25 C 4.977758 7.982940 8.964925 4.467714 6.102961 26 C 5.259493 2.373014 3.623582 2.356324 3.013409 27 C 6.418111 3.622230 2.346423 2.646539 3.655726 28 C 7.587478 4.076257 1.342347 4.031676 4.673265 29 C 7.833083 3.615181 2.350270 4.944157 5.147447 30 C 6.919182 2.342432 3.607214 4.794723 4.710786 31 C 5.598933 1.353145 4.065700 3.683530 3.680826 32 H 7.988152 6.923576 6.819282 4.781734 3.122521 33 H 6.778629 3.420458 5.031782 4.284761 2.135278 34 H 4.104729 4.776693 5.736383 0.976743 3.226667 35 H 2.842041 2.284635 6.223756 3.354869 4.113398 36 H 2.448294 7.240430 10.601749 6.041250 6.839097 37 H 4.419991 8.731466 11.360821 6.578560 7.294706 38 H 6.767160 10.808571 12.676610 7.983858 8.800320 39 H 7.118226 9.742174 9.741316 5.792664 7.451236 40 H 4.921294 7.361817 7.953691 3.615801 5.600819 41 H 6.556095 4.511077 2.589298 2.247397 3.768669 42 H 8.866827 4.503122 2.594367 5.988346 6.116442 43 H 7.359812 2.554423 4.507282 5.764140 5.441622 44 H 4.149872 2.310159 6.143991 3.358791 2.072646 45 H 3.491386 3.838475 6.765820 2.722263 2.042162 46 H 4.205792 4.649474 5.472883 2.618294 5.172283 47 H 3.463385 4.388217 6.570844 3.938013 5.954074 48 H 4.608662 3.470426 4.877698 3.354513 5.254031 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432717 6.421995 0.000000 9 N 9.167904 11.250922 7.627892 0.000000 10 C 1.320751 1.357191 5.724973 9.937467 0.000000 11 C 2.201712 1.320921 5.658069 11.327560 2.085035 12 C 2.430046 3.599429 3.369504 10.037840 3.468639 13 C 3.295628 4.406520 2.967147 10.005784 4.286201 14 C 4.604417 5.890081 2.476140 10.045525 5.721692 15 C 5.732884 6.922349 3.169616 10.357278 6.774187 16 C 4.703137 6.422225 1.304069 8.888479 5.974166 17 C 6.016664 8.029646 2.305341 7.756306 7.332725 18 C 5.229322 7.356202 1.377481 6.858898 6.534025 19 C 8.234088 10.375710 6.482780 1.162331 9.088868 20 C 5.617031 7.854553 2.461083 5.390125 6.837888 21 C 6.532485 8.786118 3.730598 4.829832 7.710066 22 C 7.256506 9.507045 4.874952 3.508159 8.325483 23 C 7.179002 9.386497 5.085958 2.591289 8.153357 24 C 6.353628 8.517344 4.248168 3.509501 7.328939 25 C 5.520195 7.712444 2.867506 4.831652 6.630038 26 C 4.026887 4.366232 4.423738 11.341232 4.654983 27 C 4.401356 4.470756 5.181133 11.509714 4.777733 28 C 5.487551 5.048504 6.530435 12.823742 5.627064 29 C 6.179142 5.509479 7.204391 13.913101 6.302349 30 C 5.919151 5.420651 6.684940 13.783887 6.209279 31 C 4.911705 4.869171 5.359638 12.563993 5.435407 32 H 2.099964 2.150013 6.343753 9.637477 1.081812 33 H 3.230455 2.148390 6.153135 12.272746 3.145201 34 H 3.239207 5.016527 1.915228 8.159882 4.374950 35 H 5.082501 6.127467 3.320759 10.942018 6.139298 36 H 6.885771 8.919583 3.349169 7.712391 8.186266 37 H 6.903011 9.112909 4.071763 5.633645 8.106092 38 H 8.089204 10.321467 5.833796 3.489794 9.127097 39 H 6.612151 8.660331 4.888197 3.492684 7.465619 40 H 5.106372 7.190801 2.519943 5.646309 6.192315 41 H 4.190395 4.534438 4.924465 10.702250 4.578455 42 H 7.126980 6.235594 8.277837 14.915013 7.128070 43 H 6.715594 6.093711 7.445780 14.696241 6.979246 44 H 3.257743 3.958136 4.082523 10.968939 4.115929 45 H 2.515385 4.185040 2.759196 9.212355 3.745357 46 H 5.631208 6.950434 2.986329 9.629680 6.655986 47 H 6.631672 7.912929 3.468293 10.537643 7.735496 48 H 6.078901 6.931777 4.176430 11.319062 6.977634 11 12 13 14 15 11 C 0.000000 12 C 2.521871 0.000000 13 C 3.376545 1.552397 0.000000 14 C 4.787704 2.542295 1.564006 0.000000 15 C 5.880989 3.914509 2.559521 1.532902 0.000000 16 C 5.443590 2.965453 2.519293 1.503169 2.479274 17 C 7.205451 4.782386 4.812474 3.912269 4.669827 18 C 6.664826 4.379516 4.265425 3.667798 4.343456 19 C 10.366003 8.961032 8.922408 8.914774 9.256523 20 C 7.379217 5.359543 5.278035 4.930212 5.474255 21 C 8.372933 6.405176 6.524649 6.142683 6.763635 22 C 9.251393 7.484121 7.590635 7.340284 7.878861 23 C 9.248115 7.672089 7.623010 7.538119 7.927629 24 C 8.358011 6.825612 6.590686 6.593849 6.867435 25 C 7.381026 5.626840 5.335152 5.232169 5.557859 26 C 3.298516 2.514215 1.523577 2.534635 2.995328 27 C 3.715549 3.581479 2.532380 3.619860 3.661989 28 C 4.379198 4.721706 3.806811 4.767106 4.655397 29 C 4.687714 5.080768 4.350507 5.121816 5.094904 30 C 4.358257 4.392346 3.848281 4.420287 4.636210 31 C 3.667634 3.108357 2.562043 3.123455 3.614984 32 H 3.129842 4.455190 5.212030 6.625423 7.624775 33 H 1.081178 2.857384 3.579662 4.861537 5.901366 34 H 4.378973 2.657121 1.921960 2.475972 3.068857 35 H 4.904642 2.737497 2.167647 1.093602 2.154212 36 H 8.124700 5.740381 5.871773 4.948579 5.669390 37 H 8.619677 6.560803 6.817913 6.309389 7.041059 38 H 10.091679 8.347247 8.553584 8.271847 8.857521 39 H 8.604060 7.281132 6.931231 7.069762 7.210095 40 H 6.826564 5.136109 4.615981 4.607006 4.786417 41 H 4.003465 3.821817 2.723782 3.860114 3.813781 42 H 5.520010 6.128683 5.434352 6.172798 6.059311 43 H 5.007382 5.073219 4.697539 5.095315 5.349522 44 H 2.723464 1.091316 2.188169 2.813050 4.223480 45 H 3.300826 1.091453 2.176489 2.731045 4.174187 46 H 6.060778 4.218440 2.781335 2.167862 1.092443 47 H 6.834328 4.708120 3.511275 2.170683 1.092973 48 H 5.862048 4.237243 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735481 6.607680 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719643 3.026247 2.501490 3.716135 1.402242 22 C 5.975442 4.403589 3.772378 2.451178 2.423296 23 C 6.322856 5.203690 4.267625 1.428958 2.798838 24 C 5.540658 4.941972 3.762319 2.451604 2.423591 25 C 4.157491 3.762153 2.485095 3.717191 1.401621 26 C 3.860761 6.240897 5.750920 10.286366 6.758526 27 C 4.869058 7.231765 6.548129 10.520073 7.364669 28 C 6.123422 8.524276 7.900751 11.855022 8.744372 29 C 6.573608 8.983661 8.547366 12.904735 9.541987 30 C 5.868580 8.213059 7.959339 12.724444 9.089802 31 C 4.527045 6.851254 6.606908 11.483766 7.761479 32 H 6.758535 7.930714 7.043825 8.882610 7.136768 33 H 5.722537 7.619952 7.213238 11.281439 8.075561 34 H 2.430956 4.179086 3.163856 7.097584 3.775255 35 H 2.118737 4.261009 4.330078 9.797716 5.699552 36 H 3.489918 1.080586 2.214890 6.603705 2.938923 37 H 4.826183 2.738212 2.728270 4.581822 2.162382 38 H 6.863467 5.067061 4.646696 2.673227 3.406842 39 H 6.182878 5.881432 4.632026 2.674418 3.407154 40 H 3.778456 4.032852 2.685236 4.591848 2.151397 41 H 4.886263 7.128789 6.269241 9.755603 6.899047 42 H 7.638088 10.050612 9.624049 13.922552 10.612540 43 H 6.513909 8.773872 8.661446 13.618664 9.866635 44 H 3.379835 5.135986 5.003890 9.876003 6.124073 45 H 2.551909 3.918827 3.530724 8.121780 4.475397 46 H 2.763979 4.793459 4.183916 8.566035 5.079268 47 H 2.689684 4.480812 4.392785 9.428150 5.578144 48 H 3.434282 5.703987 5.399763 10.234437 6.521948 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788973 2.426822 1.400863 0.000000 25 C 2.414528 2.788912 2.410298 1.385655 0.000000 26 C 8.032238 9.073189 9.026370 7.917281 6.706594 27 C 8.697546 9.605094 9.358697 8.136156 7.051342 28 C 10.080340 10.988205 10.717692 9.473468 8.413034 29 C 10.841515 11.849034 11.704910 10.515450 9.373699 30 C 10.323869 11.431261 11.449936 10.355120 9.124473 31 C 8.970070 10.101216 10.181091 9.138496 7.876146 32 H 7.917223 8.365081 8.089130 7.319563 6.812215 33 H 9.096704 10.059786 10.113541 9.206253 8.149384 34 H 5.106734 6.000204 5.844640 4.726427 3.533601 35 H 6.800750 8.070074 8.397957 7.541056 6.166349 36 H 2.928523 4.248986 5.272019 5.286243 4.290055 37 H 1.085087 2.132822 3.388622 3.873832 3.402870 38 H 2.146999 1.084637 2.158354 3.409019 3.873519 39 H 3.873717 3.409325 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394010 2.142933 1.084233 41 H 8.249595 9.042495 8.664812 7.390234 6.406730 42 H 11.918928 12.915456 12.742528 11.532551 10.412709 43 H 11.054203 12.213803 12.315567 11.266722 10.003458 44 H 7.090837 8.248134 8.557969 7.779337 6.543246 45 H 5.418939 6.518595 6.814160 6.092905 4.902420 46 H 6.434523 7.421078 7.300052 6.144430 4.914839 47 H 6.773559 7.929207 8.084590 7.121566 5.810528 48 H 7.826558 8.928640 8.928147 7.816267 6.534865 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395957 2.380279 2.723385 2.395500 1.384939 32 H 5.626305 5.611793 6.434413 7.199629 7.211702 33 H 3.139109 3.651151 4.059771 4.058460 3.593013 34 H 3.193686 3.609097 4.993778 5.875526 5.632160 35 H 2.761126 4.038796 4.995882 5.052049 4.099009 36 H 7.294956 8.307920 9.595262 10.023947 9.208579 37 H 8.336512 9.142929 10.512569 11.159983 10.517918 38 H 10.052515 10.629913 12.015171 12.846563 12.382694 39 H 8.139620 8.173593 9.456807 10.591389 10.573002 40 H 5.885314 6.113592 7.452955 8.462808 8.305606 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411440 3.870182 3.380227 2.164331 1.084429 44 H 2.738363 3.986809 4.924687 4.980571 4.046576 45 H 3.459716 4.486823 5.711445 6.134234 5.429873 46 H 3.321295 3.651952 4.734086 5.439965 5.222893 47 H 4.004648 4.723700 5.636635 5.958202 5.404407 48 H 2.663041 3.187352 3.924805 4.234179 3.847357 31 32 33 34 35 31 C 0.000000 32 H 6.474729 0.000000 33 H 3.096644 4.161173 0.000000 34 H 4.431781 5.006267 4.955069 0.000000 35 H 2.827928 7.117711 4.774107 3.479571 0.000000 36 H 7.848874 8.734544 8.544503 5.221369 5.204330 37 H 9.140919 8.379608 9.278403 5.636644 6.814498 38 H 11.036698 9.124238 10.903809 7.024761 8.939318 39 H 9.433611 7.367340 9.477148 5.013462 8.079084 40 H 7.116511 6.442555 7.556017 2.745192 5.623871 41 H 3.368759 5.269154 4.209933 3.169421 4.519594 42 H 3.389588 7.981349 4.825474 6.929591 6.059129 43 H 2.135596 8.002016 4.102809 6.553201 4.570973 44 H 2.802977 5.152989 2.684232 3.639715 2.561257 45 H 4.102922 4.594127 3.789908 2.552691 3.023440 46 H 4.246937 7.399136 6.235522 2.645290 3.062039 47 H 4.425976 8.583119 6.822673 3.878723 2.513590 48 H 3.064517 7.871960 5.722046 3.742019 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306251 0.000000 38 H 4.708681 2.457354 0.000000 39 H 6.300841 4.958543 4.304358 0.000000 40 H 4.762374 4.299319 4.957738 2.473262 0.000000 41 H 8.205809 8.805891 10.089061 7.325689 5.423874 42 H 11.086976 12.243164 13.918254 11.567088 9.481706 43 H 9.720076 11.164933 13.133940 11.536937 9.226449 44 H 6.026918 7.105269 9.057696 8.292748 6.097823 45 H 4.824233 5.524280 7.339392 6.662793 4.587191 46 H 5.804914 6.869987 8.446141 6.371962 4.036478 47 H 5.371508 6.958583 8.857953 7.541240 5.154863 48 H 6.700669 8.106393 9.918055 8.081841 5.697020 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953017 2.522813 0.000000 44 H 4.472759 5.980396 4.525144 0.000000 45 H 4.562840 7.193157 6.080594 1.772827 0.000000 46 H 3.490857 6.395505 6.058339 4.762404 4.401565 47 H 4.892014 6.872577 5.984582 4.908071 4.821360 48 H 3.550090 5.131431 4.545193 4.413757 4.734836 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305670 0.0724290 0.0656209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9868403874 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= 0.000027 0.000008 -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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2565. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 1101 308. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2565. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3638 725. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 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 -0.000000028 0.000000034 -0.000000140 2 9 0.000000249 0.000000676 0.000000395 3 9 0.000000134 0.000000839 0.000000148 4 8 0.000000033 0.000000175 -0.000000080 5 7 0.000000287 -0.000000081 0.000000617 6 7 0.000000048 -0.000000088 0.000000342 7 7 0.000000591 0.000000002 0.000000805 8 7 -0.000000142 -0.000000112 -0.000000267 9 7 -0.000000457 -0.000001489 -0.000000814 10 6 0.000000276 -0.000000290 0.000000667 11 6 0.000000186 -0.000000040 0.000000734 12 6 0.000000183 0.000000157 0.000000348 13 6 -0.000000001 0.000000357 0.000000004 14 6 -0.000000005 0.000000273 -0.000000099 15 6 -0.000000068 0.000000570 -0.000000261 16 6 -0.000000023 0.000000105 0.000000030 17 6 -0.000000182 -0.000000285 -0.000000176 18 6 -0.000000068 -0.000000239 -0.000000475 19 6 -0.000000428 -0.000001257 -0.000000722 20 6 -0.000000176 -0.000000624 -0.000000408 21 6 -0.000000190 -0.000000826 -0.000000342 22 6 -0.000000198 -0.000001130 -0.000000554 23 6 -0.000000297 -0.000001072 -0.000000619 24 6 -0.000000278 -0.000000820 -0.000000395 25 6 -0.000000290 -0.000000572 -0.000000489 26 6 0.000000115 0.000000505 0.000000208 27 6 0.000000042 0.000000585 0.000000195 28 6 0.000000130 0.000000793 0.000000276 29 6 0.000000244 0.000001005 0.000000337 30 6 0.000000202 0.000000976 0.000000461 31 6 0.000000199 0.000000703 0.000000409 32 1 0.000000289 -0.000000417 0.000000640 33 1 0.000000341 0.000000349 0.000000692 34 1 -0.000000043 -0.000000132 0.000000037 35 1 0.000000038 0.000000456 0.000000061 36 1 -0.000000196 -0.000000397 -0.000000284 37 1 -0.000000223 -0.000000840 -0.000000339 38 1 -0.000000299 -0.000001257 -0.000000544 39 1 -0.000000344 -0.000000796 -0.000000641 40 1 -0.000000215 -0.000000377 -0.000000475 41 1 0.000000031 0.000000427 0.000000026 42 1 0.000000241 0.000001192 0.000000416 43 1 0.000000291 0.000001118 0.000000519 44 1 0.000000228 0.000000245 0.000000491 45 1 0.000000181 -0.000000097 0.000000252 46 1 -0.000000172 0.000000416 -0.000000385 47 1 -0.000000168 0.000000558 -0.000000392 48 1 -0.000000068 0.000000724 -0.000000209 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001489 RMS 0.000000481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000216 RMS 0.000000055 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= -9.05D-11 DEPred=-2.13D-11 R= 4.25D+00 Trust test= 4.25D+00 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 -1 1 ITU= -1 1 0 -1 1 0 Eigenvalues --- 0.00200 0.00318 0.00335 0.00414 0.00716 Eigenvalues --- 0.00919 0.00953 0.01277 0.01418 0.01641 Eigenvalues --- 0.01804 0.01903 0.02041 0.02076 0.02078 Eigenvalues --- 0.02139 0.02148 0.02168 0.02185 0.02193 Eigenvalues --- 0.02200 0.02211 0.02219 0.02233 0.02238 Eigenvalues --- 0.02246 0.02262 0.02271 0.02294 0.02402 Eigenvalues --- 0.02443 0.02498 0.03182 0.04534 0.04748 Eigenvalues --- 0.04853 0.05017 0.05411 0.05539 0.05597 Eigenvalues --- 0.05704 0.05867 0.06307 0.06717 0.07243 Eigenvalues --- 0.07386 0.08507 0.08617 0.09770 0.12673 Eigenvalues --- 0.15032 0.15339 0.15721 0.15880 0.15954 Eigenvalues --- 0.15981 0.16001 0.16001 0.16006 0.16008 Eigenvalues --- 0.16021 0.16048 0.16143 0.16818 0.18023 Eigenvalues --- 0.19027 0.19363 0.20620 0.21644 0.22101 Eigenvalues --- 0.22225 0.22886 0.23106 0.23434 0.23853 Eigenvalues --- 0.24244 0.24506 0.24757 0.24927 0.24994 Eigenvalues --- 0.25047 0.25237 0.25744 0.25977 0.26634 Eigenvalues --- 0.27448 0.28035 0.29503 0.29887 0.30671 Eigenvalues --- 0.32364 0.33452 0.34457 0.34495 0.34560 Eigenvalues --- 0.34652 0.34692 0.34813 0.34940 0.35338 Eigenvalues --- 0.35419 0.35458 0.35472 0.35494 0.35503 Eigenvalues --- 0.35662 0.35870 0.35978 0.36551 0.36864 Eigenvalues --- 0.39698 0.40652 0.41267 0.41914 0.42418 Eigenvalues --- 0.42966 0.43943 0.45503 0.45795 0.46730 Eigenvalues --- 0.46905 0.46974 0.47301 0.47665 0.47687 Eigenvalues --- 0.48088 0.48309 0.49312 0.51203 0.52126 Eigenvalues --- 0.52732 0.54073 0.54317 0.56521 0.59530 Eigenvalues --- 0.63132 0.68115 1.26511 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-5.96363844D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00230866D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003215 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 -0.00000 0.00000 -0.00000 -0.00000 3.27903 R2 3.23777 -0.00000 0.00000 -0.00000 -0.00000 3.23777 R3 2.55707 -0.00000 0.00000 -0.00000 -0.00000 2.55707 R4 2.53667 0.00000 0.00000 0.00000 0.00000 2.53667 R5 2.64916 0.00000 0.00000 0.00000 0.00000 2.64916 R6 1.84578 0.00000 0.00000 -0.00000 -0.00000 1.84578 R7 2.54818 -0.00000 0.00000 -0.00000 -0.00000 2.54818 R8 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R9 2.72919 -0.00000 0.00000 0.00000 0.00000 2.72919 R10 2.49586 -0.00000 0.00000 0.00000 0.00000 2.49586 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49618 0.00000 0.00000 0.00000 0.00000 2.49618 R13 2.46433 -0.00000 0.00000 0.00000 0.00000 2.46433 R14 2.60306 -0.00000 0.00000 -0.00000 -0.00000 2.60306 R15 2.19649 -0.00000 0.00000 0.00000 0.00000 2.19649 R16 2.04433 0.00000 0.00000 0.00000 0.00000 2.04433 R17 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R18 2.93360 0.00000 0.00000 0.00000 0.00000 2.93361 R19 2.06229 0.00000 0.00000 -0.00000 -0.00000 2.06229 R20 2.06255 -0.00000 0.00000 -0.00000 -0.00000 2.06255 R21 2.95554 -0.00000 0.00000 -0.00000 -0.00000 2.95554 R22 2.87914 -0.00000 0.00000 -0.00000 -0.00000 2.87914 R23 2.89676 -0.00000 0.00000 0.00000 0.00000 2.89676 R24 2.84058 0.00000 0.00000 0.00000 0.00000 2.84058 R25 2.06661 0.00000 0.00000 0.00000 0.00000 2.06661 R26 2.06442 -0.00000 0.00000 0.00000 0.00000 2.06442 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06500 -0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59094 0.00000 0.00000 0.00000 0.00000 2.59095 R30 2.04201 0.00000 0.00000 -0.00000 -0.00000 2.04201 R31 2.77577 0.00000 0.00000 0.00000 0.00000 2.77577 R32 2.70034 -0.00000 0.00000 -0.00000 -0.00000 2.70034 R33 2.64985 0.00000 0.00000 0.00000 0.00000 2.64985 R34 2.64868 -0.00000 0.00000 -0.00000 -0.00000 2.64868 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05052 0.00000 0.00000 -0.00000 -0.00000 2.05052 R37 2.64918 -0.00000 0.00000 0.00000 0.00000 2.64918 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64725 -0.00000 0.00000 -0.00000 -0.00000 2.64725 R40 2.61851 0.00000 0.00000 0.00000 0.00000 2.61851 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 2.63625 -0.00000 0.00000 -0.00000 -0.00000 2.63625 R44 2.63798 -0.00000 0.00000 -0.00000 -0.00000 2.63798 R45 2.61936 -0.00000 0.00000 -0.00000 -0.00000 2.61936 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61876 0.00000 0.00000 0.00000 0.00000 2.61876 R48 2.62818 0.00000 0.00000 0.00000 0.00000 2.62818 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61715 0.00000 0.00000 0.00000 0.00000 2.61715 R51 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56465 -0.00000 0.00000 0.00000 0.00000 1.56465 A2 1.85758 0.00000 0.00000 0.00000 0.00000 1.85758 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.11036 -0.00000 0.00000 -0.00000 -0.00000 2.11036 A5 2.25826 0.00000 0.00000 0.00000 0.00000 2.25826 A6 1.78747 0.00000 0.00000 0.00000 0.00000 1.78747 A7 1.78454 -0.00000 0.00000 0.00000 0.00000 1.78454 A8 1.96018 -0.00000 0.00000 0.00000 0.00000 1.96018 A9 2.01053 -0.00000 0.00000 -0.00000 -0.00000 2.01053 A10 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A11 2.15121 -0.00000 0.00000 0.00000 0.00000 2.15121 A12 1.92827 -0.00000 0.00000 -0.00000 -0.00000 1.92827 A13 2.14580 0.00000 0.00000 0.00000 0.00000 2.14580 A14 2.20906 -0.00000 0.00000 -0.00000 -0.00000 2.20906 A15 1.96613 -0.00000 0.00000 -0.00000 -0.00000 1.96613 A16 1.90001 0.00000 0.00000 0.00000 0.00000 1.90001 A17 1.85811 -0.00000 0.00000 -0.00000 -0.00000 1.85811 A18 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A19 1.91261 0.00000 0.00000 -0.00000 -0.00000 1.91261 A20 1.89580 -0.00000 0.00000 0.00000 0.00000 1.89580 A21 1.91772 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000191 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-2.270090D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963930 7.975234 6.692538 2 9 0 -2.001262 10.812197 2.800647 3 9 0 2.380786 9.369807 -0.041612 4 8 0 1.081694 8.427958 4.472778 5 7 0 1.113063 11.199951 5.092889 6 7 0 2.115471 10.928006 5.952836 7 7 0 2.702500 12.609286 4.559577 8 7 0 -0.488441 7.381190 6.490048 9 7 0 3.763521 4.213867 11.973991 10 6 0 3.041952 11.797872 5.593186 11 6 0 1.480437 12.199209 4.271078 12 6 0 -0.110829 10.433502 5.113687 13 6 0 -0.055748 9.193712 4.181044 14 6 0 -1.351872 8.340595 4.376922 15 6 0 -1.362352 7.116078 3.454840 16 6 0 -1.474213 7.892842 5.806631 17 6 0 -2.183560 7.277736 8.049043 18 6 0 -0.863939 7.032998 7.768804 19 6 0 2.979741 4.694533 11.262892 20 6 0 0.123598 6.439556 8.679948 21 6 0 -0.114775 6.363647 10.059694 22 6 0 0.815691 5.790158 10.909669 23 6 0 2.015254 5.284744 10.389202 24 6 0 2.268880 5.362438 9.013683 25 6 0 1.328766 5.935268 8.172202 26 6 0 0.065413 9.648017 2.731832 27 6 0 1.181924 9.294127 1.974003 28 6 0 1.294463 9.726219 0.661786 29 6 0 0.328215 10.510799 0.052514 30 6 0 -0.790364 10.871020 0.796337 31 6 0 -0.900857 10.438657 2.107409 32 1 0 3.995472 11.851801 6.101329 33 1 0 0.834207 12.593220 3.499010 34 1 0 0.907116 7.988422 5.327387 35 1 0 -2.211778 8.973384 4.140055 36 1 0 -2.733604 7.070140 8.955698 37 1 0 -1.028480 6.771448 10.479520 38 1 0 0.624277 5.738267 11.976020 39 1 0 3.197562 4.971630 8.611800 40 1 0 1.519910 5.989502 7.106330 41 1 0 1.956950 8.682328 2.418509 42 1 0 0.450731 10.829924 -0.976327 43 1 0 -1.578966 11.482783 0.372260 44 1 0 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6.330190 9.522012 4.977406 5.915263 18 C 2.540889 6.344953 8.774481 4.073720 5.332218 19 C 8.184031 11.569174 12.247806 7.977888 9.158268 20 C 3.980067 7.628972 9.473483 4.750998 6.042135 21 C 4.696024 8.720218 10.830568 6.075076 7.040353 22 C 6.069949 9.945468 11.627294 6.961488 7.949164 23 C 6.759906 10.211332 11.208177 6.764274 7.990904 24 C 6.292592 9.302462 9.903025 5.605947 7.126366 25 C 4.977761 7.982927 8.964906 4.467694 6.102915 26 C 5.259497 2.373014 3.623582 2.356324 3.013413 27 C 6.418112 3.622230 2.346423 2.646539 3.655730 28 C 7.587478 4.076257 1.342347 4.031676 4.673272 29 C 7.833085 3.615181 2.350270 4.944157 5.147456 30 C 6.919186 2.342432 3.607214 4.794723 4.710795 31 C 5.598940 1.353145 4.065700 3.683529 3.680834 32 H 7.988151 6.923589 6.819328 4.781734 3.122521 33 H 6.778661 3.420473 5.031730 4.284726 2.135278 34 H 4.104730 4.776692 5.736382 0.976743 3.226658 35 H 2.842042 2.284637 6.223756 3.354870 4.113400 36 H 2.448293 7.240440 10.601747 6.041253 6.839113 37 H 4.419989 8.731498 11.360845 6.578588 7.294768 38 H 6.767159 10.808594 12.676628 7.983879 8.800363 39 H 7.118229 9.742150 9.741284 5.792634 7.451164 40 H 4.921298 7.361789 7.953656 3.615757 5.600736 41 H 6.556093 4.511077 2.589297 2.247398 3.768671 42 H 8.866828 4.503122 2.594368 5.988346 6.116452 43 H 7.359818 2.554423 4.507282 5.764140 5.441631 44 H 4.149901 2.310157 6.143988 3.358791 2.072647 45 H 3.491402 3.838469 6.765822 2.722264 2.042161 46 H 4.205780 4.649472 5.472874 2.618298 5.172280 47 H 3.463368 4.388215 6.570837 3.938015 5.954073 48 H 4.608652 3.470422 4.877691 3.354516 5.254030 6 7 8 9 10 6 N 0.000000 7 N 2.261078 0.000000 8 N 4.432703 6.421979 0.000000 9 N 9.167881 11.250883 7.627893 0.000000 10 C 1.320751 1.357191 5.724955 9.937428 0.000000 11 C 2.201712 1.320922 5.658057 11.327535 2.085035 12 C 2.430045 3.599430 3.369505 10.037840 3.468639 13 C 3.295636 4.406514 2.967147 10.005783 4.286204 14 C 4.604417 5.890078 2.476141 10.045526 5.721691 15 C 5.732890 6.922341 3.169620 10.357284 6.774188 16 C 4.703130 6.422221 1.304069 8.888479 5.974158 17 C 6.016662 8.029656 2.305341 7.756307 7.332724 18 C 5.229313 7.356196 1.377481 6.858899 6.534013 19 C 8.234066 10.375674 6.482781 1.162331 9.088832 20 C 5.617018 7.854538 2.461083 5.390125 6.837869 21 C 6.532507 8.786144 3.730602 4.829831 7.710086 22 C 7.256521 9.507061 4.874955 3.508159 8.325494 23 C 7.178983 9.386466 5.085958 2.591288 8.153325 24 C 6.353571 8.517270 4.248165 3.509501 7.328864 25 C 5.520138 7.712374 2.867502 4.831652 6.629966 26 C 4.026906 4.366234 4.423737 11.341230 4.654998 27 C 4.401384 4.470752 5.181131 11.509712 4.777754 28 C 5.487582 5.048507 6.530433 12.823739 5.627093 29 C 6.179170 5.509492 7.204390 13.913099 6.302379 30 C 5.919172 5.420668 6.684939 13.783886 6.209305 31 C 4.911721 4.869183 5.359638 12.563992 5.435426 32 H 2.099964 2.150013 6.343732 9.637427 1.081812 33 H 3.230454 2.148390 6.153126 12.272724 3.145201 34 H 3.239206 5.016505 1.915226 8.159881 4.374938 35 H 5.082500 6.127472 3.320759 10.942018 6.139300 36 H 6.885770 8.919599 3.349170 7.712395 8.186268 37 H 6.903063 9.112974 4.071771 5.633644 8.106147 38 H 8.089240 10.321509 5.833800 3.489793 9.127132 39 H 6.612066 8.660219 4.888192 3.492685 7.465509 40 H 5.106276 7.190689 2.519935 5.646309 6.192203 41 H 4.190425 4.534426 4.924462 10.702247 4.578473 42 H 7.127010 6.235609 8.277835 14.915010 7.128103 43 H 6.715613 6.093733 7.445780 14.696240 6.979272 44 H 3.257739 3.958142 4.082531 10.968943 4.115929 45 H 2.515375 4.185040 2.759197 9.212359 3.745351 46 H 5.631216 6.950420 2.986334 9.629687 6.655985 47 H 6.631675 7.912923 3.468298 10.537650 7.735495 48 H 6.078912 6.931771 4.176433 11.319068 6.977640 11 12 13 14 15 11 C 0.000000 12 C 2.521872 0.000000 13 C 3.376534 1.552397 0.000000 14 C 4.787700 2.542295 1.564005 0.000000 15 C 5.880979 3.914509 2.559521 1.532902 0.000000 16 C 5.443590 2.965458 2.519293 1.503169 2.479273 17 C 7.205469 4.782404 4.812480 3.912269 4.669819 18 C 6.664827 4.379526 4.265428 3.667799 4.343454 19 C 10.365980 8.961033 8.922408 8.914775 9.256528 20 C 7.379211 5.359551 5.278038 4.930213 5.474256 21 C 8.372966 6.405211 6.524667 6.142689 6.763630 22 C 9.251416 7.484149 7.590651 7.340289 7.878858 23 C 9.248097 7.672092 7.623011 7.538121 7.927633 24 C 8.357953 6.825590 6.590672 6.593846 6.867447 25 C 7.380970 5.626815 5.335136 5.232166 5.557870 26 C 3.298507 2.514215 1.523577 2.534634 2.995325 27 C 3.715530 3.581480 2.532380 3.619858 3.661983 28 C 4.379184 4.721707 3.806811 4.767104 4.655390 29 C 4.687710 5.080768 4.350507 5.121815 5.094897 30 C 4.358261 4.392345 3.848280 4.420286 4.636205 31 C 3.667638 3.108356 2.562042 3.123455 3.614980 32 H 3.129842 4.455190 5.212036 6.625423 7.624779 33 H 1.081178 2.857386 3.579643 4.861531 5.901348 34 H 4.378951 2.657121 1.921961 2.475972 3.068860 35 H 4.904647 2.737497 2.167646 1.093602 2.154212 36 H 8.124724 5.740400 5.871779 4.948578 5.669380 37 H 8.619745 6.560861 6.817945 6.309399 7.041049 38 H 10.091725 8.347289 8.553607 8.271854 8.857514 39 H 8.603969 7.281091 6.931204 7.069757 7.210111 40 H 6.826468 5.136056 4.615946 4.606998 4.786437 41 H 4.003439 3.821819 2.723783 3.860112 3.813776 42 H 5.520008 6.128683 5.434352 6.172796 6.059304 43 H 5.007393 5.073218 4.697539 5.095314 5.349517 44 H 2.723473 1.091316 2.188170 2.813057 4.223484 45 H 3.300829 1.091452 2.176488 2.731042 4.174186 46 H 6.060761 4.218441 2.781335 2.167862 1.092443 47 H 6.834320 4.708121 3.511274 2.170683 1.092973 48 H 5.862036 4.237242 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735482 6.607681 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719646 3.026244 2.501491 3.716134 1.402242 22 C 5.975445 4.403587 3.772379 2.451178 2.423296 23 C 6.322857 5.203691 4.267626 1.428957 2.798839 24 C 5.540657 4.941975 3.762320 2.451604 2.423591 25 C 4.157489 3.762157 2.485095 3.717191 1.401621 26 C 3.860761 6.240901 5.750922 10.286364 6.758528 27 C 4.869056 7.231766 6.548128 10.520070 7.364668 28 C 6.123420 8.524276 7.900750 11.855019 8.744370 29 C 6.573607 8.983663 8.547366 12.904733 9.541987 30 C 5.868580 8.213064 7.959341 12.724443 9.089803 31 C 4.527047 6.851260 6.606911 11.483766 7.761481 32 H 6.758525 7.930706 7.043807 8.882563 7.136742 33 H 5.722540 7.619979 7.213245 11.281420 8.075560 34 H 2.430955 4.179087 3.163857 7.097584 3.775255 35 H 2.118737 4.261009 4.330079 9.797716 5.699552 36 H 3.489918 1.080586 2.214891 6.603708 2.938925 37 H 4.826189 2.738204 2.728272 4.581821 2.162382 38 H 6.863470 5.067057 4.646696 2.673227 3.406842 39 H 6.182875 5.881437 4.632027 2.674419 3.407154 40 H 3.778452 4.032859 2.685236 4.591847 2.151397 41 H 4.886260 7.128788 6.269239 9.755599 6.899045 42 H 7.638087 10.050613 9.624048 13.922549 10.612539 43 H 6.513910 8.773878 8.661449 13.618664 9.866638 44 H 3.379847 5.136013 5.003907 9.876008 6.124087 45 H 2.551912 3.918846 3.530735 8.121785 4.475407 46 H 2.763978 4.793450 4.183914 8.566041 5.079269 47 H 2.689683 4.480799 4.392782 9.428156 5.578144 48 H 3.434282 5.703980 5.399762 10.234442 6.521949 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426822 1.400862 0.000000 25 C 2.414528 2.788912 2.410298 1.385655 0.000000 26 C 8.032254 9.073202 9.026369 7.917266 6.706578 27 C 8.697560 9.605106 9.358695 8.136139 7.051324 28 C 10.080353 10.988217 10.717689 9.473450 8.413016 29 C 10.841530 11.849046 11.704908 10.515434 9.373682 30 C 10.323885 11.431275 11.449935 10.355106 9.124458 31 C 8.970088 10.101231 10.181091 9.138482 7.876131 32 H 7.917235 8.365085 8.089089 7.319478 6.812136 33 H 9.096742 10.059814 10.113527 9.206200 8.149333 34 H 5.106749 6.000216 5.844639 4.726412 3.533582 35 H 6.800755 8.070078 8.397958 7.541052 6.166344 36 H 2.928516 4.248983 5.272022 5.286251 4.290064 37 H 1.085087 2.132821 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158354 3.409018 3.873519 39 H 3.873716 3.409325 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394009 2.142933 1.084233 41 H 8.249608 9.042506 8.664809 7.390216 6.406710 42 H 11.918942 12.915468 12.742527 11.532535 10.412693 43 H 11.054220 12.213817 12.315568 11.266708 10.003445 44 H 7.090876 8.248167 8.557977 7.779321 6.543228 45 H 5.418978 6.518627 6.814166 6.092886 4.902396 46 H 6.434517 7.421075 7.300057 6.144444 4.914854 47 H 6.773545 7.929197 8.084595 7.121585 5.810547 48 H 7.826555 8.928639 8.928152 7.816277 6.534874 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395956 2.380279 2.723385 2.395500 1.384939 32 H 5.626325 5.611824 6.434452 7.199668 7.211733 33 H 3.139081 3.651106 4.059726 4.058429 3.592999 34 H 3.193685 3.609096 4.993778 5.875526 5.632160 35 H 2.761127 4.038796 4.995883 5.052050 4.099011 36 H 7.294960 8.307921 9.595262 10.023949 9.208584 37 H 8.336542 9.142955 10.512595 11.160011 10.517948 38 H 10.052536 10.629933 12.015191 12.846584 12.382717 39 H 8.139593 8.173563 9.456777 10.591361 10.572976 40 H 5.885280 6.113556 7.452921 8.462776 8.305576 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411440 3.870182 3.380227 2.164331 1.084429 44 H 2.738362 3.986807 4.924684 4.980567 4.046572 45 H 3.459715 4.486825 5.711446 6.134234 5.429870 46 H 3.321292 3.651945 4.734078 5.439957 5.222887 47 H 4.004645 4.723694 5.636628 5.958195 5.404402 48 H 2.663038 3.187346 3.924798 4.234171 3.847350 31 32 33 34 35 31 C 0.000000 32 H 6.474752 0.000000 33 H 3.096634 4.161173 0.000000 34 H 4.431781 5.006258 4.955042 0.000000 35 H 2.827930 7.117712 4.774115 3.479570 0.000000 36 H 7.848880 8.734538 8.544537 5.221371 5.204330 37 H 9.140950 8.379656 9.278478 5.636669 6.814509 38 H 11.036720 9.124267 10.903859 7.024779 8.939325 39 H 9.433585 7.367216 9.477062 5.013436 8.079077 40 H 7.116481 6.442436 7.555927 2.745147 5.623863 41 H 3.368759 5.269183 4.209883 3.169421 4.519594 42 H 3.389588 7.981393 4.825444 6.929591 6.059130 43 H 2.135596 8.002047 4.102809 6.553201 4.570975 44 H 2.802974 5.152987 2.684248 3.639718 2.561263 45 H 4.102919 4.594119 3.789916 2.552693 3.023434 46 H 4.246934 7.399140 6.235495 2.645295 3.062039 47 H 4.425973 8.583119 6.822662 3.878725 2.513589 48 H 3.064512 7.871971 5.722024 3.742022 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306231 0.000000 38 H 4.708673 2.457352 0.000000 39 H 6.300852 4.958543 4.304358 0.000000 40 H 4.762386 4.299319 4.957738 2.473261 0.000000 41 H 8.205808 8.805916 10.089080 7.325657 5.423834 42 H 11.086977 12.243191 13.918275 11.567059 9.481675 43 H 9.720082 11.164964 13.133963 11.536912 9.226421 44 H 6.026947 7.105333 9.057743 8.292713 6.097780 45 H 4.824254 5.524344 7.339438 6.662755 4.587140 46 H 5.804903 6.869975 8.446134 6.371983 4.036506 47 H 5.371492 6.958558 8.857936 7.541269 5.154900 48 H 6.700660 8.106386 9.918051 8.081854 5.697035 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953017 2.522812 0.000000 44 H 4.472759 5.980393 4.525140 0.000000 45 H 4.562843 7.193157 6.080591 1.772827 0.000000 46 H 3.490850 6.395497 6.058334 4.762409 4.401567 47 H 4.892009 6.872570 5.984578 4.908076 4.821358 48 H 3.550086 5.131424 4.545187 4.413758 4.734833 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305668 0.0724291 0.0656209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9870098601 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= -0.000027 -0.000008 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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1893. Iteration 1 A*A^-1 deviation from orthogonality is 3.04D-15 for 1351 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1893. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3103 757. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 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 -0.000000081 0.000000039 -0.000000024 2 9 0.000000204 0.000000699 0.000000382 3 9 0.000000085 0.000000873 0.000000174 4 8 0.000000022 0.000000146 -0.000000270 5 7 0.000000161 0.000000053 0.000000391 6 7 0.000000301 -0.000000215 0.000000727 7 7 0.000000089 0.000000005 0.000000654 8 7 -0.000000187 -0.000000046 -0.000000275 9 7 -0.000000452 -0.000001488 -0.000000807 10 6 0.000000282 -0.000000473 0.000000558 11 6 0.000000389 0.000000225 0.000000756 12 6 0.000000346 0.000000004 0.000000267 13 6 0.000000199 0.000000401 0.000000211 14 6 0.000000046 0.000000208 -0.000000029 15 6 -0.000000151 0.000000495 -0.000000232 16 6 -0.000000092 0.000000027 -0.000000198 17 6 -0.000000075 -0.000000169 -0.000000401 18 6 -0.000000161 -0.000000487 -0.000000004 19 6 -0.000000283 -0.000001368 -0.000000626 20 6 -0.000000210 -0.000000519 -0.000000432 21 6 -0.000000231 -0.000000813 -0.000000541 22 6 -0.000000231 -0.000001034 -0.000000539 23 6 -0.000000388 -0.000001031 -0.000000526 24 6 -0.000000418 -0.000000784 -0.000000718 25 6 -0.000000205 -0.000000609 -0.000000409 26 6 0.000000191 0.000000516 0.000000167 27 6 0.000000145 0.000000535 0.000000140 28 6 0.000000101 0.000000817 0.000000191 29 6 0.000000270 0.000001016 0.000000362 30 6 0.000000235 0.000000950 0.000000475 31 6 0.000000072 0.000000801 0.000000223 32 1 0.000000300 -0.000000422 0.000000659 33 1 0.000000406 0.000000323 0.000000828 34 1 -0.000000110 -0.000000086 0.000000133 35 1 0.000000072 0.000000517 0.000000067 36 1 -0.000000125 -0.000000416 -0.000000265 37 1 -0.000000188 -0.000000799 -0.000000321 38 1 -0.000000280 -0.000001237 -0.000000503 39 1 -0.000000317 -0.000000850 -0.000000614 40 1 -0.000000234 -0.000000437 -0.000000459 41 1 0.000000012 0.000000448 0.000000069 42 1 0.000000258 0.000001179 0.000000446 43 1 0.000000285 0.000001110 0.000000541 44 1 0.000000225 0.000000220 0.000000449 45 1 0.000000090 -0.000000023 0.000000347 46 1 -0.000000143 0.000000437 -0.000000389 47 1 -0.000000158 0.000000546 -0.000000411 48 1 -0.000000065 0.000000717 -0.000000225 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001488 RMS 0.000000484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000247 RMS 0.000000051 Search for a local minimum. Step number 47 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 47 DE= 4.59D-11 DEPred=-2.27D-11 R=-2.02D+00 Trust test=-2.02D+00 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 -1 ITU= 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00206 0.00300 0.00324 0.00406 0.00726 Eigenvalues --- 0.00919 0.00957 0.01286 0.01407 0.01641 Eigenvalues --- 0.01804 0.01904 0.02042 0.02076 0.02078 Eigenvalues --- 0.02139 0.02149 0.02170 0.02185 0.02193 Eigenvalues --- 0.02200 0.02211 0.02219 0.02233 0.02238 Eigenvalues --- 0.02246 0.02262 0.02271 0.02296 0.02405 Eigenvalues --- 0.02442 0.02499 0.03189 0.04540 0.04749 Eigenvalues --- 0.04875 0.05011 0.05424 0.05546 0.05600 Eigenvalues --- 0.05696 0.05890 0.06333 0.06716 0.07239 Eigenvalues --- 0.07409 0.08506 0.08633 0.09777 0.12664 Eigenvalues --- 0.15017 0.15341 0.15790 0.15885 0.15956 Eigenvalues --- 0.15980 0.16001 0.16001 0.16007 0.16008 Eigenvalues --- 0.16021 0.16048 0.16142 0.16811 0.18120 Eigenvalues --- 0.19036 0.19381 0.20625 0.21718 0.22110 Eigenvalues --- 0.22262 0.22906 0.23101 0.23434 0.23846 Eigenvalues --- 0.24237 0.24509 0.24760 0.24933 0.24994 Eigenvalues --- 0.25048 0.25237 0.25744 0.26003 0.26622 Eigenvalues --- 0.27435 0.28038 0.29502 0.29878 0.30654 Eigenvalues --- 0.32381 0.33449 0.34456 0.34498 0.34559 Eigenvalues --- 0.34656 0.34692 0.34812 0.34941 0.35340 Eigenvalues --- 0.35419 0.35457 0.35472 0.35494 0.35505 Eigenvalues --- 0.35662 0.35870 0.35978 0.36566 0.36916 Eigenvalues --- 0.39706 0.40709 0.41238 0.41901 0.42420 Eigenvalues --- 0.42956 0.43986 0.45504 0.45843 0.46718 Eigenvalues --- 0.46906 0.46980 0.47383 0.47672 0.47738 Eigenvalues --- 0.48090 0.48327 0.49283 0.51331 0.52161 Eigenvalues --- 0.52647 0.54062 0.54357 0.56526 0.59541 Eigenvalues --- 0.63100 0.68175 1.26551 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-3.58999268D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.05538331D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002161 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 0.00000 0.00000 0.00000 0.00000 3.27903 R2 3.23777 -0.00000 0.00000 -0.00000 -0.00000 3.23777 R3 2.55707 -0.00000 0.00000 0.00000 0.00000 2.55707 R4 2.53667 -0.00000 0.00000 -0.00000 -0.00000 2.53667 R5 2.64916 -0.00000 0.00000 -0.00000 -0.00000 2.64916 R6 1.84578 0.00000 0.00000 0.00000 0.00000 1.84578 R7 2.54818 0.00000 0.00000 0.00000 0.00000 2.54818 R8 2.54156 -0.00000 0.00000 0.00000 0.00000 2.54156 R9 2.72919 -0.00000 0.00000 -0.00000 -0.00000 2.72919 R10 2.49586 -0.00000 0.00000 -0.00000 -0.00000 2.49586 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49618 -0.00000 0.00000 -0.00000 -0.00000 2.49618 R13 2.46433 -0.00000 0.00000 -0.00000 -0.00000 2.46433 R14 2.60306 0.00000 0.00000 0.00000 0.00000 2.60306 R15 2.19649 -0.00000 0.00000 -0.00000 -0.00000 2.19649 R16 2.04433 0.00000 0.00000 0.00000 0.00000 2.04433 R17 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R18 2.93361 0.00000 0.00000 -0.00000 -0.00000 2.93360 R19 2.06229 0.00000 0.00000 0.00000 0.00000 2.06229 R20 2.06255 0.00000 0.00000 0.00000 0.00000 2.06255 R21 2.95554 0.00000 0.00000 0.00000 0.00000 2.95554 R22 2.87914 0.00000 0.00000 0.00000 0.00000 2.87914 R23 2.89676 0.00000 0.00000 -0.00000 -0.00000 2.89676 R24 2.84058 0.00000 0.00000 -0.00000 -0.00000 2.84058 R25 2.06661 0.00000 0.00000 -0.00000 -0.00000 2.06661 R26 2.06442 -0.00000 0.00000 -0.00000 -0.00000 2.06442 R27 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59095 -0.00000 0.00000 -0.00000 -0.00000 2.59094 R30 2.04201 0.00000 0.00000 0.00000 0.00000 2.04201 R31 2.77577 -0.00000 0.00000 -0.00000 -0.00000 2.77577 R32 2.70034 0.00000 0.00000 0.00000 0.00000 2.70034 R33 2.64985 -0.00000 0.00000 -0.00000 -0.00000 2.64985 R34 2.64868 -0.00000 0.00000 0.00000 0.00000 2.64868 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05052 0.00000 0.00000 0.00000 0.00000 2.05052 R37 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64725 0.00000 0.00000 0.00000 0.00000 2.64725 R40 2.61851 -0.00000 0.00000 -0.00000 -0.00000 2.61851 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 2.63625 0.00000 0.00000 0.00000 0.00000 2.63625 R44 2.63798 0.00000 0.00000 0.00000 0.00000 2.63798 R45 2.61936 0.00000 0.00000 0.00000 0.00000 2.61936 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61876 -0.00000 0.00000 -0.00000 -0.00000 2.61876 R48 2.62818 0.00000 0.00000 0.00000 0.00000 2.62818 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61715 -0.00000 0.00000 -0.00000 -0.00000 2.61715 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56465 -0.00000 0.00000 -0.00000 -0.00000 1.56465 A2 1.85758 -0.00000 0.00000 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-0.00000 0.01441 D103 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D104 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D105 -0.01260 -0.00000 0.00000 0.00000 0.00000 -0.01260 D106 3.12607 -0.00000 0.00000 -0.00000 -0.00000 3.12606 D107 -3.13848 -0.00000 0.00000 0.00000 0.00000 -3.13848 D108 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D109 3.14106 -0.00000 0.00000 -0.00000 -0.00000 3.14106 D110 -0.00037 -0.00000 0.00000 0.00000 0.00000 -0.00037 D111 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D112 -3.14090 0.00000 0.00000 0.00000 0.00000 -3.14090 D113 -3.14117 -0.00000 0.00000 0.00000 0.00000 -3.14117 D114 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D115 0.00026 -0.00000 0.00000 -0.00000 -0.00000 0.00026 D116 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D117 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D118 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D120 0.00106 0.00000 0.00000 -0.00000 -0.00000 0.00106 D121 3.13842 -0.00000 0.00000 -0.00000 -0.00000 3.13842 D122 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 D123 -0.00389 0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14058 0.00000 0.00000 0.00000 0.00000 3.14058 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 0.000022 0.000004 NO Predicted change in Energy=-1.033910D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963926 7.975240 6.692538 2 9 0 -2.001262 10.812190 2.800645 3 9 0 2.380798 9.369821 -0.041606 4 8 0 1.081697 8.427954 4.472778 5 7 0 1.113055 11.199954 5.092890 6 7 0 2.115476 10.928005 5.952821 7 7 0 2.702474 12.609309 4.559579 8 7 0 -0.488441 7.381182 6.490045 9 7 0 3.763515 4.213855 11.973991 10 6 0 3.041946 11.797883 5.593171 11 6 0 1.480411 12.199227 4.271089 12 6 0 -0.110831 10.433495 5.113690 13 6 0 -0.055745 9.193707 4.181044 14 6 0 -1.351868 8.340588 4.376919 15 6 0 -1.362343 7.116071 3.454838 16 6 0 -1.474212 7.892837 5.806628 17 6 0 -2.183557 7.277744 8.049045 18 6 0 -0.863939 7.032997 7.768803 19 6 0 2.979736 4.694524 11.262892 20 6 0 0.123598 6.439554 8.679948 21 6 0 -0.114760 6.363678 10.059698 22 6 0 0.815705 5.790188 10.909673 23 6 0 2.015250 5.284738 10.389202 24 6 0 2.268861 5.362399 9.013678 25 6 0 1.328750 5.935232 8.172197 26 6 0 0.065417 9.648016 2.731834 27 6 0 1.181931 9.294132 1.974006 28 6 0 1.294472 9.726228 0.661790 29 6 0 0.328223 10.510806 0.052517 30 6 0 -0.790360 10.871021 0.796339 31 6 0 -0.900855 10.438655 2.107410 32 1 0 3.995471 11.851812 6.101303 33 1 0 0.834168 12.593245 3.499036 34 1 0 0.907119 7.988418 5.327387 35 1 0 -2.211775 8.973376 4.140050 36 1 0 -2.733599 7.070152 8.955701 37 1 0 -1.028451 6.771508 10.479526 38 1 0 0.624303 5.738323 11.976028 39 1 0 3.197530 4.971563 8.611792 40 1 0 1.519882 5.989441 7.106321 41 1 0 1.956958 8.682335 2.418513 42 1 0 0.450740 10.829933 -0.976322 43 1 0 -1.578963 11.482782 0.372262 44 1 0 -0.940227 11.085490 4.834447 45 1 0 -0.254945 10.108834 6.145724 46 1 0 -0.479313 6.499201 3.636942 47 1 0 -2.254892 6.511461 3.634822 48 1 0 -1.362582 7.423908 2.406343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911399 0.000000 3 F 8.709743 5.418604 0.000000 4 O 4.636740 4.240901 4.791079 0.000000 5 N 5.438698 3.886350 5.596392 2.840687 0.000000 6 N 5.921683 5.186247 6.199313 3.083744 1.348438 7 N 7.624448 5.333725 5.636370 4.485330 2.190196 8 N 2.553808 5.260429 7.406057 2.762324 4.370337 9 N 9.343459 12.685462 13.148021 9.012157 10.157758 10 C 7.203590 5.848396 6.171168 4.056387 2.080486 11 C 6.592239 4.025931 5.235988 3.797650 1.344936 12 C 4.083618 3.011198 5.823803 2.419728 1.444226 13 C 4.031102 2.882711 4.878374 1.401877 2.494510 14 C 2.845048 3.002527 5.874988 2.437019 3.842451 15 C 3.712943 3.807556 5.596036 2.954754 5.048655 16 C 1.735187 4.223309 7.158521 2.932266 4.259155 17 C 1.713355 6.330184 9.522014 4.977404 5.915254 18 C 2.540889 6.344950 8.774483 4.073719 5.332217 19 C 8.184030 11.569174 12.247808 7.977888 9.158277 20 C 3.980067 7.628969 9.473485 4.750997 6.042137 21 C 4.696024 8.720205 10.830560 6.075065 7.040331 22 C 6.069950 9.945458 11.627287 6.961479 7.949147 23 C 6.759905 10.211331 11.208179 6.764274 7.990910 24 C 6.292590 9.302470 9.903036 5.605958 7.126395 25 C 4.977759 7.982935 8.964918 4.467706 6.102946 26 C 5.259494 2.373014 3.623582 2.356324 3.013411 27 C 6.418112 3.622230 2.346423 2.646540 3.655727 28 C 7.587479 4.076257 1.342347 4.031676 4.673267 29 C 7.833084 3.615181 2.350270 4.944158 5.147450 30 C 6.919183 2.342432 3.607214 4.794723 4.710789 31 C 5.598936 1.353145 4.065700 3.683530 3.680829 32 H 7.988153 6.923580 6.819295 4.781734 3.122521 33 H 6.778639 3.420463 5.031766 4.284751 2.135278 34 H 4.104729 4.776693 5.736383 0.976743 3.226664 35 H 2.842042 2.284635 6.223756 3.354869 4.113399 36 H 2.448294 7.240433 10.601748 6.041251 6.839102 37 H 4.419990 8.731477 11.360829 6.578569 7.294726 38 H 6.767160 10.808578 12.676615 7.983864 8.800334 39 H 7.118227 9.742165 9.741305 5.792653 7.451212 40 H 4.921295 7.361807 7.953679 3.615785 5.600791 41 H 6.556095 4.511077 2.589298 2.247397 3.768669 42 H 8.866828 4.503122 2.594367 5.988346 6.116446 43 H 7.359814 2.554423 4.507282 5.764140 5.441625 44 H 4.149881 2.310159 6.143990 3.358791 2.072646 45 H 3.491391 3.838474 6.765821 2.722263 2.042162 46 H 4.205789 4.649472 5.472879 2.618294 5.172282 47 H 3.463380 4.388217 6.570842 3.938013 5.954074 48 H 4.608659 3.470424 4.877696 3.354514 5.254031 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432713 6.421990 0.000000 9 N 9.167896 11.250909 7.627892 0.000000 10 C 1.320751 1.357191 5.724968 9.937454 0.000000 11 C 2.201712 1.320921 5.658065 11.327551 2.085035 12 C 2.430045 3.599429 3.369504 10.037839 3.468639 13 C 3.295630 4.406518 2.967147 10.005783 4.286201 14 C 4.604418 5.890080 2.476140 10.045524 5.721692 15 C 5.732886 6.922346 3.169617 10.357279 6.774186 16 C 4.703135 6.422224 1.304069 8.888479 5.974164 17 C 6.016664 8.029649 2.305341 7.756306 7.332725 18 C 5.229320 7.356200 1.377481 6.858898 6.534022 19 C 8.234080 10.375698 6.482780 1.162331 9.088856 20 C 5.617027 7.854548 2.461083 5.390125 6.837882 21 C 6.532493 8.786127 3.730599 4.829832 7.710073 22 C 7.256511 9.507051 4.874953 3.508159 8.325487 23 C 7.178996 9.386486 5.085958 2.591289 8.153347 24 C 6.353608 8.517320 4.248167 3.509500 7.328914 25 C 5.520176 7.712421 2.867505 4.831652 6.630014 26 C 4.026893 4.366232 4.423737 11.341230 4.654987 27 C 4.401365 4.470754 5.181132 11.509712 4.777738 28 C 5.487561 5.048503 6.530434 12.823740 5.627072 29 C 6.179151 5.509482 7.204391 13.913099 6.302357 30 C 5.919158 5.420656 6.684940 13.783886 6.209287 31 C 4.911711 4.869174 5.359638 12.563992 5.435413 32 H 2.099964 2.150013 6.343747 9.637461 1.081812 33 H 3.230455 2.148390 6.153132 12.272738 3.145201 34 H 3.239207 5.016520 1.915227 8.159881 4.374946 35 H 5.082501 6.127468 3.320759 10.942018 6.139299 36 H 6.885771 8.919588 3.349169 7.712392 8.186267 37 H 6.903028 9.112931 4.071765 5.633645 8.106111 38 H 8.089216 10.321481 5.833797 3.489793 9.127109 39 H 6.612122 8.660293 4.888195 3.492684 7.465582 40 H 5.106340 7.190764 2.519940 5.646309 6.192277 41 H 4.190404 4.534433 4.924464 10.702248 4.578459 42 H 7.126989 6.235598 8.277837 14.915011 7.128079 43 H 6.715601 6.093717 7.445779 14.696240 6.979254 44 H 3.257742 3.958137 4.082525 10.968939 4.115929 45 H 2.515382 4.185040 2.759196 9.212355 3.745355 46 H 5.631210 6.950428 2.986331 9.629682 6.655984 47 H 6.631673 7.912927 3.468294 10.537644 7.735495 48 H 6.078905 6.931775 4.176431 11.319063 6.977636 11 12 13 14 15 11 C 0.000000 12 C 2.521871 0.000000 13 C 3.376541 1.552397 0.000000 14 C 4.787702 2.542295 1.564006 0.000000 15 C 5.880986 3.914509 2.559521 1.532902 0.000000 16 C 5.443590 2.965455 2.519293 1.503169 2.479273 17 C 7.205457 4.782392 4.812476 3.912269 4.669825 18 C 6.664826 4.379519 4.265426 3.667798 4.343456 19 C 10.365995 8.961031 8.922408 8.914774 9.256524 20 C 7.379215 5.359545 5.278035 4.930211 5.474255 21 C 8.372943 6.405187 6.524654 6.142685 6.763633 22 C 9.251400 7.484130 7.590640 7.340285 7.878859 23 C 9.248108 7.672089 7.623010 7.538119 7.927630 24 C 8.357991 6.825603 6.590680 6.593847 6.867438 25 C 7.381007 5.626831 5.335146 5.232168 5.557862 26 C 3.298513 2.514215 1.523577 2.534635 2.995327 27 C 3.715542 3.581480 2.532380 3.619859 3.661987 28 C 4.379193 4.721706 3.806811 4.767106 4.655395 29 C 4.687713 5.080768 4.350507 5.121816 5.094902 30 C 4.358258 4.392346 3.848281 4.420287 4.636209 31 C 3.667635 3.108357 2.562043 3.123455 3.614983 32 H 3.129842 4.455190 5.212031 6.625423 7.624776 33 H 1.081178 2.857385 3.579656 4.861535 5.901360 34 H 4.378966 2.657121 1.921960 2.475972 3.068858 35 H 4.904643 2.737497 2.167647 1.093602 2.154212 36 H 8.124708 5.740387 5.871775 4.948579 5.669387 37 H 8.619699 6.560822 6.817924 6.309392 7.041055 38 H 10.091694 8.347260 8.553591 8.271849 8.857518 39 H 8.604029 7.281118 6.931221 7.069760 7.210099 40 H 6.826532 5.136090 4.615969 4.607003 4.786423 41 H 4.003456 3.821817 2.723782 3.860114 3.813780 42 H 5.520009 6.128683 5.434352 6.172797 6.059309 43 H 5.007386 5.073219 4.697539 5.095315 5.349520 44 H 2.723466 1.091316 2.188169 2.813052 4.223481 45 H 3.300826 1.091453 2.176489 2.731045 4.174187 46 H 6.060772 4.218440 2.781334 2.167862 1.092443 47 H 6.834325 4.708121 3.511275 2.170684 1.092973 48 H 5.862044 4.237243 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735481 6.607680 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719644 3.026246 2.501490 3.716134 1.402242 22 C 5.975443 4.403589 3.772378 2.451178 2.423296 23 C 6.322856 5.203690 4.267625 1.428958 2.798838 24 C 5.540657 4.941973 3.762319 2.451604 2.423591 25 C 4.157490 3.762154 2.485095 3.717191 1.401621 26 C 3.860761 6.240898 5.750921 10.286364 6.758526 27 C 4.869058 7.231765 6.548129 10.520071 7.364669 28 C 6.123421 8.524276 7.900751 11.855020 8.744371 29 C 6.573608 8.983661 8.547366 12.904733 9.541987 30 C 5.868580 8.213061 7.959340 12.724443 9.089802 31 C 4.527046 6.851256 6.606909 11.483765 7.761480 32 H 6.758533 7.930712 7.043820 8.882595 7.136760 33 H 5.722538 7.619960 7.213240 11.281432 8.075560 34 H 2.430956 4.179085 3.163856 7.097583 3.775254 35 H 2.118737 4.261010 4.330079 9.797715 5.699552 36 H 3.489918 1.080586 2.214890 6.603706 2.938923 37 H 4.826185 2.738209 2.728271 4.581821 2.162382 38 H 6.863468 5.067060 4.646696 2.673227 3.406842 39 H 6.182877 5.881433 4.632026 2.674418 3.407154 40 H 3.778454 4.032854 2.685236 4.591847 2.151397 41 H 4.886263 7.128789 6.269241 9.755600 6.899046 42 H 7.638088 10.050612 9.624049 13.922550 10.612539 43 H 6.513909 8.773874 8.661447 13.618663 9.866636 44 H 3.379839 5.135994 5.003895 9.876004 6.124077 45 H 2.551910 3.918833 3.530727 8.121781 4.475400 46 H 2.763979 4.793457 4.183916 8.566037 5.079268 47 H 2.689684 4.480808 4.392784 9.428151 5.578143 48 H 3.434282 5.703985 5.399763 10.234438 6.521948 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426822 1.400862 0.000000 25 C 2.414528 2.788912 2.410298 1.385654 0.000000 26 C 8.032243 9.073193 9.026369 7.917276 6.706588 27 C 8.697550 9.605097 9.358695 8.136149 7.051336 28 C 10.080344 10.988209 10.717690 9.473461 8.413027 29 C 10.841520 11.849038 11.704908 10.515444 9.373693 30 C 10.323874 11.431265 11.449935 10.355115 9.124467 31 C 8.970076 10.101221 10.181090 9.138491 7.876141 32 H 7.917228 8.365084 8.089117 7.319535 6.812189 33 H 9.096716 10.059795 10.113536 9.206235 8.149367 34 H 5.106738 6.000207 5.844639 4.726421 3.533594 35 H 6.800751 8.070075 8.397957 7.541054 6.166347 36 H 2.928520 4.248985 5.272020 5.286245 4.290058 37 H 1.085087 2.132821 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158354 3.409019 3.873519 39 H 3.873716 3.409325 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394010 2.142933 1.084233 41 H 8.249599 9.042498 8.664810 7.390227 6.406723 42 H 11.918932 12.915460 12.742527 11.532545 10.412703 43 H 11.054208 12.213807 12.315567 11.266717 10.003453 44 H 7.090849 8.248144 8.557971 7.779331 6.543239 45 H 5.418951 6.518605 6.814161 6.092898 4.902411 46 H 6.434521 7.421077 7.300053 6.144434 4.914843 47 H 6.773554 7.929203 8.084591 7.121571 5.810533 48 H 7.826557 8.928639 8.928148 7.816270 6.534867 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395957 2.380279 2.723385 2.395500 1.384939 32 H 5.626310 5.611802 6.434424 7.199640 7.211711 33 H 3.139100 3.651137 4.059757 4.058451 3.593009 34 H 3.193686 3.609097 4.993778 5.875527 5.632160 35 H 2.761126 4.038796 4.995882 5.052049 4.099009 36 H 7.294957 8.307920 9.595262 10.023948 9.208581 37 H 8.336522 9.142937 10.512577 11.159992 10.517928 38 H 10.052521 10.629919 12.015177 12.846570 12.382702 39 H 8.139611 8.173582 9.456796 10.591379 10.572992 40 H 5.885302 6.113579 7.452943 8.462797 8.305595 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411440 3.870182 3.380227 2.164331 1.084430 44 H 2.738363 3.986808 4.924686 4.980570 4.046575 45 H 3.459716 4.486824 5.711445 6.134234 5.429872 46 H 3.321293 3.651949 4.734083 5.439962 5.222890 47 H 4.004648 4.723698 5.636633 5.958200 5.404406 48 H 2.663040 3.187350 3.924803 4.234176 3.847354 31 32 33 34 35 31 C 0.000000 32 H 6.474736 0.000000 33 H 3.096641 4.161173 0.000000 34 H 4.431781 5.006264 4.955060 0.000000 35 H 2.827929 7.117711 4.774109 3.479570 0.000000 36 H 7.848876 8.734543 8.544513 5.221370 5.204331 37 H 9.140929 8.379625 9.278427 5.636651 6.814502 38 H 11.036705 9.124249 10.903825 7.024766 8.939321 39 H 9.433602 7.367299 9.477119 5.013453 8.079082 40 H 7.116501 6.442515 7.555987 2.745176 5.623868 41 H 3.368759 5.269161 4.209917 3.169421 4.519594 42 H 3.389588 7.981361 4.825465 6.929591 6.059129 43 H 2.135596 8.002026 4.102809 6.553201 4.570973 44 H 2.802977 5.152989 2.684236 3.639716 2.561259 45 H 4.102921 4.594125 3.789910 2.552691 3.023438 46 H 4.246935 7.399136 6.235513 2.645291 3.062039 47 H 4.425975 8.583119 6.822670 3.878723 2.513590 48 H 3.064515 7.871963 5.722039 3.742020 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306244 0.000000 38 H 4.708678 2.457353 0.000000 39 H 6.300844 4.958543 4.304358 0.000000 40 H 4.762378 4.299319 4.957738 2.473261 0.000000 41 H 8.205808 8.805899 10.089067 7.325677 5.423860 42 H 11.086976 12.243173 13.918260 11.567077 9.481695 43 H 9.720078 11.164943 13.133947 11.536928 9.226439 44 H 6.026928 7.105290 9.057711 8.292736 6.097808 45 H 4.824240 5.524301 7.339407 6.662779 4.587173 46 H 5.804911 6.869983 8.446139 6.371969 4.036487 47 H 5.371503 6.958574 8.857947 7.541248 5.154874 48 H 6.700666 8.106390 9.918053 8.081845 5.697025 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953017 2.522813 0.000000 44 H 4.472759 5.980395 4.525143 0.000000 45 H 4.562841 7.193157 6.080594 1.772827 0.000000 46 H 3.490854 6.395501 6.058336 4.762405 4.401566 47 H 4.892013 6.872576 5.984581 4.908073 4.821360 48 H 3.550089 5.131429 4.545191 4.413757 4.734835 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305669 0.0724291 0.0656209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9869284064 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= 0.000018 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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3275. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3474 126. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3275. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 1281 220. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 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 -0.000000027 0.000000027 -0.000000120 2 9 0.000000220 0.000000692 0.000000413 3 9 0.000000128 0.000000840 0.000000165 4 8 0.000000026 0.000000123 0.000000005 5 7 0.000000160 -0.000000105 0.000000594 6 7 0.000000166 -0.000000166 0.000000360 7 7 0.000000572 -0.000000081 0.000000897 8 7 -0.000000074 -0.000000127 -0.000000284 9 7 -0.000000441 -0.000001494 -0.000000796 10 6 0.000000284 -0.000000153 0.000000598 11 6 0.000000314 0.000000052 0.000000704 12 6 0.000000142 0.000000131 0.000000358 13 6 -0.000000003 0.000000286 0.000000055 14 6 -0.000000021 0.000000346 -0.000000075 15 6 -0.000000084 0.000000552 -0.000000272 16 6 -0.000000021 0.000000112 -0.000000063 17 6 -0.000000211 -0.000000280 -0.000000198 18 6 -0.000000157 -0.000000252 -0.000000383 19 6 -0.000000397 -0.000001285 -0.000000705 20 6 -0.000000190 -0.000000618 -0.000000366 21 6 -0.000000227 -0.000000819 -0.000000343 22 6 -0.000000260 -0.000001095 -0.000000524 23 6 -0.000000280 -0.000001083 -0.000000591 24 6 -0.000000251 -0.000000835 -0.000000467 25 6 -0.000000260 -0.000000573 -0.000000519 26 6 0.000000099 0.000000525 0.000000218 27 6 0.000000069 0.000000587 0.000000159 28 6 0.000000127 0.000000813 0.000000257 29 6 0.000000218 0.000000997 0.000000367 30 6 0.000000238 0.000000966 0.000000422 31 6 0.000000221 0.000000710 0.000000390 32 1 0.000000245 -0.000000435 0.000000627 33 1 0.000000314 0.000000345 0.000000688 34 1 -0.000000029 -0.000000057 -0.000000081 35 1 0.000000040 0.000000453 0.000000062 36 1 -0.000000159 -0.000000383 -0.000000311 37 1 -0.000000195 -0.000000834 -0.000000346 38 1 -0.000000298 -0.000001246 -0.000000526 39 1 -0.000000332 -0.000000813 -0.000000648 40 1 -0.000000225 -0.000000384 -0.000000478 41 1 0.000000045 0.000000420 0.000000034 42 1 0.000000242 0.000001190 0.000000426 43 1 0.000000292 0.000001115 0.000000530 44 1 0.000000220 0.000000244 0.000000472 45 1 0.000000155 -0.000000099 0.000000280 46 1 -0.000000164 0.000000404 -0.000000381 47 1 -0.000000161 0.000000566 -0.000000389 48 1 -0.000000071 0.000000718 -0.000000216 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001494 RMS 0.000000479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000172 RMS 0.000000036 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= -2.73D-12 DEPred=-1.03D-11 R= 2.64D-01 Trust test= 2.64D-01 RLast= 7.04D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 ITU= -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00202 0.00318 0.00327 0.00410 0.00714 Eigenvalues --- 0.00913 0.00953 0.01285 0.01415 0.01642 Eigenvalues --- 0.01804 0.01904 0.02041 0.02076 0.02078 Eigenvalues --- 0.02139 0.02148 0.02169 0.02185 0.02193 Eigenvalues --- 0.02200 0.02211 0.02219 0.02233 0.02238 Eigenvalues --- 0.02246 0.02262 0.02271 0.02294 0.02401 Eigenvalues --- 0.02443 0.02499 0.03184 0.04537 0.04750 Eigenvalues --- 0.04856 0.05014 0.05413 0.05540 0.05598 Eigenvalues --- 0.05714 0.05868 0.06314 0.06722 0.07254 Eigenvalues --- 0.07394 0.08507 0.08633 0.09775 0.12672 Eigenvalues --- 0.15017 0.15341 0.15755 0.15881 0.15954 Eigenvalues --- 0.15979 0.16001 0.16001 0.16007 0.16008 Eigenvalues --- 0.16022 0.16048 0.16140 0.16821 0.18029 Eigenvalues --- 0.19035 0.19385 0.20652 0.21647 0.22101 Eigenvalues --- 0.22234 0.22894 0.23103 0.23438 0.23849 Eigenvalues --- 0.24244 0.24519 0.24763 0.24928 0.24995 Eigenvalues --- 0.25051 0.25250 0.25745 0.25999 0.26633 Eigenvalues --- 0.27455 0.28058 0.29506 0.29896 0.30666 Eigenvalues --- 0.32385 0.33447 0.34457 0.34498 0.34559 Eigenvalues --- 0.34658 0.34692 0.34814 0.34933 0.35339 Eigenvalues --- 0.35419 0.35458 0.35473 0.35495 0.35505 Eigenvalues --- 0.35662 0.35873 0.35978 0.36556 0.36866 Eigenvalues --- 0.39694 0.40690 0.41226 0.41893 0.42423 Eigenvalues --- 0.42963 0.43952 0.45504 0.45836 0.46730 Eigenvalues --- 0.46906 0.46986 0.47324 0.47676 0.47699 Eigenvalues --- 0.48091 0.48342 0.49298 0.51231 0.52118 Eigenvalues --- 0.52697 0.54060 0.54329 0.56525 0.59543 Eigenvalues --- 0.63098 0.68117 1.26523 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-2.49589785D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.02010332D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002168 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 -0.00000 0.00000 -0.00000 -0.00000 3.27903 R2 3.23777 -0.00000 0.00000 -0.00000 -0.00000 3.23777 R3 2.55707 -0.00000 0.00000 -0.00000 -0.00000 2.55707 R4 2.53667 0.00000 0.00000 0.00000 0.00000 2.53667 R5 2.64916 0.00000 0.00000 0.00000 0.00000 2.64916 R6 1.84578 0.00000 0.00000 -0.00000 -0.00000 1.84578 R7 2.54818 -0.00000 0.00000 -0.00000 -0.00000 2.54818 R8 2.54156 0.00000 0.00000 -0.00000 -0.00000 2.54156 R9 2.72919 0.00000 0.00000 0.00000 0.00000 2.72919 R10 2.49586 0.00000 0.00000 0.00000 0.00000 2.49586 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49618 0.00000 0.00000 0.00000 0.00000 2.49618 R13 2.46433 -0.00000 0.00000 0.00000 0.00000 2.46433 R14 2.60306 0.00000 0.00000 -0.00000 -0.00000 2.60306 R15 2.19649 -0.00000 0.00000 0.00000 0.00000 2.19649 R16 2.04433 -0.00000 0.00000 -0.00000 -0.00000 2.04433 R17 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R18 2.93360 -0.00000 0.00000 0.00000 0.00000 2.93360 R19 2.06229 0.00000 0.00000 -0.00000 -0.00000 2.06229 R20 2.06255 -0.00000 0.00000 -0.00000 -0.00000 2.06255 R21 2.95554 -0.00000 0.00000 -0.00000 -0.00000 2.95554 R22 2.87914 -0.00000 0.00000 -0.00000 -0.00000 2.87914 R23 2.89676 -0.00000 0.00000 0.00000 0.00000 2.89676 R24 2.84058 -0.00000 0.00000 0.00000 0.00000 2.84058 R25 2.06661 0.00000 0.00000 0.00000 0.00000 2.06661 R26 2.06442 -0.00000 0.00000 0.00000 0.00000 2.06442 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06500 -0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59094 0.00000 0.00000 0.00000 0.00000 2.59095 R30 2.04201 -0.00000 0.00000 -0.00000 -0.00000 2.04201 R31 2.77577 0.00000 0.00000 0.00000 0.00000 2.77577 R32 2.70034 -0.00000 0.00000 -0.00000 -0.00000 2.70034 R33 2.64985 0.00000 0.00000 0.00000 0.00000 2.64985 R34 2.64868 0.00000 0.00000 -0.00000 -0.00000 2.64868 R35 2.61651 0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05052 -0.00000 0.00000 -0.00000 -0.00000 2.05052 R37 2.64918 -0.00000 0.00000 0.00000 0.00000 2.64918 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64725 -0.00000 0.00000 -0.00000 -0.00000 2.64725 R40 2.61851 0.00000 0.00000 0.00000 0.00000 2.61851 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 2.63625 -0.00000 0.00000 -0.00000 -0.00000 2.63625 R44 2.63798 -0.00000 0.00000 -0.00000 -0.00000 2.63798 R45 2.61936 -0.00000 0.00000 -0.00000 -0.00000 2.61936 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61876 0.00000 0.00000 0.00000 0.00000 2.61876 R48 2.62818 0.00000 0.00000 -0.00000 -0.00000 2.62818 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61715 0.00000 0.00000 0.00000 0.00000 2.61715 R51 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56465 0.00000 0.00000 0.00000 0.00000 1.56465 A2 1.85758 0.00000 0.00000 0.00000 0.00000 1.85758 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.11036 0.00000 0.00000 -0.00000 -0.00000 2.11036 A5 2.25826 0.00000 0.00000 0.00000 0.00000 2.25826 A6 1.78747 0.00000 0.00000 0.00000 0.00000 1.78747 A7 1.78454 -0.00000 0.00000 0.00000 0.00000 1.78454 A8 1.96018 -0.00000 0.00000 0.00000 0.00000 1.96018 A9 2.01053 0.00000 0.00000 -0.00000 -0.00000 2.01053 A10 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A11 2.15121 -0.00000 0.00000 0.00000 0.00000 2.15121 A12 1.92827 0.00000 0.00000 0.00000 0.00000 1.92827 A13 2.14580 -0.00000 0.00000 -0.00000 -0.00000 2.14580 A14 2.20906 -0.00000 0.00000 0.00000 0.00000 2.20906 A15 1.96613 -0.00000 0.00000 -0.00000 -0.00000 1.96613 A16 1.90001 0.00000 0.00000 0.00000 0.00000 1.90001 A17 1.85811 0.00000 0.00000 -0.00000 -0.00000 1.85811 A18 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A19 1.91261 0.00000 0.00000 -0.00000 -0.00000 1.91261 A20 1.89580 -0.00000 0.00000 0.00000 0.00000 1.89580 A21 1.91772 -0.00000 0.00000 -0.00000 -0.00000 1.91772 A22 1.92664 -0.00000 0.00000 0.00000 0.00000 1.92664 A23 1.87161 0.00000 0.00000 -0.00000 -0.00000 1.87161 A24 1.90814 0.00000 0.00000 0.00000 0.00000 1.90814 A25 1.91361 -0.00000 0.00000 0.00000 0.00000 1.91361 A26 1.92589 -0.00000 0.00000 -0.00000 -0.00000 1.92589 A27 1.94557 -0.00000 0.00000 0.00000 0.00000 1.94557 A28 1.92735 0.00000 0.00000 0.00000 0.00000 1.92735 A29 1.88481 0.00000 0.00000 0.00000 0.00000 1.88481 A30 1.91094 -0.00000 0.00000 -0.00000 -0.00000 1.91094 A31 1.90346 0.00000 0.00000 -0.00000 -0.00000 1.90346 A32 1.89059 0.00000 0.00000 -0.00000 -0.00000 1.89059 A33 1.92333 0.00000 0.00000 0.00000 0.00000 1.92333 A34 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A35 1.93064 -0.00000 0.00000 0.00000 0.00000 1.93064 A36 1.89681 0.00000 0.00000 -0.00000 -0.00000 1.89681 A37 1.89567 0.00000 0.00000 0.00000 0.00000 1.89567 A38 1.88984 0.00000 0.00000 -0.00000 -0.00000 1.88984 A39 1.98237 0.00000 0.00000 0.00000 0.00000 1.98237 A40 2.14282 0.00000 0.00000 -0.00000 -0.00000 2.14282 A41 2.15772 -0.00000 0.00000 0.00000 0.00000 2.15772 A42 1.92753 -0.00000 0.00000 -0.00000 -0.00000 1.92753 A43 2.10675 0.00000 0.00000 -0.00000 -0.00000 2.10674 A44 2.24865 0.00000 0.00000 0.00000 0.00000 2.24865 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08828 -0.00000 0.00000 0.00000 0.00000 2.08828 A47 2.20485 0.00000 0.00000 -0.00000 -0.00000 2.20485 A48 2.11523 0.00000 0.00000 0.00000 0.00000 2.11523 A49 2.09293 -0.00000 0.00000 0.00000 0.00000 2.09293 A50 2.07503 -0.00000 0.00000 -0.00000 -0.00000 2.07503 A51 2.10856 -0.00000 0.00000 0.00000 0.00000 2.10856 A52 2.09844 0.00000 0.00000 0.00000 0.00000 2.09844 A53 2.07604 0.00000 0.00000 -0.00000 -0.00000 2.07604 A54 2.09029 0.00000 0.00000 0.00000 0.00000 2.09029 A55 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A56 2.09297 -0.00000 0.00000 -0.00000 -0.00000 2.09297 A57 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09377 A58 2.09562 0.00000 0.00000 0.00000 0.00000 2.09562 A59 2.09378 0.00000 0.00000 -0.00000 -0.00000 2.09378 A60 2.09023 0.00000 0.00000 -0.00000 -0.00000 2.09023 A61 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A62 2.09994 -0.00000 0.00000 -0.00000 -0.00000 2.09994 A63 2.10844 -0.00000 0.00000 0.00000 0.00000 2.10844 A64 2.08255 -0.00000 0.00000 0.00000 0.00000 2.08255 A65 2.09216 0.00000 0.00000 -0.00000 -0.00000 2.09216 A66 2.09985 0.00000 0.00000 0.00000 0.00000 2.09985 A67 2.14042 -0.00000 0.00000 -0.00000 -0.00000 2.14042 A68 2.04281 0.00000 0.00000 0.00000 0.00000 2.04281 A69 2.09460 -0.00000 0.00000 -0.00000 -0.00000 2.09460 A70 2.08652 0.00000 0.00000 0.00000 0.00000 2.08652 A71 2.10207 -0.00000 0.00000 -0.00000 -0.00000 2.10207 A72 2.07032 -0.00000 0.00000 -0.00000 -0.00000 2.07032 A73 2.07625 0.00000 0.00000 0.00000 0.00000 2.07626 A74 2.13661 -0.00000 0.00000 -0.00000 -0.00000 2.13661 A75 2.06268 -0.00000 0.00000 0.00000 0.00000 2.06268 A76 2.10028 0.00000 0.00000 0.00000 0.00000 2.10028 A77 2.12022 -0.00000 0.00000 -0.00000 -0.00000 2.12022 A78 2.08244 -0.00000 0.00000 -0.00000 -0.00000 2.08244 A79 2.11981 -0.00000 0.00000 -0.00000 -0.00000 2.11981 A80 2.08094 0.00000 0.00000 0.00000 0.00000 2.08094 A81 2.08299 -0.00000 0.00000 -0.00000 -0.00000 2.08299 A82 2.05295 0.00000 0.00000 0.00000 0.00000 2.05295 A83 2.14724 -0.00000 0.00000 -0.00000 -0.00000 2.14724 A84 3.14101 0.00000 0.00000 -0.00000 -0.00000 3.14101 A85 3.14243 0.00000 0.00000 0.00000 0.00000 3.14243 D1 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D2 3.11764 -0.00000 0.00000 -0.00001 -0.00001 3.11764 D3 0.00680 0.00000 0.00000 0.00000 0.00000 0.00680 D4 -3.11240 0.00000 0.00000 -0.00000 -0.00000 -3.11241 D5 1.26821 0.00000 0.00000 0.00000 0.00000 1.26821 D6 -0.83759 -0.00000 0.00000 0.00000 0.00000 -0.83759 D7 -2.93621 0.00000 0.00000 0.00000 0.00000 -2.93621 D8 0.00279 0.00000 0.00000 0.00000 0.00000 0.00279 D9 3.11014 0.00000 0.00000 0.00000 0.00000 3.11014 D10 -0.00386 -0.00000 0.00000 -0.00000 -0.00000 -0.00386 D11 -3.13549 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0.00000 0.00106 D121 3.13842 0.00000 0.00000 0.00000 0.00000 3.13842 D122 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D123 -0.00389 0.00000 0.00000 0.00000 0.00000 -0.00389 D124 3.14058 -0.00000 0.00000 -0.00000 -0.00000 3.14058 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 0.000022 0.000004 NO Predicted change in Energy=-9.812670D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963930 7.975234 6.692538 2 9 0 -2.001262 10.812197 2.800646 3 9 0 2.380786 9.369807 -0.041612 4 8 0 1.081694 8.427958 4.472778 5 7 0 1.113063 11.199951 5.092890 6 7 0 2.115471 10.928005 5.952835 7 7 0 2.702500 12.609286 4.559577 8 7 0 -0.488441 7.381190 6.490048 9 7 0 3.763522 4.213867 11.973991 10 6 0 3.041953 11.797871 5.593185 11 6 0 1.480437 12.199209 4.271078 12 6 0 -0.110829 10.433501 5.113687 13 6 0 -0.055748 9.193711 4.181044 14 6 0 -1.351872 8.340595 4.376922 15 6 0 -1.362352 7.116078 3.454840 16 6 0 -1.474214 7.892842 5.806631 17 6 0 -2.183561 7.277736 8.049043 18 6 0 -0.863940 7.032998 7.768804 19 6 0 2.979741 4.694534 11.262892 20 6 0 0.123598 6.439556 8.679948 21 6 0 -0.114775 6.363647 10.059694 22 6 0 0.815692 5.790159 10.909669 23 6 0 2.015254 5.284745 10.389202 24 6 0 2.268880 5.362439 9.013683 25 6 0 1.328766 5.935269 8.172202 26 6 0 0.065413 9.648017 2.731832 27 6 0 1.181925 9.294127 1.974003 28 6 0 1.294463 9.726220 0.661786 29 6 0 0.328215 10.510799 0.052514 30 6 0 -0.790364 10.871020 0.796337 31 6 0 -0.900857 10.438657 2.107409 32 1 0 3.995473 11.851800 6.101327 33 1 0 0.834206 12.593221 3.499012 34 1 0 0.907116 7.988422 5.327388 35 1 0 -2.211778 8.973384 4.140055 36 1 0 -2.733604 7.070140 8.955698 37 1 0 -1.028480 6.771448 10.479520 38 1 0 0.624277 5.738267 11.976020 39 1 0 3.197562 4.971631 8.611800 40 1 0 1.519910 5.989503 7.106330 41 1 0 1.956950 8.682328 2.418509 42 1 0 0.450732 10.829924 -0.976326 43 1 0 -1.578966 11.482783 0.372260 44 1 0 -0.940221 11.085501 4.834442 45 1 0 -0.254946 10.108842 6.145721 46 1 0 -0.479323 6.499206 3.636942 47 1 0 -2.254903 6.511471 3.634827 48 1 0 -1.362593 7.423915 2.406345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911406 0.000000 3 F 8.709742 5.418604 0.000000 4 O 4.636741 4.240900 4.791079 0.000000 5 N 5.438708 3.886354 5.596397 2.840681 0.000000 6 N 5.921684 5.186251 6.199336 3.083749 1.348438 7 N 7.624460 5.333736 5.636369 4.485315 2.190196 8 N 2.553808 5.260430 7.406055 2.762323 4.370331 9 N 9.343459 12.685461 13.148018 9.012156 10.157748 10 C 7.203594 5.848405 6.171189 4.056383 2.080486 11 C 6.592255 4.025940 5.235975 3.797632 1.344936 12 C 4.083630 3.011196 5.823804 2.419728 1.444226 13 C 4.031106 2.882710 4.878374 1.401878 2.494509 14 C 2.845047 3.002527 5.874986 2.437019 3.842451 15 C 3.712935 3.807555 5.596031 2.954756 5.048654 16 C 1.735187 4.223311 7.158519 2.932265 4.259154 17 C 1.713355 6.330190 9.522012 4.977406 5.915263 18 C 2.540889 6.344953 8.774481 4.073720 5.332218 19 C 8.184031 11.569174 12.247805 7.977887 9.158267 20 C 3.980067 7.628972 9.473483 4.750997 6.042134 21 C 4.696024 8.720218 10.830568 6.075076 7.040352 22 C 6.069949 9.945468 11.627293 6.961487 7.949163 23 C 6.759906 10.211332 11.208176 6.764273 7.990903 24 C 6.292592 9.302462 9.903024 5.605946 7.126365 25 C 4.977761 7.982927 8.964906 4.467693 6.102914 26 C 5.259497 2.373014 3.623582 2.356324 3.013414 27 C 6.418112 3.622230 2.346423 2.646539 3.655730 28 C 7.587479 4.076257 1.342347 4.031676 4.673272 29 C 7.833086 3.615181 2.350270 4.944157 5.147456 30 C 6.919187 2.342432 3.607214 4.794723 4.710795 31 C 5.598940 1.353145 4.065700 3.683530 3.680834 32 H 7.988152 6.923590 6.819326 4.781734 3.122521 33 H 6.778661 3.420473 5.031731 4.284727 2.135278 34 H 4.104730 4.776692 5.736383 0.976743 3.226658 35 H 2.842042 2.284637 6.223756 3.354870 4.113400 36 H 2.448293 7.240440 10.601747 6.041253 6.839113 37 H 4.419989 8.731498 11.360845 6.578588 7.294768 38 H 6.767159 10.808594 12.676627 7.983878 8.800362 39 H 7.118229 9.742150 9.741284 5.792633 7.451163 40 H 4.921298 7.361789 7.953655 3.615756 5.600735 41 H 6.556094 4.511077 2.589297 2.247398 3.768671 42 H 8.866828 4.503122 2.594368 5.988346 6.116452 43 H 7.359819 2.554423 4.507282 5.764140 5.441632 44 H 4.149901 2.310157 6.143988 3.358791 2.072647 45 H 3.491402 3.838470 6.765822 2.722264 2.042161 46 H 4.205781 4.649471 5.472873 2.618297 5.172280 47 H 3.463368 4.388215 6.570837 3.938014 5.954073 48 H 4.608653 3.470421 4.877692 3.354516 5.254030 6 7 8 9 10 6 N 0.000000 7 N 2.261078 0.000000 8 N 4.432703 6.421978 0.000000 9 N 9.167880 11.250882 7.627893 0.000000 10 C 1.320751 1.357191 5.724955 9.937427 0.000000 11 C 2.201712 1.320922 5.658057 11.327533 2.085035 12 C 2.430045 3.599430 3.369505 10.037839 3.468639 13 C 3.295635 4.406514 2.967146 10.005783 4.286204 14 C 4.604418 5.890077 2.476141 10.045526 5.721691 15 C 5.732890 6.922341 3.169620 10.357284 6.774187 16 C 4.703130 6.422221 1.304069 8.888479 5.974159 17 C 6.016663 8.029657 2.305341 7.756307 7.332725 18 C 5.229313 7.356196 1.377481 6.858899 6.534013 19 C 8.234065 10.375673 6.482781 1.162331 9.088831 20 C 5.617017 7.854538 2.461083 5.390125 6.837868 21 C 6.532507 8.786144 3.730602 4.829831 7.710085 22 C 7.256520 9.507061 4.874955 3.508159 8.325493 23 C 7.178982 9.386465 5.085958 2.591288 8.153324 24 C 6.353570 8.517269 4.248165 3.509501 7.328863 25 C 5.520136 7.712373 2.867502 4.831652 6.629965 26 C 4.026906 4.366233 4.423736 11.341229 4.654998 27 C 4.401383 4.470752 5.181131 11.509711 4.777753 28 C 5.487581 5.048506 6.530433 12.823738 5.627092 29 C 6.179170 5.509491 7.204390 13.913098 6.302378 30 C 5.919172 5.420668 6.684939 13.783885 6.209304 31 C 4.911721 4.869183 5.359638 12.563991 5.435426 32 H 2.099964 2.150013 6.343732 9.637426 1.081812 33 H 3.230454 2.148390 6.153126 12.272723 3.145201 34 H 3.239206 5.016504 1.915226 8.159881 4.374938 35 H 5.082500 6.127472 3.320759 10.942018 6.139300 36 H 6.885771 8.919599 3.349169 7.712395 8.186268 37 H 6.903063 9.112974 4.071771 5.633644 8.106147 38 H 8.089239 10.321508 5.833800 3.489793 9.127132 39 H 6.612065 8.660217 4.888192 3.492684 7.465507 40 H 5.106275 7.190688 2.519935 5.646309 6.192202 41 H 4.190424 4.534425 4.924462 10.702246 4.578472 42 H 7.127009 6.235608 8.277835 14.915009 7.128102 43 H 6.715613 6.093733 7.445779 14.696239 6.979271 44 H 3.257739 3.958142 4.082530 10.968942 4.115929 45 H 2.515375 4.185040 2.759197 9.212358 3.745352 46 H 5.631215 6.950420 2.986334 9.629688 6.655984 47 H 6.631675 7.912923 3.468298 10.537650 7.735494 48 H 6.078912 6.931771 4.176433 11.319068 6.977640 11 12 13 14 15 11 C 0.000000 12 C 2.521872 0.000000 13 C 3.376534 1.552397 0.000000 14 C 4.787700 2.542295 1.564006 0.000000 15 C 5.880979 3.914509 2.559521 1.532902 0.000000 16 C 5.443590 2.965458 2.519293 1.503169 2.479273 17 C 7.205469 4.782404 4.812480 3.912269 4.669820 18 C 6.664827 4.379526 4.265428 3.667799 4.343455 19 C 10.365979 8.961032 8.922408 8.914775 9.256528 20 C 7.379210 5.359550 5.278037 4.930212 5.474256 21 C 8.372965 6.405210 6.524667 6.142689 6.763630 22 C 9.251415 7.484148 7.590650 7.340288 7.878858 23 C 9.248096 7.672091 7.623011 7.538121 7.927633 24 C 8.357952 6.825588 6.590671 6.593846 6.867447 25 C 7.380969 5.626814 5.335135 5.232166 5.557871 26 C 3.298507 2.514215 1.523577 2.534634 2.995325 27 C 3.715530 3.581480 2.532380 3.619858 3.661983 28 C 4.379184 4.721707 3.806811 4.767104 4.655391 29 C 4.687710 5.080768 4.350507 5.121815 5.094897 30 C 4.358262 4.392345 3.848281 4.420286 4.636205 31 C 3.667638 3.108356 2.562042 3.123455 3.614980 32 H 3.129842 4.455190 5.212035 6.625422 7.624778 33 H 1.081178 2.857386 3.579644 4.861531 5.901348 34 H 4.378951 2.657121 1.921961 2.475972 3.068860 35 H 4.904647 2.737497 2.167646 1.093602 2.154212 36 H 8.124724 5.740400 5.871779 4.948578 5.669380 37 H 8.619745 6.560860 6.817945 6.309399 7.041049 38 H 10.091724 8.347288 8.553606 8.271854 8.857514 39 H 8.603967 7.281090 6.931204 7.069756 7.210111 40 H 6.826467 5.136055 4.615945 4.606998 4.786437 41 H 4.003439 3.821819 2.723783 3.860112 3.813776 42 H 5.520008 6.128684 5.434352 6.172796 6.059304 43 H 5.007393 5.073218 4.697539 5.095315 5.349517 44 H 2.723473 1.091316 2.188170 2.813056 4.223484 45 H 3.300829 1.091452 2.176489 2.731043 4.174186 46 H 6.060761 4.218441 2.781335 2.167862 1.092443 47 H 6.834320 4.708121 3.511275 2.170683 1.092973 48 H 5.862036 4.237242 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735482 6.607681 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719646 3.026244 2.501491 3.716134 1.402242 22 C 5.975445 4.403587 3.772379 2.451178 2.423296 23 C 6.322857 5.203691 4.267626 1.428957 2.798839 24 C 5.540657 4.941976 3.762320 2.451604 2.423591 25 C 4.157489 3.762157 2.485095 3.717191 1.401621 26 C 3.860761 6.240901 5.750922 10.286364 6.758527 27 C 4.869056 7.231766 6.548128 10.520069 7.364668 28 C 6.123420 8.524276 7.900750 11.855019 8.744370 29 C 6.573607 8.983663 8.547366 12.904732 9.541987 30 C 5.868580 8.213064 7.959341 12.724442 9.089803 31 C 4.527047 6.851260 6.606911 11.483765 7.761481 32 H 6.758525 7.930707 7.043807 8.882562 7.136742 33 H 5.722540 7.619979 7.213245 11.281419 8.075559 34 H 2.430955 4.179087 3.163856 7.097583 3.775255 35 H 2.118737 4.261010 4.330079 9.797716 5.699552 36 H 3.489918 1.080586 2.214891 6.603708 2.938924 37 H 4.826189 2.738204 2.728272 4.581821 2.162382 38 H 6.863470 5.067057 4.646696 2.673227 3.406842 39 H 6.182875 5.881437 4.632027 2.674419 3.407154 40 H 3.778452 4.032859 2.685236 4.591847 2.151397 41 H 4.886260 7.128788 6.269239 9.755599 6.899045 42 H 7.638087 10.050613 9.624049 13.922549 10.612539 43 H 6.513910 8.773878 8.661449 13.618663 9.866638 44 H 3.379847 5.136013 5.003906 9.876008 6.124086 45 H 2.551912 3.918845 3.530735 8.121784 4.475407 46 H 2.763979 4.793450 4.183915 8.566042 5.079270 47 H 2.689683 4.480799 4.392782 9.428156 5.578144 48 H 3.434282 5.703980 5.399762 10.234442 6.521949 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426822 1.400862 0.000000 25 C 2.414528 2.788911 2.410298 1.385655 0.000000 26 C 8.032254 9.073202 9.026369 7.917265 6.706577 27 C 8.697560 9.605105 9.358694 8.136138 7.051323 28 C 10.080353 10.988216 10.717689 9.473450 8.413015 29 C 10.841530 11.849046 11.704908 10.515434 9.373682 30 C 10.323885 11.431275 11.449935 10.355105 9.124458 31 C 8.970087 10.101230 10.181091 9.138481 7.876131 32 H 7.917235 8.365085 8.089088 7.319477 6.812135 33 H 9.096741 10.059813 10.113526 9.206199 8.149332 34 H 5.106748 6.000215 5.844639 4.726411 3.533581 35 H 6.800755 8.070078 8.397958 7.541052 6.166344 36 H 2.928516 4.248983 5.272022 5.286251 4.290064 37 H 1.085087 2.132821 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158354 3.409018 3.873519 39 H 3.873716 3.409324 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394009 2.142933 1.084233 41 H 8.249608 9.042505 8.664809 7.390215 6.406709 42 H 11.918942 12.915468 12.742526 11.532534 10.412692 43 H 11.054220 12.213817 12.315567 11.266708 10.003444 44 H 7.090876 8.248167 8.557976 7.779320 6.543227 45 H 5.418977 6.518626 6.814166 6.092885 4.902396 46 H 6.434517 7.421075 7.300057 6.144444 4.914854 47 H 6.773545 7.929197 8.084595 7.121585 5.810547 48 H 7.826555 8.928639 8.928152 7.816277 6.534874 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395956 2.380279 2.723385 2.395500 1.384939 32 H 5.626324 5.611822 6.434450 7.199667 7.211732 33 H 3.139081 3.651106 4.059727 4.058430 3.593000 34 H 3.193685 3.609096 4.993778 5.875526 5.632160 35 H 2.761127 4.038796 4.995883 5.052050 4.099011 36 H 7.294960 8.307921 9.595262 10.023949 9.208585 37 H 8.336541 9.142955 10.512595 11.160011 10.517948 38 H 10.052536 10.629932 12.015191 12.846584 12.382716 39 H 8.139592 8.173562 9.456776 10.591360 10.572975 40 H 5.885279 6.113555 7.452920 8.462776 8.305575 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411440 3.870182 3.380227 2.164331 1.084429 44 H 2.738362 3.986807 4.924684 4.980567 4.046572 45 H 3.459715 4.486825 5.711446 6.134234 5.429871 46 H 3.321291 3.651944 4.734078 5.439957 5.222887 47 H 4.004645 4.723695 5.636628 5.958195 5.404402 48 H 2.663038 3.187347 3.924798 4.234171 3.847350 31 32 33 34 35 31 C 0.000000 32 H 6.474751 0.000000 33 H 3.096635 4.161173 0.000000 34 H 4.431781 5.006258 4.955042 0.000000 35 H 2.827930 7.117712 4.774115 3.479570 0.000000 36 H 7.848881 8.734539 8.544537 5.221371 5.204330 37 H 9.140950 8.379657 9.278477 5.636668 6.814509 38 H 11.036720 9.124267 10.903858 7.024778 8.939325 39 H 9.433584 7.367214 9.477061 5.013435 8.079077 40 H 7.116481 6.442434 7.555926 2.745146 5.623862 41 H 3.368759 5.269181 4.209883 3.169421 4.519594 42 H 3.389588 7.981391 4.825445 6.929591 6.059130 43 H 2.135596 8.002046 4.102809 6.553201 4.570975 44 H 2.802974 5.152988 2.684247 3.639717 2.561263 45 H 4.102919 4.594119 3.789916 2.552693 3.023434 46 H 4.246933 7.399139 6.235495 2.645295 3.062039 47 H 4.425973 8.583119 6.822662 3.878725 2.513589 48 H 3.064512 7.871970 5.722024 3.742023 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306231 0.000000 38 H 4.708673 2.457352 0.000000 39 H 6.300852 4.958543 4.304358 0.000000 40 H 4.762386 4.299319 4.957738 2.473261 0.000000 41 H 8.205808 8.805916 10.089079 7.325656 5.423833 42 H 11.086978 12.243191 13.918274 11.567058 9.481674 43 H 9.720082 11.164964 13.133963 11.536911 9.226421 44 H 6.026947 7.105333 9.057742 8.292712 6.097779 45 H 4.824254 5.524344 7.339438 6.662754 4.587139 46 H 5.804903 6.869975 8.446134 6.371984 4.036506 47 H 5.371493 6.958558 8.857936 7.541269 5.154900 48 H 6.700660 8.106386 9.918051 8.081855 5.697035 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953017 2.522812 0.000000 44 H 4.472758 5.980393 4.525140 0.000000 45 H 4.562843 7.193157 6.080591 1.772827 0.000000 46 H 3.490850 6.395496 6.058333 4.762408 4.401567 47 H 4.892009 6.872571 5.984578 4.908076 4.821359 48 H 3.550087 5.131424 4.545187 4.413758 4.734833 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305668 0.0724292 0.0656209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9870307879 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" 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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 412. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 1101 308. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3487. Iteration 1 A^-1*A deviation from orthogonality is 1.56D-15 for 2581 2508. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 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 -0.000000027 0.000000037 -0.000000037 2 9 0.000000199 0.000000699 0.000000397 3 9 0.000000089 0.000000869 0.000000183 4 8 0.000000022 0.000000128 -0.000000187 5 7 0.000000154 0.000000033 0.000000408 6 7 0.000000297 -0.000000283 0.000000695 7 7 0.000000144 -0.000000070 0.000000762 8 7 -0.000000082 -0.000000082 -0.000000295 9 7 -0.000000389 -0.000001527 -0.000000748 10 6 0.000000302 -0.000000321 0.000000492 11 6 0.000000401 0.000000261 0.000000707 12 6 0.000000280 0.000000046 0.000000287 13 6 0.000000156 0.000000327 0.000000195 14 6 0.000000040 0.000000248 -0.000000029 15 6 -0.000000154 0.000000501 -0.000000245 16 6 -0.000000168 0.000000071 -0.000000214 17 6 -0.000000120 -0.000000180 -0.000000387 18 6 -0.000000221 -0.000000449 -0.000000007 19 6 -0.000000560 -0.000001195 -0.000000875 20 6 -0.000000192 -0.000000537 -0.000000426 21 6 -0.000000225 -0.000000822 -0.000000442 22 6 -0.000000100 -0.000001096 -0.000000574 23 6 -0.000000278 -0.000001096 -0.000000467 24 6 -0.000000399 -0.000000821 -0.000000509 25 6 -0.000000160 -0.000000631 -0.000000431 26 6 0.000000161 0.000000531 0.000000182 27 6 0.000000148 0.000000545 0.000000128 28 6 0.000000109 0.000000825 0.000000186 29 6 0.000000249 0.000001010 0.000000383 30 6 0.000000253 0.000000949 0.000000449 31 6 0.000000104 0.000000784 0.000000243 32 1 0.000000282 -0.000000442 0.000000660 33 1 0.000000384 0.000000321 0.000000819 34 1 -0.000000094 -0.000000056 0.000000052 35 1 0.000000069 0.000000504 0.000000066 36 1 -0.000000122 -0.000000402 -0.000000279 37 1 -0.000000190 -0.000000786 -0.000000328 38 1 -0.000000293 -0.000001210 -0.000000533 39 1 -0.000000357 -0.000000846 -0.000000639 40 1 -0.000000245 -0.000000440 -0.000000477 41 1 0.000000020 0.000000440 0.000000066 42 1 0.000000254 0.000001182 0.000000445 43 1 0.000000287 0.000001108 0.000000543 44 1 0.000000226 0.000000217 0.000000453 45 1 0.000000099 -0.000000043 0.000000346 46 1 -0.000000140 0.000000425 -0.000000385 47 1 -0.000000150 0.000000556 -0.000000406 48 1 -0.000000066 0.000000716 -0.000000228 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001527 RMS 0.000000482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000238 RMS 0.000000053 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= 1.55D-11 DEPred=-9.81D-12 R=-1.58D+00 Trust test=-1.58D+00 RLast= 6.96D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 ITU= 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00204 0.00296 0.00326 0.00408 0.00733 Eigenvalues --- 0.00915 0.00960 0.01289 0.01406 0.01641 Eigenvalues --- 0.01804 0.01905 0.02042 0.02076 0.02078 Eigenvalues --- 0.02139 0.02150 0.02170 0.02185 0.02193 Eigenvalues --- 0.02200 0.02210 0.02220 0.02234 0.02238 Eigenvalues --- 0.02247 0.02262 0.02271 0.02296 0.02407 Eigenvalues --- 0.02442 0.02499 0.03190 0.04540 0.04750 Eigenvalues --- 0.04889 0.05009 0.05423 0.05547 0.05600 Eigenvalues --- 0.05684 0.05909 0.06351 0.06720 0.07244 Eigenvalues --- 0.07411 0.08504 0.08628 0.09778 0.12661 Eigenvalues --- 0.14998 0.15340 0.15792 0.15884 0.15954 Eigenvalues --- 0.15977 0.16001 0.16001 0.16007 0.16008 Eigenvalues --- 0.16023 0.16048 0.16139 0.16818 0.18173 Eigenvalues --- 0.19027 0.19385 0.20582 0.21754 0.22115 Eigenvalues --- 0.22276 0.22906 0.23093 0.23440 0.23843 Eigenvalues --- 0.24235 0.24524 0.24763 0.24927 0.24995 Eigenvalues --- 0.25054 0.25250 0.25741 0.26016 0.26621 Eigenvalues --- 0.27432 0.28063 0.29507 0.29870 0.30653 Eigenvalues --- 0.32400 0.33464 0.34456 0.34501 0.34559 Eigenvalues --- 0.34659 0.34694 0.34813 0.34928 0.35340 Eigenvalues --- 0.35419 0.35456 0.35471 0.35495 0.35506 Eigenvalues --- 0.35662 0.35874 0.35979 0.36552 0.36905 Eigenvalues --- 0.39724 0.40680 0.41190 0.41878 0.42428 Eigenvalues --- 0.42949 0.43987 0.45499 0.45871 0.46729 Eigenvalues --- 0.46917 0.47008 0.47429 0.47678 0.47723 Eigenvalues --- 0.48093 0.48346 0.49256 0.51339 0.52130 Eigenvalues --- 0.52647 0.54057 0.54350 0.56534 0.59519 Eigenvalues --- 0.62992 0.68160 1.26504 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-5.27130831D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.03934208D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003122 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 0.00000 0.00000 0.00000 0.00000 3.27903 R2 3.23777 -0.00000 0.00000 0.00000 0.00000 3.23777 R3 2.55707 0.00000 0.00000 0.00000 0.00000 2.55707 R4 2.53667 -0.00000 0.00000 -0.00000 -0.00000 2.53667 R5 2.64916 -0.00000 0.00000 -0.00000 -0.00000 2.64916 R6 1.84578 0.00000 0.00000 0.00000 0.00000 1.84578 R7 2.54818 0.00000 0.00000 0.00000 0.00000 2.54818 R8 2.54156 -0.00000 0.00000 0.00000 0.00000 2.54156 R9 2.72919 -0.00000 0.00000 -0.00000 -0.00000 2.72919 R10 2.49586 0.00000 0.00000 -0.00000 -0.00000 2.49586 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49618 -0.00000 0.00000 -0.00000 -0.00000 2.49618 R13 2.46433 0.00000 0.00000 -0.00000 -0.00000 2.46433 R14 2.60306 0.00000 0.00000 0.00000 0.00000 2.60306 R15 2.19649 0.00000 0.00000 0.00000 0.00000 2.19649 R16 2.04433 0.00000 0.00000 0.00000 0.00000 2.04433 R17 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R18 2.93360 0.00000 0.00000 -0.00000 -0.00000 2.93360 R19 2.06229 -0.00000 0.00000 0.00000 0.00000 2.06229 R20 2.06255 0.00000 0.00000 0.00000 0.00000 2.06255 R21 2.95554 0.00000 0.00000 0.00000 0.00000 2.95554 R22 2.87914 0.00000 0.00000 0.00000 0.00000 2.87914 R23 2.89676 0.00000 0.00000 -0.00000 -0.00000 2.89676 R24 2.84058 0.00000 0.00000 -0.00000 -0.00000 2.84058 R25 2.06661 0.00000 0.00000 -0.00000 -0.00000 2.06661 R26 2.06442 0.00000 0.00000 -0.00000 -0.00000 2.06442 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59095 -0.00000 0.00000 -0.00000 -0.00000 2.59094 R30 2.04201 0.00000 0.00000 0.00000 0.00000 2.04201 R31 2.77577 -0.00000 0.00000 -0.00000 -0.00000 2.77577 R32 2.70034 -0.00000 0.00000 -0.00000 -0.00000 2.70034 R33 2.64985 -0.00000 0.00000 -0.00000 -0.00000 2.64985 R34 2.64868 0.00000 0.00000 0.00000 0.00000 2.64868 R35 2.61651 -0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05052 0.00000 0.00000 0.00000 0.00000 2.05052 R37 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64725 -0.00000 0.00000 0.00000 0.00000 2.64725 R40 2.61851 -0.00000 0.00000 -0.00000 -0.00000 2.61851 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 2.63625 0.00000 0.00000 0.00000 0.00000 2.63625 R44 2.63798 0.00000 0.00000 0.00000 0.00000 2.63798 R45 2.61936 0.00000 0.00000 0.00000 0.00000 2.61936 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61876 -0.00000 0.00000 -0.00000 -0.00000 2.61876 R48 2.62818 -0.00000 0.00000 -0.00000 -0.00000 2.62818 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61715 -0.00000 0.00000 -0.00000 -0.00000 2.61715 R51 2.04927 -0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56465 0.00000 0.00000 -0.00000 -0.00000 1.56465 A2 1.85758 -0.00000 0.00000 0.00000 0.00000 1.85758 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.11036 0.00000 0.00000 0.00000 0.00000 2.11036 A5 2.25826 -0.00000 0.00000 -0.00000 -0.00000 2.25826 A6 1.78747 -0.00000 0.00000 -0.00000 -0.00000 1.78747 A7 1.78454 0.00000 0.00000 0.00000 0.00000 1.78454 A8 1.96018 0.00000 0.00000 -0.00000 -0.00000 1.96018 A9 2.01053 0.00000 0.00000 0.00000 0.00000 2.01053 A10 2.12142 -0.00000 0.00000 -0.00000 -0.00000 2.12142 A11 2.15121 -0.00000 0.00000 -0.00000 -0.00000 2.15121 A12 1.92827 -0.00000 0.00000 0.00000 0.00000 1.92827 A13 2.14580 -0.00000 0.00000 -0.00000 -0.00000 2.14580 A14 2.20906 0.00000 0.00000 0.00000 0.00000 2.20906 A15 1.96613 0.00000 0.00000 0.00000 0.00000 1.96613 A16 1.90001 -0.00000 0.00000 -0.00000 -0.00000 1.90001 A17 1.85811 -0.00000 0.00000 0.00000 0.00000 1.85811 A18 1.92877 -0.00000 0.00000 -0.00000 -0.00000 1.92877 A19 1.91261 -0.00000 0.00000 0.00000 0.00000 1.91261 A20 1.89580 0.00000 0.00000 -0.00000 -0.00000 1.89580 A21 1.91772 0.00000 0.00000 0.00000 0.00000 1.91772 A22 1.92664 0.00000 0.00000 -0.00000 -0.00000 1.92664 A23 1.87161 -0.00000 0.00000 0.00000 0.00000 1.87161 A24 1.90814 -0.00000 0.00000 -0.00000 -0.00000 1.90814 A25 1.91361 0.00000 0.00000 -0.00000 -0.00000 1.91361 A26 1.92589 0.00000 0.00000 0.00000 0.00000 1.92589 A27 1.94557 0.00000 0.00000 -0.00000 -0.00000 1.94557 A28 1.92735 -0.00000 0.00000 -0.00000 -0.00000 1.92735 A29 1.88481 -0.00000 0.00000 -0.00000 -0.00000 1.88481 A30 1.91094 0.00000 0.00000 0.00000 0.00000 1.91094 A31 1.90346 0.00000 0.00000 0.00000 0.00000 1.90346 A32 1.89059 -0.00000 0.00000 0.00000 0.00000 1.89059 A33 1.92333 -0.00000 0.00000 -0.00000 -0.00000 1.92333 A34 1.92668 0.00000 0.00000 0.00000 0.00000 1.92668 A35 1.93064 -0.00000 0.00000 -0.00000 -0.00000 1.93064 A36 1.89681 0.00000 0.00000 0.00000 0.00000 1.89681 A37 1.89567 0.00000 0.00000 -0.00000 -0.00000 1.89567 A38 1.88984 -0.00000 0.00000 0.00000 0.00000 1.88984 A39 1.98237 -0.00000 0.00000 -0.00000 -0.00000 1.98237 A40 2.14282 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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=-1.956507D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963924 7.975242 6.692538 2 9 0 -2.001262 10.812187 2.800645 3 9 0 2.380802 9.369827 -0.041604 4 8 0 1.081699 8.427953 4.472778 5 7 0 1.113052 11.199955 5.092890 6 7 0 2.115478 10.928004 5.952814 7 7 0 2.702463 12.609320 4.559581 8 7 0 -0.488440 7.381178 6.490044 9 7 0 3.763512 4.213850 11.973991 10 6 0 3.041943 11.797888 5.593167 11 6 0 1.480400 12.199235 4.271094 12 6 0 -0.110832 10.433493 5.113690 13 6 0 -0.055744 9.193706 4.181044 14 6 0 -1.351867 8.340585 4.376918 15 6 0 -1.362339 7.116067 3.454837 16 6 0 -1.474211 7.892834 5.806626 17 6 0 -2.183556 7.277747 8.049045 18 6 0 -0.863938 7.032997 7.768803 19 6 0 2.979733 4.694520 11.262891 20 6 0 0.123598 6.439553 8.679948 21 6 0 -0.114753 6.363693 10.059700 22 6 0 0.815711 5.790201 10.909675 23 6 0 2.015248 5.284735 10.389202 24 6 0 2.268853 5.362381 9.013676 25 6 0 1.328742 5.935216 8.172195 26 6 0 0.065419 9.648016 2.731834 27 6 0 1.181934 9.294134 1.974007 28 6 0 1.294475 9.726231 0.661792 29 6 0 0.328225 10.510808 0.052519 30 6 0 -0.790358 10.871021 0.796340 31 6 0 -0.900853 10.438654 2.107410 32 1 0 3.995470 11.851818 6.101294 33 1 0 0.834152 12.593255 3.499046 34 1 0 0.907121 7.988416 5.327387 35 1 0 -2.211774 8.973372 4.140048 36 1 0 -2.733597 7.070157 8.955702 37 1 0 -1.028438 6.771536 10.479529 38 1 0 0.624314 5.738348 11.976031 39 1 0 3.197516 4.971533 8.611789 40 1 0 1.519869 5.989413 7.106317 41 1 0 1.956962 8.682338 2.418514 42 1 0 0.450744 10.829937 -0.976320 43 1 0 -1.578961 11.482782 0.372263 44 1 0 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6.330182 9.522014 4.977404 5.915251 18 C 2.540889 6.344949 8.774484 4.073719 5.332217 19 C 8.184029 11.569173 12.247809 7.977889 9.158280 20 C 3.980067 7.628968 9.473486 4.750997 6.042138 21 C 4.696025 8.720200 10.830557 6.075061 7.040322 22 C 6.069950 9.945454 11.627284 6.961475 7.949141 23 C 6.759905 10.211331 11.208180 6.764275 7.990914 24 C 6.292590 9.302474 9.903042 5.605964 7.126409 25 C 4.977758 7.982940 8.964924 4.467713 6.102960 26 C 5.259493 2.373014 3.623582 2.356324 3.013409 27 C 6.418111 3.622230 2.346423 2.646539 3.655726 28 C 7.587478 4.076257 1.342347 4.031676 4.673265 29 C 7.833083 3.615181 2.350270 4.944157 5.147448 30 C 6.919182 2.342432 3.607214 4.794723 4.710786 31 C 5.598934 1.353145 4.065700 3.683530 3.680827 32 H 7.988152 6.923576 6.819283 4.781734 3.122521 33 H 6.778630 3.420459 5.031781 4.284761 2.135278 34 H 4.104729 4.776693 5.736383 0.976743 3.226667 35 H 2.842041 2.284635 6.223756 3.354869 4.113398 36 H 2.448294 7.240431 10.601749 6.041250 6.839098 37 H 4.419991 8.731467 11.360822 6.578561 7.294708 38 H 6.767160 10.808571 12.676610 7.983858 8.800321 39 H 7.118226 9.742173 9.741315 5.792663 7.451234 40 H 4.921294 7.361816 7.953689 3.615799 5.600816 41 H 6.556095 4.511077 2.589298 2.247397 3.768669 42 H 8.866827 4.503122 2.594367 5.988346 6.116443 43 H 7.359812 2.554423 4.507282 5.764140 5.441622 44 H 4.149873 2.310159 6.143991 3.358791 2.072646 45 H 3.491386 3.838475 6.765820 2.722263 2.042162 46 H 4.205792 4.649474 5.472882 2.618294 5.172283 47 H 3.463385 4.388217 6.570844 3.938012 5.954074 48 H 4.608662 3.470426 4.877698 3.354513 5.254031 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432716 6.421995 0.000000 9 N 9.167903 11.250920 7.627892 0.000000 10 C 1.320751 1.357191 5.724973 9.937465 0.000000 11 C 2.201712 1.320921 5.658068 11.327559 2.085035 12 C 2.430046 3.599429 3.369504 10.037839 3.468639 13 C 3.295628 4.406520 2.967147 10.005783 4.286201 14 C 4.604417 5.890081 2.476140 10.045524 5.721692 15 C 5.732884 6.922348 3.169616 10.357278 6.774186 16 C 4.703137 6.422225 1.304069 8.888478 5.974166 17 C 6.016664 8.029646 2.305341 7.756305 7.332725 18 C 5.229322 7.356202 1.377481 6.858898 6.534025 19 C 8.234086 10.375708 6.482780 1.162331 9.088866 20 C 5.617030 7.854553 2.461083 5.390124 6.837888 21 C 6.532486 8.786119 3.730598 4.829831 7.710066 22 C 7.256506 9.507046 4.874952 3.508159 8.325483 23 C 7.179001 9.386495 5.085957 2.591288 8.153356 24 C 6.353626 8.517342 4.248168 3.509500 7.328936 25 C 5.520193 7.712442 2.867506 4.831651 6.630035 26 C 4.026888 4.366232 4.423738 11.341231 4.654983 27 C 4.401357 4.470756 5.181133 11.509713 4.777733 28 C 5.487551 5.048504 6.530435 12.823741 5.627065 29 C 6.179143 5.509479 7.204391 13.913100 6.302350 30 C 5.919152 5.420652 6.684940 13.783887 6.209280 31 C 4.911706 4.869171 5.359638 12.563992 5.435408 32 H 2.099964 2.150013 6.343752 9.637474 1.081812 33 H 3.230455 2.148390 6.153135 12.272745 3.145201 34 H 3.239207 5.016526 1.915228 8.159881 4.374949 35 H 5.082501 6.127467 3.320759 10.942017 6.139298 36 H 6.885771 8.919583 3.349169 7.712391 8.186266 37 H 6.903013 9.112911 4.071763 5.633644 8.106094 38 H 8.089205 10.321468 5.833796 3.489793 9.127098 39 H 6.612148 8.660327 4.888197 3.492683 7.465615 40 H 5.106368 7.190797 2.519943 5.646308 6.192311 41 H 4.190396 4.534438 4.924465 10.702249 4.578455 42 H 7.126981 6.235594 8.277837 14.915012 7.128071 43 H 6.715595 6.093711 7.445779 14.696240 6.979247 44 H 3.257743 3.958136 4.082523 10.968938 4.115929 45 H 2.515384 4.185040 2.759196 9.212354 3.745357 46 H 5.631208 6.950433 2.986329 9.629679 6.655985 47 H 6.631672 7.912929 3.468293 10.537642 7.735495 48 H 6.078902 6.931777 4.176430 11.319061 6.977634 11 12 13 14 15 11 C 0.000000 12 C 2.521871 0.000000 13 C 3.376544 1.552397 0.000000 14 C 4.787704 2.542295 1.564006 0.000000 15 C 5.880989 3.914509 2.559521 1.532902 0.000000 16 C 5.443590 2.965453 2.519293 1.503169 2.479274 17 C 7.205452 4.782387 4.812475 3.912269 4.669827 18 C 6.664826 4.379516 4.265425 3.667798 4.343456 19 C 10.366001 8.961031 8.922407 8.914773 9.256522 20 C 7.379217 5.359543 5.278035 4.930212 5.474255 21 C 8.372934 6.405177 6.524649 6.142684 6.763635 22 C 9.251394 7.484122 7.590636 7.340284 7.878860 23 C 9.248114 7.672089 7.623010 7.538119 7.927629 24 C 8.358009 6.825611 6.590685 6.593848 6.867436 25 C 7.381025 5.626839 5.335152 5.232169 5.557859 26 C 3.298516 2.514215 1.523577 2.534635 2.995328 27 C 3.715548 3.581479 2.532380 3.619860 3.661989 28 C 4.379198 4.721706 3.806811 4.767106 4.655397 29 C 4.687714 5.080768 4.350507 5.121816 5.094903 30 C 4.358257 4.392346 3.848281 4.420287 4.636210 31 C 3.667634 3.108357 2.562043 3.123455 3.614984 32 H 3.129842 4.455190 5.212030 6.625423 7.624775 33 H 1.081178 2.857384 3.579661 4.861537 5.901366 34 H 4.378972 2.657121 1.921961 2.475972 3.068857 35 H 4.904642 2.737497 2.167647 1.093602 2.154212 36 H 8.124701 5.740382 5.871773 4.948579 5.669390 37 H 8.619679 6.560805 6.817914 6.309389 7.041058 38 H 10.091680 8.347248 8.553584 8.271847 8.857520 39 H 8.604057 7.281131 6.931229 7.069762 7.210095 40 H 6.826561 5.136107 4.615980 4.607005 4.786417 41 H 4.003464 3.821817 2.723782 3.860114 3.813781 42 H 5.520010 6.128683 5.434352 6.172798 6.059311 43 H 5.007383 5.073219 4.697539 5.095315 5.349521 44 H 2.723464 1.091316 2.188169 2.813051 4.223480 45 H 3.300826 1.091453 2.176489 2.731045 4.174187 46 H 6.060777 4.218440 2.781335 2.167862 1.092443 47 H 6.834328 4.708120 3.511275 2.170683 1.092973 48 H 5.862047 4.237243 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735481 6.607679 5.696572 0.000000 20 C 3.594579 2.534476 1.468873 4.227794 0.000000 21 C 4.719643 3.026247 2.501490 3.716134 1.402242 22 C 5.975443 4.403589 3.772379 2.451177 2.423296 23 C 6.322856 5.203690 4.267625 1.428957 2.798838 24 C 5.540658 4.941972 3.762319 2.451603 2.423591 25 C 4.157491 3.762153 2.485095 3.717190 1.401621 26 C 3.860761 6.240897 5.750920 10.286365 6.758526 27 C 4.869058 7.231765 6.548129 10.520072 7.364669 28 C 6.123422 8.524276 7.900751 11.855021 8.744371 29 C 6.573608 8.983661 8.547366 12.904734 9.541987 30 C 5.868579 8.213060 7.959339 12.724443 9.089802 31 C 4.527045 6.851254 6.606908 11.483765 7.761479 32 H 6.758535 7.930713 7.043824 8.882607 7.136768 33 H 5.722537 7.619953 7.213238 11.281438 8.075561 34 H 2.430956 4.179086 3.163856 7.097583 3.775255 35 H 2.118737 4.261009 4.330079 9.797715 5.699552 36 H 3.489918 1.080586 2.214890 6.603705 2.938923 37 H 4.826183 2.738212 2.728271 4.581821 2.162382 38 H 6.863467 5.067061 4.646696 2.673227 3.406842 39 H 6.182877 5.881432 4.632026 2.674418 3.407154 40 H 3.778456 4.032852 2.685236 4.591847 2.151397 41 H 4.886263 7.128789 6.269241 9.755601 6.899047 42 H 7.638088 10.050612 9.624049 13.922551 10.612540 43 H 6.513909 8.773872 8.661446 13.618663 9.866635 44 H 3.379835 5.135987 5.003890 9.876002 6.124074 45 H 2.551910 3.918827 3.530724 8.121779 4.475397 46 H 2.763979 4.793459 4.183916 8.566034 5.079268 47 H 2.689684 4.480811 4.392785 9.428149 5.578143 48 H 3.434282 5.703987 5.399763 10.234436 6.521948 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788973 2.426822 1.400862 0.000000 25 C 2.414528 2.788912 2.410298 1.385654 0.000000 26 C 8.032239 9.073189 9.026369 7.917281 6.706594 27 C 8.697546 9.605094 9.358696 8.136155 7.051342 28 C 10.080340 10.988205 10.717691 9.473467 8.413033 29 C 10.841516 11.849034 11.704909 10.515449 9.373698 30 C 10.323870 11.431261 11.449935 10.355120 9.124472 31 C 8.970071 10.101217 10.181090 9.138495 7.876145 32 H 7.917223 8.365081 8.089129 7.319560 6.812213 33 H 9.096705 10.059787 10.113541 9.206251 8.149382 34 H 5.106734 6.000204 5.844639 4.726426 3.533600 35 H 6.800750 8.070074 8.397957 7.541056 6.166349 36 H 2.928523 4.248986 5.272019 5.286243 4.290056 37 H 1.085087 2.132822 3.388622 3.873832 3.402870 38 H 2.146999 1.084637 2.158353 3.409019 3.873519 39 H 3.873717 3.409324 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394010 2.142933 1.084233 41 H 8.249596 9.042495 8.664811 7.390233 6.406729 42 H 11.918928 12.915456 12.742528 11.532550 10.412708 43 H 11.054203 12.213803 12.315567 11.266721 10.003458 44 H 7.090838 8.248135 8.557969 7.779337 6.543245 45 H 5.418940 6.518596 6.814160 6.092905 4.902419 46 H 6.434522 7.421078 7.300051 6.144430 4.914839 47 H 6.773558 7.929206 8.084590 7.121566 5.810528 48 H 7.826558 8.928640 8.928147 7.816267 6.534865 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395957 2.380279 2.723385 2.395500 1.384939 32 H 5.626305 5.611794 6.434414 7.199630 7.211702 33 H 3.139108 3.651150 4.059770 4.058460 3.593013 34 H 3.193686 3.609097 4.993778 5.875526 5.632160 35 H 2.761126 4.038796 4.995882 5.052049 4.099009 36 H 7.294956 8.307920 9.595262 10.023947 9.208580 37 H 8.336513 9.142930 10.512570 11.159984 10.517919 38 H 10.052515 10.629913 12.015172 12.846564 12.382695 39 H 8.139619 8.173592 9.456806 10.591388 10.573001 40 H 5.885313 6.113591 7.452954 8.462807 8.305604 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411440 3.870182 3.380227 2.164331 1.084429 44 H 2.738363 3.986809 4.924687 4.980570 4.046576 45 H 3.459716 4.486823 5.711445 6.134234 5.429873 46 H 3.321295 3.651951 4.734086 5.439964 5.222892 47 H 4.004648 4.723700 5.636635 5.958201 5.404407 48 H 2.663041 3.187352 3.924804 4.234179 3.847357 31 32 33 34 35 31 C 0.000000 32 H 6.474730 0.000000 33 H 3.096644 4.161173 0.000000 34 H 4.431781 5.006267 4.955068 0.000000 35 H 2.827928 7.117711 4.774108 3.479571 0.000000 36 H 7.848874 8.734544 8.544504 5.221370 5.204331 37 H 9.140920 8.379610 9.278406 5.636644 6.814499 38 H 11.036698 9.124239 10.903810 7.024761 8.939319 39 H 9.433610 7.367335 9.477145 5.013461 8.079084 40 H 7.116510 6.442551 7.556014 2.745190 5.623871 41 H 3.368759 5.269154 4.209932 3.169421 4.519594 42 H 3.389588 7.981350 4.825473 6.929591 6.059129 43 H 2.135596 8.002017 4.102809 6.553201 4.570973 44 H 2.802977 5.152989 2.684232 3.639715 2.561257 45 H 4.102922 4.594127 3.789908 2.552691 3.023440 46 H 4.246937 7.399136 6.235521 2.645290 3.062039 47 H 4.425976 8.583119 6.822673 3.878723 2.513590 48 H 3.064517 7.871960 5.722046 3.742019 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306250 0.000000 38 H 4.708681 2.457353 0.000000 39 H 6.300841 4.958543 4.304358 0.000000 40 H 4.762374 4.299319 4.957738 2.473262 0.000000 41 H 8.205808 8.805892 10.089061 7.325688 5.423872 42 H 11.086976 12.243165 13.918254 11.567086 9.481705 43 H 9.720076 11.164934 13.133940 11.536936 9.226448 44 H 6.026919 7.105271 9.057697 8.292747 6.097821 45 H 4.824234 5.524282 7.339393 6.662791 4.587189 46 H 5.804913 6.869986 8.446141 6.371963 4.036479 47 H 5.371508 6.958583 8.857952 7.541240 5.154864 48 H 6.700669 8.106392 9.918055 8.081841 5.697020 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953017 2.522813 0.000000 44 H 4.472759 5.980396 4.525144 0.000000 45 H 4.562840 7.193157 6.080594 1.772827 0.000000 46 H 3.490856 6.395504 6.058339 4.762404 4.401565 47 H 4.892014 6.872577 5.984582 4.908071 4.821360 48 H 3.550090 5.131431 4.545193 4.413757 4.734836 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305669 0.0724290 0.0656209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9868909251 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= 0.000026 0.000008 -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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 724. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3009 2537. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 724. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 1331 708. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 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 -0.000000040 0.000000041 -0.000000147 2 9 0.000000247 0.000000679 0.000000395 3 9 0.000000135 0.000000839 0.000000149 4 8 0.000000033 0.000000173 -0.000000069 5 7 0.000000293 -0.000000072 0.000000614 6 7 0.000000058 -0.000000101 0.000000346 7 7 0.000000583 0.000000000 0.000000803 8 7 -0.000000144 -0.000000111 -0.000000240 9 7 -0.000000474 -0.000001478 -0.000000829 10 6 0.000000271 -0.000000285 0.000000668 11 6 0.000000192 -0.000000033 0.000000729 12 6 0.000000175 0.000000150 0.000000351 13 6 -0.000000004 0.000000348 0.000000008 14 6 -0.000000002 0.000000288 -0.000000095 15 6 -0.000000071 0.000000564 -0.000000265 16 6 -0.000000018 0.000000091 0.000000031 17 6 -0.000000158 -0.000000289 -0.000000181 18 6 -0.000000061 -0.000000255 -0.000000469 19 6 -0.000000247 -0.000001370 -0.000000557 20 6 -0.000000190 -0.000000615 -0.000000413 21 6 -0.000000225 -0.000000807 -0.000000374 22 6 -0.000000339 -0.000001063 -0.000000516 23 6 -0.000000311 -0.000001064 -0.000000634 24 6 -0.000000271 -0.000000804 -0.000000554 25 6 -0.000000318 -0.000000551 -0.000000519 26 6 0.000000116 0.000000504 0.000000207 27 6 0.000000044 0.000000586 0.000000192 28 6 0.000000129 0.000000793 0.000000279 29 6 0.000000242 0.000001005 0.000000337 30 6 0.000000203 0.000000977 0.000000457 31 6 0.000000200 0.000000703 0.000000409 32 1 0.000000288 -0.000000418 0.000000641 33 1 0.000000342 0.000000347 0.000000695 34 1 -0.000000047 -0.000000120 0.000000023 35 1 0.000000039 0.000000457 0.000000060 36 1 -0.000000190 -0.000000393 -0.000000288 37 1 -0.000000209 -0.000000845 -0.000000343 38 1 -0.000000299 -0.000001260 -0.000000513 39 1 -0.000000318 -0.000000809 -0.000000646 40 1 -0.000000217 -0.000000380 -0.000000459 41 1 0.000000032 0.000000427 0.000000026 42 1 0.000000241 0.000001192 0.000000417 43 1 0.000000291 0.000001118 0.000000520 44 1 0.000000228 0.000000243 0.000000490 45 1 0.000000181 -0.000000097 0.000000253 46 1 -0.000000173 0.000000416 -0.000000384 47 1 -0.000000168 0.000000557 -0.000000392 48 1 -0.000000069 0.000000722 -0.000000210 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001478 RMS 0.000000481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000204 RMS 0.000000051 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= -2.27D-12 DEPred=-1.96D-11 R= 1.16D-01 Trust test= 1.16D-01 RLast= 1.00D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 ITU= 0 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00200 0.00318 0.00335 0.00414 0.00715 Eigenvalues --- 0.00911 0.00952 0.01279 0.01419 0.01642 Eigenvalues --- 0.01804 0.01905 0.02041 0.02075 0.02078 Eigenvalues --- 0.02139 0.02148 0.02168 0.02185 0.02193 Eigenvalues --- 0.02200 0.02211 0.02219 0.02234 0.02239 Eigenvalues --- 0.02248 0.02262 0.02271 0.02294 0.02401 Eigenvalues --- 0.02443 0.02499 0.03185 0.04535 0.04752 Eigenvalues --- 0.04861 0.05013 0.05414 0.05540 0.05597 Eigenvalues --- 0.05713 0.05872 0.06320 0.06724 0.07260 Eigenvalues --- 0.07389 0.08509 0.08619 0.09775 0.12674 Eigenvalues --- 0.15017 0.15344 0.15720 0.15882 0.15953 Eigenvalues --- 0.15978 0.16001 0.16001 0.16007 0.16008 Eigenvalues --- 0.16023 0.16049 0.16142 0.16830 0.18039 Eigenvalues --- 0.19032 0.19381 0.20642 0.21651 0.22102 Eigenvalues --- 0.22221 0.22893 0.23101 0.23442 0.23849 Eigenvalues --- 0.24249 0.24509 0.24765 0.24925 0.24996 Eigenvalues --- 0.25055 0.25264 0.25742 0.26021 0.26641 Eigenvalues --- 0.27455 0.28091 0.29509 0.29889 0.30672 Eigenvalues --- 0.32378 0.33457 0.34457 0.34497 0.34559 Eigenvalues --- 0.34665 0.34693 0.34818 0.34933 0.35340 Eigenvalues --- 0.35419 0.35456 0.35470 0.35494 0.35507 Eigenvalues --- 0.35662 0.35874 0.35979 0.36549 0.36843 Eigenvalues --- 0.39698 0.40621 0.41238 0.41891 0.42426 Eigenvalues --- 0.42967 0.43927 0.45503 0.45838 0.46730 Eigenvalues --- 0.46910 0.46997 0.47324 0.47681 0.47702 Eigenvalues --- 0.48091 0.48360 0.49323 0.51175 0.52075 Eigenvalues --- 0.52715 0.54045 0.54324 0.56530 0.59532 Eigenvalues --- 0.63001 0.68102 1.26466 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-5.37415152D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00368581D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003100 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 -0.00000 0.00000 -0.00000 -0.00000 3.27903 R2 3.23777 0.00000 0.00000 -0.00000 -0.00000 3.23777 R3 2.55707 -0.00000 0.00000 -0.00000 -0.00000 2.55707 R4 2.53667 0.00000 0.00000 0.00000 0.00000 2.53667 R5 2.64916 0.00000 0.00000 0.00000 0.00000 2.64916 R6 1.84578 0.00000 0.00000 -0.00000 -0.00000 1.84578 R7 2.54818 -0.00000 0.00000 -0.00000 -0.00000 2.54818 R8 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R9 2.72919 -0.00000 0.00000 0.00000 0.00000 2.72919 R10 2.49586 -0.00000 0.00000 0.00000 0.00000 2.49586 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49618 0.00000 0.00000 0.00000 0.00000 2.49618 R13 2.46433 -0.00000 0.00000 0.00000 0.00000 2.46433 R14 2.60306 -0.00000 0.00000 -0.00000 -0.00000 2.60306 R15 2.19649 -0.00000 0.00000 0.00000 0.00000 2.19649 R16 2.04433 0.00000 0.00000 0.00000 0.00000 2.04433 R17 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R18 2.93360 -0.00000 0.00000 0.00000 0.00000 2.93361 R19 2.06229 0.00000 0.00000 -0.00000 -0.00000 2.06229 R20 2.06255 -0.00000 0.00000 -0.00000 -0.00000 2.06255 R21 2.95554 -0.00000 0.00000 -0.00000 -0.00000 2.95554 R22 2.87914 -0.00000 0.00000 -0.00000 -0.00000 2.87914 R23 2.89676 -0.00000 0.00000 0.00000 0.00000 2.89676 R24 2.84058 0.00000 0.00000 0.00000 0.00000 2.84058 R25 2.06661 0.00000 0.00000 0.00000 0.00000 2.06661 R26 2.06442 -0.00000 0.00000 0.00000 0.00000 2.06442 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06500 -0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59094 0.00000 0.00000 0.00000 0.00000 2.59095 R30 2.04201 0.00000 0.00000 -0.00000 -0.00000 2.04201 R31 2.77577 -0.00000 0.00000 0.00000 0.00000 2.77577 R32 2.70034 0.00000 0.00000 0.00000 0.00000 2.70034 R33 2.64985 0.00000 0.00000 0.00000 0.00000 2.64985 R34 2.64868 -0.00000 0.00000 -0.00000 -0.00000 2.64868 R35 2.61651 0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05052 0.00000 0.00000 -0.00000 -0.00000 2.05052 R37 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R38 2.04967 0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64725 0.00000 0.00000 -0.00000 -0.00000 2.64725 R40 2.61851 0.00000 0.00000 0.00000 0.00000 2.61851 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 2.63625 -0.00000 0.00000 -0.00000 -0.00000 2.63625 R44 2.63798 -0.00000 0.00000 -0.00000 -0.00000 2.63798 R45 2.61936 -0.00000 0.00000 -0.00000 -0.00000 2.61936 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61876 0.00000 0.00000 0.00000 0.00000 2.61876 R48 2.62818 0.00000 0.00000 0.00000 0.00000 2.62818 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61715 0.00000 0.00000 0.00000 0.00000 2.61715 R51 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56465 -0.00000 0.00000 0.00000 0.00000 1.56465 A2 1.85758 0.00000 0.00000 0.00000 0.00000 1.85758 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.11036 -0.00000 0.00000 -0.00000 -0.00000 2.11036 A5 2.25826 0.00000 0.00000 0.00000 0.00000 2.25826 A6 1.78747 0.00000 0.00000 0.00000 0.00000 1.78747 A7 1.78454 -0.00000 0.00000 0.00000 0.00000 1.78454 A8 1.96018 -0.00000 0.00000 0.00000 0.00000 1.96018 A9 2.01053 -0.00000 0.00000 -0.00000 -0.00000 2.01053 A10 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A11 2.15121 -0.00000 0.00000 0.00000 0.00000 2.15121 A12 1.92827 -0.00000 0.00000 -0.00000 -0.00000 1.92827 A13 2.14580 0.00000 0.00000 0.00000 0.00000 2.14580 A14 2.20906 -0.00000 0.00000 -0.00000 -0.00000 2.20906 A15 1.96613 -0.00000 0.00000 -0.00000 -0.00000 1.96613 A16 1.90001 0.00000 0.00000 0.00000 0.00000 1.90001 A17 1.85811 -0.00000 0.00000 -0.00000 -0.00000 1.85811 A18 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A19 1.91261 0.00000 0.00000 -0.00000 -0.00000 1.91261 A20 1.89580 -0.00000 0.00000 0.00000 0.00000 1.89580 A21 1.91772 -0.00000 0.00000 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2.09562 A59 2.09379 -0.00000 0.00000 -0.00000 -0.00000 2.09378 A60 2.09023 0.00000 0.00000 0.00000 0.00000 2.09023 A61 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A62 2.09994 -0.00000 0.00000 -0.00000 -0.00000 2.09994 A63 2.10844 -0.00000 0.00000 0.00000 0.00000 2.10844 A64 2.08255 -0.00000 0.00000 0.00000 0.00000 2.08255 A65 2.09216 0.00000 0.00000 -0.00000 -0.00000 2.09216 A66 2.09985 0.00000 0.00000 0.00000 0.00000 2.09985 A67 2.14042 -0.00000 0.00000 -0.00000 -0.00000 2.14042 A68 2.04281 0.00000 0.00000 0.00000 0.00000 2.04281 A69 2.09460 0.00000 0.00000 0.00000 0.00000 2.09460 A70 2.08652 0.00000 0.00000 0.00000 0.00000 2.08652 A71 2.10207 -0.00000 0.00000 -0.00000 -0.00000 2.10207 A72 2.07032 0.00000 0.00000 -0.00000 -0.00000 2.07032 A73 2.07626 -0.00000 0.00000 0.00000 0.00000 2.07626 A74 2.13661 -0.00000 0.00000 -0.00000 -0.00000 2.13661 A75 2.06268 -0.00000 0.00000 0.00000 0.00000 2.06268 A76 2.10028 0.00000 0.00000 0.00000 0.00000 2.10028 A77 2.12022 0.00000 0.00000 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0.00000 0.00106 D121 3.13842 0.00000 0.00000 0.00000 0.00000 3.13842 D122 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D123 -0.00389 0.00000 0.00000 0.00000 0.00000 -0.00389 D124 3.14058 -0.00000 0.00000 -0.00000 -0.00000 3.14058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000184 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-2.104561D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963929 7.975234 6.692538 2 9 0 -2.001262 10.812197 2.800646 3 9 0 2.380786 9.369807 -0.041612 4 8 0 1.081694 8.427958 4.472778 5 7 0 1.113063 11.199951 5.092889 6 7 0 2.115471 10.928006 5.952835 7 7 0 2.702500 12.609286 4.559577 8 7 0 -0.488441 7.381190 6.490048 9 7 0 3.763521 4.213867 11.973991 10 6 0 3.041952 11.797872 5.593186 11 6 0 1.480437 12.199209 4.271078 12 6 0 -0.110829 10.433502 5.113687 13 6 0 -0.055748 9.193711 4.181044 14 6 0 -1.351872 8.340595 4.376922 15 6 0 -1.362352 7.116078 3.454840 16 6 0 -1.474214 7.892842 5.806631 17 6 0 -2.183560 7.277737 8.049043 18 6 0 -0.863940 7.032998 7.768804 19 6 0 2.979741 4.694533 11.262892 20 6 0 0.123598 6.439556 8.679948 21 6 0 -0.114775 6.363647 10.059694 22 6 0 0.815692 5.790159 10.909669 23 6 0 2.015254 5.284744 10.389202 24 6 0 2.268880 5.362438 9.013683 25 6 0 1.328766 5.935268 8.172202 26 6 0 0.065413 9.648017 2.731832 27 6 0 1.181924 9.294127 1.974003 28 6 0 1.294463 9.726220 0.661786 29 6 0 0.328215 10.510799 0.052514 30 6 0 -0.790364 10.871020 0.796337 31 6 0 -0.900857 10.438657 2.107409 32 1 0 3.995472 11.851801 6.101329 33 1 0 0.834206 12.593220 3.499011 34 1 0 0.907116 7.988422 5.327387 35 1 0 -2.211778 8.973384 4.140055 36 1 0 -2.733604 7.070141 8.955698 37 1 0 -1.028480 6.771448 10.479520 38 1 0 0.624278 5.738268 11.976020 39 1 0 3.197561 4.971630 8.611800 40 1 0 1.519910 5.989502 7.106330 41 1 0 1.956950 8.682328 2.418509 42 1 0 0.450731 10.829924 -0.976327 43 1 0 -1.578966 11.482783 0.372260 44 1 0 -0.940221 11.085501 4.834442 45 1 0 -0.254946 10.108843 6.145721 46 1 0 -0.479323 6.499205 3.636943 47 1 0 -2.254902 6.511471 3.634827 48 1 0 -1.362592 7.423915 2.406345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911405 0.000000 3 F 8.709741 5.418604 0.000000 4 O 4.636741 4.240900 4.791078 0.000000 5 N 5.438707 3.886354 5.596397 2.840681 0.000000 6 N 5.921683 5.186251 6.199337 3.083749 1.348438 7 N 7.624459 5.333736 5.636370 4.485315 2.190196 8 N 2.553808 5.260430 7.406055 2.762323 4.370332 9 N 9.343459 12.685462 13.148019 9.012157 10.157749 10 C 7.203593 5.848405 6.171190 4.056384 2.080486 11 C 6.592254 4.025940 5.235975 3.797632 1.344936 12 C 4.083630 3.011196 5.823804 2.419727 1.444226 13 C 4.031105 2.882710 4.878374 1.401878 2.494509 14 C 2.845047 3.002527 5.874986 2.437019 3.842450 15 C 3.712935 3.807555 5.596031 2.954757 5.048654 16 C 1.735187 4.223311 7.158519 2.932265 4.259154 17 C 1.713355 6.330190 9.522012 4.977406 5.915263 18 C 2.540889 6.344953 8.774481 4.073720 5.332218 19 C 8.184030 11.569174 12.247805 7.977888 9.158268 20 C 3.980067 7.628972 9.473483 4.750998 6.042135 21 C 4.696024 8.720218 10.830568 6.075076 7.040353 22 C 6.069949 9.945468 11.627294 6.961488 7.949164 23 C 6.759906 10.211332 11.208177 6.764274 7.990904 24 C 6.292592 9.302462 9.903025 5.605947 7.126366 25 C 4.977761 7.982927 8.964906 4.467694 6.102915 26 C 5.259497 2.373014 3.623582 2.356324 3.013413 27 C 6.418112 3.622230 2.346423 2.646539 3.655730 28 C 7.587478 4.076257 1.342347 4.031676 4.673272 29 C 7.833085 3.615181 2.350270 4.944157 5.147456 30 C 6.919186 2.342432 3.607214 4.794723 4.710795 31 C 5.598940 1.353145 4.065700 3.683529 3.680834 32 H 7.988151 6.923589 6.819327 4.781734 3.122521 33 H 6.778661 3.420473 5.031730 4.284727 2.135278 34 H 4.104729 4.776692 5.736382 0.976743 3.226658 35 H 2.842042 2.284637 6.223756 3.354870 4.113400 36 H 2.448293 7.240440 10.601747 6.041253 6.839113 37 H 4.419989 8.731498 11.360845 6.578588 7.294768 38 H 6.767159 10.808594 12.676627 7.983878 8.800363 39 H 7.118228 9.742150 9.741284 5.792634 7.451164 40 H 4.921298 7.361790 7.953656 3.615757 5.600736 41 H 6.556093 4.511077 2.589297 2.247398 3.768671 42 H 8.866828 4.503122 2.594368 5.988346 6.116452 43 H 7.359818 2.554423 4.507282 5.764140 5.441631 44 H 4.149901 2.310157 6.143988 3.358791 2.072647 45 H 3.491401 3.838470 6.765822 2.722264 2.042161 46 H 4.205781 4.649472 5.472874 2.618297 5.172280 47 H 3.463368 4.388215 6.570837 3.938015 5.954073 48 H 4.608653 3.470422 4.877691 3.354516 5.254030 6 7 8 9 10 6 N 0.000000 7 N 2.261078 0.000000 8 N 4.432703 6.421979 0.000000 9 N 9.167881 11.250883 7.627893 0.000000 10 C 1.320751 1.357191 5.724956 9.937428 0.000000 11 C 2.201712 1.320922 5.658057 11.327534 2.085035 12 C 2.430045 3.599430 3.369505 10.037840 3.468639 13 C 3.295636 4.406514 2.967146 10.005783 4.286204 14 C 4.604418 5.890078 2.476141 10.045526 5.721691 15 C 5.732890 6.922341 3.169620 10.357284 6.774188 16 C 4.703130 6.422221 1.304069 8.888479 5.974159 17 C 6.016662 8.029656 2.305341 7.756307 7.332724 18 C 5.229313 7.356196 1.377481 6.858899 6.534013 19 C 8.234066 10.375674 6.482781 1.162331 9.088832 20 C 5.617018 7.854538 2.461083 5.390125 6.837869 21 C 6.532507 8.786144 3.730602 4.829831 7.710086 22 C 7.256521 9.507061 4.874955 3.508159 8.325494 23 C 7.178983 9.386466 5.085958 2.591288 8.153325 24 C 6.353571 8.517271 4.248165 3.509500 7.328865 25 C 5.520138 7.712374 2.867503 4.831652 6.629966 26 C 4.026906 4.366234 4.423737 11.341230 4.654998 27 C 4.401384 4.470752 5.181131 11.509711 4.777754 28 C 5.487581 5.048507 6.530433 12.823738 5.627092 29 C 6.179170 5.509492 7.204390 13.913099 6.302379 30 C 5.919172 5.420668 6.684939 13.783886 6.209304 31 C 4.911721 4.869183 5.359638 12.563992 5.435426 32 H 2.099964 2.150013 6.343732 9.637427 1.081812 33 H 3.230454 2.148390 6.153126 12.272724 3.145201 34 H 3.239206 5.016505 1.915226 8.159881 4.374938 35 H 5.082500 6.127472 3.320759 10.942018 6.139300 36 H 6.885770 8.919598 3.349170 7.712394 8.186268 37 H 6.903063 9.112974 4.071771 5.633643 8.106147 38 H 8.089239 10.321508 5.833800 3.489793 9.127132 39 H 6.612067 8.660219 4.888192 3.492684 7.465509 40 H 5.106277 7.190689 2.519935 5.646308 6.192203 41 H 4.190425 4.534426 4.924462 10.702247 4.578473 42 H 7.127009 6.235609 8.277835 14.915010 7.128102 43 H 6.715613 6.093733 7.445780 14.696240 6.979271 44 H 3.257739 3.958142 4.082531 10.968943 4.115929 45 H 2.515375 4.185040 2.759197 9.212359 3.745351 46 H 5.631216 6.950420 2.986334 9.629687 6.655985 47 H 6.631675 7.912923 3.468298 10.537650 7.735495 48 H 6.078912 6.931771 4.176433 11.319068 6.977640 11 12 13 14 15 11 C 0.000000 12 C 2.521872 0.000000 13 C 3.376534 1.552397 0.000000 14 C 4.787700 2.542295 1.564005 0.000000 15 C 5.880979 3.914509 2.559521 1.532902 0.000000 16 C 5.443590 2.965457 2.519293 1.503169 2.479273 17 C 7.205469 4.782404 4.812480 3.912269 4.669820 18 C 6.664827 4.379526 4.265428 3.667799 4.343454 19 C 10.365979 8.961033 8.922408 8.914775 9.256528 20 C 7.379211 5.359551 5.278038 4.930213 5.474256 21 C 8.372966 6.405210 6.524667 6.142689 6.763630 22 C 9.251416 7.484149 7.590650 7.340288 7.878858 23 C 9.248097 7.672092 7.623011 7.538121 7.927633 24 C 8.357953 6.825590 6.590672 6.593846 6.867447 25 C 7.380970 5.626815 5.335136 5.232166 5.557870 26 C 3.298507 2.514215 1.523577 2.534634 2.995325 27 C 3.715530 3.581480 2.532380 3.619858 3.661983 28 C 4.379184 4.721707 3.806811 4.767104 4.655391 29 C 4.687710 5.080768 4.350507 5.121815 5.094897 30 C 4.358261 4.392345 3.848281 4.420286 4.636206 31 C 3.667638 3.108356 2.562042 3.123455 3.614980 32 H 3.129842 4.455190 5.212035 6.625423 7.624779 33 H 1.081178 2.857386 3.579644 4.861531 5.901348 34 H 4.378951 2.657121 1.921961 2.475972 3.068860 35 H 4.904647 2.737497 2.167646 1.093602 2.154212 36 H 8.124724 5.740400 5.871779 4.948578 5.669380 37 H 8.619745 6.560861 6.817945 6.309399 7.041049 38 H 10.091725 8.347289 8.553607 8.271854 8.857514 39 H 8.603969 7.281091 6.931204 7.069757 7.210111 40 H 6.826468 5.136056 4.615946 4.606998 4.786437 41 H 4.003439 3.821819 2.723783 3.860112 3.813776 42 H 5.520008 6.128683 5.434352 6.172796 6.059304 43 H 5.007393 5.073218 4.697539 5.095315 5.349517 44 H 2.723473 1.091316 2.188170 2.813057 4.223484 45 H 3.300829 1.091452 2.176488 2.731042 4.174186 46 H 6.060761 4.218441 2.781335 2.167862 1.092443 47 H 6.834320 4.708121 3.511274 2.170683 1.092973 48 H 5.862036 4.237242 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735482 6.607681 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719646 3.026244 2.501491 3.716134 1.402242 22 C 5.975445 4.403587 3.772379 2.451177 2.423296 23 C 6.322857 5.203691 4.267626 1.428957 2.798839 24 C 5.540657 4.941976 3.762320 2.451604 2.423591 25 C 4.157489 3.762157 2.485095 3.717191 1.401621 26 C 3.860761 6.240901 5.750922 10.286364 6.758528 27 C 4.869056 7.231766 6.548128 10.520070 7.364668 28 C 6.123420 8.524276 7.900750 11.855019 8.744370 29 C 6.573607 8.983663 8.547366 12.904732 9.541987 30 C 5.868580 8.213064 7.959341 12.724443 9.089803 31 C 4.527047 6.851260 6.606911 11.483765 7.761481 32 H 6.758525 7.930706 7.043807 8.882563 7.136742 33 H 5.722540 7.619979 7.213245 11.281420 8.075560 34 H 2.430955 4.179087 3.163856 7.097583 3.775255 35 H 2.118737 4.261009 4.330079 9.797716 5.699552 36 H 3.489918 1.080586 2.214891 6.603708 2.938925 37 H 4.826189 2.738204 2.728272 4.581820 2.162382 38 H 6.863470 5.067057 4.646696 2.673227 3.406842 39 H 6.182874 5.881436 4.632027 2.674419 3.407154 40 H 3.778452 4.032859 2.685236 4.591847 2.151397 41 H 4.886260 7.128788 6.269239 9.755599 6.899045 42 H 7.638087 10.050613 9.624049 13.922549 10.612539 43 H 6.513910 8.773878 8.661449 13.618663 9.866638 44 H 3.379847 5.136012 5.003906 9.876008 6.124087 45 H 2.551911 3.918845 3.530735 8.121784 4.475407 46 H 2.763978 4.793450 4.183914 8.566041 5.079269 47 H 2.689683 4.480799 4.392782 9.428156 5.578144 48 H 3.434282 5.703980 5.399762 10.234442 6.521949 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426822 1.400862 0.000000 25 C 2.414528 2.788911 2.410298 1.385655 0.000000 26 C 8.032254 9.073202 9.026369 7.917266 6.706578 27 C 8.697560 9.605105 9.358695 8.136139 7.051324 28 C 10.080353 10.988217 10.717689 9.473450 8.413016 29 C 10.841530 11.849046 11.704908 10.515434 9.373682 30 C 10.323885 11.431275 11.449935 10.355106 9.124458 31 C 8.970087 10.101230 10.181091 9.138482 7.876131 32 H 7.917235 8.365085 8.089089 7.319478 6.812136 33 H 9.096742 10.059813 10.113527 9.206200 8.149333 34 H 5.106749 6.000216 5.844639 4.726412 3.533582 35 H 6.800755 8.070078 8.397958 7.541052 6.166344 36 H 2.928516 4.248983 5.272022 5.286251 4.290064 37 H 1.085087 2.132821 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158354 3.409018 3.873519 39 H 3.873716 3.409324 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394009 2.142933 1.084233 41 H 8.249608 9.042506 8.664809 7.390216 6.406710 42 H 11.918942 12.915468 12.742527 11.532535 10.412693 43 H 11.054220 12.213817 12.315568 11.266708 10.003445 44 H 7.090876 8.248167 8.557977 7.779321 6.543228 45 H 5.418978 6.518627 6.814166 6.092886 4.902396 46 H 6.434517 7.421075 7.300057 6.144444 4.914854 47 H 6.773545 7.929197 8.084595 7.121585 5.810547 48 H 7.826555 8.928639 8.928152 7.816277 6.534874 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395956 2.380279 2.723385 2.395500 1.384939 32 H 5.626325 5.611824 6.434452 7.199668 7.211733 33 H 3.139081 3.651106 4.059726 4.058429 3.593000 34 H 3.193685 3.609096 4.993778 5.875526 5.632160 35 H 2.761127 4.038796 4.995883 5.052050 4.099011 36 H 7.294960 8.307921 9.595262 10.023949 9.208584 37 H 8.336541 9.142955 10.512595 11.160011 10.517948 38 H 10.052536 10.629932 12.015191 12.846584 12.382717 39 H 8.139593 8.173563 9.456777 10.591361 10.572975 40 H 5.885280 6.113556 7.452921 8.462776 8.305576 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411440 3.870182 3.380227 2.164331 1.084429 44 H 2.738362 3.986807 4.924684 4.980567 4.046572 45 H 3.459715 4.486824 5.711446 6.134234 5.429871 46 H 3.321292 3.651945 4.734078 5.439957 5.222887 47 H 4.004645 4.723695 5.636628 5.958195 5.404402 48 H 2.663038 3.187347 3.924798 4.234171 3.847350 31 32 33 34 35 31 C 0.000000 32 H 6.474751 0.000000 33 H 3.096634 4.161173 0.000000 34 H 4.431781 5.006258 4.955042 0.000000 35 H 2.827930 7.117712 4.774115 3.479570 0.000000 36 H 7.848880 8.734538 8.544537 5.221371 5.204330 37 H 9.140950 8.379656 9.278478 5.636669 6.814509 38 H 11.036720 9.124267 10.903859 7.024778 8.939325 39 H 9.433585 7.367217 9.477062 5.013436 8.079077 40 H 7.116481 6.442436 7.555927 2.745147 5.623863 41 H 3.368759 5.269183 4.209883 3.169421 4.519594 42 H 3.389588 7.981392 4.825444 6.929591 6.059130 43 H 2.135596 8.002047 4.102809 6.553201 4.570975 44 H 2.802974 5.152987 2.684248 3.639718 2.561263 45 H 4.102919 4.594119 3.789916 2.552693 3.023434 46 H 4.246934 7.399140 6.235496 2.645295 3.062039 47 H 4.425973 8.583119 6.822662 3.878725 2.513589 48 H 3.064512 7.871971 5.722024 3.742022 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306231 0.000000 38 H 4.708673 2.457352 0.000000 39 H 6.300852 4.958543 4.304358 0.000000 40 H 4.762386 4.299319 4.957738 2.473261 0.000000 41 H 8.205808 8.805916 10.089080 7.325657 5.423834 42 H 11.086977 12.243191 13.918275 11.567059 9.481675 43 H 9.720082 11.164964 13.133963 11.536912 9.226422 44 H 6.026947 7.105333 9.057743 8.292713 6.097780 45 H 4.824253 5.524344 7.339438 6.662755 4.587140 46 H 5.804903 6.869975 8.446134 6.371983 4.036505 47 H 5.371493 6.958558 8.857936 7.541269 5.154900 48 H 6.700660 8.106386 9.918051 8.081854 5.697035 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953017 2.522812 0.000000 44 H 4.472759 5.980393 4.525140 0.000000 45 H 4.562843 7.193157 6.080591 1.772827 0.000000 46 H 3.490850 6.395497 6.058334 4.762409 4.401567 47 H 4.892009 6.872571 5.984578 4.908076 4.821358 48 H 3.550086 5.131424 4.545187 4.413758 4.734833 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305668 0.0724291 0.0656209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9870258307 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1903. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3250 380. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 725. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3130 1504. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 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 -0.000000080 0.000000038 -0.000000026 2 9 0.000000205 0.000000699 0.000000385 3 9 0.000000085 0.000000872 0.000000175 4 8 0.000000020 0.000000139 -0.000000254 5 7 0.000000157 0.000000048 0.000000394 6 7 0.000000298 -0.000000217 0.000000716 7 7 0.000000099 0.000000002 0.000000661 8 7 -0.000000177 -0.000000057 -0.000000278 9 7 -0.000000455 -0.000001486 -0.000000809 10 6 0.000000284 -0.000000462 0.000000559 11 6 0.000000389 0.000000222 0.000000753 12 6 0.000000340 0.000000013 0.000000271 13 6 0.000000196 0.000000395 0.000000210 14 6 0.000000042 0.000000213 -0.000000032 15 6 -0.000000149 0.000000498 -0.000000234 16 6 -0.000000092 0.000000037 -0.000000198 17 6 -0.000000081 -0.000000173 -0.000000394 18 6 -0.000000163 -0.000000473 -0.000000012 19 6 -0.000000310 -0.000001351 -0.000000651 20 6 -0.000000213 -0.000000521 -0.000000434 21 6 -0.000000223 -0.000000817 -0.000000524 22 6 -0.000000193 -0.000001053 -0.000000556 23 6 -0.000000392 -0.000001029 -0.000000533 24 6 -0.000000424 -0.000000786 -0.000000667 25 6 -0.000000196 -0.000000616 -0.000000407 26 6 0.000000185 0.000000519 0.000000169 27 6 0.000000144 0.000000536 0.000000141 28 6 0.000000103 0.000000817 0.000000189 29 6 0.000000266 0.000001015 0.000000364 30 6 0.000000236 0.000000950 0.000000474 31 6 0.000000077 0.000000798 0.000000226 32 1 0.000000298 -0.000000423 0.000000659 33 1 0.000000404 0.000000323 0.000000825 34 1 -0.000000103 -0.000000083 0.000000117 35 1 0.000000070 0.000000515 0.000000066 36 1 -0.000000127 -0.000000417 -0.000000265 37 1 -0.000000191 -0.000000798 -0.000000321 38 1 -0.000000283 -0.000001235 -0.000000506 39 1 -0.000000319 -0.000000848 -0.000000618 40 1 -0.000000233 -0.000000435 -0.000000464 41 1 0.000000013 0.000000446 0.000000069 42 1 0.000000257 0.000001179 0.000000445 43 1 0.000000285 0.000001110 0.000000541 44 1 0.000000225 0.000000220 0.000000450 45 1 0.000000090 -0.000000025 0.000000346 46 1 -0.000000143 0.000000436 -0.000000388 47 1 -0.000000157 0.000000547 -0.000000409 48 1 -0.000000065 0.000000717 -0.000000226 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001486 RMS 0.000000483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000237 RMS 0.000000048 Search for a local minimum. Step number 51 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 51 DE= -4.55D-12 DEPred=-2.10D-11 R= 2.16D-01 Trust test= 2.16D-01 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 ITU= 0 0 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00205 0.00300 0.00324 0.00406 0.00725 Eigenvalues --- 0.00910 0.00956 0.01289 0.01410 0.01642 Eigenvalues --- 0.01804 0.01906 0.02041 0.02075 0.02078 Eigenvalues --- 0.02139 0.02149 0.02170 0.02185 0.02193 Eigenvalues --- 0.02200 0.02211 0.02219 0.02234 0.02239 Eigenvalues --- 0.02248 0.02262 0.02272 0.02295 0.02404 Eigenvalues --- 0.02442 0.02499 0.03191 0.04540 0.04753 Eigenvalues --- 0.04882 0.05007 0.05426 0.05546 0.05600 Eigenvalues --- 0.05706 0.05893 0.06347 0.06723 0.07257 Eigenvalues --- 0.07411 0.08507 0.08634 0.09782 0.12666 Eigenvalues --- 0.15002 0.15345 0.15788 0.15885 0.15955 Eigenvalues --- 0.15978 0.16001 0.16001 0.16007 0.16008 Eigenvalues --- 0.16023 0.16049 0.16143 0.16824 0.18131 Eigenvalues --- 0.19038 0.19399 0.20646 0.21721 0.22112 Eigenvalues --- 0.22258 0.22913 0.23096 0.23442 0.23843 Eigenvalues --- 0.24242 0.24514 0.24768 0.24931 0.24996 Eigenvalues --- 0.25055 0.25263 0.25741 0.26044 0.26630 Eigenvalues --- 0.27443 0.28095 0.29508 0.29880 0.30657 Eigenvalues --- 0.32393 0.33455 0.34457 0.34500 0.34559 Eigenvalues --- 0.34670 0.34693 0.34816 0.34933 0.35341 Eigenvalues --- 0.35419 0.35454 0.35469 0.35494 0.35508 Eigenvalues --- 0.35663 0.35875 0.35979 0.36558 0.36893 Eigenvalues --- 0.39698 0.40671 0.41262 0.41912 0.42427 Eigenvalues --- 0.42955 0.43961 0.45503 0.45860 0.46710 Eigenvalues --- 0.46909 0.46991 0.47413 0.47678 0.47765 Eigenvalues --- 0.48093 0.48373 0.49286 0.51302 0.52088 Eigenvalues --- 0.52649 0.54038 0.54356 0.56535 0.59542 Eigenvalues --- 0.62973 0.68158 1.26517 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-3.28789136D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.05458058D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002084 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 0.00000 0.00000 0.00000 0.00000 3.27903 R2 3.23777 -0.00000 0.00000 -0.00000 -0.00000 3.23777 R3 2.55707 -0.00000 0.00000 0.00000 0.00000 2.55707 R4 2.53667 -0.00000 0.00000 -0.00000 -0.00000 2.53667 R5 2.64916 -0.00000 0.00000 -0.00000 -0.00000 2.64916 R6 1.84578 0.00000 0.00000 0.00000 0.00000 1.84578 R7 2.54818 0.00000 0.00000 0.00000 0.00000 2.54818 R8 2.54156 -0.00000 0.00000 0.00000 0.00000 2.54156 R9 2.72919 -0.00000 0.00000 -0.00000 -0.00000 2.72919 R10 2.49586 -0.00000 0.00000 -0.00000 -0.00000 2.49586 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49618 -0.00000 0.00000 -0.00000 -0.00000 2.49618 R13 2.46433 -0.00000 0.00000 -0.00000 -0.00000 2.46433 R14 2.60306 0.00000 0.00000 0.00000 0.00000 2.60306 R15 2.19649 -0.00000 0.00000 -0.00000 -0.00000 2.19649 R16 2.04433 0.00000 0.00000 0.00000 0.00000 2.04433 R17 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R18 2.93361 0.00000 0.00000 -0.00000 -0.00000 2.93360 R19 2.06229 0.00000 0.00000 0.00000 0.00000 2.06229 R20 2.06255 0.00000 0.00000 0.00000 0.00000 2.06255 R21 2.95554 0.00000 0.00000 0.00000 0.00000 2.95554 R22 2.87914 0.00000 0.00000 0.00000 0.00000 2.87914 R23 2.89676 -0.00000 0.00000 -0.00000 -0.00000 2.89676 R24 2.84058 0.00000 0.00000 -0.00000 -0.00000 2.84058 R25 2.06661 0.00000 0.00000 -0.00000 -0.00000 2.06661 R26 2.06442 -0.00000 0.00000 -0.00000 -0.00000 2.06442 R27 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59095 -0.00000 0.00000 -0.00000 -0.00000 2.59094 R30 2.04201 0.00000 0.00000 0.00000 0.00000 2.04201 R31 2.77577 -0.00000 0.00000 -0.00000 -0.00000 2.77577 R32 2.70034 0.00000 0.00000 0.00000 0.00000 2.70034 R33 2.64985 -0.00000 0.00000 -0.00000 -0.00000 2.64985 R34 2.64868 -0.00000 0.00000 0.00000 0.00000 2.64868 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05052 0.00000 0.00000 0.00000 0.00000 2.05052 R37 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64725 0.00000 0.00000 0.00000 0.00000 2.64725 R40 2.61851 -0.00000 0.00000 -0.00000 -0.00000 2.61851 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 2.63625 0.00000 0.00000 0.00000 0.00000 2.63625 R44 2.63798 0.00000 0.00000 0.00000 0.00000 2.63798 R45 2.61936 0.00000 0.00000 0.00000 0.00000 2.61936 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61876 -0.00000 0.00000 -0.00000 -0.00000 2.61876 R48 2.62818 0.00000 0.00000 0.00000 0.00000 2.62818 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61715 -0.00000 0.00000 -0.00000 -0.00000 2.61715 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56465 0.00000 0.00000 -0.00000 -0.00000 1.56465 A2 1.85758 -0.00000 0.00000 -0.00000 -0.00000 1.85758 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.11036 0.00000 0.00000 0.00000 0.00000 2.11036 A5 2.25826 -0.00000 0.00000 -0.00000 -0.00000 2.25826 A6 1.78747 -0.00000 0.00000 -0.00000 -0.00000 1.78747 A7 1.78454 0.00000 0.00000 -0.00000 -0.00000 1.78454 A8 1.96018 0.00000 0.00000 0.00000 0.00000 1.96018 A9 2.01053 0.00000 0.00000 0.00000 0.00000 2.01053 A10 2.12142 -0.00000 0.00000 -0.00000 -0.00000 2.12142 A11 2.15121 -0.00000 0.00000 -0.00000 -0.00000 2.15121 A12 1.92827 0.00000 0.00000 0.00000 0.00000 1.92827 A13 2.14580 0.00000 0.00000 -0.00000 -0.00000 2.14580 A14 2.20906 -0.00000 0.00000 -0.00000 -0.00000 2.20906 A15 1.96613 0.00000 0.00000 0.00000 0.00000 1.96613 A16 1.90001 -0.00000 0.00000 -0.00000 -0.00000 1.90001 A17 1.85811 -0.00000 0.00000 0.00000 0.00000 1.85811 A18 1.92877 -0.00000 0.00000 -0.00000 -0.00000 1.92877 A19 1.91261 -0.00000 0.00000 0.00000 0.00000 1.91261 A20 1.89580 0.00000 0.00000 -0.00000 -0.00000 1.89580 A21 1.91772 0.00000 0.00000 0.00000 0.00000 1.91772 A22 1.92664 0.00000 0.00000 -0.00000 -0.00000 1.92664 A23 1.87161 -0.00000 0.00000 0.00000 0.00000 1.87161 A24 1.90814 -0.00000 0.00000 -0.00000 -0.00000 1.90814 A25 1.91361 0.00000 0.00000 -0.00000 -0.00000 1.91361 A26 1.92589 0.00000 0.00000 0.00000 0.00000 1.92589 A27 1.94557 0.00000 0.00000 -0.00000 -0.00000 1.94557 A28 1.92735 -0.00000 0.00000 -0.00000 -0.00000 1.92735 A29 1.88481 -0.00000 0.00000 -0.00000 -0.00000 1.88481 A30 1.91094 0.00000 0.00000 0.00000 0.00000 1.91094 A31 1.90346 0.00000 0.00000 0.00000 0.00000 1.90346 A32 1.89059 -0.00000 0.00000 0.00000 0.00000 1.89059 A33 1.92333 -0.00000 0.00000 -0.00000 -0.00000 1.92333 A34 1.92668 0.00000 0.00000 0.00000 0.00000 1.92668 A35 1.93064 -0.00000 0.00000 -0.00000 -0.00000 1.93064 A36 1.89681 0.00000 0.00000 0.00000 0.00000 1.89681 A37 1.89567 0.00000 0.00000 -0.00000 -0.00000 1.89567 A38 1.88984 -0.00000 0.00000 0.00000 0.00000 1.88984 A39 1.98237 -0.00000 0.00000 -0.00000 -0.00000 1.98237 A40 2.14282 0.00000 0.00000 0.00000 0.00000 2.14282 A41 2.15772 -0.00000 0.00000 -0.00000 -0.00000 2.15772 A42 1.92753 0.00000 0.00000 0.00000 0.00000 1.92753 A43 2.10674 0.00000 0.00000 0.00000 0.00000 2.10675 A44 2.24865 -0.00000 0.00000 -0.00000 -0.00000 2.24865 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08828 -0.00000 0.00000 -0.00000 -0.00000 2.08828 A47 2.20485 0.00000 0.00000 0.00000 0.00000 2.20485 A48 2.11523 -0.00000 0.00000 -0.00000 -0.00000 2.11523 A49 2.09293 0.00000 0.00000 -0.00000 -0.00000 2.09293 A50 2.07503 0.00000 0.00000 0.00000 0.00000 2.07503 A51 2.10856 0.00000 0.00000 -0.00000 -0.00000 2.10856 A52 2.09844 0.00000 0.00000 -0.00000 -0.00000 2.09844 A53 2.07604 -0.00000 0.00000 0.00000 0.00000 2.07604 A54 2.09029 -0.00000 0.00000 -0.00000 -0.00000 2.09029 A55 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A56 2.09297 -0.00000 0.00000 0.00000 0.00000 2.09297 A57 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A58 2.09562 -0.00000 0.00000 -0.00000 -0.00000 2.09562 A59 2.09378 -0.00000 0.00000 0.00000 0.00000 2.09378 A60 2.09023 0.00000 0.00000 0.00000 0.00000 2.09023 A61 2.09301 -0.00000 0.00000 -0.00000 -0.00000 2.09301 A62 2.09994 0.00000 0.00000 0.00000 0.00000 2.09994 A63 2.10844 -0.00000 0.00000 -0.00000 -0.00000 2.10844 A64 2.08255 0.00000 0.00000 -0.00000 -0.00000 2.08255 A65 2.09216 -0.00000 0.00000 0.00000 0.00000 2.09216 A66 2.09985 -0.00000 0.00000 -0.00000 -0.00000 2.09985 A67 2.14042 0.00000 0.00000 0.00000 0.00000 2.14042 A68 2.04281 -0.00000 0.00000 -0.00000 -0.00000 2.04281 A69 2.09460 -0.00000 0.00000 -0.00000 -0.00000 2.09460 A70 2.08652 -0.00000 0.00000 -0.00000 -0.00000 2.08652 A71 2.10207 0.00000 0.00000 0.00000 0.00000 2.10207 A72 2.07032 0.00000 0.00000 0.00000 0.00000 2.07032 A73 2.07626 -0.00000 0.00000 -0.00000 -0.00000 2.07625 A74 2.13661 0.00000 0.00000 0.00000 0.00000 2.13661 A75 2.06268 0.00000 0.00000 -0.00000 -0.00000 2.06268 A76 2.10028 -0.00000 0.00000 -0.00000 -0.00000 2.10028 A77 2.12022 0.00000 0.00000 0.00000 0.00000 2.12022 A78 2.08244 0.00000 0.00000 0.00000 0.00000 2.08244 A79 2.11981 0.00000 0.00000 0.00000 0.00000 2.11981 A80 2.08094 -0.00000 0.00000 -0.00000 -0.00000 2.08094 A81 2.08299 0.00000 0.00000 0.00000 0.00000 2.08299 A82 2.05295 -0.00000 0.00000 -0.00000 -0.00000 2.05295 A83 2.14724 -0.00000 0.00000 -0.00000 -0.00000 2.14724 A84 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 A85 3.14243 0.00000 0.00000 -0.00000 -0.00000 3.14243 D1 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D2 3.11764 0.00000 0.00000 0.00001 0.00001 3.11764 D3 0.00680 -0.00000 0.00000 -0.00000 -0.00000 0.00680 D4 -3.11241 -0.00000 0.00000 0.00000 0.00000 -3.11240 D5 1.26821 -0.00000 0.00000 -0.00000 -0.00000 1.26821 D6 -0.83759 0.00000 0.00000 -0.00000 -0.00000 -0.83759 D7 -2.93621 -0.00000 0.00000 -0.00000 -0.00000 -2.93621 D8 0.00279 -0.00000 0.00000 -0.00000 -0.00000 0.00279 D9 3.11014 -0.00000 0.00000 -0.00000 -0.00000 3.11014 D10 -0.00386 0.00000 0.00000 0.00000 0.00000 -0.00386 D11 -3.13549 0.00000 0.00000 0.00000 0.00000 -3.13549 D12 -3.10744 0.00000 0.00000 0.00000 0.00000 -3.10744 D13 0.04412 0.00000 0.00000 0.00000 0.00000 0.04412 D14 -1.56807 0.00000 0.00000 0.00001 0.00001 -1.56806 D15 2.56939 0.00000 0.00000 0.00002 0.00002 2.56941 D16 0.52869 0.00000 0.00000 0.00002 0.00002 0.52870 D17 1.53180 0.00000 0.00000 0.00001 0.00001 1.53181 D18 -0.61393 0.00000 0.00000 0.00002 0.00002 -0.61391 D19 -2.65463 0.00000 0.00000 0.00002 0.00002 -2.65462 D20 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D21 3.13317 0.00000 0.00000 -0.00000 -0.00000 3.13317 D22 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D23 -3.13523 0.00000 0.00000 0.00000 0.00000 -3.13523 D24 0.00303 0.00000 0.00000 -0.00000 -0.00000 0.00303 D25 3.13421 0.00000 0.00000 -0.00000 -0.00000 3.13421 D26 -0.00791 -0.00000 0.00000 -0.00000 -0.00000 -0.00791 D27 -3.12469 -0.00000 0.00000 -0.00001 -0.00001 -3.12469 D28 0.01347 -0.00000 0.00000 -0.00000 -0.00000 0.01347 D29 3.14091 0.00000 0.00000 0.00000 0.00000 3.14091 D30 0.92020 0.00000 0.00000 0.00001 0.00001 0.92021 D31 3.03714 0.00000 0.00000 0.00001 0.00001 3.03715 D32 -1.13261 0.00000 0.00000 0.00001 0.00001 -1.13261 D33 3.04976 0.00000 0.00000 0.00001 0.00001 3.04977 D34 -1.11649 0.00000 0.00000 0.00001 0.00001 -1.11648 D35 0.99694 0.00000 0.00000 0.00000 0.00000 0.99695 D36 -1.14485 0.00000 0.00000 0.00000 0.00000 -1.14484 D37 0.97209 -0.00000 0.00000 0.00000 0.00000 0.97209 D38 3.08552 -0.00000 0.00000 0.00000 0.00000 3.08552 D39 -1.05116 0.00000 0.00000 0.00000 0.00000 -1.05116 D40 1.07717 0.00000 0.00000 0.00000 0.00000 1.07717 D41 3.14143 -0.00000 0.00000 0.00000 0.00000 3.14143 D42 3.12050 0.00000 0.00000 0.00000 0.00000 3.12051 D43 -1.03435 0.00000 0.00000 0.00000 0.00000 -1.03435 D44 1.02991 0.00000 0.00000 0.00000 0.00000 1.02991 D45 1.01455 0.00000 0.00000 0.00000 0.00000 1.01455 D46 -3.14031 0.00000 0.00000 0.00000 0.00000 -3.14031 D47 -1.07605 -0.00000 0.00000 0.00000 0.00000 -1.07604 D48 -0.01355 -0.00000 0.00000 -0.00000 -0.00000 -0.01355 D49 -3.13893 -0.00000 0.00000 -0.00000 -0.00000 -3.13893 D50 2.06785 0.00000 0.00000 -0.00000 -0.00000 2.06785 D51 -1.05753 0.00000 0.00000 -0.00000 -0.00000 -1.05753 D52 -2.11265 -0.00000 0.00000 -0.00000 -0.00000 -2.11265 D53 1.04515 -0.00000 0.00000 -0.00000 -0.00000 1.04515 D54 1.00613 0.00000 0.00000 -0.00000 -0.00000 1.00613 D55 3.10147 0.00000 0.00000 -0.00000 -0.00000 3.10147 D56 -1.09034 0.00000 0.00000 -0.00000 -0.00000 -1.09035 D57 -1.13166 -0.00000 0.00000 -0.00000 -0.00000 -1.13166 D58 0.96369 -0.00000 0.00000 -0.00000 -0.00000 0.96369 D59 3.05506 -0.00000 0.00000 -0.00000 -0.00000 3.05506 D60 3.08566 -0.00000 0.00000 -0.00000 -0.00000 3.08566 D61 -1.10218 -0.00000 0.00000 -0.00000 -0.00000 -1.10218 D62 0.98919 -0.00000 0.00000 -0.00000 -0.00000 0.98919 D63 2.36237 -0.00000 0.00000 -0.00001 -0.00001 2.36235 D64 -0.80628 -0.00000 0.00000 -0.00001 -0.00001 -0.80628 D65 -1.77221 -0.00000 0.00000 -0.00001 -0.00001 -1.77222 D66 1.34233 -0.00000 0.00000 -0.00001 -0.00001 1.34233 D67 0.30164 -0.00000 0.00000 -0.00001 -0.00001 0.30163 D68 -2.86700 0.00000 0.00000 -0.00000 -0.00000 -2.86700 D69 -0.01274 0.00000 0.00000 0.00000 0.00000 -0.01274 D70 -3.13907 0.00000 0.00000 0.00000 0.00000 -3.13907 D71 3.10414 -0.00000 0.00000 -0.00000 -0.00000 3.10414 D72 -0.02219 -0.00000 0.00000 -0.00000 -0.00000 -0.02219 D73 2.87543 -0.00000 0.00000 -0.00002 -0.00002 2.87541 D74 -0.26761 -0.00000 0.00000 -0.00002 -0.00002 -0.26763 D75 -0.28220 -0.00000 0.00000 -0.00002 -0.00002 -0.28223 D76 2.85794 -0.00000 0.00000 -0.00002 -0.00002 2.85792 D77 3.12990 0.00000 0.00000 -0.00000 -0.00000 3.12990 D78 -0.03036 -0.00000 0.00000 -0.00000 -0.00000 -0.03036 D79 -0.01026 0.00000 0.00000 -0.00000 -0.00000 -0.01026 D80 3.11267 -0.00000 0.00000 -0.00000 -0.00000 3.11267 D81 -3.13300 0.00000 0.00000 0.00000 0.00000 -3.13300 D82 0.00040 -0.00000 0.00000 0.00000 0.00000 0.00040 D83 0.00718 0.00000 0.00000 0.00000 0.00000 0.00718 D84 3.14058 -0.00000 0.00000 0.00000 0.00000 3.14058 D85 0.00622 -0.00000 0.00000 -0.00000 -0.00000 0.00622 D86 3.13849 -0.00000 0.00000 -0.00000 -0.00000 3.13849 D87 -3.11695 -0.00000 0.00000 0.00000 0.00000 -3.11695 D88 0.01532 0.00000 0.00000 0.00000 0.00000 0.01532 D89 3.13930 0.00000 0.00000 0.00000 0.00000 3.13930 D90 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D91 0.00699 0.00000 0.00000 0.00000 0.00000 0.00699 D92 -3.13128 0.00000 0.00000 0.00000 0.00000 -3.13128 D93 3.14085 0.00000 0.00000 0.00000 0.00000 3.14085 D94 0.00273 0.00000 0.00000 0.00000 0.00000 0.00273 D95 -0.00406 0.00000 0.00000 0.00000 0.00000 -0.00406 D96 3.14100 0.00000 0.00000 -0.00000 -0.00000 3.14100 D97 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00011 D98 -3.13346 0.00000 0.00000 -0.00000 -0.00000 -3.13346 D99 3.13801 -0.00000 0.00000 -0.00000 -0.00000 3.13801 D100 0.00466 0.00000 0.00000 0.00000 0.00000 0.00466 D101 -3.12612 0.00000 0.00000 0.00000 0.00000 -3.12612 D102 0.01441 -0.00000 0.00000 -0.00000 -0.00000 0.01441 D103 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D104 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D105 -0.01260 -0.00000 0.00000 0.00000 0.00000 -0.01260 D106 3.12607 -0.00000 0.00000 -0.00000 -0.00000 3.12606 D107 -3.13848 -0.00000 0.00000 0.00000 0.00000 -3.13848 D108 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D109 3.14106 -0.00000 0.00000 -0.00000 -0.00000 3.14106 D110 -0.00037 -0.00000 0.00000 0.00000 0.00000 -0.00037 D111 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D112 -3.14090 0.00000 0.00000 0.00000 0.00000 -3.14090 D113 -3.14117 -0.00000 0.00000 0.00000 0.00000 -3.14117 D114 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D115 0.00026 -0.00000 0.00000 -0.00000 -0.00000 0.00026 D116 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D117 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D118 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D120 0.00106 0.00000 0.00000 -0.00000 -0.00000 0.00106 D121 3.13842 -0.00000 0.00000 -0.00000 -0.00000 3.13842 D122 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 D123 -0.00389 0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14058 0.00000 0.00000 0.00000 0.00000 3.14058 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 0.000021 0.000004 NO Predicted change in Energy=-9.620972D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963926 7.975240 6.692538 2 9 0 -2.001262 10.812190 2.800645 3 9 0 2.380798 9.369820 -0.041606 4 8 0 1.081697 8.427954 4.472778 5 7 0 1.113055 11.199954 5.092890 6 7 0 2.115476 10.928005 5.952821 7 7 0 2.702475 12.609309 4.559579 8 7 0 -0.488441 7.381182 6.490045 9 7 0 3.763515 4.213855 11.973990 10 6 0 3.041946 11.797882 5.593172 11 6 0 1.480411 12.199226 4.271089 12 6 0 -0.110830 10.433495 5.113689 13 6 0 -0.055745 9.193707 4.181044 14 6 0 -1.351868 8.340589 4.376920 15 6 0 -1.362343 7.116071 3.454838 16 6 0 -1.474213 7.892837 5.806628 17 6 0 -2.183558 7.277744 8.049045 18 6 0 -0.863939 7.032997 7.768803 19 6 0 2.979736 4.694524 11.262891 20 6 0 0.123598 6.439554 8.679948 21 6 0 -0.114760 6.363677 10.059698 22 6 0 0.815704 5.790187 10.909673 23 6 0 2.015250 5.284738 10.389201 24 6 0 2.268862 5.362400 9.013678 25 6 0 1.328750 5.935233 8.172197 26 6 0 0.065417 9.648016 2.731834 27 6 0 1.181931 9.294132 1.974006 28 6 0 1.294472 9.726228 0.661790 29 6 0 0.328222 10.510805 0.052517 30 6 0 -0.790360 10.871021 0.796339 31 6 0 -0.900855 10.438655 2.107410 32 1 0 3.995471 11.851812 6.101304 33 1 0 0.834169 12.593244 3.499035 34 1 0 0.907119 7.988418 5.327387 35 1 0 -2.211775 8.973376 4.140050 36 1 0 -2.733599 7.070152 8.955701 37 1 0 -1.028452 6.771506 10.479526 38 1 0 0.624302 5.738321 11.976027 39 1 0 3.197531 4.971565 8.611792 40 1 0 1.519883 5.989443 7.106321 41 1 0 1.956958 8.682335 2.418513 42 1 0 0.450740 10.829933 -0.976322 43 1 0 -1.578963 11.482781 0.372262 44 1 0 -0.940227 11.085490 4.834447 45 1 0 -0.254945 10.108835 6.145724 46 1 0 -0.479313 6.499201 3.636942 47 1 0 -2.254892 6.511461 3.634822 48 1 0 -1.362582 7.423908 2.406343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911399 0.000000 3 F 8.709743 5.418604 0.000000 4 O 4.636740 4.240901 4.791079 0.000000 5 N 5.438698 3.886350 5.596393 2.840687 0.000000 6 N 5.921683 5.186247 6.199314 3.083744 1.348438 7 N 7.624449 5.333725 5.636370 4.485329 2.190196 8 N 2.553808 5.260429 7.406057 2.762324 4.370337 9 N 9.343458 12.685461 13.148020 9.012156 10.157758 10 C 7.203590 5.848396 6.171169 4.056387 2.080486 11 C 6.592239 4.025931 5.235988 3.797650 1.344936 12 C 4.083618 3.011198 5.823803 2.419728 1.444226 13 C 4.031102 2.882711 4.878374 1.401877 2.494510 14 C 2.845048 3.002527 5.874988 2.437019 3.842451 15 C 3.712943 3.807556 5.596035 2.954754 5.048655 16 C 1.735187 4.223309 7.158521 2.932266 4.259155 17 C 1.713355 6.330184 9.522014 4.977405 5.915254 18 C 2.540889 6.344950 8.774483 4.073719 5.332217 19 C 8.184030 11.569174 12.247807 7.977888 9.158276 20 C 3.980067 7.628969 9.473485 4.750997 6.042137 21 C 4.696024 8.720206 10.830560 6.075066 7.040332 22 C 6.069950 9.945458 11.627287 6.961479 7.949148 23 C 6.759905 10.211331 11.208179 6.764274 7.990910 24 C 6.292590 9.302470 9.903036 5.605957 7.126395 25 C 4.977759 7.982935 8.964918 4.467706 6.102945 26 C 5.259495 2.373014 3.623582 2.356324 3.013411 27 C 6.418112 3.622230 2.346423 2.646540 3.655727 28 C 7.587479 4.076257 1.342347 4.031676 4.673268 29 C 7.833084 3.615181 2.350270 4.944158 5.147451 30 C 6.919184 2.342432 3.607214 4.794723 4.710790 31 C 5.598936 1.353145 4.065700 3.683530 3.680829 32 H 7.988153 6.923581 6.819296 4.781734 3.122521 33 H 6.778639 3.420463 5.031765 4.284750 2.135278 34 H 4.104729 4.776693 5.736383 0.976743 3.226664 35 H 2.842042 2.284635 6.223756 3.354869 4.113399 36 H 2.448294 7.240434 10.601748 6.041251 6.839103 37 H 4.419990 8.731477 11.360829 6.578570 7.294728 38 H 6.767159 10.808579 12.676615 7.983865 8.800335 39 H 7.118227 9.742165 9.741304 5.792652 7.451210 40 H 4.921295 7.361806 7.953678 3.615784 5.600789 41 H 6.556095 4.511077 2.589298 2.247397 3.768669 42 H 8.866828 4.503122 2.594367 5.988346 6.116446 43 H 7.359814 2.554423 4.507282 5.764140 5.441625 44 H 4.149882 2.310159 6.143990 3.358791 2.072646 45 H 3.491391 3.838474 6.765821 2.722263 2.042162 46 H 4.205789 4.649472 5.472879 2.618294 5.172282 47 H 3.463380 4.388217 6.570842 3.938013 5.954074 48 H 4.608659 3.470424 4.877696 3.354514 5.254031 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432712 6.421990 0.000000 9 N 9.167896 11.250909 7.627892 0.000000 10 C 1.320751 1.357191 5.724968 9.937453 0.000000 11 C 2.201712 1.320921 5.658065 11.327551 2.085035 12 C 2.430045 3.599429 3.369504 10.037838 3.468639 13 C 3.295630 4.406518 2.967147 10.005782 4.286201 14 C 4.604418 5.890080 2.476140 10.045524 5.721692 15 C 5.732886 6.922345 3.169617 10.357279 6.774186 16 C 4.703135 6.422224 1.304069 8.888478 5.974164 17 C 6.016664 8.029650 2.305341 7.756306 7.332725 18 C 5.229320 7.356200 1.377481 6.858898 6.534022 19 C 8.234080 10.375697 6.482780 1.162331 9.088855 20 C 5.617026 7.854548 2.461083 5.390125 6.837882 21 C 6.532493 8.786127 3.730599 4.829831 7.710074 22 C 7.256511 9.507051 4.874953 3.508159 8.325488 23 C 7.178995 9.386486 5.085958 2.591288 8.153346 24 C 6.353607 8.517318 4.248167 3.509500 7.328912 25 C 5.520175 7.712420 2.867505 4.831651 6.630013 26 C 4.026894 4.366232 4.423737 11.341230 4.654987 27 C 4.401365 4.470754 5.181132 11.509712 4.777738 28 C 5.487561 5.048503 6.530434 12.823739 5.627073 29 C 6.179152 5.509482 7.204391 13.913099 6.302358 30 C 5.919158 5.420656 6.684940 13.783886 6.209287 31 C 4.911711 4.869174 5.359638 12.563991 5.435413 32 H 2.099964 2.150013 6.343746 9.637460 1.081812 33 H 3.230455 2.148390 6.153132 12.272738 3.145201 34 H 3.239207 5.016519 1.915227 8.159880 4.374946 35 H 5.082501 6.127468 3.320759 10.942017 6.139299 36 H 6.885771 8.919588 3.349169 7.712392 8.186267 37 H 6.903030 9.112932 4.071766 5.633644 8.106113 38 H 8.089217 10.321482 5.833797 3.489793 9.127110 39 H 6.612121 8.660291 4.888195 3.492683 7.465580 40 H 5.106338 7.190762 2.519940 5.646308 6.192275 41 H 4.190405 4.534433 4.924464 10.702247 4.578459 42 H 7.126990 6.235598 8.277837 14.915010 7.128080 43 H 6.715601 6.093718 7.445779 14.696239 6.979254 44 H 3.257742 3.958138 4.082525 10.968939 4.115929 45 H 2.515382 4.185040 2.759196 9.212355 3.745355 46 H 5.631210 6.950428 2.986331 9.629681 6.655984 47 H 6.631673 7.912927 3.468294 10.537644 7.735495 48 H 6.078905 6.931774 4.176431 11.319063 6.977636 11 12 13 14 15 11 C 0.000000 12 C 2.521871 0.000000 13 C 3.376541 1.552397 0.000000 14 C 4.787702 2.542295 1.564006 0.000000 15 C 5.880986 3.914509 2.559521 1.532902 0.000000 16 C 5.443590 2.965455 2.519293 1.503169 2.479273 17 C 7.205457 4.782392 4.812476 3.912269 4.669825 18 C 6.664826 4.379519 4.265426 3.667798 4.343455 19 C 10.365994 8.961031 8.922407 8.914773 9.256524 20 C 7.379215 5.359545 5.278035 4.930211 5.474255 21 C 8.372944 6.405188 6.524655 6.142685 6.763633 22 C 9.251401 7.484130 7.590640 7.340285 7.878859 23 C 9.248108 7.672089 7.623010 7.538119 7.927630 24 C 8.357990 6.825603 6.590680 6.593847 6.867439 25 C 7.381006 5.626831 5.335146 5.232168 5.557862 26 C 3.298513 2.514215 1.523577 2.534635 2.995327 27 C 3.715542 3.581480 2.532380 3.619859 3.661987 28 C 4.379193 4.721706 3.806811 4.767106 4.655395 29 C 4.687712 5.080768 4.350507 5.121816 5.094901 30 C 4.358258 4.392346 3.848281 4.420287 4.636209 31 C 3.667635 3.108357 2.562043 3.123455 3.614983 32 H 3.129842 4.455190 5.212031 6.625423 7.624776 33 H 1.081178 2.857385 3.579655 4.861535 5.901360 34 H 4.378965 2.657121 1.921961 2.475972 3.068858 35 H 4.904643 2.737497 2.167647 1.093602 2.154212 36 H 8.124708 5.740388 5.871775 4.948579 5.669387 37 H 8.619701 6.560823 6.817924 6.309392 7.041055 38 H 10.091695 8.347261 8.553591 8.271849 8.857518 39 H 8.604028 7.281117 6.931220 7.069759 7.210099 40 H 6.826530 5.136089 4.615968 4.607003 4.786423 41 H 4.003456 3.821817 2.723782 3.860114 3.813780 42 H 5.520009 6.128683 5.434352 6.172797 6.059308 43 H 5.007386 5.073219 4.697539 5.095315 5.349520 44 H 2.723467 1.091316 2.188169 2.813052 4.223481 45 H 3.300827 1.091453 2.176489 2.731045 4.174187 46 H 6.060771 4.218440 2.781334 2.167862 1.092443 47 H 6.834325 4.708121 3.511275 2.170684 1.092973 48 H 5.862043 4.237242 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735481 6.607680 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719644 3.026246 2.501490 3.716134 1.402242 22 C 5.975443 4.403589 3.772379 2.451177 2.423296 23 C 6.322856 5.203690 4.267625 1.428957 2.798838 24 C 5.540657 4.941973 3.762319 2.451604 2.423591 25 C 4.157490 3.762154 2.485095 3.717190 1.401621 26 C 3.860761 6.240898 5.750921 10.286364 6.758526 27 C 4.869058 7.231765 6.548129 10.520070 7.364668 28 C 6.123421 8.524276 7.900751 11.855020 8.744371 29 C 6.573608 8.983661 8.547366 12.904733 9.541987 30 C 5.868580 8.213061 7.959340 12.724443 9.089802 31 C 4.527046 6.851256 6.606909 11.483765 7.761480 32 H 6.758532 7.930712 7.043820 8.882594 7.136760 33 H 5.722538 7.619961 7.213240 11.281432 8.075560 34 H 2.430956 4.179085 3.163856 7.097583 3.775254 35 H 2.118737 4.261010 4.330079 9.797715 5.699552 36 H 3.489918 1.080586 2.214890 6.603706 2.938923 37 H 4.826185 2.738209 2.728271 4.581821 2.162382 38 H 6.863468 5.067060 4.646696 2.673227 3.406842 39 H 6.182876 5.881433 4.632026 2.674418 3.407154 40 H 3.778454 4.032855 2.685236 4.591847 2.151397 41 H 4.886262 7.128789 6.269240 9.755600 6.899046 42 H 7.638088 10.050612 9.624049 13.922550 10.612539 43 H 6.513909 8.773874 8.661447 13.618663 9.866636 44 H 3.379839 5.135995 5.003895 9.876004 6.124077 45 H 2.551910 3.918833 3.530727 8.121780 4.475400 46 H 2.763979 4.793457 4.183916 8.566036 5.079268 47 H 2.689684 4.480807 4.392784 9.428151 5.578143 48 H 3.434282 5.703985 5.399763 10.234437 6.521948 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426822 1.400862 0.000000 25 C 2.414528 2.788912 2.410298 1.385654 0.000000 26 C 8.032244 9.073193 9.026369 7.917275 6.706588 27 C 8.697550 9.605097 9.358695 8.136149 7.051335 28 C 10.080344 10.988209 10.717690 9.473461 8.413027 29 C 10.841520 11.849038 11.704908 10.515444 9.373692 30 C 10.323875 11.431265 11.449935 10.355114 9.124467 31 C 8.970076 10.101221 10.181090 9.138490 7.876140 32 H 7.917228 8.365084 8.089116 7.319534 6.812188 33 H 9.096717 10.059795 10.113536 9.206234 8.149366 34 H 5.106738 6.000207 5.844639 4.726421 3.533593 35 H 6.800752 8.070075 8.397957 7.541054 6.166347 36 H 2.928520 4.248985 5.272020 5.286246 4.290058 37 H 1.085087 2.132821 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158353 3.409018 3.873519 39 H 3.873716 3.409324 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394010 2.142933 1.084233 41 H 8.249599 9.042498 8.664810 7.390227 6.406722 42 H 11.918932 12.915460 12.742527 11.532544 10.412703 43 H 11.054209 12.213808 12.315567 11.266716 10.003453 44 H 7.090850 8.248145 8.557971 7.779330 6.543239 45 H 5.418952 6.518606 6.814161 6.092898 4.902411 46 H 6.434520 7.421077 7.300053 6.144434 4.914844 47 H 6.773553 7.929202 8.084591 7.121571 5.810533 48 H 7.826556 8.928639 8.928148 7.816270 6.534867 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395957 2.380279 2.723385 2.395500 1.384939 32 H 5.626311 5.611802 6.434424 7.199641 7.211711 33 H 3.139099 3.651136 4.059757 4.058450 3.593009 34 H 3.193686 3.609097 4.993778 5.875527 5.632160 35 H 2.761126 4.038796 4.995882 5.052049 4.099009 36 H 7.294957 8.307920 9.595262 10.023948 9.208581 37 H 8.336522 9.142938 10.512578 11.159993 10.517929 38 H 10.052522 10.629919 12.015178 12.846570 12.382702 39 H 8.139610 8.173581 9.456795 10.591378 10.572992 40 H 5.885301 6.113579 7.452942 8.462796 8.305594 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411440 3.870182 3.380227 2.164331 1.084430 44 H 2.738363 3.986808 4.924686 4.980570 4.046575 45 H 3.459716 4.486824 5.711445 6.134234 5.429872 46 H 3.321293 3.651948 4.734083 5.439961 5.222890 47 H 4.004647 4.723698 5.636633 5.958200 5.404406 48 H 2.663040 3.187350 3.924802 4.234176 3.847354 31 32 33 34 35 31 C 0.000000 32 H 6.474736 0.000000 33 H 3.096641 4.161173 0.000000 34 H 4.431781 5.006264 4.955060 0.000000 35 H 2.827929 7.117711 4.774109 3.479570 0.000000 36 H 7.848876 8.734543 8.544514 5.221370 5.204331 37 H 9.140930 8.379627 9.278429 5.636652 6.814502 38 H 11.036705 9.124250 10.903826 7.024766 8.939321 39 H 9.433601 7.367296 9.477118 5.013452 8.079081 40 H 7.116500 6.442513 7.555985 2.745175 5.623868 41 H 3.368759 5.269162 4.209916 3.169421 4.519594 42 H 3.389588 7.981362 4.825464 6.929591 6.059129 43 H 2.135596 8.002026 4.102809 6.553201 4.570973 44 H 2.802977 5.152989 2.684237 3.639716 2.561259 45 H 4.102921 4.594125 3.789910 2.552691 3.023438 46 H 4.246935 7.399136 6.235512 2.645291 3.062039 47 H 4.425975 8.583118 6.822670 3.878723 2.513590 48 H 3.064515 7.871963 5.722039 3.742020 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306244 0.000000 38 H 4.708678 2.457353 0.000000 39 H 6.300845 4.958543 4.304358 0.000000 40 H 4.762378 4.299319 4.957738 2.473261 0.000000 41 H 8.205808 8.805900 10.089067 7.325676 5.423859 42 H 11.086977 12.243173 13.918261 11.567076 9.481694 43 H 9.720078 11.164944 13.133948 11.536927 9.226439 44 H 6.026928 7.105291 9.057712 8.292735 6.097807 45 H 4.824240 5.524303 7.339408 6.662779 4.587172 46 H 5.804911 6.869983 8.446138 6.371969 4.036487 47 H 5.371503 6.958574 8.857946 7.541249 5.154875 48 H 6.700666 8.106390 9.918053 8.081845 5.697025 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953017 2.522813 0.000000 44 H 4.472758 5.980395 4.525143 0.000000 45 H 4.562841 7.193157 6.080594 1.772827 0.000000 46 H 3.490854 6.395501 6.058336 4.762405 4.401566 47 H 4.892012 6.872575 5.984581 4.908073 4.821360 48 H 3.550089 5.131429 4.545191 4.413757 4.734835 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305669 0.0724291 0.0656209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9869494584 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" 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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1009. Iteration 1 A*A^-1 deviation from orthogonality is 3.40D-15 for 2955 2793. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1009. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3103 757. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 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 -0.000000030 0.000000030 -0.000000123 2 9 0.000000219 0.000000693 0.000000413 3 9 0.000000128 0.000000840 0.000000165 4 8 0.000000024 0.000000126 0.000000005 5 7 0.000000170 -0.000000099 0.000000592 6 7 0.000000165 -0.000000170 0.000000361 7 7 0.000000565 -0.000000078 0.000000891 8 7 -0.000000080 -0.000000121 -0.000000274 9 7 -0.000000446 -0.000001491 -0.000000801 10 6 0.000000282 -0.000000157 0.000000603 11 6 0.000000311 0.000000054 0.000000703 12 6 0.000000141 0.000000128 0.000000359 13 6 -0.000000003 0.000000282 0.000000057 14 6 -0.000000020 0.000000352 -0.000000072 15 6 -0.000000085 0.000000548 -0.000000273 16 6 -0.000000018 0.000000105 -0.000000064 17 6 -0.000000201 -0.000000281 -0.000000198 18 6 -0.000000153 -0.000000261 -0.000000384 19 6 -0.000000334 -0.000001325 -0.000000648 20 6 -0.000000191 -0.000000617 -0.000000362 21 6 -0.000000232 -0.000000814 -0.000000364 22 6 -0.000000317 -0.000001068 -0.000000503 23 6 -0.000000293 -0.000001074 -0.000000604 24 6 -0.000000243 -0.000000831 -0.000000533 25 6 -0.000000276 -0.000000564 -0.000000520 26 6 0.000000101 0.000000524 0.000000218 27 6 0.000000068 0.000000588 0.000000158 28 6 0.000000128 0.000000813 0.000000258 29 6 0.000000217 0.000000998 0.000000366 30 6 0.000000237 0.000000967 0.000000421 31 6 0.000000222 0.000000709 0.000000391 32 1 0.000000247 -0.000000435 0.000000628 33 1 0.000000316 0.000000344 0.000000691 34 1 -0.000000032 -0.000000053 -0.000000084 35 1 0.000000041 0.000000453 0.000000063 36 1 -0.000000158 -0.000000381 -0.000000312 37 1 -0.000000189 -0.000000836 -0.000000345 38 1 -0.000000293 -0.000001249 -0.000000517 39 1 -0.000000324 -0.000000819 -0.000000645 40 1 -0.000000223 -0.000000387 -0.000000471 41 1 0.000000045 0.000000420 0.000000034 42 1 0.000000242 0.000001191 0.000000426 43 1 0.000000292 0.000001115 0.000000531 44 1 0.000000220 0.000000242 0.000000472 45 1 0.000000155 -0.000000098 0.000000279 46 1 -0.000000165 0.000000404 -0.000000381 47 1 -0.000000161 0.000000565 -0.000000389 48 1 -0.000000071 0.000000718 -0.000000215 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001491 RMS 0.000000479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000167 RMS 0.000000034 Search for a local minimum. Step number 52 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 52 DE= 4.55D-13 DEPred=-9.62D-12 R=-4.73D-02 Trust test=-4.73D-02 RLast= 6.82D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 0 0 0 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00202 0.00317 0.00327 0.00410 0.00713 Eigenvalues --- 0.00905 0.00952 0.01287 0.01417 0.01644 Eigenvalues --- 0.01804 0.01905 0.02040 0.02075 0.02078 Eigenvalues --- 0.02139 0.02148 0.02169 0.02185 0.02193 Eigenvalues --- 0.02200 0.02211 0.02219 0.02234 0.02238 Eigenvalues --- 0.02248 0.02262 0.02272 0.02294 0.02400 Eigenvalues --- 0.02443 0.02499 0.03187 0.04537 0.04754 Eigenvalues --- 0.04863 0.05011 0.05416 0.05540 0.05597 Eigenvalues --- 0.05722 0.05873 0.06327 0.06727 0.07270 Eigenvalues --- 0.07397 0.08508 0.08634 0.09780 0.12674 Eigenvalues --- 0.15002 0.15345 0.15755 0.15882 0.15954 Eigenvalues --- 0.15978 0.16001 0.16001 0.16007 0.16008 Eigenvalues --- 0.16023 0.16049 0.16143 0.16833 0.18043 Eigenvalues --- 0.19040 0.19402 0.20670 0.21653 0.22102 Eigenvalues --- 0.22229 0.22896 0.23101 0.23446 0.23845 Eigenvalues --- 0.24248 0.24522 0.24770 0.24926 0.24997 Eigenvalues --- 0.25058 0.25274 0.25741 0.26043 0.26642 Eigenvalues --- 0.27462 0.28114 0.29511 0.29898 0.30667 Eigenvalues --- 0.32395 0.33454 0.34457 0.34499 0.34559 Eigenvalues --- 0.34670 0.34693 0.34819 0.34926 0.35341 Eigenvalues --- 0.35419 0.35454 0.35469 0.35494 0.35508 Eigenvalues --- 0.35663 0.35877 0.35980 0.36549 0.36844 Eigenvalues --- 0.39682 0.40652 0.41290 0.41922 0.42428 Eigenvalues --- 0.42961 0.43933 0.45503 0.45834 0.46718 Eigenvalues --- 0.46907 0.46986 0.47354 0.47683 0.47718 Eigenvalues --- 0.48093 0.48387 0.49294 0.51206 0.52062 Eigenvalues --- 0.52686 0.54037 0.54331 0.56534 0.59544 Eigenvalues --- 0.62976 0.68105 1.26504 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-2.27385735D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.02094385D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002089 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 -0.00000 0.00000 -0.00000 -0.00000 3.27903 R2 3.23777 -0.00000 0.00000 -0.00000 -0.00000 3.23777 R3 2.55707 0.00000 0.00000 -0.00000 -0.00000 2.55707 R4 2.53667 0.00000 0.00000 0.00000 0.00000 2.53667 R5 2.64916 0.00000 0.00000 0.00000 0.00000 2.64916 R6 1.84578 0.00000 0.00000 -0.00000 -0.00000 1.84578 R7 2.54818 -0.00000 0.00000 -0.00000 -0.00000 2.54818 R8 2.54156 0.00000 0.00000 -0.00000 -0.00000 2.54156 R9 2.72919 0.00000 0.00000 0.00000 0.00000 2.72919 R10 2.49586 0.00000 0.00000 0.00000 0.00000 2.49586 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49618 0.00000 0.00000 0.00000 0.00000 2.49618 R13 2.46433 -0.00000 0.00000 0.00000 0.00000 2.46433 R14 2.60306 0.00000 0.00000 -0.00000 -0.00000 2.60306 R15 2.19649 -0.00000 0.00000 0.00000 0.00000 2.19649 R16 2.04433 -0.00000 0.00000 -0.00000 -0.00000 2.04433 R17 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R18 2.93360 -0.00000 0.00000 0.00000 0.00000 2.93360 R19 2.06229 0.00000 0.00000 -0.00000 -0.00000 2.06229 R20 2.06255 -0.00000 0.00000 -0.00000 -0.00000 2.06255 R21 2.95554 -0.00000 0.00000 -0.00000 -0.00000 2.95554 R22 2.87914 -0.00000 0.00000 -0.00000 -0.00000 2.87914 R23 2.89676 -0.00000 0.00000 0.00000 0.00000 2.89676 R24 2.84058 -0.00000 0.00000 0.00000 0.00000 2.84058 R25 2.06661 0.00000 0.00000 0.00000 0.00000 2.06661 R26 2.06442 -0.00000 0.00000 0.00000 0.00000 2.06442 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06500 -0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59094 0.00000 0.00000 0.00000 0.00000 2.59095 R30 2.04201 -0.00000 0.00000 -0.00000 -0.00000 2.04201 R31 2.77577 0.00000 0.00000 0.00000 0.00000 2.77577 R32 2.70034 0.00000 0.00000 -0.00000 -0.00000 2.70034 R33 2.64985 0.00000 0.00000 0.00000 0.00000 2.64985 R34 2.64868 0.00000 0.00000 -0.00000 -0.00000 2.64868 R35 2.61651 0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05052 -0.00000 0.00000 -0.00000 -0.00000 2.05052 R37 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R38 2.04967 0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64725 0.00000 0.00000 -0.00000 -0.00000 2.64725 R40 2.61851 0.00000 0.00000 0.00000 0.00000 2.61851 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 2.63625 -0.00000 0.00000 -0.00000 -0.00000 2.63625 R44 2.63798 -0.00000 0.00000 -0.00000 -0.00000 2.63798 R45 2.61936 -0.00000 0.00000 -0.00000 -0.00000 2.61936 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61876 0.00000 0.00000 0.00000 0.00000 2.61876 R48 2.62818 0.00000 0.00000 -0.00000 -0.00000 2.62818 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61715 0.00000 0.00000 0.00000 0.00000 2.61715 R51 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56465 0.00000 0.00000 0.00000 0.00000 1.56465 A2 1.85758 0.00000 0.00000 0.00000 0.00000 1.85758 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.11036 0.00000 0.00000 -0.00000 -0.00000 2.11036 A5 2.25826 0.00000 0.00000 0.00000 0.00000 2.25826 A6 1.78747 0.00000 0.00000 0.00000 0.00000 1.78747 A7 1.78454 -0.00000 0.00000 0.00000 0.00000 1.78454 A8 1.96018 -0.00000 0.00000 0.00000 0.00000 1.96018 A9 2.01053 0.00000 0.00000 -0.00000 -0.00000 2.01053 A10 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A11 2.15121 -0.00000 0.00000 0.00000 0.00000 2.15121 A12 1.92827 0.00000 0.00000 0.00000 0.00000 1.92827 A13 2.14580 -0.00000 0.00000 -0.00000 -0.00000 2.14580 A14 2.20906 -0.00000 0.00000 0.00000 0.00000 2.20906 A15 1.96613 -0.00000 0.00000 -0.00000 -0.00000 1.96613 A16 1.90001 0.00000 0.00000 0.00000 0.00000 1.90001 A17 1.85811 0.00000 0.00000 -0.00000 -0.00000 1.85811 A18 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A19 1.91261 0.00000 0.00000 -0.00000 -0.00000 1.91261 A20 1.89580 -0.00000 0.00000 0.00000 0.00000 1.89580 A21 1.91772 -0.00000 0.00000 -0.00000 -0.00000 1.91772 A22 1.92664 -0.00000 0.00000 0.00000 0.00000 1.92664 A23 1.87161 0.00000 0.00000 -0.00000 -0.00000 1.87161 A24 1.90814 0.00000 0.00000 0.00000 0.00000 1.90814 A25 1.91361 -0.00000 0.00000 0.00000 0.00000 1.91361 A26 1.92589 -0.00000 0.00000 -0.00000 -0.00000 1.92589 A27 1.94557 -0.00000 0.00000 0.00000 0.00000 1.94557 A28 1.92735 0.00000 0.00000 0.00000 0.00000 1.92735 A29 1.88481 0.00000 0.00000 0.00000 0.00000 1.88481 A30 1.91094 -0.00000 0.00000 -0.00000 -0.00000 1.91094 A31 1.90346 0.00000 0.00000 -0.00000 -0.00000 1.90346 A32 1.89059 0.00000 0.00000 -0.00000 -0.00000 1.89059 A33 1.92333 0.00000 0.00000 0.00000 0.00000 1.92333 A34 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A35 1.93064 -0.00000 0.00000 0.00000 0.00000 1.93064 A36 1.89681 0.00000 0.00000 -0.00000 -0.00000 1.89681 A37 1.89567 0.00000 0.00000 0.00000 0.00000 1.89567 A38 1.88984 0.00000 0.00000 -0.00000 -0.00000 1.88984 A39 1.98237 0.00000 0.00000 0.00000 0.00000 1.98237 A40 2.14282 0.00000 0.00000 -0.00000 -0.00000 2.14282 A41 2.15772 -0.00000 0.00000 0.00000 0.00000 2.15772 A42 1.92753 -0.00000 0.00000 -0.00000 -0.00000 1.92753 A43 2.10675 0.00000 0.00000 -0.00000 -0.00000 2.10674 A44 2.24865 0.00000 0.00000 0.00000 0.00000 2.24865 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08828 -0.00000 0.00000 0.00000 0.00000 2.08828 A47 2.20485 0.00000 0.00000 -0.00000 -0.00000 2.20485 A48 2.11523 0.00000 0.00000 0.00000 0.00000 2.11523 A49 2.09293 -0.00000 0.00000 0.00000 0.00000 2.09293 A50 2.07503 0.00000 0.00000 -0.00000 -0.00000 2.07503 A51 2.10856 -0.00000 0.00000 0.00000 0.00000 2.10856 A52 2.09844 -0.00000 0.00000 0.00000 0.00000 2.09844 A53 2.07604 0.00000 0.00000 -0.00000 -0.00000 2.07604 A54 2.09029 0.00000 0.00000 0.00000 0.00000 2.09029 A55 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A56 2.09297 -0.00000 0.00000 -0.00000 -0.00000 2.09297 A57 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09377 A58 2.09562 0.00000 0.00000 0.00000 0.00000 2.09562 A59 2.09378 -0.00000 0.00000 -0.00000 -0.00000 2.09378 A60 2.09023 -0.00000 0.00000 -0.00000 -0.00000 2.09023 A61 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A62 2.09994 -0.00000 0.00000 -0.00000 -0.00000 2.09994 A63 2.10844 -0.00000 0.00000 0.00000 0.00000 2.10844 A64 2.08255 -0.00000 0.00000 0.00000 0.00000 2.08255 A65 2.09216 0.00000 0.00000 -0.00000 -0.00000 2.09216 A66 2.09985 0.00000 0.00000 0.00000 0.00000 2.09985 A67 2.14042 -0.00000 0.00000 -0.00000 -0.00000 2.14042 A68 2.04281 0.00000 0.00000 0.00000 0.00000 2.04281 A69 2.09460 0.00000 0.00000 0.00000 0.00000 2.09460 A70 2.08652 0.00000 0.00000 0.00000 0.00000 2.08652 A71 2.10207 -0.00000 0.00000 -0.00000 -0.00000 2.10207 A72 2.07032 -0.00000 0.00000 -0.00000 -0.00000 2.07032 A73 2.07625 0.00000 0.00000 0.00000 0.00000 2.07626 A74 2.13661 -0.00000 0.00000 -0.00000 -0.00000 2.13661 A75 2.06268 -0.00000 0.00000 0.00000 0.00000 2.06268 A76 2.10028 0.00000 0.00000 0.00000 0.00000 2.10028 A77 2.12022 -0.00000 0.00000 -0.00000 -0.00000 2.12022 A78 2.08244 -0.00000 0.00000 -0.00000 -0.00000 2.08244 A79 2.11981 -0.00000 0.00000 -0.00000 -0.00000 2.11981 A80 2.08094 0.00000 0.00000 0.00000 0.00000 2.08094 A81 2.08299 -0.00000 0.00000 -0.00000 -0.00000 2.08299 A82 2.05295 0.00000 0.00000 0.00000 0.00000 2.05295 A83 2.14724 -0.00000 0.00000 -0.00000 -0.00000 2.14724 A84 3.14101 0.00000 0.00000 -0.00000 -0.00000 3.14101 A85 3.14243 0.00000 0.00000 0.00000 0.00000 3.14243 D1 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D2 3.11764 -0.00000 0.00000 -0.00000 -0.00000 3.11764 D3 0.00680 0.00000 0.00000 0.00000 0.00000 0.00680 D4 -3.11240 0.00000 0.00000 -0.00000 -0.00000 -3.11241 D5 1.26821 0.00000 0.00000 0.00000 0.00000 1.26821 D6 -0.83759 -0.00000 0.00000 0.00000 0.00000 -0.83759 D7 -2.93621 0.00000 0.00000 0.00000 0.00000 -2.93621 D8 0.00279 0.00000 0.00000 0.00000 0.00000 0.00279 D9 3.11014 0.00000 0.00000 0.00000 0.00000 3.11014 D10 -0.00386 -0.00000 0.00000 -0.00000 -0.00000 -0.00386 D11 -3.13549 -0.00000 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0.00000 0.00106 D121 3.13842 0.00000 0.00000 0.00000 0.00000 3.13842 D122 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D123 -0.00389 0.00000 0.00000 0.00000 0.00000 -0.00389 D124 3.14058 -0.00000 0.00000 -0.00000 -0.00000 3.14058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000124 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-9.100089D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963930 7.975234 6.692538 2 9 0 -2.001262 10.812197 2.800646 3 9 0 2.380787 9.369807 -0.041612 4 8 0 1.081694 8.427957 4.472778 5 7 0 1.113063 11.199951 5.092890 6 7 0 2.115472 10.928005 5.952835 7 7 0 2.702500 12.609286 4.559577 8 7 0 -0.488441 7.381190 6.490048 9 7 0 3.763522 4.213867 11.973991 10 6 0 3.041953 11.797871 5.593185 11 6 0 1.480436 12.199209 4.271078 12 6 0 -0.110829 10.433501 5.113687 13 6 0 -0.055748 9.193711 4.181044 14 6 0 -1.351872 8.340595 4.376922 15 6 0 -1.362352 7.116078 3.454840 16 6 0 -1.474214 7.892842 5.806631 17 6 0 -2.183561 7.277736 8.049043 18 6 0 -0.863940 7.032998 7.768804 19 6 0 2.979741 4.694534 11.262892 20 6 0 0.123598 6.439556 8.679948 21 6 0 -0.114775 6.363647 10.059694 22 6 0 0.815692 5.790159 10.909669 23 6 0 2.015254 5.284745 10.389202 24 6 0 2.268880 5.362439 9.013683 25 6 0 1.328766 5.935269 8.172202 26 6 0 0.065413 9.648017 2.731832 27 6 0 1.181925 9.294127 1.974003 28 6 0 1.294463 9.726220 0.661786 29 6 0 0.328216 10.510799 0.052514 30 6 0 -0.790364 10.871020 0.796337 31 6 0 -0.900857 10.438657 2.107409 32 1 0 3.995473 11.851800 6.101327 33 1 0 0.834205 12.593221 3.499012 34 1 0 0.907116 7.988422 5.327388 35 1 0 -2.211778 8.973384 4.140055 36 1 0 -2.733604 7.070140 8.955698 37 1 0 -1.028480 6.771448 10.479520 38 1 0 0.624278 5.738268 11.976020 39 1 0 3.197562 4.971631 8.611800 40 1 0 1.519910 5.989503 7.106329 41 1 0 1.956950 8.682328 2.418510 42 1 0 0.450732 10.829924 -0.976326 43 1 0 -1.578966 11.482783 0.372260 44 1 0 -0.940221 11.085500 4.834442 45 1 0 -0.254946 10.108842 6.145721 46 1 0 -0.479323 6.499206 3.636942 47 1 0 -2.254903 6.511471 3.634827 48 1 0 -1.362593 7.423915 2.406345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911406 0.000000 3 F 8.709742 5.418604 0.000000 4 O 4.636741 4.240900 4.791079 0.000000 5 N 5.438708 3.886354 5.596397 2.840681 0.000000 6 N 5.921684 5.186251 6.199336 3.083749 1.348438 7 N 7.624460 5.333736 5.636369 4.485315 2.190196 8 N 2.553808 5.260430 7.406055 2.762323 4.370332 9 N 9.343459 12.685461 13.148018 9.012156 10.157748 10 C 7.203594 5.848405 6.171189 4.056383 2.080486 11 C 6.592255 4.025940 5.235975 3.797633 1.344936 12 C 4.083630 3.011196 5.823804 2.419728 1.444226 13 C 4.031106 2.882710 4.878374 1.401878 2.494510 14 C 2.845047 3.002527 5.874986 2.437019 3.842451 15 C 3.712935 3.807555 5.596031 2.954756 5.048654 16 C 1.735187 4.223311 7.158519 2.932265 4.259154 17 C 1.713355 6.330190 9.522012 4.977406 5.915263 18 C 2.540889 6.344953 8.774481 4.073720 5.332218 19 C 8.184030 11.569174 12.247805 7.977887 9.158267 20 C 3.980067 7.628972 9.473483 4.750997 6.042134 21 C 4.696024 8.720218 10.830568 6.075076 7.040352 22 C 6.069949 9.945468 11.627293 6.961487 7.949163 23 C 6.759906 10.211332 11.208176 6.764273 7.990903 24 C 6.292592 9.302462 9.903024 5.605947 7.126365 25 C 4.977761 7.982927 8.964906 4.467693 6.102914 26 C 5.259497 2.373014 3.623582 2.356324 3.013414 27 C 6.418112 3.622230 2.346423 2.646539 3.655730 28 C 7.587479 4.076257 1.342347 4.031676 4.673272 29 C 7.833086 3.615181 2.350270 4.944157 5.147456 30 C 6.919187 2.342432 3.607214 4.794723 4.710795 31 C 5.598940 1.353145 4.065700 3.683530 3.680834 32 H 7.988152 6.923590 6.819325 4.781734 3.122521 33 H 6.778661 3.420473 5.031732 4.284727 2.135278 34 H 4.104730 4.776692 5.736383 0.976743 3.226658 35 H 2.842042 2.284637 6.223756 3.354870 4.113400 36 H 2.448293 7.240440 10.601747 6.041253 6.839113 37 H 4.419989 8.731498 11.360845 6.578588 7.294767 38 H 6.767159 10.808594 12.676627 7.983878 8.800362 39 H 7.118228 9.742150 9.741284 5.792633 7.451163 40 H 4.921298 7.361789 7.953655 3.615756 5.600735 41 H 6.556094 4.511077 2.589297 2.247397 3.768671 42 H 8.866829 4.503122 2.594368 5.988346 6.116452 43 H 7.359819 2.554423 4.507282 5.764140 5.441631 44 H 4.149901 2.310158 6.143988 3.358791 2.072647 45 H 3.491402 3.838470 6.765822 2.722264 2.042161 46 H 4.205781 4.649471 5.472873 2.618297 5.172280 47 H 3.463368 4.388215 6.570837 3.938014 5.954073 48 H 4.608653 3.470421 4.877692 3.354516 5.254030 6 7 8 9 10 6 N 0.000000 7 N 2.261078 0.000000 8 N 4.432703 6.421978 0.000000 9 N 9.167880 11.250882 7.627893 0.000000 10 C 1.320751 1.357191 5.724955 9.937427 0.000000 11 C 2.201712 1.320922 5.658057 11.327533 2.085035 12 C 2.430045 3.599430 3.369505 10.037839 3.468639 13 C 3.295635 4.406514 2.967146 10.005782 4.286203 14 C 4.604418 5.890077 2.476141 10.045525 5.721691 15 C 5.732890 6.922341 3.169620 10.357284 6.774187 16 C 4.703130 6.422221 1.304069 8.888479 5.974159 17 C 6.016662 8.029656 2.305341 7.756307 7.332725 18 C 5.229313 7.356196 1.377481 6.858899 6.534013 19 C 8.234065 10.375673 6.482781 1.162331 9.088831 20 C 5.617017 7.854538 2.461083 5.390125 6.837868 21 C 6.532507 8.786144 3.730602 4.829831 7.710085 22 C 7.256520 9.507061 4.874955 3.508159 8.325494 23 C 7.178982 9.386465 5.085958 2.591288 8.153324 24 C 6.353570 8.517269 4.248165 3.509500 7.328863 25 C 5.520137 7.712373 2.867502 4.831652 6.629965 26 C 4.026906 4.366233 4.423736 11.341229 4.654998 27 C 4.401383 4.470752 5.181131 11.509711 4.777753 28 C 5.487581 5.048506 6.530433 12.823738 5.627091 29 C 6.179170 5.509491 7.204390 13.913098 6.302377 30 C 5.919172 5.420668 6.684939 13.783885 6.209304 31 C 4.911721 4.869183 5.359638 12.563991 5.435425 32 H 2.099964 2.150013 6.343732 9.637426 1.081812 33 H 3.230454 2.148390 6.153126 12.272723 3.145201 34 H 3.239206 5.016505 1.915226 8.159880 4.374938 35 H 5.082500 6.127472 3.320759 10.942018 6.139300 36 H 6.885771 8.919598 3.349169 7.712394 8.186268 37 H 6.903063 9.112974 4.071771 5.633643 8.106147 38 H 8.089239 10.321508 5.833800 3.489793 9.127132 39 H 6.612065 8.660217 4.888192 3.492684 7.465508 40 H 5.106275 7.190688 2.519935 5.646308 6.192202 41 H 4.190424 4.534425 4.924462 10.702246 4.578472 42 H 7.127009 6.235608 8.277835 14.915009 7.128101 43 H 6.715613 6.093732 7.445779 14.696239 6.979271 44 H 3.257739 3.958142 4.082530 10.968942 4.115929 45 H 2.515376 4.185040 2.759197 9.212358 3.745352 46 H 5.631215 6.950420 2.986334 9.629687 6.655984 47 H 6.631675 7.912923 3.468297 10.537650 7.735494 48 H 6.078912 6.931771 4.176433 11.319068 6.977640 11 12 13 14 15 11 C 0.000000 12 C 2.521872 0.000000 13 C 3.376534 1.552397 0.000000 14 C 4.787700 2.542295 1.564006 0.000000 15 C 5.880979 3.914509 2.559521 1.532902 0.000000 16 C 5.443590 2.965457 2.519293 1.503169 2.479273 17 C 7.205469 4.782404 4.812480 3.912269 4.669820 18 C 6.664827 4.379526 4.265428 3.667799 4.343455 19 C 10.365978 8.961032 8.922408 8.914775 9.256528 20 C 7.379210 5.359550 5.278037 4.930212 5.474256 21 C 8.372965 6.405210 6.524667 6.142689 6.763630 22 C 9.251415 7.484148 7.590650 7.340288 7.878858 23 C 9.248096 7.672091 7.623011 7.538121 7.927633 24 C 8.357952 6.825588 6.590671 6.593846 6.867447 25 C 7.380969 5.626814 5.335135 5.232166 5.557870 26 C 3.298507 2.514215 1.523577 2.534634 2.995325 27 C 3.715530 3.581480 2.532380 3.619858 3.661984 28 C 4.379184 4.721707 3.806811 4.767104 4.655391 29 C 4.687710 5.080768 4.350507 5.121815 5.094897 30 C 4.358262 4.392345 3.848281 4.420286 4.636206 31 C 3.667638 3.108356 2.562042 3.123455 3.614980 32 H 3.129842 4.455190 5.212035 6.625422 7.624778 33 H 1.081178 2.857386 3.579644 4.861531 5.901349 34 H 4.378951 2.657121 1.921961 2.475972 3.068860 35 H 4.904647 2.737497 2.167646 1.093602 2.154212 36 H 8.124724 5.740400 5.871779 4.948578 5.669380 37 H 8.619745 6.560860 6.817945 6.309399 7.041049 38 H 10.091724 8.347288 8.553606 8.271854 8.857514 39 H 8.603968 7.281090 6.931204 7.069756 7.210111 40 H 6.826467 5.136055 4.615945 4.606998 4.786437 41 H 4.003439 3.821819 2.723783 3.860112 3.813777 42 H 5.520008 6.128683 5.434352 6.172796 6.059304 43 H 5.007393 5.073218 4.697539 5.095315 5.349517 44 H 2.723473 1.091316 2.188170 2.813056 4.223484 45 H 3.300829 1.091452 2.176489 2.731043 4.174186 46 H 6.060761 4.218441 2.781335 2.167862 1.092443 47 H 6.834320 4.708121 3.511275 2.170683 1.092973 48 H 5.862036 4.237242 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735482 6.607681 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719646 3.026244 2.501491 3.716134 1.402242 22 C 5.975445 4.403587 3.772379 2.451177 2.423296 23 C 6.322857 5.203691 4.267626 1.428957 2.798839 24 C 5.540657 4.941976 3.762320 2.451604 2.423591 25 C 4.157489 3.762157 2.485095 3.717191 1.401621 26 C 3.860761 6.240901 5.750922 10.286364 6.758527 27 C 4.869056 7.231766 6.548128 10.520069 7.364668 28 C 6.123420 8.524276 7.900750 11.855018 8.744370 29 C 6.573607 8.983663 8.547366 12.904732 9.541987 30 C 5.868580 8.213064 7.959341 12.724442 9.089803 31 C 4.527047 6.851260 6.606911 11.483765 7.761481 32 H 6.758525 7.930707 7.043807 8.882562 7.136742 33 H 5.722540 7.619978 7.213245 11.281419 8.075559 34 H 2.430955 4.179087 3.163856 7.097583 3.775255 35 H 2.118737 4.261010 4.330079 9.797715 5.699552 36 H 3.489918 1.080586 2.214891 6.603708 2.938925 37 H 4.826189 2.738204 2.728272 4.581820 2.162382 38 H 6.863470 5.067057 4.646696 2.673227 3.406842 39 H 6.182874 5.881437 4.632027 2.674419 3.407154 40 H 3.778452 4.032859 2.685236 4.591847 2.151397 41 H 4.886261 7.128788 6.269239 9.755598 6.899045 42 H 7.638087 10.050613 9.624049 13.922548 10.612539 43 H 6.513910 8.773878 8.661449 13.618663 9.866638 44 H 3.379847 5.136012 5.003906 9.876007 6.124086 45 H 2.551912 3.918845 3.530735 8.121784 4.475407 46 H 2.763979 4.793451 4.183915 8.566042 5.079270 47 H 2.689683 4.480799 4.392782 9.428156 5.578144 48 H 3.434282 5.703981 5.399762 10.234442 6.521949 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426821 1.400862 0.000000 25 C 2.414528 2.788911 2.410298 1.385655 0.000000 26 C 8.032254 9.073202 9.026369 7.917265 6.706577 27 C 8.697560 9.605105 9.358694 8.136138 7.051323 28 C 10.080353 10.988216 10.717689 9.473450 8.413015 29 C 10.841530 11.849046 11.704908 10.515434 9.373682 30 C 10.323885 11.431274 11.449935 10.355105 9.124458 31 C 8.970087 10.101230 10.181091 9.138481 7.876131 32 H 7.917235 8.365085 8.089088 7.319477 6.812135 33 H 9.096741 10.059813 10.113526 9.206199 8.149332 34 H 5.106748 6.000215 5.844639 4.726411 3.533581 35 H 6.800755 8.070078 8.397957 7.541052 6.166344 36 H 2.928516 4.248983 5.272022 5.286251 4.290064 37 H 1.085087 2.132821 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158354 3.409018 3.873519 39 H 3.873716 3.409324 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394009 2.142933 1.084233 41 H 8.249608 9.042505 8.664809 7.390215 6.406709 42 H 11.918942 12.915468 12.742526 11.532534 10.412692 43 H 11.054220 12.213817 12.315567 11.266708 10.003444 44 H 7.090876 8.248166 8.557976 7.779320 6.543227 45 H 5.418977 6.518626 6.814165 6.092885 4.902396 46 H 6.434517 7.421075 7.300057 6.144444 4.914854 47 H 6.773545 7.929197 8.084595 7.121585 5.810547 48 H 7.826555 8.928639 8.928152 7.816277 6.534874 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395956 2.380279 2.723385 2.395500 1.384939 32 H 5.626324 5.611822 6.434450 7.199666 7.211732 33 H 3.139081 3.651107 4.059727 4.058430 3.593000 34 H 3.193685 3.609096 4.993778 5.875526 5.632160 35 H 2.761127 4.038796 4.995883 5.052050 4.099011 36 H 7.294960 8.307921 9.595262 10.023949 9.208585 37 H 8.336541 9.142955 10.512595 11.160011 10.517948 38 H 10.052536 10.629932 12.015190 12.846584 12.382716 39 H 8.139592 8.173562 9.456776 10.591360 10.572975 40 H 5.885279 6.113555 7.452920 8.462776 8.305575 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411440 3.870182 3.380227 2.164331 1.084429 44 H 2.738362 3.986807 4.924684 4.980567 4.046572 45 H 3.459715 4.486825 5.711446 6.134234 5.429871 46 H 3.321291 3.651945 4.734078 5.439957 5.222887 47 H 4.004645 4.723695 5.636628 5.958196 5.404402 48 H 2.663038 3.187347 3.924798 4.234172 3.847350 31 32 33 34 35 31 C 0.000000 32 H 6.474751 0.000000 33 H 3.096635 4.161173 0.000000 34 H 4.431781 5.006258 4.955043 0.000000 35 H 2.827930 7.117712 4.774115 3.479570 0.000000 36 H 7.848881 8.734539 8.544537 5.221371 5.204330 37 H 9.140950 8.379657 9.278477 5.636668 6.814509 38 H 11.036720 9.124267 10.903858 7.024778 8.939325 39 H 9.433584 7.367215 9.477061 5.013435 8.079077 40 H 7.116481 6.442435 7.555927 2.745147 5.623862 41 H 3.368759 5.269181 4.209884 3.169421 4.519594 42 H 3.389588 7.981390 4.825445 6.929591 6.059130 43 H 2.135596 8.002046 4.102809 6.553201 4.570975 44 H 2.802974 5.152988 2.684247 3.639717 2.561263 45 H 4.102919 4.594119 3.789916 2.552693 3.023434 46 H 4.246933 7.399139 6.235496 2.645295 3.062039 47 H 4.425973 8.583119 6.822662 3.878725 2.513589 48 H 3.064512 7.871970 5.722024 3.742023 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306231 0.000000 38 H 4.708673 2.457352 0.000000 39 H 6.300852 4.958543 4.304358 0.000000 40 H 4.762386 4.299319 4.957738 2.473261 0.000000 41 H 8.205808 8.805916 10.089079 7.325656 5.423834 42 H 11.086978 12.243191 13.918274 11.567058 9.481674 43 H 9.720082 11.164964 13.133963 11.536911 9.226421 44 H 6.026947 7.105332 9.057742 8.292712 6.097779 45 H 4.824253 5.524343 7.339437 6.662754 4.587139 46 H 5.804904 6.869976 8.446134 6.371983 4.036506 47 H 5.371493 6.958558 8.857936 7.541269 5.154900 48 H 6.700660 8.106386 9.918051 8.081854 5.697035 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953017 2.522812 0.000000 44 H 4.472758 5.980393 4.525140 0.000000 45 H 4.562843 7.193157 6.080591 1.772827 0.000000 46 H 3.490850 6.395496 6.058333 4.762408 4.401567 47 H 4.892009 6.872571 5.984578 4.908076 4.821359 48 H 3.550087 5.131424 4.545187 4.413758 4.734833 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305668 0.0724292 0.0656209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9870419862 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1664. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2269 259. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1664. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 2948 2771. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 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 -0.000000055 0.000000041 -0.000000035 2 9 0.000000199 0.000000699 0.000000399 3 9 0.000000090 0.000000868 0.000000183 4 8 0.000000020 0.000000124 -0.000000176 5 7 0.000000151 0.000000026 0.000000415 6 7 0.000000292 -0.000000282 0.000000683 7 7 0.000000157 -0.000000069 0.000000767 8 7 -0.000000094 -0.000000106 -0.000000240 9 7 -0.000000471 -0.000001476 -0.000000823 10 6 0.000000301 -0.000000315 0.000000493 11 6 0.000000399 0.000000256 0.000000706 12 6 0.000000279 0.000000051 0.000000290 13 6 0.000000157 0.000000326 0.000000194 14 6 0.000000038 0.000000252 -0.000000041 15 6 -0.000000151 0.000000505 -0.000000247 16 6 -0.000000142 0.000000071 -0.000000204 17 6 -0.000000080 -0.000000197 -0.000000379 18 6 -0.000000192 -0.000000442 -0.000000031 19 6 -0.000000112 -0.000001469 -0.000000470 20 6 -0.000000203 -0.000000539 -0.000000415 21 6 -0.000000244 -0.000000792 -0.000000563 22 6 -0.000000382 -0.000000975 -0.000000479 23 6 -0.000000431 -0.000001004 -0.000000606 24 6 -0.000000361 -0.000000792 -0.000000822 25 6 -0.000000275 -0.000000577 -0.000000436 26 6 0.000000156 0.000000532 0.000000184 27 6 0.000000148 0.000000545 0.000000127 28 6 0.000000111 0.000000826 0.000000186 29 6 0.000000247 0.000001010 0.000000383 30 6 0.000000253 0.000000949 0.000000448 31 6 0.000000108 0.000000782 0.000000244 32 1 0.000000282 -0.000000442 0.000000660 33 1 0.000000381 0.000000322 0.000000814 34 1 -0.000000092 -0.000000055 0.000000043 35 1 0.000000064 0.000000505 0.000000064 36 1 -0.000000123 -0.000000399 -0.000000289 37 1 -0.000000164 -0.000000801 -0.000000319 38 1 -0.000000263 -0.000001233 -0.000000471 39 1 -0.000000295 -0.000000878 -0.000000619 40 1 -0.000000230 -0.000000448 -0.000000451 41 1 0.000000021 0.000000439 0.000000066 42 1 0.000000254 0.000001182 0.000000444 43 1 0.000000287 0.000001108 0.000000543 44 1 0.000000225 0.000000219 0.000000453 45 1 0.000000098 -0.000000045 0.000000345 46 1 -0.000000139 0.000000424 -0.000000383 47 1 -0.000000152 0.000000556 -0.000000405 48 1 -0.000000066 0.000000716 -0.000000229 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001476 RMS 0.000000483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000303 RMS 0.000000054 Search for a local minimum. Step number 53 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 53 DE= -3.05D-11 DEPred=-9.10D-12 R= 3.35D+00 Trust test= 3.35D+00 RLast= 6.73D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 0 0 0 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00204 0.00296 0.00326 0.00408 0.00731 Eigenvalues --- 0.00906 0.00960 0.01291 0.01409 0.01643 Eigenvalues --- 0.01804 0.01907 0.02041 0.02075 0.02078 Eigenvalues --- 0.02139 0.02150 0.02170 0.02185 0.02193 Eigenvalues --- 0.02200 0.02210 0.02220 0.02235 0.02239 Eigenvalues --- 0.02248 0.02262 0.02272 0.02295 0.02406 Eigenvalues --- 0.02442 0.02499 0.03192 0.04541 0.04753 Eigenvalues --- 0.04895 0.05007 0.05425 0.05547 0.05600 Eigenvalues --- 0.05695 0.05910 0.06363 0.06725 0.07261 Eigenvalues --- 0.07413 0.08505 0.08630 0.09783 0.12663 Eigenvalues --- 0.14988 0.15344 0.15809 0.15884 0.15955 Eigenvalues --- 0.15978 0.16001 0.16001 0.16008 0.16008 Eigenvalues --- 0.16023 0.16049 0.16141 0.16830 0.18172 Eigenvalues --- 0.19031 0.19400 0.20600 0.21742 0.22113 Eigenvalues --- 0.22268 0.22898 0.23093 0.23447 0.23839 Eigenvalues --- 0.24237 0.24526 0.24769 0.24926 0.24997 Eigenvalues --- 0.25061 0.25270 0.25740 0.26063 0.26630 Eigenvalues --- 0.27439 0.28119 0.29510 0.29872 0.30655 Eigenvalues --- 0.32417 0.33467 0.34456 0.34503 0.34558 Eigenvalues --- 0.34672 0.34694 0.34816 0.34919 0.35340 Eigenvalues --- 0.35419 0.35457 0.35472 0.35494 0.35509 Eigenvalues --- 0.35663 0.35878 0.35981 0.36543 0.36916 Eigenvalues --- 0.39695 0.40751 0.41314 0.41972 0.42425 Eigenvalues --- 0.42943 0.43996 0.45505 0.45747 0.46710 Eigenvalues --- 0.46912 0.46988 0.47406 0.47680 0.47717 Eigenvalues --- 0.48095 0.48392 0.49244 0.51316 0.52074 Eigenvalues --- 0.52654 0.54042 0.54352 0.56544 0.59519 Eigenvalues --- 0.62880 0.68141 1.26554 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-5.09237259D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.03887492D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003037 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 0.00000 0.00000 0.00000 0.00000 3.27903 R2 3.23777 -0.00000 0.00000 0.00000 0.00000 3.23777 R3 2.55707 0.00000 0.00000 0.00000 0.00000 2.55707 R4 2.53667 -0.00000 0.00000 -0.00000 -0.00000 2.53667 R5 2.64916 -0.00000 0.00000 -0.00000 -0.00000 2.64916 R6 1.84578 0.00000 0.00000 0.00000 0.00000 1.84578 R7 2.54818 0.00000 0.00000 0.00000 0.00000 2.54818 R8 2.54156 -0.00000 0.00000 0.00000 0.00000 2.54156 R9 2.72919 -0.00000 0.00000 -0.00000 -0.00000 2.72919 R10 2.49586 0.00000 0.00000 -0.00000 -0.00000 2.49586 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49618 -0.00000 0.00000 -0.00000 -0.00000 2.49618 R13 2.46433 0.00000 0.00000 -0.00000 -0.00000 2.46433 R14 2.60306 0.00000 0.00000 0.00000 0.00000 2.60306 R15 2.19649 -0.00000 0.00000 -0.00000 -0.00000 2.19649 R16 2.04433 0.00000 0.00000 0.00000 0.00000 2.04433 R17 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R18 2.93360 0.00000 0.00000 -0.00000 -0.00000 2.93360 R19 2.06229 -0.00000 0.00000 0.00000 0.00000 2.06229 R20 2.06255 0.00000 0.00000 0.00000 0.00000 2.06255 R21 2.95554 0.00000 0.00000 0.00000 0.00000 2.95554 R22 2.87914 0.00000 0.00000 0.00000 0.00000 2.87914 R23 2.89676 0.00000 0.00000 -0.00000 -0.00000 2.89676 R24 2.84058 0.00000 0.00000 -0.00000 -0.00000 2.84058 R25 2.06661 0.00000 0.00000 -0.00000 -0.00000 2.06661 R26 2.06442 0.00000 0.00000 -0.00000 -0.00000 2.06442 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59095 -0.00000 0.00000 -0.00000 -0.00000 2.59094 R30 2.04201 -0.00000 0.00000 0.00000 0.00000 2.04201 R31 2.77577 -0.00000 0.00000 -0.00000 -0.00000 2.77577 R32 2.70034 0.00000 0.00000 0.00000 0.00000 2.70034 R33 2.64985 -0.00000 0.00000 -0.00000 -0.00000 2.64985 R34 2.64868 -0.00000 0.00000 0.00000 0.00000 2.64868 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05052 -0.00000 0.00000 0.00000 0.00000 2.05052 R37 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64725 0.00000 0.00000 0.00000 0.00000 2.64725 R40 2.61851 -0.00000 0.00000 -0.00000 -0.00000 2.61851 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 2.63625 0.00000 0.00000 0.00000 0.00000 2.63625 R44 2.63798 0.00000 0.00000 0.00000 0.00000 2.63798 R45 2.61936 0.00000 0.00000 0.00000 0.00000 2.61936 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61876 -0.00000 0.00000 -0.00000 -0.00000 2.61876 R48 2.62818 -0.00000 0.00000 -0.00000 -0.00000 2.62818 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61715 -0.00000 0.00000 -0.00000 -0.00000 2.61715 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56465 0.00000 0.00000 -0.00000 -0.00000 1.56465 A2 1.85758 -0.00000 0.00000 0.00000 0.00000 1.85758 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.11036 0.00000 0.00000 0.00000 0.00000 2.11036 A5 2.25826 -0.00000 0.00000 -0.00000 -0.00000 2.25826 A6 1.78747 -0.00000 0.00000 -0.00000 -0.00000 1.78747 A7 1.78454 0.00000 0.00000 0.00000 0.00000 1.78454 A8 1.96018 0.00000 0.00000 -0.00000 -0.00000 1.96018 A9 2.01053 0.00000 0.00000 0.00000 0.00000 2.01053 A10 2.12142 -0.00000 0.00000 -0.00000 -0.00000 2.12142 A11 2.15121 -0.00000 0.00000 -0.00000 -0.00000 2.15121 A12 1.92827 -0.00000 0.00000 0.00000 0.00000 1.92827 A13 2.14580 -0.00000 0.00000 -0.00000 -0.00000 2.14580 A14 2.20906 0.00000 0.00000 0.00000 0.00000 2.20906 A15 1.96613 0.00000 0.00000 0.00000 0.00000 1.96613 A16 1.90001 -0.00000 0.00000 -0.00000 -0.00000 1.90001 A17 1.85811 -0.00000 0.00000 0.00000 0.00000 1.85811 A18 1.92877 -0.00000 0.00000 -0.00000 -0.00000 1.92877 A19 1.91261 -0.00000 0.00000 0.00000 0.00000 1.91261 A20 1.89580 0.00000 0.00000 -0.00000 -0.00000 1.89580 A21 1.91772 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 0.000181 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.865400D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963925 7.975241 6.692538 2 9 0 -2.001262 10.812188 2.800645 3 9 0 2.380802 9.369826 -0.041604 4 8 0 1.081698 8.427953 4.472777 5 7 0 1.113052 11.199955 5.092890 6 7 0 2.115477 10.928004 5.952815 7 7 0 2.702464 12.609319 4.559581 8 7 0 -0.488440 7.381179 6.490044 9 7 0 3.763512 4.213851 11.973991 10 6 0 3.041943 11.797887 5.593167 11 6 0 1.480401 12.199234 4.271093 12 6 0 -0.110831 10.433493 5.113690 13 6 0 -0.055744 9.193706 4.181044 14 6 0 -1.351867 8.340586 4.376918 15 6 0 -1.362340 7.116068 3.454837 16 6 0 -1.474211 7.892834 5.806627 17 6 0 -2.183556 7.277746 8.049045 18 6 0 -0.863938 7.032997 7.768803 19 6 0 2.979734 4.694520 11.262892 20 6 0 0.123598 6.439553 8.679948 21 6 0 -0.114754 6.363692 10.059699 22 6 0 0.815710 5.790200 10.909675 23 6 0 2.015248 5.284735 10.389202 24 6 0 2.268854 5.362382 9.013676 25 6 0 1.328743 5.935217 8.172195 26 6 0 0.065418 9.648016 2.731834 27 6 0 1.181934 9.294134 1.974007 28 6 0 1.294475 9.726231 0.661792 29 6 0 0.328225 10.510808 0.052519 30 6 0 -0.790358 10.871021 0.796340 31 6 0 -0.900854 10.438654 2.107410 32 1 0 3.995470 11.851817 6.101295 33 1 0 0.834153 12.593255 3.499045 34 1 0 0.907121 7.988416 5.327387 35 1 0 -2.211774 8.973372 4.140048 36 1 0 -2.733597 7.070156 8.955702 37 1 0 -1.028439 6.771534 10.479529 38 1 0 0.624314 5.738346 11.976031 39 1 0 3.197517 4.971535 8.611789 40 1 0 1.519870 5.989415 7.106318 41 1 0 1.956961 8.682338 2.418514 42 1 0 0.450743 10.829937 -0.976320 43 1 0 -1.578961 11.482782 0.372263 44 1 0 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6.330182 9.522014 4.977404 5.915251 18 C 2.540889 6.344949 8.774483 4.073719 5.332217 19 C 8.184030 11.569174 12.247809 7.977889 9.158280 20 C 3.980067 7.628968 9.473486 4.750997 6.042137 21 C 4.696024 8.720200 10.830557 6.075061 7.040322 22 C 6.069950 9.945454 11.627284 6.961475 7.949141 23 C 6.759905 10.211331 11.208180 6.764275 7.990913 24 C 6.292590 9.302474 9.903042 5.605963 7.126408 25 C 4.977758 7.982939 8.964924 4.467712 6.102959 26 C 5.259493 2.373014 3.623582 2.356324 3.013409 27 C 6.418111 3.622230 2.346423 2.646539 3.655726 28 C 7.587478 4.076257 1.342347 4.031676 4.673265 29 C 7.833084 3.615181 2.350270 4.944157 5.147448 30 C 6.919182 2.342432 3.607214 4.794723 4.710787 31 C 5.598934 1.353145 4.065700 3.683530 3.680827 32 H 7.988153 6.923576 6.819284 4.781733 3.122521 33 H 6.778631 3.420459 5.031780 4.284760 2.135278 34 H 4.104729 4.776693 5.736383 0.976743 3.226667 35 H 2.842042 2.284635 6.223756 3.354869 4.113398 36 H 2.448294 7.240431 10.601749 6.041250 6.839098 37 H 4.419991 8.731467 11.360822 6.578561 7.294709 38 H 6.767160 10.808572 12.676610 7.983859 8.800322 39 H 7.118226 9.742172 9.741314 5.792662 7.451232 40 H 4.921294 7.361815 7.953689 3.615798 5.600814 41 H 6.556095 4.511077 2.589298 2.247397 3.768669 42 H 8.866827 4.503122 2.594367 5.988346 6.116443 43 H 7.359812 2.554423 4.507282 5.764140 5.441622 44 H 4.149874 2.310159 6.143991 3.358791 2.072646 45 H 3.491387 3.838475 6.765820 2.722263 2.042162 46 H 4.205791 4.649473 5.472882 2.618293 5.172283 47 H 3.463384 4.388217 6.570844 3.938012 5.954074 48 H 4.608662 3.470425 4.877698 3.354513 5.254031 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432716 6.421994 0.000000 9 N 9.167902 11.250920 7.627892 0.000000 10 C 1.320751 1.357191 5.724972 9.937464 0.000000 11 C 2.201712 1.320921 5.658068 11.327558 2.085035 12 C 2.430046 3.599429 3.369504 10.037839 3.468639 13 C 3.295628 4.406520 2.967147 10.005783 4.286201 14 C 4.604417 5.890081 2.476140 10.045524 5.721692 15 C 5.732884 6.922348 3.169617 10.357278 6.774186 16 C 4.703136 6.422225 1.304069 8.888479 5.974166 17 C 6.016664 8.029647 2.305341 7.756306 7.332725 18 C 5.229322 7.356202 1.377481 6.858898 6.534025 19 C 8.234086 10.375707 6.482780 1.162331 9.088865 20 C 5.617030 7.854552 2.461083 5.390125 6.837887 21 C 6.532486 8.786119 3.730598 4.829832 7.710067 22 C 7.256506 9.507046 4.874952 3.508159 8.325483 23 C 7.179001 9.386494 5.085958 2.591289 8.153355 24 C 6.353624 8.517340 4.248168 3.509501 7.328934 25 C 5.520192 7.712440 2.867506 4.831652 6.630034 26 C 4.026888 4.366232 4.423738 11.341231 4.654983 27 C 4.401357 4.470756 5.181133 11.509714 4.777733 28 C 5.487552 5.048504 6.530435 12.823741 5.627065 29 C 6.179144 5.509480 7.204391 13.913101 6.302350 30 C 5.919152 5.420652 6.684940 13.783887 6.209280 31 C 4.911706 4.869171 5.359638 12.563992 5.435408 32 H 2.099964 2.150013 6.343751 9.637473 1.081812 33 H 3.230455 2.148390 6.153134 12.272745 3.145201 34 H 3.239207 5.016526 1.915228 8.159882 4.374949 35 H 5.082501 6.127467 3.320759 10.942018 6.139298 36 H 6.885771 8.919584 3.349169 7.712391 8.186266 37 H 6.903013 9.112912 4.071763 5.633645 8.106095 38 H 8.089206 10.321469 5.833796 3.489794 9.127099 39 H 6.612146 8.660324 4.888197 3.492684 7.465612 40 H 5.106366 7.190795 2.519942 5.646309 6.192308 41 H 4.190396 4.534437 4.924465 10.702249 4.578455 42 H 7.126981 6.235595 8.277837 14.915012 7.128071 43 H 6.715595 6.093712 7.445779 14.696240 6.979247 44 H 3.257743 3.958136 4.082524 10.968939 4.115929 45 H 2.515384 4.185040 2.759196 9.212355 3.745357 46 H 5.631208 6.950433 2.986330 9.629680 6.655985 47 H 6.631672 7.912929 3.468294 10.537643 7.735495 48 H 6.078902 6.931776 4.176430 11.319062 6.977634 11 12 13 14 15 11 C 0.000000 12 C 2.521871 0.000000 13 C 3.376544 1.552397 0.000000 14 C 4.787704 2.542295 1.564006 0.000000 15 C 5.880989 3.914509 2.559521 1.532902 0.000000 16 C 5.443591 2.965453 2.519293 1.503169 2.479274 17 C 7.205452 4.782387 4.812475 3.912269 4.669827 18 C 6.664826 4.379517 4.265425 3.667798 4.343456 19 C 10.366001 8.961031 8.922408 8.914774 9.256523 20 C 7.379216 5.359543 5.278035 4.930211 5.474255 21 C 8.372934 6.405178 6.524649 6.142684 6.763635 22 C 9.251394 7.484122 7.590636 7.340284 7.878860 23 C 9.248114 7.672089 7.623010 7.538119 7.927629 24 C 8.358008 6.825610 6.590685 6.593848 6.867436 25 C 7.381023 5.626839 5.335151 5.232169 5.557860 26 C 3.298516 2.514215 1.523577 2.534635 2.995328 27 C 3.715548 3.581479 2.532380 3.619860 3.661988 28 C 4.379197 4.721706 3.806811 4.767106 4.655397 29 C 4.687714 5.080768 4.350507 5.121816 5.094903 30 C 4.358257 4.392346 3.848281 4.420287 4.636210 31 C 3.667634 3.108357 2.562043 3.123455 3.614984 32 H 3.129842 4.455190 5.212030 6.625423 7.624775 33 H 1.081178 2.857384 3.579661 4.861537 5.901365 34 H 4.378972 2.657121 1.921961 2.475972 3.068857 35 H 4.904642 2.737497 2.167647 1.093602 2.154212 36 H 8.124702 5.740382 5.871773 4.948579 5.669389 37 H 8.619680 6.560806 6.817915 6.309389 7.041058 38 H 10.091681 8.347249 8.553585 8.271847 8.857520 39 H 8.604055 7.281130 6.931229 7.069762 7.210095 40 H 6.826559 5.136106 4.615979 4.607005 4.786418 41 H 4.003463 3.821817 2.723782 3.860114 3.813781 42 H 5.520010 6.128683 5.434352 6.172797 6.059310 43 H 5.007383 5.073219 4.697539 5.095315 5.349521 44 H 2.723464 1.091316 2.188169 2.813051 4.223480 45 H 3.300826 1.091453 2.176489 2.731045 4.174187 46 H 6.060777 4.218440 2.781335 2.167862 1.092443 47 H 6.834327 4.708120 3.511275 2.170683 1.092973 48 H 5.862047 4.237243 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735481 6.607680 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719643 3.026247 2.501490 3.716135 1.402242 22 C 5.975443 4.403589 3.772378 2.451178 2.423296 23 C 6.322856 5.203690 4.267625 1.428958 2.798838 24 C 5.540658 4.941972 3.762319 2.451604 2.423591 25 C 4.157491 3.762153 2.485095 3.717191 1.401621 26 C 3.860761 6.240897 5.750920 10.286365 6.758526 27 C 4.869058 7.231765 6.548129 10.520072 7.364669 28 C 6.123422 8.524276 7.900751 11.855022 8.744371 29 C 6.573608 8.983661 8.547366 12.904734 9.541987 30 C 5.868580 8.213060 7.959339 12.724444 9.089802 31 C 4.527046 6.851254 6.606908 11.483766 7.761479 32 H 6.758535 7.930714 7.043824 8.882606 7.136767 33 H 5.722537 7.619954 7.213239 11.281438 8.075561 34 H 2.430956 4.179086 3.163856 7.097584 3.775255 35 H 2.118737 4.261009 4.330079 9.797716 5.699552 36 H 3.489918 1.080586 2.214890 6.603705 2.938923 37 H 4.826183 2.738211 2.728271 4.581822 2.162382 38 H 6.863467 5.067061 4.646696 2.673227 3.406842 39 H 6.182877 5.881432 4.632026 2.674418 3.407154 40 H 3.778455 4.032852 2.685236 4.591848 2.151397 41 H 4.886263 7.128789 6.269241 9.755602 6.899047 42 H 7.638088 10.050612 9.624049 13.922551 10.612539 43 H 6.513909 8.773873 8.661446 13.618664 9.866635 44 H 3.379836 5.135988 5.003891 9.876003 6.124074 45 H 2.551910 3.918828 3.530724 8.121780 4.475398 46 H 2.763979 4.793459 4.183916 8.566035 5.079268 47 H 2.689684 4.480811 4.392785 9.428150 5.578143 48 H 3.434282 5.703987 5.399763 10.234437 6.521948 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788973 2.426822 1.400863 0.000000 25 C 2.414528 2.788912 2.410298 1.385655 0.000000 26 C 8.032239 9.073189 9.026369 7.917280 6.706593 27 C 8.697546 9.605094 9.358696 8.136154 7.051341 28 C 10.080340 10.988206 10.717691 9.473466 8.413033 29 C 10.841516 11.849034 11.704909 10.515449 9.373698 30 C 10.323870 11.431262 11.449935 10.355119 9.124472 31 C 8.970071 10.101217 10.181091 9.138495 7.876145 32 H 7.917223 8.365081 8.089127 7.319558 6.812211 33 H 9.096706 10.059787 10.113540 9.206250 8.149381 34 H 5.106735 6.000204 5.844639 4.726426 3.533600 35 H 6.800750 8.070074 8.397957 7.541056 6.166348 36 H 2.928523 4.248986 5.272019 5.286243 4.290056 37 H 1.085087 2.132822 3.388622 3.873832 3.402870 38 H 2.146999 1.084637 2.158354 3.409019 3.873519 39 H 3.873717 3.409325 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394010 2.142933 1.084233 41 H 8.249596 9.042495 8.664811 7.390233 6.406728 42 H 11.918928 12.915456 12.742528 11.532549 10.412708 43 H 11.054203 12.213803 12.315567 11.266721 10.003457 44 H 7.090839 8.248136 8.557969 7.779336 6.543245 45 H 5.418941 6.518596 6.814160 6.092904 4.902418 46 H 6.434522 7.421078 7.300052 6.144430 4.914839 47 H 6.773558 7.929206 8.084590 7.121567 5.810528 48 H 7.826558 8.928640 8.928147 7.816267 6.534865 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395957 2.380279 2.723385 2.395500 1.384939 32 H 5.626305 5.611794 6.434414 7.199631 7.211703 33 H 3.139107 3.651149 4.059769 4.058459 3.593013 34 H 3.193686 3.609097 4.993778 5.875526 5.632160 35 H 2.761126 4.038796 4.995882 5.052049 4.099009 36 H 7.294956 8.307920 9.595262 10.023947 9.208580 37 H 8.336513 9.142930 10.512570 11.159984 10.517919 38 H 10.052515 10.629913 12.015172 12.846564 12.382695 39 H 8.139619 8.173591 9.456805 10.591388 10.573000 40 H 5.885312 6.113590 7.452953 8.462806 8.305604 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411440 3.870182 3.380227 2.164331 1.084429 44 H 2.738363 3.986809 4.924687 4.980570 4.046576 45 H 3.459716 4.486823 5.711445 6.134234 5.429873 46 H 3.321295 3.651951 4.734086 5.439964 5.222892 47 H 4.004648 4.723700 5.636634 5.958201 5.404407 48 H 2.663041 3.187351 3.924804 4.234178 3.847356 31 32 33 34 35 31 C 0.000000 32 H 6.474730 0.000000 33 H 3.096644 4.161173 0.000000 34 H 4.431781 5.006266 4.955067 0.000000 35 H 2.827928 7.117711 4.774108 3.479571 0.000000 36 H 7.848875 8.734545 8.544505 5.221370 5.204331 37 H 9.140920 8.379610 9.278407 5.636645 6.814499 38 H 11.036698 9.124239 10.903811 7.024761 8.939319 39 H 9.433609 7.367332 9.477143 5.013461 8.079084 40 H 7.116510 6.442548 7.556012 2.745189 5.623871 41 H 3.368759 5.269154 4.209931 3.169421 4.519594 42 H 3.389588 7.981351 4.825473 6.929591 6.059129 43 H 2.135596 8.002018 4.102809 6.553201 4.570973 44 H 2.802977 5.152989 2.684232 3.639715 2.561258 45 H 4.102922 4.594126 3.789908 2.552691 3.023440 46 H 4.246937 7.399136 6.235520 2.645290 3.062039 47 H 4.425976 8.583118 6.822673 3.878723 2.513590 48 H 3.064516 7.871960 5.722045 3.742019 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306250 0.000000 38 H 4.708680 2.457354 0.000000 39 H 6.300842 4.958543 4.304358 0.000000 40 H 4.762374 4.299319 4.957738 2.473262 0.000000 41 H 8.205808 8.805893 10.089062 7.325687 5.423871 42 H 11.086976 12.243165 13.918255 11.567086 9.481704 43 H 9.720076 11.164935 13.133941 11.536935 9.226447 44 H 6.026920 7.105272 9.057698 8.292746 6.097820 45 H 4.824235 5.524283 7.339394 6.662791 4.587188 46 H 5.804913 6.869986 8.446141 6.371963 4.036479 47 H 5.371507 6.958582 8.857952 7.541241 5.154865 48 H 6.700668 8.106392 9.918055 8.081841 5.697020 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953017 2.522813 0.000000 44 H 4.472759 5.980396 4.525144 0.000000 45 H 4.562840 7.193157 6.080594 1.772827 0.000000 46 H 3.490856 6.395504 6.058338 4.762404 4.401565 47 H 4.892014 6.872577 5.984582 4.908072 4.821360 48 H 3.550090 5.131431 4.545193 4.413757 4.734835 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305669 0.0724290 0.0656209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9868681615 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= 0.000025 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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1263. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 1351 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 207. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1281 220. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 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 -0.000000032 0.000000043 -0.000000154 2 9 0.000000247 0.000000680 0.000000397 3 9 0.000000134 0.000000839 0.000000150 4 8 0.000000033 0.000000176 -0.000000072 5 7 0.000000308 -0.000000061 0.000000606 6 7 0.000000059 -0.000000109 0.000000347 7 7 0.000000569 0.000000001 0.000000796 8 7 -0.000000148 -0.000000101 -0.000000253 9 7 -0.000000452 -0.000001492 -0.000000808 10 6 0.000000272 -0.000000285 0.000000676 11 6 0.000000195 -0.000000026 0.000000725 12 6 0.000000164 0.000000149 0.000000353 13 6 -0.000000005 0.000000336 0.000000010 14 6 -0.000000004 0.000000294 -0.000000093 15 6 -0.000000071 0.000000558 -0.000000266 16 6 -0.000000019 0.000000091 0.000000015 17 6 -0.000000174 -0.000000288 -0.000000173 18 6 -0.000000067 -0.000000253 -0.000000479 19 6 -0.000000429 -0.000001258 -0.000000723 20 6 -0.000000176 -0.000000620 -0.000000404 21 6 -0.000000192 -0.000000831 -0.000000342 22 6 -0.000000207 -0.000001121 -0.000000549 23 6 -0.000000296 -0.000001071 -0.000000625 24 6 -0.000000277 -0.000000824 -0.000000404 25 6 -0.000000283 -0.000000570 -0.000000484 26 6 0.000000114 0.000000507 0.000000211 27 6 0.000000044 0.000000589 0.000000190 28 6 0.000000134 0.000000792 0.000000278 29 6 0.000000240 0.000001006 0.000000339 30 6 0.000000204 0.000000978 0.000000452 31 6 0.000000202 0.000000699 0.000000412 32 1 0.000000290 -0.000000418 0.000000641 33 1 0.000000345 0.000000343 0.000000701 34 1 -0.000000049 -0.000000116 0.000000023 35 1 0.000000040 0.000000455 0.000000064 36 1 -0.000000194 -0.000000392 -0.000000284 37 1 -0.000000221 -0.000000839 -0.000000338 38 1 -0.000000298 -0.000001255 -0.000000542 39 1 -0.000000345 -0.000000799 -0.000000641 40 1 -0.000000216 -0.000000381 -0.000000472 41 1 0.000000033 0.000000426 0.000000025 42 1 0.000000241 0.000001192 0.000000417 43 1 0.000000292 0.000001117 0.000000520 44 1 0.000000226 0.000000242 0.000000490 45 1 0.000000181 -0.000000099 0.000000251 46 1 -0.000000174 0.000000414 -0.000000385 47 1 -0.000000168 0.000000558 -0.000000392 48 1 -0.000000070 0.000000723 -0.000000207 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001492 RMS 0.000000481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000194 RMS 0.000000050 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= 3.41D-11 DEPred=-1.87D-11 R=-1.83D+00 Trust test=-1.83D+00 RLast= 9.81D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 0 0 0 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00200 0.00317 0.00334 0.00414 0.00714 Eigenvalues --- 0.00903 0.00952 0.01281 0.01421 0.01644 Eigenvalues --- 0.01804 0.01906 0.02040 0.02075 0.02078 Eigenvalues --- 0.02139 0.02148 0.02168 0.02185 0.02193 Eigenvalues --- 0.02200 0.02211 0.02219 0.02235 0.02239 Eigenvalues --- 0.02249 0.02262 0.02272 0.02293 0.02400 Eigenvalues --- 0.02443 0.02499 0.03187 0.04535 0.04756 Eigenvalues --- 0.04868 0.05012 0.05417 0.05539 0.05596 Eigenvalues --- 0.05719 0.05877 0.06333 0.06729 0.07276 Eigenvalues --- 0.07392 0.08510 0.08621 0.09780 0.12676 Eigenvalues --- 0.15010 0.15348 0.15738 0.15883 0.15954 Eigenvalues --- 0.15979 0.16001 0.16001 0.16007 0.16008 Eigenvalues --- 0.16023 0.16050 0.16144 0.16841 0.18039 Eigenvalues --- 0.19040 0.19391 0.20653 0.21642 0.22100 Eigenvalues --- 0.22216 0.22880 0.23100 0.23449 0.23843 Eigenvalues --- 0.24250 0.24509 0.24772 0.24923 0.24998 Eigenvalues --- 0.25061 0.25282 0.25740 0.26063 0.26648 Eigenvalues --- 0.27462 0.28146 0.29511 0.29892 0.30673 Eigenvalues --- 0.32398 0.33458 0.34457 0.34499 0.34558 Eigenvalues --- 0.34677 0.34693 0.34821 0.34925 0.35340 Eigenvalues --- 0.35419 0.35457 0.35473 0.35494 0.35509 Eigenvalues --- 0.35663 0.35879 0.35980 0.36541 0.36853 Eigenvalues --- 0.39679 0.40710 0.41307 0.41954 0.42424 Eigenvalues --- 0.42962 0.43924 0.45504 0.45777 0.46737 Eigenvalues --- 0.46902 0.46981 0.47299 0.47678 0.47717 Eigenvalues --- 0.48093 0.48404 0.49327 0.51160 0.52032 Eigenvalues --- 0.52701 0.54032 0.54329 0.56540 0.59532 Eigenvalues --- 0.62888 0.68088 1.26518 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-5.04745695D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00459743D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003011 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 -0.00000 0.00000 -0.00000 -0.00000 3.27903 R2 3.23777 0.00000 0.00000 0.00000 0.00000 3.23777 R3 2.55707 -0.00000 0.00000 -0.00000 -0.00000 2.55707 R4 2.53667 0.00000 0.00000 0.00000 0.00000 2.53667 R5 2.64916 0.00000 0.00000 0.00000 0.00000 2.64916 R6 1.84578 0.00000 0.00000 -0.00000 -0.00000 1.84578 R7 2.54818 -0.00000 0.00000 -0.00000 -0.00000 2.54818 R8 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R9 2.72919 -0.00000 0.00000 0.00000 0.00000 2.72919 R10 2.49586 -0.00000 0.00000 0.00000 0.00000 2.49586 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49618 0.00000 0.00000 0.00000 0.00000 2.49618 R13 2.46433 -0.00000 0.00000 0.00000 0.00000 2.46433 R14 2.60306 -0.00000 0.00000 -0.00000 -0.00000 2.60306 R15 2.19649 -0.00000 0.00000 0.00000 0.00000 2.19649 R16 2.04433 0.00000 0.00000 0.00000 0.00000 2.04433 R17 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R18 2.93360 -0.00000 0.00000 0.00000 0.00000 2.93361 R19 2.06229 0.00000 0.00000 -0.00000 -0.00000 2.06229 R20 2.06255 -0.00000 0.00000 -0.00000 -0.00000 2.06255 R21 2.95554 -0.00000 0.00000 -0.00000 -0.00000 2.95554 R22 2.87914 -0.00000 0.00000 -0.00000 -0.00000 2.87914 R23 2.89676 -0.00000 0.00000 0.00000 0.00000 2.89676 R24 2.84058 -0.00000 0.00000 0.00000 0.00000 2.84058 R25 2.06661 0.00000 0.00000 0.00000 0.00000 2.06661 R26 2.06442 -0.00000 0.00000 0.00000 0.00000 2.06442 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06500 -0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59094 0.00000 0.00000 0.00000 0.00000 2.59095 R30 2.04201 0.00000 0.00000 -0.00000 -0.00000 2.04201 R31 2.77577 0.00000 0.00000 0.00000 0.00000 2.77577 R32 2.70034 -0.00000 0.00000 -0.00000 -0.00000 2.70034 R33 2.64985 0.00000 0.00000 0.00000 0.00000 2.64985 R34 2.64868 -0.00000 0.00000 -0.00000 -0.00000 2.64868 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05052 0.00000 0.00000 -0.00000 -0.00000 2.05052 R37 2.64918 -0.00000 0.00000 0.00000 0.00000 2.64918 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64725 -0.00000 0.00000 -0.00000 -0.00000 2.64725 R40 2.61851 0.00000 0.00000 0.00000 0.00000 2.61851 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 2.63625 -0.00000 0.00000 -0.00000 -0.00000 2.63625 R44 2.63798 -0.00000 0.00000 -0.00000 -0.00000 2.63798 R45 2.61936 -0.00000 0.00000 -0.00000 -0.00000 2.61936 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61876 0.00000 0.00000 0.00000 0.00000 2.61876 R48 2.62818 0.00000 0.00000 0.00000 0.00000 2.62818 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61715 0.00000 0.00000 0.00000 0.00000 2.61715 R51 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56465 -0.00000 0.00000 0.00000 0.00000 1.56465 A2 1.85758 0.00000 0.00000 0.00000 0.00000 1.85758 A3 1.91396 -0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.11036 -0.00000 0.00000 -0.00000 -0.00000 2.11036 A5 2.25826 0.00000 0.00000 0.00000 0.00000 2.25826 A6 1.78747 0.00000 0.00000 0.00000 0.00000 1.78747 A7 1.78454 -0.00000 0.00000 0.00000 0.00000 1.78454 A8 1.96018 -0.00000 0.00000 0.00000 0.00000 1.96018 A9 2.01053 -0.00000 0.00000 -0.00000 -0.00000 2.01053 A10 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A11 2.15121 -0.00000 0.00000 0.00000 0.00000 2.15121 A12 1.92827 -0.00000 0.00000 -0.00000 -0.00000 1.92827 A13 2.14580 0.00000 0.00000 0.00000 0.00000 2.14580 A14 2.20906 -0.00000 0.00000 -0.00000 -0.00000 2.20906 A15 1.96613 -0.00000 0.00000 -0.00000 -0.00000 1.96613 A16 1.90001 0.00000 0.00000 0.00000 0.00000 1.90001 A17 1.85811 -0.00000 0.00000 -0.00000 -0.00000 1.85811 A18 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A19 1.91261 0.00000 0.00000 -0.00000 -0.00000 1.91261 A20 1.89580 -0.00000 0.00000 0.00000 0.00000 1.89580 A21 1.91772 -0.00000 0.00000 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2.09562 A59 2.09378 0.00000 0.00000 -0.00000 -0.00000 2.09378 A60 2.09023 0.00000 0.00000 0.00000 0.00000 2.09023 A61 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A62 2.09994 -0.00000 0.00000 -0.00000 -0.00000 2.09994 A63 2.10844 -0.00000 0.00000 0.00000 0.00000 2.10844 A64 2.08255 0.00000 0.00000 0.00000 0.00000 2.08255 A65 2.09216 0.00000 0.00000 -0.00000 -0.00000 2.09216 A66 2.09985 0.00000 0.00000 0.00000 0.00000 2.09985 A67 2.14042 -0.00000 0.00000 -0.00000 -0.00000 2.14042 A68 2.04281 0.00000 0.00000 0.00000 0.00000 2.04281 A69 2.09460 0.00000 0.00000 0.00000 0.00000 2.09460 A70 2.08652 0.00000 0.00000 0.00000 0.00000 2.08652 A71 2.10207 -0.00000 0.00000 -0.00000 -0.00000 2.10207 A72 2.07032 0.00000 0.00000 -0.00000 -0.00000 2.07032 A73 2.07626 -0.00000 0.00000 0.00000 0.00000 2.07626 A74 2.13661 -0.00000 0.00000 -0.00000 -0.00000 2.13661 A75 2.06268 -0.00000 0.00000 0.00000 0.00000 2.06268 A76 2.10028 0.00000 0.00000 0.00000 0.00000 2.10028 A77 2.12022 0.00000 0.00000 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0.01441 D103 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D104 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D105 -0.01260 0.00000 0.00000 -0.00000 -0.00000 -0.01260 D106 3.12606 0.00000 0.00000 0.00000 0.00000 3.12607 D107 -3.13848 -0.00000 0.00000 -0.00000 -0.00000 -3.13848 D108 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D109 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D110 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D111 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D112 -3.14090 -0.00000 0.00000 -0.00000 -0.00000 -3.14090 D113 -3.14117 -0.00000 0.00000 -0.00000 -0.00000 -3.14117 D114 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D115 0.00026 -0.00000 0.00000 0.00000 0.00000 0.00026 D116 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D117 0.00007 -0.00000 0.00000 -0.00000 -0.00000 0.00007 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D120 0.00106 -0.00000 0.00000 0.00000 0.00000 0.00106 D121 3.13842 0.00000 0.00000 0.00000 0.00000 3.13842 D122 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D123 -0.00389 0.00000 0.00000 0.00000 0.00000 -0.00389 D124 3.14058 -0.00000 0.00000 -0.00000 -0.00000 3.14058 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 0.000030 0.000004 NO Predicted change in Energy=-1.988314D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963929 7.975234 6.692538 2 9 0 -2.001262 10.812197 2.800646 3 9 0 2.380786 9.369807 -0.041612 4 8 0 1.081694 8.427958 4.472777 5 7 0 1.113063 11.199951 5.092889 6 7 0 2.115471 10.928006 5.952835 7 7 0 2.702500 12.609287 4.559577 8 7 0 -0.488441 7.381190 6.490048 9 7 0 3.763521 4.213866 11.973991 10 6 0 3.041952 11.797872 5.593186 11 6 0 1.480436 12.199209 4.271078 12 6 0 -0.110829 10.433501 5.113687 13 6 0 -0.055748 9.193711 4.181044 14 6 0 -1.351872 8.340595 4.376922 15 6 0 -1.362352 7.116078 3.454840 16 6 0 -1.474213 7.892842 5.806631 17 6 0 -2.183560 7.277737 8.049043 18 6 0 -0.863939 7.032998 7.768804 19 6 0 2.979741 4.694533 11.262892 20 6 0 0.123598 6.439556 8.679948 21 6 0 -0.114774 6.363648 10.059694 22 6 0 0.815692 5.790159 10.909669 23 6 0 2.015254 5.284744 10.389202 24 6 0 2.268879 5.362437 9.013683 25 6 0 1.328766 5.935268 8.172202 26 6 0 0.065413 9.648017 2.731832 27 6 0 1.181925 9.294127 1.974003 28 6 0 1.294463 9.726220 0.661786 29 6 0 0.328215 10.510799 0.052514 30 6 0 -0.790364 10.871020 0.796337 31 6 0 -0.900857 10.438657 2.107409 32 1 0 3.995472 11.851801 6.101328 33 1 0 0.834206 12.593221 3.499011 34 1 0 0.907116 7.988422 5.327387 35 1 0 -2.211778 8.973384 4.140055 36 1 0 -2.733604 7.070141 8.955698 37 1 0 -1.028480 6.771449 10.479521 38 1 0 0.624278 5.738268 11.976020 39 1 0 3.197561 4.971629 8.611800 40 1 0 1.519910 5.989501 7.106330 41 1 0 1.956950 8.682328 2.418509 42 1 0 0.450731 10.829924 -0.976326 43 1 0 -1.578966 11.482783 0.372260 44 1 0 -0.940221 11.085501 4.834442 45 1 0 -0.254946 10.108842 6.145721 46 1 0 -0.479323 6.499205 3.636943 47 1 0 -2.254902 6.511471 3.634827 48 1 0 -1.362592 7.423915 2.406345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911405 0.000000 3 F 8.709741 5.418604 0.000000 4 O 4.636741 4.240900 4.791079 0.000000 5 N 5.438707 3.886354 5.596396 2.840681 0.000000 6 N 5.921683 5.186251 6.199336 3.083749 1.348438 7 N 7.624459 5.333736 5.636370 4.485315 2.190196 8 N 2.553808 5.260430 7.406055 2.762323 4.370332 9 N 9.343459 12.685462 13.148019 9.012157 10.157749 10 C 7.203593 5.848405 6.171190 4.056384 2.080486 11 C 6.592254 4.025940 5.235975 3.797632 1.344936 12 C 4.083629 3.011196 5.823804 2.419727 1.444226 13 C 4.031105 2.882710 4.878374 1.401878 2.494509 14 C 2.845047 3.002527 5.874986 2.437019 3.842450 15 C 3.712935 3.807555 5.596031 2.954757 5.048654 16 C 1.735187 4.223311 7.158519 2.932265 4.259154 17 C 1.713355 6.330190 9.522012 4.977406 5.915263 18 C 2.540889 6.344953 8.774481 4.073720 5.332218 19 C 8.184031 11.569174 12.247806 7.977888 9.158269 20 C 3.980067 7.628972 9.473483 4.750998 6.042135 21 C 4.696024 8.720218 10.830568 6.075076 7.040352 22 C 6.069949 9.945468 11.627294 6.961488 7.949164 23 C 6.759906 10.211332 11.208177 6.764274 7.990904 24 C 6.292592 9.302462 9.903025 5.605947 7.126366 25 C 4.977761 7.982927 8.964906 4.467694 6.102916 26 C 5.259497 2.373014 3.623582 2.356324 3.013413 27 C 6.418112 3.622230 2.346423 2.646539 3.655730 28 C 7.587478 4.076257 1.342347 4.031676 4.673272 29 C 7.833085 3.615181 2.350270 4.944157 5.147456 30 C 6.919186 2.342432 3.607214 4.794723 4.710795 31 C 5.598940 1.353145 4.065700 3.683529 3.680833 32 H 7.988151 6.923589 6.819327 4.781734 3.122521 33 H 6.778661 3.420473 5.031731 4.284727 2.135278 34 H 4.104729 4.776692 5.736382 0.976743 3.226658 35 H 2.842042 2.284637 6.223756 3.354870 4.113400 36 H 2.448293 7.240440 10.601747 6.041253 6.839113 37 H 4.419989 8.731498 11.360845 6.578588 7.294767 38 H 6.767159 10.808594 12.676628 7.983878 8.800363 39 H 7.118229 9.742150 9.741285 5.792634 7.451165 40 H 4.921298 7.361790 7.953656 3.615757 5.600737 41 H 6.556093 4.511077 2.589297 2.247398 3.768671 42 H 8.866828 4.503122 2.594368 5.988346 6.116452 43 H 7.359818 2.554423 4.507282 5.764140 5.441631 44 H 4.149900 2.310157 6.143988 3.358791 2.072647 45 H 3.491401 3.838470 6.765822 2.722264 2.042161 46 H 4.205781 4.649471 5.472874 2.618297 5.172280 47 H 3.463368 4.388215 6.570837 3.938015 5.954073 48 H 4.608653 3.470422 4.877692 3.354516 5.254030 6 7 8 9 10 6 N 0.000000 7 N 2.261078 0.000000 8 N 4.432703 6.421979 0.000000 9 N 9.167882 11.250884 7.627893 0.000000 10 C 1.320751 1.357191 5.724956 9.937429 0.000000 11 C 2.201712 1.320922 5.658057 11.327535 2.085035 12 C 2.430045 3.599430 3.369505 10.037840 3.468639 13 C 3.295636 4.406514 2.967147 10.005784 4.286204 14 C 4.604418 5.890078 2.476141 10.045526 5.721691 15 C 5.732890 6.922341 3.169620 10.357284 6.774188 16 C 4.703130 6.422221 1.304069 8.888479 5.974159 17 C 6.016662 8.029656 2.305341 7.756307 7.332724 18 C 5.229313 7.356196 1.377481 6.858899 6.534013 19 C 8.234066 10.375674 6.482781 1.162331 9.088832 20 C 5.617018 7.854538 2.461083 5.390125 6.837869 21 C 6.532507 8.786144 3.730602 4.829831 7.710085 22 C 7.256521 9.507061 4.874955 3.508159 8.325494 23 C 7.178983 9.386467 5.085958 2.591288 8.153326 24 C 6.353572 8.517271 4.248165 3.509501 7.328865 25 C 5.520138 7.712375 2.867503 4.831652 6.629967 26 C 4.026906 4.366233 4.423737 11.341230 4.654998 27 C 4.401384 4.470752 5.181131 11.509712 4.777754 28 C 5.487581 5.048506 6.530433 12.823739 5.627092 29 C 6.179170 5.509491 7.204390 13.913099 6.302378 30 C 5.919172 5.420668 6.684939 13.783886 6.209304 31 C 4.911721 4.869183 5.359638 12.563992 5.435426 32 H 2.099964 2.150013 6.343732 9.637428 1.081812 33 H 3.230454 2.148390 6.153126 12.272724 3.145201 34 H 3.239206 5.016505 1.915226 8.159881 4.374938 35 H 5.082500 6.127472 3.320759 10.942018 6.139300 36 H 6.885770 8.919598 3.349169 7.712394 8.186268 37 H 6.903062 9.112973 4.071771 5.633644 8.106147 38 H 8.089239 10.321508 5.833800 3.489793 9.127132 39 H 6.612067 8.660220 4.888192 3.492685 7.465510 40 H 5.106277 7.190690 2.519935 5.646309 6.192204 41 H 4.190424 4.534426 4.924462 10.702247 4.578473 42 H 7.127009 6.235609 8.277836 14.915010 7.128102 43 H 6.715613 6.093733 7.445780 14.696240 6.979271 44 H 3.257739 3.958142 4.082530 10.968943 4.115929 45 H 2.515375 4.185040 2.759197 9.212359 3.745351 46 H 5.631216 6.950420 2.986334 9.629688 6.655985 47 H 6.631675 7.912923 3.468298 10.537650 7.735495 48 H 6.078912 6.931772 4.176433 11.319068 6.977640 11 12 13 14 15 11 C 0.000000 12 C 2.521872 0.000000 13 C 3.376534 1.552397 0.000000 14 C 4.787700 2.542295 1.564005 0.000000 15 C 5.880979 3.914509 2.559521 1.532902 0.000000 16 C 5.443590 2.965457 2.519293 1.503169 2.479273 17 C 7.205469 4.782404 4.812480 3.912269 4.669820 18 C 6.664827 4.379526 4.265428 3.667799 4.343454 19 C 10.365980 8.961033 8.922409 8.914775 9.256528 20 C 7.379211 5.359551 5.278038 4.930213 5.474256 21 C 8.372965 6.405210 6.524667 6.142689 6.763630 22 C 9.251416 7.484149 7.590650 7.340288 7.878858 23 C 9.248097 7.672092 7.623011 7.538121 7.927633 24 C 8.357954 6.825590 6.590672 6.593847 6.867447 25 C 7.380971 5.626816 5.335136 5.232166 5.557871 26 C 3.298507 2.514215 1.523577 2.534634 2.995325 27 C 3.715530 3.581480 2.532380 3.619858 3.661984 28 C 4.379184 4.721707 3.806811 4.767104 4.655391 29 C 4.687710 5.080768 4.350507 5.121815 5.094897 30 C 4.358261 4.392345 3.848281 4.420286 4.636206 31 C 3.667638 3.108356 2.562042 3.123455 3.614980 32 H 3.129842 4.455190 5.212035 6.625423 7.624779 33 H 1.081178 2.857386 3.579644 4.861531 5.901348 34 H 4.378951 2.657121 1.921961 2.475972 3.068860 35 H 4.904647 2.737497 2.167646 1.093602 2.154212 36 H 8.124724 5.740400 5.871779 4.948578 5.669380 37 H 8.619745 6.560860 6.817945 6.309398 7.041049 38 H 10.091724 8.347288 8.553607 8.271854 8.857515 39 H 8.603970 7.281091 6.931205 7.069757 7.210111 40 H 6.826469 5.136056 4.615946 4.606999 4.786437 41 H 4.003439 3.821819 2.723783 3.860112 3.813776 42 H 5.520008 6.128683 5.434352 6.172796 6.059304 43 H 5.007393 5.073218 4.697539 5.095315 5.349517 44 H 2.723473 1.091316 2.188170 2.813056 4.223484 45 H 3.300829 1.091452 2.176488 2.731043 4.174186 46 H 6.060761 4.218441 2.781335 2.167862 1.092443 47 H 6.834320 4.708121 3.511274 2.170683 1.092973 48 H 5.862036 4.237242 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735482 6.607681 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719646 3.026244 2.501491 3.716134 1.402242 22 C 5.975445 4.403587 3.772379 2.451178 2.423296 23 C 6.322857 5.203691 4.267626 1.428957 2.798839 24 C 5.540657 4.941975 3.762320 2.451604 2.423591 25 C 4.157489 3.762157 2.485095 3.717191 1.401621 26 C 3.860761 6.240901 5.750922 10.286364 6.758528 27 C 4.869056 7.231766 6.548128 10.520070 7.364668 28 C 6.123420 8.524276 7.900750 11.855019 8.744370 29 C 6.573607 8.983663 8.547366 12.904733 9.541987 30 C 5.868580 8.213064 7.959341 12.724443 9.089803 31 C 4.527047 6.851260 6.606911 11.483766 7.761481 32 H 6.758525 7.930706 7.043807 8.882564 7.136742 33 H 5.722540 7.619979 7.213245 11.281420 8.075560 34 H 2.430955 4.179087 3.163856 7.097584 3.775255 35 H 2.118737 4.261009 4.330079 9.797716 5.699552 36 H 3.489918 1.080586 2.214891 6.603708 2.938924 37 H 4.826189 2.738204 2.728272 4.581821 2.162382 38 H 6.863470 5.067057 4.646696 2.673227 3.406842 39 H 6.182875 5.881437 4.632027 2.674419 3.407154 40 H 3.778452 4.032859 2.685236 4.591847 2.151397 41 H 4.886260 7.128788 6.269239 9.755599 6.899046 42 H 7.638087 10.050613 9.624049 13.922549 10.612539 43 H 6.513910 8.773878 8.661449 13.618664 9.866638 44 H 3.379847 5.136012 5.003906 9.876008 6.124087 45 H 2.551911 3.918845 3.530735 8.121785 4.475407 46 H 2.763978 4.793450 4.183914 8.566042 5.079269 47 H 2.689683 4.480799 4.392782 9.428156 5.578144 48 H 3.434282 5.703981 5.399762 10.234442 6.521949 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426822 1.400862 0.000000 25 C 2.414528 2.788911 2.410298 1.385655 0.000000 26 C 8.032254 9.073202 9.026369 7.917266 6.706578 27 C 8.697560 9.605106 9.358695 8.136139 7.051324 28 C 10.080353 10.988217 10.717689 9.473451 8.413016 29 C 10.841530 11.849046 11.704908 10.515434 9.373683 30 C 10.323885 11.431275 11.449935 10.355106 9.124458 31 C 8.970087 10.101230 10.181091 9.138482 7.876131 32 H 7.917235 8.365085 8.089089 7.319479 6.812137 33 H 9.096742 10.059813 10.113527 9.206200 8.149334 34 H 5.106748 6.000216 5.844639 4.726412 3.533582 35 H 6.800755 8.070078 8.397958 7.541052 6.166344 36 H 2.928516 4.248983 5.272022 5.286251 4.290064 37 H 1.085087 2.132821 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158354 3.409018 3.873519 39 H 3.873716 3.409325 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394009 2.142933 1.084233 41 H 8.249608 9.042506 8.664809 7.390216 6.406710 42 H 11.918942 12.915468 12.742527 11.532535 10.412693 43 H 11.054220 12.213817 12.315568 11.266709 10.003445 44 H 7.090876 8.248167 8.557977 7.779321 6.543228 45 H 5.418977 6.518626 6.814166 6.092886 4.902396 46 H 6.434517 7.421075 7.300057 6.144444 4.914854 47 H 6.773546 7.929197 8.084595 7.121585 5.810547 48 H 7.826555 8.928639 8.928152 7.816277 6.534874 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395956 2.380279 2.723385 2.395500 1.384939 32 H 5.626325 5.611823 6.434451 7.199668 7.211732 33 H 3.139081 3.651106 4.059726 4.058429 3.593000 34 H 3.193685 3.609096 4.993778 5.875526 5.632160 35 H 2.761127 4.038796 4.995883 5.052050 4.099011 36 H 7.294960 8.307921 9.595262 10.023949 9.208584 37 H 8.336541 9.142955 10.512595 11.160011 10.517948 38 H 10.052536 10.629932 12.015191 12.846584 12.382717 39 H 8.139593 8.173563 9.456777 10.591361 10.572976 40 H 5.885280 6.113556 7.452921 8.462777 8.305576 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411440 3.870182 3.380227 2.164331 1.084429 44 H 2.738362 3.986807 4.924684 4.980567 4.046572 45 H 3.459715 4.486824 5.711446 6.134234 5.429871 46 H 3.321292 3.651945 4.734079 5.439957 5.222887 47 H 4.004645 4.723695 5.636628 5.958195 5.404402 48 H 2.663038 3.187347 3.924798 4.234172 3.847350 31 32 33 34 35 31 C 0.000000 32 H 6.474751 0.000000 33 H 3.096634 4.161173 0.000000 34 H 4.431781 5.006258 4.955042 0.000000 35 H 2.827930 7.117712 4.774115 3.479570 0.000000 36 H 7.848880 8.734538 8.544537 5.221371 5.204330 37 H 9.140949 8.379656 9.278477 5.636669 6.814509 38 H 11.036720 9.124267 10.903859 7.024778 8.939325 39 H 9.433585 7.367218 9.477063 5.013436 8.079077 40 H 7.116481 6.442437 7.555928 2.745148 5.623863 41 H 3.368759 5.269183 4.209883 3.169421 4.519594 42 H 3.389588 7.981392 4.825444 6.929591 6.059130 43 H 2.135596 8.002046 4.102809 6.553201 4.570975 44 H 2.802974 5.152987 2.684248 3.639718 2.561263 45 H 4.102919 4.594119 3.789916 2.552693 3.023434 46 H 4.246934 7.399140 6.235496 2.645295 3.062039 47 H 4.425973 8.583119 6.822662 3.878725 2.513589 48 H 3.064512 7.871971 5.722024 3.742022 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306231 0.000000 38 H 4.708673 2.457352 0.000000 39 H 6.300852 4.958543 4.304358 0.000000 40 H 4.762386 4.299319 4.957738 2.473261 0.000000 41 H 8.205808 8.805916 10.089080 7.325657 5.423835 42 H 11.086977 12.243191 13.918275 11.567059 9.481675 43 H 9.720082 11.164964 13.133963 11.536912 9.226422 44 H 6.026947 7.105332 9.057742 8.292714 6.097780 45 H 4.824253 5.524343 7.339438 6.662755 4.587140 46 H 5.804903 6.869975 8.446134 6.371983 4.036506 47 H 5.371493 6.958558 8.857936 7.541269 5.154900 48 H 6.700660 8.106386 9.918051 8.081854 5.697035 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953017 2.522812 0.000000 44 H 4.472759 5.980393 4.525140 0.000000 45 H 4.562843 7.193157 6.080591 1.772827 0.000000 46 H 3.490850 6.395497 6.058334 4.762409 4.401567 47 H 4.892009 6.872571 5.984578 4.908076 4.821358 48 H 3.550087 5.131424 4.545187 4.413758 4.734833 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305668 0.0724291 0.0656209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9870074928 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= -0.000025 -0.000007 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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1635. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 1331 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1635. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3103 757. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 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 -0.000000078 0.000000036 -0.000000025 2 9 0.000000206 0.000000698 0.000000385 3 9 0.000000086 0.000000871 0.000000175 4 8 0.000000015 0.000000136 -0.000000241 5 7 0.000000151 0.000000038 0.000000402 6 7 0.000000294 -0.000000215 0.000000705 7 7 0.000000111 0.000000001 0.000000666 8 7 -0.000000172 -0.000000064 -0.000000274 9 7 -0.000000449 -0.000001490 -0.000000804 10 6 0.000000284 -0.000000455 0.000000559 11 6 0.000000388 0.000000219 0.000000753 12 6 0.000000340 0.000000018 0.000000273 13 6 0.000000196 0.000000393 0.000000208 14 6 0.000000039 0.000000213 -0.000000030 15 6 -0.000000148 0.000000503 -0.000000235 16 6 -0.000000095 0.000000041 -0.000000193 17 6 -0.000000081 -0.000000177 -0.000000392 18 6 -0.000000163 -0.000000466 -0.000000018 19 6 -0.000000289 -0.000001363 -0.000000632 20 6 -0.000000213 -0.000000524 -0.000000431 21 6 -0.000000230 -0.000000809 -0.000000531 22 6 -0.000000236 -0.000001037 -0.000000534 23 6 -0.000000382 -0.000001034 -0.000000526 24 6 -0.000000408 -0.000000786 -0.000000711 25 6 -0.000000210 -0.000000610 -0.000000417 26 6 0.000000184 0.000000519 0.000000168 27 6 0.000000142 0.000000536 0.000000143 28 6 0.000000105 0.000000818 0.000000188 29 6 0.000000264 0.000001015 0.000000364 30 6 0.000000235 0.000000950 0.000000476 31 6 0.000000081 0.000000798 0.000000229 32 1 0.000000297 -0.000000423 0.000000658 33 1 0.000000402 0.000000325 0.000000821 34 1 -0.000000097 -0.000000081 0.000000105 35 1 0.000000070 0.000000513 0.000000064 36 1 -0.000000127 -0.000000416 -0.000000268 37 1 -0.000000188 -0.000000800 -0.000000323 38 1 -0.000000281 -0.000001237 -0.000000504 39 1 -0.000000317 -0.000000849 -0.000000616 40 1 -0.000000233 -0.000000433 -0.000000461 41 1 0.000000013 0.000000446 0.000000069 42 1 0.000000257 0.000001179 0.000000444 43 1 0.000000285 0.000001110 0.000000541 44 1 0.000000226 0.000000221 0.000000450 45 1 0.000000090 -0.000000026 0.000000344 46 1 -0.000000143 0.000000436 -0.000000388 47 1 -0.000000157 0.000000548 -0.000000409 48 1 -0.000000065 0.000000716 -0.000000227 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001490 RMS 0.000000483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000227 RMS 0.000000047 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= 2.36D-11 DEPred=-1.99D-11 R=-1.19D+00 Trust test=-1.19D+00 RLast= 9.82D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 0 0 0 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00205 0.00300 0.00323 0.00406 0.00723 Eigenvalues --- 0.00902 0.00956 0.01290 0.01412 0.01643 Eigenvalues --- 0.01804 0.01907 0.02041 0.02075 0.02078 Eigenvalues --- 0.02139 0.02149 0.02170 0.02185 0.02193 Eigenvalues --- 0.02201 0.02211 0.02219 0.02235 0.02239 Eigenvalues --- 0.02249 0.02262 0.02272 0.02295 0.02404 Eigenvalues --- 0.02442 0.02499 0.03193 0.04540 0.04756 Eigenvalues --- 0.04887 0.05006 0.05428 0.05546 0.05599 Eigenvalues --- 0.05715 0.05895 0.06359 0.06726 0.07273 Eigenvalues --- 0.07413 0.08509 0.08636 0.09786 0.12667 Eigenvalues --- 0.14996 0.15351 0.15805 0.15885 0.15956 Eigenvalues --- 0.15978 0.16001 0.16001 0.16008 0.16008 Eigenvalues --- 0.16023 0.16050 0.16142 0.16836 0.18128 Eigenvalues --- 0.19044 0.19407 0.20658 0.21710 0.22110 Eigenvalues --- 0.22252 0.22900 0.23095 0.23449 0.23837 Eigenvalues --- 0.24243 0.24515 0.24774 0.24929 0.24998 Eigenvalues --- 0.25061 0.25280 0.25740 0.26082 0.26637 Eigenvalues --- 0.27450 0.28149 0.29511 0.29884 0.30660 Eigenvalues --- 0.32416 0.33456 0.34457 0.34501 0.34558 Eigenvalues --- 0.34681 0.34693 0.34819 0.34925 0.35342 Eigenvalues --- 0.35419 0.35457 0.35474 0.35494 0.35511 Eigenvalues --- 0.35663 0.35880 0.35981 0.36548 0.36910 Eigenvalues --- 0.39688 0.40765 0.41279 0.41940 0.42426 Eigenvalues --- 0.42952 0.43967 0.45505 0.45825 0.46727 Eigenvalues --- 0.46902 0.46984 0.47384 0.47674 0.47770 Eigenvalues --- 0.48094 0.48418 0.49300 0.51283 0.52034 Eigenvalues --- 0.52647 0.54026 0.54357 0.56545 0.59542 Eigenvalues --- 0.62869 0.68140 1.26555 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-3.09004024D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.05361141D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002025 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 0.00000 0.00000 0.00000 0.00000 3.27903 R2 3.23777 -0.00000 0.00000 -0.00000 -0.00000 3.23777 R3 2.55707 -0.00000 0.00000 0.00000 0.00000 2.55707 R4 2.53667 -0.00000 0.00000 -0.00000 -0.00000 2.53667 R5 2.64916 -0.00000 0.00000 -0.00000 -0.00000 2.64916 R6 1.84578 0.00000 0.00000 0.00000 0.00000 1.84578 R7 2.54818 0.00000 0.00000 0.00000 0.00000 2.54818 R8 2.54156 -0.00000 0.00000 0.00000 0.00000 2.54156 R9 2.72919 -0.00000 0.00000 -0.00000 -0.00000 2.72919 R10 2.49586 -0.00000 0.00000 -0.00000 -0.00000 2.49586 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49618 -0.00000 0.00000 -0.00000 -0.00000 2.49618 R13 2.46433 -0.00000 0.00000 -0.00000 -0.00000 2.46433 R14 2.60306 0.00000 0.00000 0.00000 0.00000 2.60306 R15 2.19649 -0.00000 0.00000 -0.00000 -0.00000 2.19649 R16 2.04433 0.00000 0.00000 0.00000 0.00000 2.04433 R17 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R18 2.93361 0.00000 0.00000 -0.00000 -0.00000 2.93360 R19 2.06229 0.00000 0.00000 0.00000 0.00000 2.06229 R20 2.06255 0.00000 0.00000 0.00000 0.00000 2.06255 R21 2.95554 0.00000 0.00000 0.00000 0.00000 2.95554 R22 2.87914 0.00000 0.00000 0.00000 0.00000 2.87914 R23 2.89676 -0.00000 0.00000 -0.00000 -0.00000 2.89676 R24 2.84058 0.00000 0.00000 -0.00000 -0.00000 2.84058 R25 2.06661 0.00000 0.00000 -0.00000 -0.00000 2.06661 R26 2.06442 -0.00000 0.00000 -0.00000 -0.00000 2.06442 R27 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59095 -0.00000 0.00000 -0.00000 -0.00000 2.59094 R30 2.04201 0.00000 0.00000 0.00000 0.00000 2.04201 R31 2.77577 -0.00000 0.00000 -0.00000 -0.00000 2.77577 R32 2.70034 0.00000 0.00000 0.00000 0.00000 2.70034 R33 2.64985 -0.00000 0.00000 -0.00000 -0.00000 2.64985 R34 2.64868 -0.00000 0.00000 0.00000 0.00000 2.64868 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05052 0.00000 0.00000 0.00000 0.00000 2.05052 R37 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64725 0.00000 0.00000 0.00000 0.00000 2.64725 R40 2.61851 -0.00000 0.00000 -0.00000 -0.00000 2.61851 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 2.63625 0.00000 0.00000 0.00000 0.00000 2.63625 R44 2.63798 0.00000 0.00000 0.00000 0.00000 2.63798 R45 2.61936 0.00000 0.00000 0.00000 0.00000 2.61936 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61876 -0.00000 0.00000 -0.00000 -0.00000 2.61876 R48 2.62818 0.00000 0.00000 0.00000 0.00000 2.62818 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61715 -0.00000 0.00000 -0.00000 -0.00000 2.61715 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56465 -0.00000 0.00000 -0.00000 -0.00000 1.56465 A2 1.85758 -0.00000 0.00000 -0.00000 -0.00000 1.85758 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.11036 0.00000 0.00000 0.00000 0.00000 2.11036 A5 2.25826 -0.00000 0.00000 -0.00000 -0.00000 2.25826 A6 1.78747 -0.00000 0.00000 -0.00000 -0.00000 1.78747 A7 1.78454 0.00000 0.00000 -0.00000 -0.00000 1.78454 A8 1.96018 0.00000 0.00000 0.00000 0.00000 1.96018 A9 2.01053 0.00000 0.00000 0.00000 0.00000 2.01053 A10 2.12142 -0.00000 0.00000 -0.00000 -0.00000 2.12142 A11 2.15121 -0.00000 0.00000 -0.00000 -0.00000 2.15121 A12 1.92827 0.00000 0.00000 0.00000 0.00000 1.92827 A13 2.14580 0.00000 0.00000 0.00000 0.00000 2.14580 A14 2.20906 -0.00000 0.00000 -0.00000 -0.00000 2.20906 A15 1.96613 0.00000 0.00000 0.00000 0.00000 1.96613 A16 1.90001 -0.00000 0.00000 -0.00000 -0.00000 1.90001 A17 1.85811 -0.00000 0.00000 0.00000 0.00000 1.85811 A18 1.92877 -0.00000 0.00000 -0.00000 -0.00000 1.92877 A19 1.91261 -0.00000 0.00000 0.00000 0.00000 1.91261 A20 1.89580 0.00000 0.00000 -0.00000 -0.00000 1.89580 A21 1.91772 0.00000 0.00000 0.00000 0.00000 1.91772 A22 1.92664 0.00000 0.00000 -0.00000 -0.00000 1.92664 A23 1.87161 -0.00000 0.00000 0.00000 0.00000 1.87161 A24 1.90814 -0.00000 0.00000 -0.00000 -0.00000 1.90814 A25 1.91361 0.00000 0.00000 -0.00000 -0.00000 1.91361 A26 1.92589 0.00000 0.00000 0.00000 0.00000 1.92589 A27 1.94557 0.00000 0.00000 -0.00000 -0.00000 1.94557 A28 1.92735 -0.00000 0.00000 -0.00000 -0.00000 1.92735 A29 1.88481 -0.00000 0.00000 -0.00000 -0.00000 1.88481 A30 1.91094 0.00000 0.00000 0.00000 0.00000 1.91094 A31 1.90346 0.00000 0.00000 0.00000 0.00000 1.90346 A32 1.89059 -0.00000 0.00000 0.00000 0.00000 1.89059 A33 1.92333 -0.00000 0.00000 -0.00000 -0.00000 1.92333 A34 1.92668 0.00000 0.00000 0.00000 0.00000 1.92668 A35 1.93064 -0.00000 0.00000 -0.00000 -0.00000 1.93064 A36 1.89681 0.00000 0.00000 0.00000 0.00000 1.89681 A37 1.89567 0.00000 0.00000 -0.00000 -0.00000 1.89567 A38 1.88984 -0.00000 0.00000 0.00000 0.00000 1.88984 A39 1.98237 -0.00000 0.00000 -0.00000 -0.00000 1.98237 A40 2.14282 0.00000 0.00000 0.00000 0.00000 2.14282 A41 2.15772 -0.00000 0.00000 -0.00000 -0.00000 2.15772 A42 1.92753 0.00000 0.00000 0.00000 0.00000 1.92753 A43 2.10674 0.00000 0.00000 0.00000 0.00000 2.10675 A44 2.24865 -0.00000 0.00000 -0.00000 -0.00000 2.24865 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08828 -0.00000 0.00000 -0.00000 -0.00000 2.08828 A47 2.20485 0.00000 0.00000 0.00000 0.00000 2.20485 A48 2.11523 -0.00000 0.00000 -0.00000 -0.00000 2.11523 A49 2.09293 0.00000 0.00000 -0.00000 -0.00000 2.09293 A50 2.07503 0.00000 0.00000 0.00000 0.00000 2.07503 A51 2.10856 0.00000 0.00000 -0.00000 -0.00000 2.10856 A52 2.09844 0.00000 0.00000 -0.00000 -0.00000 2.09844 A53 2.07604 -0.00000 0.00000 0.00000 0.00000 2.07604 A54 2.09029 -0.00000 0.00000 -0.00000 -0.00000 2.09029 A55 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A56 2.09297 -0.00000 0.00000 0.00000 0.00000 2.09297 A57 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A58 2.09562 -0.00000 0.00000 -0.00000 -0.00000 2.09562 A59 2.09378 -0.00000 0.00000 0.00000 0.00000 2.09378 A60 2.09023 0.00000 0.00000 0.00000 0.00000 2.09023 A61 2.09301 -0.00000 0.00000 -0.00000 -0.00000 2.09301 A62 2.09994 0.00000 0.00000 0.00000 0.00000 2.09994 A63 2.10844 -0.00000 0.00000 -0.00000 -0.00000 2.10844 A64 2.08255 0.00000 0.00000 -0.00000 -0.00000 2.08255 A65 2.09216 -0.00000 0.00000 0.00000 0.00000 2.09216 A66 2.09985 -0.00000 0.00000 -0.00000 -0.00000 2.09985 A67 2.14042 0.00000 0.00000 0.00000 0.00000 2.14042 A68 2.04281 -0.00000 0.00000 -0.00000 -0.00000 2.04281 A69 2.09460 -0.00000 0.00000 -0.00000 -0.00000 2.09460 A70 2.08652 -0.00000 0.00000 -0.00000 -0.00000 2.08652 A71 2.10207 0.00000 0.00000 0.00000 0.00000 2.10207 A72 2.07032 0.00000 0.00000 0.00000 0.00000 2.07032 A73 2.07626 -0.00000 0.00000 -0.00000 -0.00000 2.07625 A74 2.13661 0.00000 0.00000 0.00000 0.00000 2.13661 A75 2.06268 0.00000 0.00000 -0.00000 -0.00000 2.06268 A76 2.10028 -0.00000 0.00000 -0.00000 -0.00000 2.10028 A77 2.12022 0.00000 0.00000 0.00000 0.00000 2.12022 A78 2.08244 0.00000 0.00000 0.00000 0.00000 2.08244 A79 2.11981 0.00000 0.00000 0.00000 0.00000 2.11981 A80 2.08094 -0.00000 0.00000 -0.00000 -0.00000 2.08094 A81 2.08299 0.00000 0.00000 0.00000 0.00000 2.08299 A82 2.05295 -0.00000 0.00000 -0.00000 -0.00000 2.05295 A83 2.14724 -0.00000 0.00000 -0.00000 -0.00000 2.14724 A84 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 A85 3.14243 0.00000 0.00000 -0.00000 -0.00000 3.14243 D1 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D2 3.11764 0.00000 0.00000 0.00000 0.00000 3.11764 D3 0.00680 -0.00000 0.00000 -0.00000 -0.00000 0.00680 D4 -3.11241 -0.00000 0.00000 0.00000 0.00000 -3.11240 D5 1.26821 -0.00000 0.00000 -0.00000 -0.00000 1.26821 D6 -0.83759 0.00000 0.00000 -0.00000 -0.00000 -0.83759 D7 -2.93621 -0.00000 0.00000 -0.00000 -0.00000 -2.93621 D8 0.00279 -0.00000 0.00000 -0.00000 -0.00000 0.00279 D9 3.11014 -0.00000 0.00000 -0.00000 -0.00000 3.11014 D10 -0.00386 0.00000 0.00000 0.00000 0.00000 -0.00386 D11 -3.13549 0.00000 0.00000 0.00000 0.00000 -3.13549 D12 -3.10744 0.00000 0.00000 0.00000 0.00000 -3.10744 D13 0.04412 0.00000 0.00000 0.00000 0.00000 0.04412 D14 -1.56807 0.00000 0.00000 0.00001 0.00001 -1.56806 D15 2.56939 0.00000 0.00000 0.00002 0.00002 2.56941 D16 0.52869 0.00000 0.00000 0.00002 0.00002 0.52870 D17 1.53180 0.00000 0.00000 0.00001 0.00001 1.53181 D18 -0.61393 0.00000 0.00000 0.00002 0.00002 -0.61391 D19 -2.65463 0.00000 0.00000 0.00002 0.00002 -2.65462 D20 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D21 3.13317 0.00000 0.00000 -0.00000 -0.00000 3.13317 D22 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D23 -3.13523 0.00000 0.00000 0.00000 0.00000 -3.13523 D24 0.00303 0.00000 0.00000 -0.00000 -0.00000 0.00303 D25 3.13421 0.00000 0.00000 -0.00000 -0.00000 3.13421 D26 -0.00791 -0.00000 0.00000 -0.00000 -0.00000 -0.00791 D27 -3.12469 -0.00000 0.00000 -0.00000 -0.00000 -3.12469 D28 0.01347 -0.00000 0.00000 -0.00000 -0.00000 0.01347 D29 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0.00000 0.00000 -0.00000 -0.00000 0.00106 D121 3.13842 -0.00000 0.00000 -0.00000 -0.00000 3.13842 D122 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 D123 -0.00389 0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14058 0.00000 0.00000 0.00000 0.00000 3.14058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000118 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-9.123746D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963927 7.975239 6.692538 2 9 0 -2.001262 10.812190 2.800645 3 9 0 2.380797 9.369820 -0.041606 4 8 0 1.081697 8.427954 4.472778 5 7 0 1.113056 11.199954 5.092890 6 7 0 2.115476 10.928004 5.952821 7 7 0 2.702476 12.609308 4.559579 8 7 0 -0.488441 7.381183 6.490045 9 7 0 3.763515 4.213856 11.973990 10 6 0 3.041947 11.797882 5.593172 11 6 0 1.480412 12.199226 4.271089 12 6 0 -0.110830 10.433496 5.113689 13 6 0 -0.055745 9.193708 4.181044 14 6 0 -1.351868 8.340589 4.376920 15 6 0 -1.362344 7.116071 3.454838 16 6 0 -1.474213 7.892837 5.806628 17 6 0 -2.183558 7.277744 8.049044 18 6 0 -0.863939 7.032997 7.768803 19 6 0 2.979736 4.694524 11.262891 20 6 0 0.123598 6.439554 8.679948 21 6 0 -0.114761 6.363677 10.059697 22 6 0 0.815704 5.790186 10.909673 23 6 0 2.015250 5.284738 10.389202 24 6 0 2.268862 5.362401 9.013678 25 6 0 1.328750 5.935234 8.172197 26 6 0 0.065417 9.648016 2.731834 27 6 0 1.181931 9.294132 1.974006 28 6 0 1.294471 9.726227 0.661790 29 6 0 0.328222 10.510805 0.052517 30 6 0 -0.790360 10.871021 0.796339 31 6 0 -0.900855 10.438655 2.107410 32 1 0 3.995472 11.851811 6.101304 33 1 0 0.834169 12.593244 3.499035 34 1 0 0.907119 7.988418 5.327387 35 1 0 -2.211775 8.973376 4.140050 36 1 0 -2.733599 7.070151 8.955701 37 1 0 -1.028453 6.771505 10.479526 38 1 0 0.624302 5.738320 11.976027 39 1 0 3.197532 4.971567 8.611792 40 1 0 1.519883 5.989444 7.106321 41 1 0 1.956958 8.682335 2.418513 42 1 0 0.450740 10.829933 -0.976322 43 1 0 -1.578963 11.482782 0.372262 44 1 0 -0.940227 11.085490 4.834447 45 1 0 -0.254945 10.108835 6.145724 46 1 0 -0.479313 6.499201 3.636942 47 1 0 -2.254893 6.511462 3.634822 48 1 0 -1.362582 7.423908 2.406343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911399 0.000000 3 F 8.709743 5.418604 0.000000 4 O 4.636740 4.240901 4.791079 0.000000 5 N 5.438698 3.886350 5.596393 2.840687 0.000000 6 N 5.921683 5.186247 6.199314 3.083744 1.348438 7 N 7.624449 5.333725 5.636369 4.485329 2.190196 8 N 2.553808 5.260429 7.406057 2.762324 4.370337 9 N 9.343459 12.685461 13.148020 9.012157 10.157757 10 C 7.203590 5.848397 6.171169 4.056387 2.080486 11 C 6.592240 4.025931 5.235988 3.797649 1.344936 12 C 4.083619 3.011198 5.823803 2.419728 1.444226 13 C 4.031102 2.882711 4.878374 1.401877 2.494510 14 C 2.845048 3.002527 5.874988 2.437019 3.842451 15 C 3.712942 3.807556 5.596035 2.954754 5.048655 16 C 1.735187 4.223309 7.158521 2.932266 4.259155 17 C 1.713355 6.330185 9.522014 4.977405 5.915255 18 C 2.540889 6.344950 8.774483 4.073719 5.332217 19 C 8.184030 11.569174 12.247807 7.977888 9.158276 20 C 3.980067 7.628969 9.473485 4.750997 6.042136 21 C 4.696024 8.720206 10.830560 6.075066 7.040332 22 C 6.069950 9.945458 11.627287 6.961479 7.949148 23 C 6.759905 10.211331 11.208179 6.764274 7.990910 24 C 6.292590 9.302469 9.903035 5.605957 7.126394 25 C 4.977759 7.982935 8.964917 4.467705 6.102944 26 C 5.259495 2.373014 3.623582 2.356324 3.013411 27 C 6.418112 3.622230 2.346423 2.646540 3.655727 28 C 7.587479 4.076257 1.342347 4.031676 4.673268 29 C 7.833084 3.615181 2.350270 4.944157 5.147451 30 C 6.919184 2.342432 3.607214 4.794723 4.710790 31 C 5.598936 1.353145 4.065700 3.683530 3.680830 32 H 7.988153 6.923581 6.819296 4.781734 3.122521 33 H 6.778640 3.420463 5.031765 4.284750 2.135278 34 H 4.104729 4.776693 5.736383 0.976743 3.226664 35 H 2.842042 2.284635 6.223756 3.354869 4.113399 36 H 2.448294 7.240434 10.601748 6.041251 6.839103 37 H 4.419990 8.731478 11.360830 6.578570 7.294728 38 H 6.767160 10.808579 12.676616 7.983865 8.800335 39 H 7.118227 9.742164 9.741304 5.792652 7.451209 40 H 4.921295 7.361806 7.953677 3.615784 5.600788 41 H 6.556095 4.511077 2.589298 2.247397 3.768669 42 H 8.866828 4.503122 2.594367 5.988346 6.116446 43 H 7.359814 2.554423 4.507282 5.764140 5.441626 44 H 4.149882 2.310159 6.143990 3.358791 2.072646 45 H 3.491392 3.838474 6.765821 2.722264 2.042162 46 H 4.205789 4.649472 5.472879 2.618294 5.172281 47 H 3.463380 4.388217 6.570842 3.938013 5.954074 48 H 4.608659 3.470424 4.877696 3.354514 5.254031 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432712 6.421989 0.000000 9 N 9.167895 11.250908 7.627892 0.000000 10 C 1.320751 1.357191 5.724967 9.937452 0.000000 11 C 2.201712 1.320921 5.658064 11.327550 2.085035 12 C 2.430045 3.599429 3.369504 10.037838 3.468639 13 C 3.295630 4.406518 2.967147 10.005782 4.286201 14 C 4.604418 5.890080 2.476140 10.045524 5.721692 15 C 5.732886 6.922345 3.169617 10.357280 6.774186 16 C 4.703135 6.422224 1.304069 8.888479 5.974164 17 C 6.016664 8.029650 2.305341 7.756306 7.332725 18 C 5.229319 7.356200 1.377481 6.858898 6.534022 19 C 8.234079 10.375697 6.482780 1.162331 9.088855 20 C 5.617026 7.854548 2.461083 5.390125 6.837881 21 C 6.532493 8.786127 3.730599 4.829832 7.710073 22 C 7.256511 9.507051 4.874953 3.508159 8.325487 23 C 7.178995 9.386485 5.085958 2.591289 8.153346 24 C 6.353606 8.517317 4.248167 3.509500 7.328911 25 C 5.520174 7.712419 2.867505 4.831652 6.630012 26 C 4.026894 4.366232 4.423737 11.341230 4.654987 27 C 4.401366 4.470754 5.181132 11.509712 4.777739 28 C 5.487561 5.048503 6.530434 12.823739 5.627073 29 C 6.179152 5.509482 7.204391 13.913099 6.302358 30 C 5.919159 5.420656 6.684940 13.783886 6.209287 31 C 4.911711 4.869174 5.359638 12.563992 5.435413 32 H 2.099964 2.150013 6.343746 9.637459 1.081812 33 H 3.230455 2.148390 6.153131 12.272737 3.145201 34 H 3.239207 5.016519 1.915227 8.159881 4.374945 35 H 5.082501 6.127468 3.320759 10.942017 6.139299 36 H 6.885771 8.919589 3.349169 7.712392 8.186267 37 H 6.903030 9.112933 4.071766 5.633644 8.106113 38 H 8.089217 10.321482 5.833797 3.489793 9.127110 39 H 6.612119 8.660290 4.888195 3.492684 7.465578 40 H 5.106337 7.190760 2.519940 5.646309 6.192274 41 H 4.190405 4.534433 4.924464 10.702247 4.578460 42 H 7.126990 6.235598 8.277837 14.915010 7.128080 43 H 6.715601 6.093718 7.445779 14.696240 6.979255 44 H 3.257742 3.958138 4.082525 10.968939 4.115929 45 H 2.515382 4.185040 2.759196 9.212355 3.745355 46 H 5.631210 6.950428 2.986331 9.629682 6.655984 47 H 6.631673 7.912927 3.468294 10.537644 7.735495 48 H 6.078905 6.931774 4.176431 11.319063 6.977636 11 12 13 14 15 11 C 0.000000 12 C 2.521871 0.000000 13 C 3.376541 1.552397 0.000000 14 C 4.787702 2.542295 1.564006 0.000000 15 C 5.880985 3.914509 2.559521 1.532902 0.000000 16 C 5.443590 2.965455 2.519293 1.503169 2.479273 17 C 7.205457 4.782392 4.812477 3.912269 4.669825 18 C 6.664826 4.379519 4.265426 3.667798 4.343455 19 C 10.365994 8.961031 8.922407 8.914774 9.256524 20 C 7.379214 5.359545 5.278035 4.930211 5.474255 21 C 8.372944 6.405188 6.524655 6.142685 6.763633 22 C 9.251401 7.484130 7.590640 7.340285 7.878859 23 C 9.248108 7.672089 7.623010 7.538119 7.927630 24 C 8.357989 6.825602 6.590680 6.593847 6.867439 25 C 7.381006 5.626830 5.335145 5.232168 5.557863 26 C 3.298513 2.514215 1.523577 2.534635 2.995327 27 C 3.715542 3.581480 2.532380 3.619859 3.661987 28 C 4.379193 4.721706 3.806811 4.767106 4.655395 29 C 4.687713 5.080768 4.350507 5.121816 5.094901 30 C 4.358259 4.392346 3.848281 4.420287 4.636208 31 C 3.667635 3.108357 2.562043 3.123455 3.614982 32 H 3.129842 4.455190 5.212031 6.625423 7.624776 33 H 1.081178 2.857385 3.579655 4.861535 5.901360 34 H 4.378965 2.657121 1.921961 2.475972 3.068858 35 H 4.904643 2.737497 2.167647 1.093602 2.154212 36 H 8.124709 5.740388 5.871775 4.948579 5.669387 37 H 8.619701 6.560824 6.817925 6.309392 7.041055 38 H 10.091695 8.347261 8.553592 8.271849 8.857518 39 H 8.604026 7.281116 6.931220 7.069759 7.210100 40 H 6.826529 5.136088 4.615968 4.607003 4.786423 41 H 4.003455 3.821817 2.723782 3.860114 3.813779 42 H 5.520009 6.128683 5.434352 6.172797 6.059308 43 H 5.007386 5.073219 4.697539 5.095315 5.349520 44 H 2.723467 1.091316 2.188169 2.813052 4.223481 45 H 3.300827 1.091453 2.176489 2.731045 4.174187 46 H 6.060771 4.218440 2.781334 2.167862 1.092443 47 H 6.834325 4.708121 3.511275 2.170684 1.092973 48 H 5.862043 4.237242 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735481 6.607680 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719644 3.026246 2.501490 3.716134 1.402242 22 C 5.975443 4.403588 3.772378 2.451178 2.423296 23 C 6.322856 5.203690 4.267625 1.428958 2.798838 24 C 5.540657 4.941973 3.762319 2.451604 2.423591 25 C 4.157490 3.762154 2.485095 3.717191 1.401621 26 C 3.860761 6.240898 5.750921 10.286364 6.758526 27 C 4.869058 7.231765 6.548129 10.520071 7.364668 28 C 6.123421 8.524276 7.900751 11.855020 8.744371 29 C 6.573608 8.983661 8.547366 12.904733 9.541987 30 C 5.868580 8.213061 7.959340 12.724443 9.089802 31 C 4.527046 6.851256 6.606909 11.483765 7.761480 32 H 6.758532 7.930712 7.043819 8.882593 7.136760 33 H 5.722538 7.619961 7.213240 11.281431 8.075560 34 H 2.430956 4.179086 3.163856 7.097583 3.775254 35 H 2.118737 4.261010 4.330079 9.797715 5.699552 36 H 3.489918 1.080586 2.214890 6.603706 2.938923 37 H 4.826185 2.738209 2.728271 4.581821 2.162382 38 H 6.863468 5.067060 4.646696 2.673227 3.406842 39 H 6.182876 5.881433 4.632026 2.674418 3.407154 40 H 3.778454 4.032855 2.685236 4.591847 2.151397 41 H 4.886262 7.128789 6.269240 9.755600 6.899046 42 H 7.638088 10.050612 9.624049 13.922550 10.612539 43 H 6.513909 8.773874 8.661447 13.618663 9.866636 44 H 3.379839 5.135995 5.003895 9.876004 6.124077 45 H 2.551910 3.918833 3.530728 8.121781 4.475400 46 H 2.763979 4.793456 4.183916 8.566037 5.079268 47 H 2.689684 4.480807 4.392784 9.428151 5.578143 48 H 3.434282 5.703985 5.399763 10.234438 6.521948 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426822 1.400862 0.000000 25 C 2.414528 2.788912 2.410298 1.385654 0.000000 26 C 8.032244 9.073193 9.026369 7.917275 6.706588 27 C 8.697550 9.605097 9.358695 8.136148 7.051335 28 C 10.080344 10.988209 10.717690 9.473460 8.413027 29 C 10.841520 11.849038 11.704908 10.515443 9.373692 30 C 10.323875 11.431266 11.449935 10.355114 9.124467 31 C 8.970076 10.101221 10.181090 9.138490 7.876140 32 H 7.917228 8.365084 8.089115 7.319532 6.812187 33 H 9.096717 10.059795 10.113536 9.206233 8.149365 34 H 5.106738 6.000207 5.844639 4.726420 3.533593 35 H 6.800752 8.070075 8.397957 7.541054 6.166347 36 H 2.928520 4.248985 5.272020 5.286246 4.290058 37 H 1.085087 2.132821 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158354 3.409019 3.873519 39 H 3.873716 3.409325 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394010 2.142933 1.084233 41 H 8.249599 9.042498 8.664810 7.390226 6.406722 42 H 11.918932 12.915460 12.742527 11.532544 10.412702 43 H 11.054209 12.213808 12.315567 11.266716 10.003453 44 H 7.090850 8.248145 8.557971 7.779330 6.543239 45 H 5.418953 6.518606 6.814161 6.092897 4.902410 46 H 6.434520 7.421077 7.300053 6.144434 4.914844 47 H 6.773553 7.929202 8.084591 7.121572 5.810534 48 H 7.826556 8.928639 8.928148 7.816270 6.534868 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395957 2.380279 2.723385 2.395500 1.384939 32 H 5.626311 5.611802 6.434425 7.199641 7.211712 33 H 3.139099 3.651136 4.059756 4.058450 3.593009 34 H 3.193686 3.609097 4.993778 5.875527 5.632160 35 H 2.761126 4.038796 4.995882 5.052049 4.099009 36 H 7.294958 8.307920 9.595262 10.023948 9.208581 37 H 8.336522 9.142938 10.512578 11.159993 10.517929 38 H 10.052522 10.629919 12.015178 12.846570 12.382702 39 H 8.139609 8.173581 9.456795 10.591378 10.572991 40 H 5.885301 6.113578 7.452942 8.462796 8.305594 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411440 3.870182 3.380227 2.164331 1.084430 44 H 2.738363 3.986808 4.924686 4.980570 4.046575 45 H 3.459716 4.486824 5.711445 6.134234 5.429872 46 H 3.321293 3.651948 4.734083 5.439961 5.222890 47 H 4.004647 4.723698 5.636632 5.958199 5.404405 48 H 2.663040 3.187350 3.924802 4.234176 3.847354 31 32 33 34 35 31 C 0.000000 32 H 6.474737 0.000000 33 H 3.096641 4.161173 0.000000 34 H 4.431781 5.006264 4.955060 0.000000 35 H 2.827929 7.117711 4.774109 3.479570 0.000000 36 H 7.848877 8.734544 8.544515 5.221370 5.204331 37 H 9.140930 8.379627 9.278430 5.636652 6.814502 38 H 11.036705 9.124250 10.903826 7.024766 8.939321 39 H 9.433601 7.367294 9.477116 5.013452 8.079081 40 H 7.116500 6.442511 7.555984 2.745175 5.623868 41 H 3.368759 5.269162 4.209916 3.169421 4.519594 42 H 3.389588 7.981362 4.825464 6.929591 6.059129 43 H 2.135596 8.002026 4.102809 6.553201 4.570973 44 H 2.802977 5.152989 2.684237 3.639716 2.561259 45 H 4.102921 4.594125 3.789910 2.552691 3.023438 46 H 4.246935 7.399136 6.235512 2.645291 3.062039 47 H 4.425975 8.583118 6.822669 3.878723 2.513590 48 H 3.064515 7.871963 5.722039 3.742020 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306243 0.000000 38 H 4.708678 2.457353 0.000000 39 H 6.300845 4.958543 4.304358 0.000000 40 H 4.762378 4.299319 4.957738 2.473261 0.000000 41 H 8.205808 8.805900 10.089067 7.325676 5.423859 42 H 11.086977 12.243173 13.918261 11.567076 9.481694 43 H 9.720078 11.164944 13.133948 11.536927 9.226438 44 H 6.026929 7.105292 9.057712 8.292734 6.097806 45 H 4.824241 5.524303 7.339408 6.662778 4.587172 46 H 5.804911 6.869983 8.446138 6.371969 4.036488 47 H 5.371503 6.958574 8.857946 7.541249 5.154875 48 H 6.700666 8.106390 9.918053 8.081845 5.697025 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953017 2.522813 0.000000 44 H 4.472758 5.980395 4.525143 0.000000 45 H 4.562841 7.193157 6.080594 1.772827 0.000000 46 H 3.490853 6.395501 6.058336 4.762405 4.401566 47 H 4.892012 6.872575 5.984581 4.908073 4.821360 48 H 3.550089 5.131429 4.545191 4.413757 4.734835 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305669 0.0724291 0.0656209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9869422015 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 733. Iteration 1 A*A^-1 deviation from orthogonality is 3.01D-15 for 1363 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1841. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3130 1504. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 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 -0.000000030 0.000000032 -0.000000126 2 9 0.000000218 0.000000694 0.000000413 3 9 0.000000127 0.000000840 0.000000166 4 8 0.000000024 0.000000129 0.000000003 5 7 0.000000179 -0.000000091 0.000000587 6 7 0.000000168 -0.000000175 0.000000366 7 7 0.000000554 -0.000000079 0.000000887 8 7 -0.000000079 -0.000000118 -0.000000273 9 7 -0.000000438 -0.000001496 -0.000000794 10 6 0.000000282 -0.000000159 0.000000605 11 6 0.000000313 0.000000060 0.000000700 12 6 0.000000137 0.000000125 0.000000360 13 6 -0.000000003 0.000000278 0.000000059 14 6 -0.000000018 0.000000355 -0.000000072 15 6 -0.000000086 0.000000545 -0.000000274 16 6 -0.000000021 0.000000104 -0.000000070 17 6 -0.000000203 -0.000000279 -0.000000197 18 6 -0.000000157 -0.000000264 -0.000000386 19 6 -0.000000398 -0.000001286 -0.000000705 20 6 -0.000000190 -0.000000615 -0.000000364 21 6 -0.000000226 -0.000000822 -0.000000345 22 6 -0.000000262 -0.000001090 -0.000000523 23 6 -0.000000281 -0.000001081 -0.000000595 24 6 -0.000000253 -0.000000836 -0.000000471 25 6 -0.000000256 -0.000000573 -0.000000514 26 6 0.000000102 0.000000524 0.000000219 27 6 0.000000070 0.000000588 0.000000156 28 6 0.000000129 0.000000812 0.000000258 29 6 0.000000217 0.000000998 0.000000367 30 6 0.000000238 0.000000967 0.000000418 31 6 0.000000221 0.000000709 0.000000390 32 1 0.000000248 -0.000000435 0.000000629 33 1 0.000000318 0.000000342 0.000000695 34 1 -0.000000035 -0.000000050 -0.000000084 35 1 0.000000041 0.000000454 0.000000063 36 1 -0.000000159 -0.000000381 -0.000000310 37 1 -0.000000194 -0.000000833 -0.000000345 38 1 -0.000000297 -0.000001246 -0.000000525 39 1 -0.000000333 -0.000000815 -0.000000648 40 1 -0.000000225 -0.000000387 -0.000000476 41 1 0.000000045 0.000000420 0.000000034 42 1 0.000000242 0.000001190 0.000000426 43 1 0.000000293 0.000001115 0.000000531 44 1 0.000000219 0.000000242 0.000000472 45 1 0.000000154 -0.000000099 0.000000279 46 1 -0.000000165 0.000000403 -0.000000382 47 1 -0.000000162 0.000000565 -0.000000390 48 1 -0.000000071 0.000000718 -0.000000214 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001496 RMS 0.000000479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000158 RMS 0.000000033 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= -3.23D-11 DEPred=-9.12D-12 R= 3.54D+00 Trust test= 3.54D+00 RLast= 6.65D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 0 0 0 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00202 0.00317 0.00327 0.00410 0.00712 Eigenvalues --- 0.00898 0.00952 0.01288 0.01420 0.01645 Eigenvalues --- 0.01804 0.01907 0.02040 0.02074 0.02078 Eigenvalues --- 0.02139 0.02148 0.02169 0.02185 0.02193 Eigenvalues --- 0.02201 0.02211 0.02219 0.02235 0.02239 Eigenvalues --- 0.02249 0.02262 0.02273 0.02294 0.02399 Eigenvalues --- 0.02443 0.02499 0.03189 0.04538 0.04757 Eigenvalues --- 0.04868 0.05010 0.05418 0.05540 0.05597 Eigenvalues --- 0.05728 0.05878 0.06340 0.06731 0.07285 Eigenvalues --- 0.07399 0.08509 0.08635 0.09784 0.12676 Eigenvalues --- 0.14997 0.15351 0.15769 0.15883 0.15954 Eigenvalues --- 0.15978 0.16001 0.16001 0.16008 0.16008 Eigenvalues --- 0.16023 0.16050 0.16140 0.16844 0.18044 Eigenvalues --- 0.19048 0.19408 0.20681 0.21645 0.22100 Eigenvalues --- 0.22224 0.22888 0.23098 0.23452 0.23839 Eigenvalues --- 0.24249 0.24522 0.24775 0.24924 0.24999 Eigenvalues --- 0.25064 0.25292 0.25741 0.26078 0.26647 Eigenvalues --- 0.27469 0.28166 0.29513 0.29901 0.30670 Eigenvalues --- 0.32418 0.33454 0.34457 0.34500 0.34558 Eigenvalues --- 0.34681 0.34693 0.34821 0.34920 0.35341 Eigenvalues --- 0.35419 0.35457 0.35474 0.35495 0.35511 Eigenvalues --- 0.35664 0.35882 0.35980 0.36540 0.36860 Eigenvalues --- 0.39679 0.40744 0.41271 0.41931 0.42429 Eigenvalues --- 0.42959 0.43933 0.45504 0.45814 0.46738 Eigenvalues --- 0.46903 0.46988 0.47324 0.47678 0.47735 Eigenvalues --- 0.48094 0.48435 0.49311 0.51190 0.52016 Eigenvalues --- 0.52678 0.54025 0.54336 0.56544 0.59545 Eigenvalues --- 0.62872 0.68093 1.26529 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-2.11994338D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.02130902D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002022 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 -0.00000 0.00000 -0.00000 -0.00000 3.27903 R2 3.23777 -0.00000 0.00000 -0.00000 -0.00000 3.23777 R3 2.55707 0.00000 0.00000 -0.00000 -0.00000 2.55707 R4 2.53667 0.00000 0.00000 0.00000 0.00000 2.53667 R5 2.64916 0.00000 0.00000 0.00000 0.00000 2.64916 R6 1.84578 0.00000 0.00000 -0.00000 -0.00000 1.84578 R7 2.54818 -0.00000 0.00000 -0.00000 -0.00000 2.54818 R8 2.54156 0.00000 0.00000 -0.00000 -0.00000 2.54156 R9 2.72919 0.00000 0.00000 0.00000 0.00000 2.72919 R10 2.49586 0.00000 0.00000 0.00000 0.00000 2.49586 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49618 0.00000 0.00000 0.00000 0.00000 2.49618 R13 2.46433 -0.00000 0.00000 0.00000 0.00000 2.46433 R14 2.60306 0.00000 0.00000 -0.00000 -0.00000 2.60306 R15 2.19649 -0.00000 0.00000 0.00000 0.00000 2.19649 R16 2.04433 -0.00000 0.00000 -0.00000 -0.00000 2.04433 R17 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R18 2.93360 -0.00000 0.00000 0.00000 0.00000 2.93360 R19 2.06229 0.00000 0.00000 -0.00000 -0.00000 2.06229 R20 2.06255 -0.00000 0.00000 -0.00000 -0.00000 2.06255 R21 2.95554 -0.00000 0.00000 -0.00000 -0.00000 2.95554 R22 2.87914 -0.00000 0.00000 -0.00000 -0.00000 2.87914 R23 2.89676 -0.00000 0.00000 0.00000 0.00000 2.89676 R24 2.84058 -0.00000 0.00000 0.00000 0.00000 2.84058 R25 2.06661 0.00000 0.00000 0.00000 0.00000 2.06661 R26 2.06442 -0.00000 0.00000 0.00000 0.00000 2.06442 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06500 -0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59094 0.00000 0.00000 0.00000 0.00000 2.59095 R30 2.04201 -0.00000 0.00000 -0.00000 -0.00000 2.04201 R31 2.77577 0.00000 0.00000 0.00000 0.00000 2.77577 R32 2.70034 -0.00000 0.00000 -0.00000 -0.00000 2.70034 R33 2.64985 0.00000 0.00000 0.00000 0.00000 2.64985 R34 2.64868 0.00000 0.00000 -0.00000 -0.00000 2.64868 R35 2.61651 0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05052 -0.00000 0.00000 -0.00000 -0.00000 2.05052 R37 2.64918 -0.00000 0.00000 0.00000 0.00000 2.64918 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64725 -0.00000 0.00000 -0.00000 -0.00000 2.64725 R40 2.61851 0.00000 0.00000 0.00000 0.00000 2.61851 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 2.63625 -0.00000 0.00000 0.00000 0.00000 2.63625 R44 2.63798 -0.00000 0.00000 -0.00000 -0.00000 2.63798 R45 2.61936 -0.00000 0.00000 -0.00000 -0.00000 2.61936 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61876 0.00000 0.00000 0.00000 0.00000 2.61876 R48 2.62818 0.00000 0.00000 -0.00000 -0.00000 2.62818 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61715 0.00000 0.00000 0.00000 0.00000 2.61715 R51 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56465 0.00000 0.00000 0.00000 0.00000 1.56465 A2 1.85758 0.00000 0.00000 0.00000 0.00000 1.85758 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.11036 0.00000 0.00000 -0.00000 -0.00000 2.11036 A5 2.25826 0.00000 0.00000 0.00000 0.00000 2.25826 A6 1.78747 0.00000 0.00000 0.00000 0.00000 1.78747 A7 1.78454 -0.00000 0.00000 0.00000 0.00000 1.78454 A8 1.96018 -0.00000 0.00000 0.00000 0.00000 1.96018 A9 2.01053 0.00000 0.00000 -0.00000 -0.00000 2.01053 A10 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A11 2.15121 -0.00000 0.00000 0.00000 0.00000 2.15121 A12 1.92827 0.00000 0.00000 0.00000 0.00000 1.92827 A13 2.14580 -0.00000 0.00000 -0.00000 -0.00000 2.14580 A14 2.20906 0.00000 0.00000 0.00000 0.00000 2.20906 A15 1.96613 -0.00000 0.00000 -0.00000 -0.00000 1.96613 A16 1.90001 0.00000 0.00000 0.00000 0.00000 1.90001 A17 1.85811 0.00000 0.00000 -0.00000 -0.00000 1.85811 A18 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A19 1.91261 0.00000 0.00000 -0.00000 -0.00000 1.91261 A20 1.89580 -0.00000 0.00000 0.00000 0.00000 1.89580 A21 1.91772 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000120 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-8.547228D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963930 7.975234 6.692538 2 9 0 -2.001262 10.812197 2.800646 3 9 0 2.380787 9.369808 -0.041612 4 8 0 1.081694 8.427957 4.472777 5 7 0 1.113063 11.199951 5.092890 6 7 0 2.115472 10.928005 5.952835 7 7 0 2.702500 12.609286 4.559577 8 7 0 -0.488441 7.381190 6.490048 9 7 0 3.763522 4.213867 11.973991 10 6 0 3.041953 11.797871 5.593185 11 6 0 1.480436 12.199209 4.271079 12 6 0 -0.110829 10.433501 5.113687 13 6 0 -0.055748 9.193711 4.181044 14 6 0 -1.351872 8.340595 4.376922 15 6 0 -1.362352 7.116078 3.454840 16 6 0 -1.474214 7.892842 5.806631 17 6 0 -2.183561 7.277737 8.049043 18 6 0 -0.863940 7.032998 7.768804 19 6 0 2.979741 4.694534 11.262892 20 6 0 0.123598 6.439556 8.679948 21 6 0 -0.114774 6.363648 10.059694 22 6 0 0.815692 5.790159 10.909669 23 6 0 2.015254 5.284745 10.389202 24 6 0 2.268879 5.362438 9.013683 25 6 0 1.328766 5.935268 8.172202 26 6 0 0.065413 9.648017 2.731832 27 6 0 1.181925 9.294127 1.974003 28 6 0 1.294464 9.726220 0.661786 29 6 0 0.328216 10.510800 0.052514 30 6 0 -0.790364 10.871020 0.796337 31 6 0 -0.900857 10.438657 2.107409 32 1 0 3.995473 11.851800 6.101327 33 1 0 0.834205 12.593221 3.499012 34 1 0 0.907116 7.988422 5.327388 35 1 0 -2.211778 8.973384 4.140055 36 1 0 -2.733604 7.070140 8.955698 37 1 0 -1.028480 6.771449 10.479521 38 1 0 0.624278 5.738268 11.976020 39 1 0 3.197561 4.971630 8.611800 40 1 0 1.519910 5.989502 7.106329 41 1 0 1.956951 8.682328 2.418510 42 1 0 0.450732 10.829925 -0.976326 43 1 0 -1.578966 11.482783 0.372260 44 1 0 -0.940221 11.085500 4.834442 45 1 0 -0.254946 10.108842 6.145721 46 1 0 -0.479323 6.499205 3.636942 47 1 0 -2.254902 6.511471 3.634827 48 1 0 -1.362593 7.423915 2.406345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911406 0.000000 3 F 8.709742 5.418604 0.000000 4 O 4.636741 4.240900 4.791079 0.000000 5 N 5.438708 3.886354 5.596396 2.840681 0.000000 6 N 5.921684 5.186251 6.199336 3.083749 1.348438 7 N 7.624460 5.333736 5.636369 4.485315 2.190196 8 N 2.553808 5.260430 7.406055 2.762323 4.370332 9 N 9.343459 12.685461 13.148018 9.012156 10.157748 10 C 7.203593 5.848405 6.171188 4.056384 2.080486 11 C 6.592254 4.025940 5.235976 3.797633 1.344936 12 C 4.083630 3.011196 5.823804 2.419728 1.444226 13 C 4.031106 2.882710 4.878374 1.401878 2.494510 14 C 2.845047 3.002527 5.874986 2.437019 3.842451 15 C 3.712935 3.807555 5.596031 2.954756 5.048654 16 C 1.735187 4.223311 7.158519 2.932265 4.259154 17 C 1.713355 6.330190 9.522013 4.977406 5.915263 18 C 2.540889 6.344953 8.774481 4.073720 5.332218 19 C 8.184031 11.569174 12.247805 7.977887 9.158267 20 C 3.980067 7.628972 9.473483 4.750997 6.042134 21 C 4.696024 8.720218 10.830568 6.075076 7.040352 22 C 6.069949 9.945468 11.627293 6.961487 7.949163 23 C 6.759906 10.211332 11.208177 6.764273 7.990903 24 C 6.292592 9.302462 9.903024 5.605947 7.126365 25 C 4.977761 7.982927 8.964906 4.467693 6.102915 26 C 5.259497 2.373014 3.623582 2.356324 3.013413 27 C 6.418112 3.622230 2.346423 2.646539 3.655730 28 C 7.587479 4.076257 1.342347 4.031676 4.673272 29 C 7.833086 3.615181 2.350270 4.944157 5.147456 30 C 6.919187 2.342432 3.607214 4.794723 4.710795 31 C 5.598940 1.353145 4.065700 3.683530 3.680834 32 H 7.988152 6.923589 6.819325 4.781734 3.122521 33 H 6.778661 3.420473 5.031732 4.284728 2.135278 34 H 4.104730 4.776692 5.736383 0.976743 3.226658 35 H 2.842042 2.284637 6.223756 3.354870 4.113400 36 H 2.448293 7.240440 10.601747 6.041253 6.839113 37 H 4.419989 8.731498 11.360845 6.578588 7.294767 38 H 6.767159 10.808594 12.676627 7.983878 8.800362 39 H 7.118229 9.742150 9.741284 5.792633 7.451164 40 H 4.921298 7.361789 7.953656 3.615756 5.600736 41 H 6.556094 4.511077 2.589297 2.247398 3.768671 42 H 8.866829 4.503122 2.594368 5.988346 6.116452 43 H 7.359819 2.554423 4.507282 5.764140 5.441631 44 H 4.149901 2.310158 6.143988 3.358791 2.072647 45 H 3.491401 3.838470 6.765822 2.722264 2.042161 46 H 4.205781 4.649471 5.472874 2.618297 5.172280 47 H 3.463368 4.388215 6.570837 3.938014 5.954073 48 H 4.608653 3.470421 4.877692 3.354516 5.254030 6 7 8 9 10 6 N 0.000000 7 N 2.261078 0.000000 8 N 4.432703 6.421979 0.000000 9 N 9.167880 11.250883 7.627893 0.000000 10 C 1.320751 1.357191 5.724956 9.937427 0.000000 11 C 2.201712 1.320922 5.658057 11.327534 2.085035 12 C 2.430045 3.599430 3.369505 10.037839 3.468639 13 C 3.295635 4.406514 2.967146 10.005783 4.286203 14 C 4.604418 5.890077 2.476141 10.045526 5.721691 15 C 5.732890 6.922341 3.169620 10.357284 6.774187 16 C 4.703130 6.422221 1.304069 8.888479 5.974159 17 C 6.016662 8.029656 2.305341 7.756307 7.332724 18 C 5.229313 7.356196 1.377481 6.858899 6.534014 19 C 8.234065 10.375673 6.482781 1.162331 9.088831 20 C 5.617017 7.854538 2.461083 5.390125 6.837869 21 C 6.532507 8.786144 3.730602 4.829831 7.710085 22 C 7.256520 9.507061 4.874955 3.508159 8.325493 23 C 7.178982 9.386466 5.085958 2.591288 8.153325 24 C 6.353570 8.517270 4.248165 3.509501 7.328864 25 C 5.520137 7.712374 2.867502 4.831652 6.629966 26 C 4.026906 4.366233 4.423736 11.341229 4.654997 27 C 4.401383 4.470752 5.181131 11.509711 4.777752 28 C 5.487581 5.048506 6.530433 12.823738 5.627091 29 C 6.179169 5.509491 7.204390 13.913098 6.302377 30 C 5.919172 5.420667 6.684939 13.783885 6.209303 31 C 4.911721 4.869182 5.359638 12.563991 5.435425 32 H 2.099964 2.150013 6.343732 9.637427 1.081812 33 H 3.230454 2.148390 6.153126 12.272723 3.145201 34 H 3.239206 5.016505 1.915226 8.159881 4.374938 35 H 5.082500 6.127471 3.320759 10.942018 6.139300 36 H 6.885771 8.919598 3.349169 7.712394 8.186268 37 H 6.903062 9.112973 4.071771 5.633644 8.106147 38 H 8.089239 10.321508 5.833800 3.489793 9.127131 39 H 6.612066 8.660219 4.888192 3.492684 7.465509 40 H 5.106276 7.190689 2.519935 5.646309 6.192203 41 H 4.190423 4.534425 4.924462 10.702246 4.578471 42 H 7.127009 6.235608 8.277836 14.915009 7.128101 43 H 6.715613 6.093732 7.445780 14.696239 6.979271 44 H 3.257739 3.958142 4.082530 10.968942 4.115929 45 H 2.515376 4.185040 2.759197 9.212358 3.745352 46 H 5.631215 6.950420 2.986334 9.629688 6.655984 47 H 6.631675 7.912923 3.468297 10.537650 7.735494 48 H 6.078912 6.931771 4.176433 11.319068 6.977640 11 12 13 14 15 11 C 0.000000 12 C 2.521872 0.000000 13 C 3.376534 1.552397 0.000000 14 C 4.787700 2.542295 1.564006 0.000000 15 C 5.880979 3.914509 2.559521 1.532902 0.000000 16 C 5.443590 2.965457 2.519293 1.503169 2.479273 17 C 7.205469 4.782403 4.812480 3.912269 4.669820 18 C 6.664827 4.379525 4.265428 3.667799 4.343455 19 C 10.365979 8.961032 8.922408 8.914775 9.256528 20 C 7.379210 5.359550 5.278037 4.930212 5.474256 21 C 8.372965 6.405209 6.524666 6.142689 6.763630 22 C 9.251415 7.484148 7.590650 7.340288 7.878858 23 C 9.248096 7.672091 7.623011 7.538121 7.927633 24 C 8.357953 6.825589 6.590671 6.593846 6.867447 25 C 7.380970 5.626815 5.335135 5.232166 5.557870 26 C 3.298507 2.514215 1.523577 2.534634 2.995325 27 C 3.715530 3.581480 2.532380 3.619858 3.661984 28 C 4.379184 4.721707 3.806811 4.767104 4.655391 29 C 4.687710 5.080768 4.350507 5.121815 5.094898 30 C 4.358261 4.392345 3.848281 4.420286 4.636206 31 C 3.667638 3.108356 2.562043 3.123455 3.614980 32 H 3.129842 4.455190 5.212035 6.625422 7.624778 33 H 1.081178 2.857386 3.579644 4.861531 5.901349 34 H 4.378951 2.657121 1.921961 2.475972 3.068860 35 H 4.904647 2.737497 2.167646 1.093602 2.154212 36 H 8.124724 5.740400 5.871779 4.948578 5.669380 37 H 8.619744 6.560860 6.817945 6.309398 7.041049 38 H 10.091724 8.347288 8.553606 8.271854 8.857515 39 H 8.603969 7.281090 6.931204 7.069756 7.210111 40 H 6.826468 5.136055 4.615945 4.606998 4.786437 41 H 4.003439 3.821819 2.723783 3.860112 3.813777 42 H 5.520008 6.128683 5.434352 6.172796 6.059304 43 H 5.007393 5.073218 4.697539 5.095315 5.349517 44 H 2.723473 1.091316 2.188170 2.813056 4.223484 45 H 3.300829 1.091452 2.176489 2.731043 4.174186 46 H 6.060761 4.218441 2.781335 2.167862 1.092443 47 H 6.834320 4.708121 3.511275 2.170683 1.092973 48 H 5.862037 4.237242 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735482 6.607681 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719646 3.026244 2.501491 3.716134 1.402242 22 C 5.975445 4.403587 3.772379 2.451178 2.423296 23 C 6.322857 5.203691 4.267626 1.428957 2.798839 24 C 5.540657 4.941976 3.762320 2.451604 2.423591 25 C 4.157489 3.762157 2.485095 3.717191 1.401621 26 C 3.860761 6.240901 5.750922 10.286364 6.758527 27 C 4.869056 7.231766 6.548128 10.520069 7.364668 28 C 6.123420 8.524276 7.900750 11.855019 8.744370 29 C 6.573607 8.983663 8.547366 12.904732 9.541987 30 C 5.868580 8.213064 7.959341 12.724443 9.089803 31 C 4.527047 6.851260 6.606911 11.483765 7.761481 32 H 6.758525 7.930707 7.043807 8.882563 7.136742 33 H 5.722540 7.619978 7.213245 11.281419 8.075559 34 H 2.430955 4.179087 3.163856 7.097583 3.775255 35 H 2.118737 4.261010 4.330079 9.797716 5.699552 36 H 3.489918 1.080586 2.214891 6.603708 2.938924 37 H 4.826189 2.738204 2.728272 4.581821 2.162382 38 H 6.863470 5.067057 4.646696 2.673227 3.406842 39 H 6.182875 5.881437 4.632027 2.674419 3.407154 40 H 3.778452 4.032859 2.685236 4.591847 2.151397 41 H 4.886261 7.128788 6.269239 9.755599 6.899045 42 H 7.638087 10.050613 9.624049 13.922549 10.612539 43 H 6.513910 8.773878 8.661449 13.618663 9.866638 44 H 3.379847 5.136012 5.003906 9.876007 6.124086 45 H 2.551912 3.918845 3.530735 8.121784 4.475406 46 H 2.763979 4.793451 4.183915 8.566042 5.079270 47 H 2.689683 4.480799 4.392782 9.428156 5.578144 48 H 3.434282 5.703981 5.399762 10.234442 6.521949 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426822 1.400862 0.000000 25 C 2.414528 2.788911 2.410298 1.385655 0.000000 26 C 8.032254 9.073202 9.026369 7.917266 6.706577 27 C 8.697559 9.605105 9.358694 8.136138 7.051324 28 C 10.080353 10.988216 10.717689 9.473450 8.413016 29 C 10.841529 11.849046 11.704908 10.515434 9.373682 30 C 10.323885 11.431274 11.449935 10.355106 9.124458 31 C 8.970087 10.101230 10.181091 9.138482 7.876131 32 H 7.917235 8.365085 8.089088 7.319478 6.812136 33 H 9.096741 10.059812 10.113526 9.206199 8.149333 34 H 5.106748 6.000215 5.844639 4.726411 3.533581 35 H 6.800755 8.070078 8.397957 7.541052 6.166344 36 H 2.928516 4.248983 5.272022 5.286251 4.290064 37 H 1.085087 2.132821 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158354 3.409018 3.873519 39 H 3.873716 3.409324 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394009 2.142933 1.084233 41 H 8.249608 9.042505 8.664809 7.390215 6.406710 42 H 11.918942 12.915468 12.742526 11.532534 10.412692 43 H 11.054219 12.213817 12.315567 11.266708 10.003444 44 H 7.090875 8.248166 8.557976 7.779320 6.543228 45 H 5.418977 6.518626 6.814165 6.092885 4.902396 46 H 6.434517 7.421075 7.300057 6.144444 4.914854 47 H 6.773546 7.929197 8.084595 7.121585 5.810547 48 H 7.826555 8.928639 8.928152 7.816277 6.534874 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395956 2.380279 2.723385 2.395500 1.384939 32 H 5.626324 5.611822 6.434450 7.199666 7.211732 33 H 3.139082 3.651107 4.059727 4.058430 3.593000 34 H 3.193685 3.609096 4.993778 5.875526 5.632160 35 H 2.761127 4.038796 4.995883 5.052050 4.099011 36 H 7.294960 8.307921 9.595262 10.023949 9.208585 37 H 8.336541 9.142955 10.512595 11.160010 10.517948 38 H 10.052536 10.629932 12.015190 12.846584 12.382716 39 H 8.139592 8.173562 9.456777 10.591361 10.572975 40 H 5.885280 6.113555 7.452921 8.462776 8.305576 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411440 3.870182 3.380227 2.164331 1.084429 44 H 2.738362 3.986807 4.924684 4.980567 4.046572 45 H 3.459715 4.486825 5.711446 6.134234 5.429871 46 H 3.321291 3.651945 4.734078 5.439957 5.222887 47 H 4.004645 4.723695 5.636629 5.958196 5.404403 48 H 2.663038 3.187347 3.924798 4.234172 3.847350 31 32 33 34 35 31 C 0.000000 32 H 6.474751 0.000000 33 H 3.096635 4.161173 0.000000 34 H 4.431781 5.006258 4.955043 0.000000 35 H 2.827930 7.117712 4.774115 3.479570 0.000000 36 H 7.848880 8.734539 8.544536 5.221371 5.204330 37 H 9.140949 8.379657 9.278476 5.636668 6.814509 38 H 11.036720 9.124267 10.903858 7.024778 8.939325 39 H 9.433585 7.367216 9.477062 5.013436 8.079077 40 H 7.116481 6.442436 7.555927 2.745147 5.623862 41 H 3.368759 5.269181 4.209884 3.169421 4.519594 42 H 3.389588 7.981390 4.825445 6.929591 6.059130 43 H 2.135596 8.002046 4.102809 6.553201 4.570975 44 H 2.802974 5.152988 2.684247 3.639717 2.561263 45 H 4.102919 4.594119 3.789916 2.552693 3.023434 46 H 4.246933 7.399139 6.235496 2.645295 3.062039 47 H 4.425973 8.583119 6.822662 3.878725 2.513589 48 H 3.064512 7.871970 5.722025 3.742023 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306231 0.000000 38 H 4.708673 2.457352 0.000000 39 H 6.300852 4.958543 4.304358 0.000000 40 H 4.762386 4.299319 4.957738 2.473261 0.000000 41 H 8.205808 8.805916 10.089079 7.325656 5.423834 42 H 11.086978 12.243191 13.918274 11.567059 9.481675 43 H 9.720082 11.164963 13.133962 11.536912 9.226421 44 H 6.026947 7.105332 9.057742 8.292713 6.097780 45 H 4.824253 5.524343 7.339437 6.662755 4.587139 46 H 5.804904 6.869976 8.446134 6.371984 4.036506 47 H 5.371493 6.958558 8.857936 7.541269 5.154900 48 H 6.700660 8.106387 9.918051 8.081854 5.697035 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953017 2.522812 0.000000 44 H 4.472758 5.980393 4.525140 0.000000 45 H 4.562843 7.193157 6.080591 1.772827 0.000000 46 H 3.490850 6.395497 6.058333 4.762408 4.401567 47 H 4.892009 6.872571 5.984578 4.908076 4.821359 48 H 3.550087 5.131424 4.545187 4.413758 4.734833 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305668 0.0724292 0.0656209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9870278390 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 547. Iteration 1 A*A^-1 deviation from orthogonality is 3.59D-15 for 1331 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 547. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 3047 2475. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 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 -0.000000029 0.000000034 -0.000000040 2 9 0.000000201 0.000000698 0.000000398 3 9 0.000000091 0.000000867 0.000000182 4 8 0.000000017 0.000000121 -0.000000165 5 7 0.000000149 0.000000025 0.000000418 6 7 0.000000290 -0.000000280 0.000000673 7 7 0.000000164 -0.000000068 0.000000767 8 7 -0.000000077 -0.000000095 -0.000000291 9 7 -0.000000390 -0.000001526 -0.000000749 10 6 0.000000302 -0.000000313 0.000000500 11 6 0.000000396 0.000000250 0.000000707 12 6 0.000000276 0.000000055 0.000000292 13 6 0.000000154 0.000000325 0.000000191 14 6 0.000000034 0.000000253 -0.000000030 15 6 -0.000000150 0.000000507 -0.000000247 16 6 -0.000000163 0.000000081 -0.000000208 17 6 -0.000000122 -0.000000187 -0.000000379 18 6 -0.000000219 -0.000000433 -0.000000022 19 6 -0.000000548 -0.000001202 -0.000000865 20 6 -0.000000195 -0.000000541 -0.000000424 21 6 -0.000000224 -0.000000819 -0.000000439 22 6 -0.000000113 -0.000001095 -0.000000568 23 6 -0.000000280 -0.000001094 -0.000000472 24 6 -0.000000390 -0.000000821 -0.000000515 25 6 -0.000000168 -0.000000629 -0.000000437 26 6 0.000000156 0.000000532 0.000000182 27 6 0.000000145 0.000000545 0.000000130 28 6 0.000000112 0.000000825 0.000000187 29 6 0.000000245 0.000001010 0.000000382 30 6 0.000000252 0.000000949 0.000000450 31 6 0.000000112 0.000000781 0.000000249 32 1 0.000000282 -0.000000442 0.000000659 33 1 0.000000381 0.000000322 0.000000813 34 1 -0.000000085 -0.000000053 0.000000032 35 1 0.000000067 0.000000501 0.000000064 36 1 -0.000000124 -0.000000402 -0.000000281 37 1 -0.000000189 -0.000000787 -0.000000329 38 1 -0.000000292 -0.000001211 -0.000000532 39 1 -0.000000354 -0.000000845 -0.000000639 40 1 -0.000000243 -0.000000436 -0.000000477 41 1 0.000000020 0.000000439 0.000000065 42 1 0.000000254 0.000001182 0.000000443 43 1 0.000000287 0.000001108 0.000000542 44 1 0.000000227 0.000000219 0.000000454 45 1 0.000000099 -0.000000044 0.000000342 46 1 -0.000000140 0.000000424 -0.000000384 47 1 -0.000000150 0.000000557 -0.000000405 48 1 -0.000000066 0.000000715 -0.000000228 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001526 RMS 0.000000482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000223 RMS 0.000000049 Search for a local minimum. Step number 57 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 57 DE= 3.59D-11 DEPred=-8.55D-12 R=-4.20D+00 Trust test=-4.20D+00 RLast= 6.54D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 0 0 0 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00204 0.00296 0.00325 0.00408 0.00729 Eigenvalues --- 0.00898 0.00960 0.01293 0.01411 0.01644 Eigenvalues --- 0.01804 0.01908 0.02041 0.02074 0.02078 Eigenvalues --- 0.02139 0.02150 0.02170 0.02185 0.02193 Eigenvalues --- 0.02201 0.02210 0.02220 0.02235 0.02240 Eigenvalues --- 0.02250 0.02262 0.02272 0.02295 0.02405 Eigenvalues --- 0.02442 0.02499 0.03194 0.04541 0.04756 Eigenvalues --- 0.04899 0.05006 0.05427 0.05547 0.05599 Eigenvalues --- 0.05705 0.05912 0.06375 0.06728 0.07276 Eigenvalues --- 0.07414 0.08506 0.08631 0.09787 0.12665 Eigenvalues --- 0.14979 0.15349 0.15805 0.15884 0.15955 Eigenvalues --- 0.15977 0.16001 0.16001 0.16008 0.16009 Eigenvalues --- 0.16024 0.16050 0.16139 0.16841 0.18177 Eigenvalues --- 0.19036 0.19411 0.20618 0.21742 0.22115 Eigenvalues --- 0.22265 0.22899 0.23089 0.23453 0.23835 Eigenvalues --- 0.24240 0.24529 0.24775 0.24923 0.24999 Eigenvalues --- 0.25066 0.25291 0.25738 0.26088 0.26637 Eigenvalues --- 0.27446 0.28172 0.29515 0.29875 0.30660 Eigenvalues --- 0.32433 0.33471 0.34457 0.34504 0.34557 Eigenvalues --- 0.34683 0.34694 0.34818 0.34914 0.35342 Eigenvalues --- 0.35419 0.35456 0.35473 0.35495 0.35512 Eigenvalues --- 0.35664 0.35882 0.35981 0.36534 0.36900 Eigenvalues --- 0.39708 0.40731 0.41238 0.41914 0.42434 Eigenvalues --- 0.42947 0.43970 0.45500 0.45849 0.46737 Eigenvalues --- 0.46915 0.46996 0.47437 0.47682 0.47756 Eigenvalues --- 0.48096 0.48438 0.49271 0.51287 0.52003 Eigenvalues --- 0.52660 0.54025 0.54350 0.56553 0.59522 Eigenvalues --- 0.62784 0.68129 1.26511 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-4.52307556D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.03863788D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002912 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 0.00000 0.00000 0.00000 0.00000 3.27903 R2 3.23777 -0.00000 0.00000 0.00000 0.00000 3.23777 R3 2.55707 0.00000 0.00000 0.00000 0.00000 2.55707 R4 2.53667 -0.00000 0.00000 -0.00000 -0.00000 2.53667 R5 2.64916 -0.00000 0.00000 -0.00000 -0.00000 2.64916 R6 1.84578 0.00000 0.00000 0.00000 0.00000 1.84578 R7 2.54818 0.00000 0.00000 0.00000 0.00000 2.54818 R8 2.54156 -0.00000 0.00000 0.00000 0.00000 2.54156 R9 2.72919 -0.00000 0.00000 -0.00000 -0.00000 2.72919 R10 2.49586 0.00000 0.00000 -0.00000 -0.00000 2.49586 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49618 -0.00000 0.00000 -0.00000 -0.00000 2.49618 R13 2.46433 0.00000 0.00000 -0.00000 -0.00000 2.46433 R14 2.60306 0.00000 0.00000 0.00000 0.00000 2.60306 R15 2.19649 0.00000 0.00000 0.00000 0.00000 2.19649 R16 2.04433 0.00000 0.00000 0.00000 0.00000 2.04433 R17 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R18 2.93360 0.00000 0.00000 -0.00000 -0.00000 2.93360 R19 2.06229 -0.00000 0.00000 0.00000 0.00000 2.06229 R20 2.06255 0.00000 0.00000 0.00000 0.00000 2.06255 R21 2.95554 0.00000 0.00000 0.00000 0.00000 2.95554 R22 2.87914 0.00000 0.00000 0.00000 0.00000 2.87914 R23 2.89676 0.00000 0.00000 -0.00000 -0.00000 2.89676 R24 2.84058 0.00000 0.00000 -0.00000 -0.00000 2.84058 R25 2.06661 0.00000 0.00000 -0.00000 -0.00000 2.06661 R26 2.06442 0.00000 0.00000 -0.00000 -0.00000 2.06442 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59095 -0.00000 0.00000 -0.00000 -0.00000 2.59094 R30 2.04201 -0.00000 0.00000 0.00000 0.00000 2.04201 R31 2.77577 -0.00000 0.00000 -0.00000 -0.00000 2.77577 R32 2.70034 -0.00000 0.00000 -0.00000 -0.00000 2.70034 R33 2.64985 -0.00000 0.00000 -0.00000 -0.00000 2.64985 R34 2.64868 0.00000 0.00000 0.00000 0.00000 2.64868 R35 2.61651 -0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05052 0.00000 0.00000 0.00000 0.00000 2.05052 R37 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64725 -0.00000 0.00000 0.00000 0.00000 2.64725 R40 2.61851 -0.00000 0.00000 -0.00000 -0.00000 2.61851 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 2.63625 0.00000 0.00000 0.00000 0.00000 2.63625 R44 2.63798 0.00000 0.00000 0.00000 0.00000 2.63798 R45 2.61936 0.00000 0.00000 0.00000 0.00000 2.61936 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61876 -0.00000 0.00000 -0.00000 -0.00000 2.61876 R48 2.62818 -0.00000 0.00000 -0.00000 -0.00000 2.62818 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61715 -0.00000 0.00000 -0.00000 -0.00000 2.61715 R51 2.04927 -0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56465 0.00000 0.00000 -0.00000 -0.00000 1.56465 A2 1.85758 -0.00000 0.00000 0.00000 0.00000 1.85758 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.11036 0.00000 0.00000 0.00000 0.00000 2.11036 A5 2.25826 -0.00000 0.00000 -0.00000 -0.00000 2.25826 A6 1.78747 -0.00000 0.00000 -0.00000 -0.00000 1.78747 A7 1.78454 0.00000 0.00000 0.00000 0.00000 1.78454 A8 1.96018 0.00000 0.00000 -0.00000 -0.00000 1.96018 A9 2.01053 0.00000 0.00000 0.00000 0.00000 2.01053 A10 2.12142 -0.00000 0.00000 -0.00000 -0.00000 2.12142 A11 2.15121 -0.00000 0.00000 -0.00000 -0.00000 2.15121 A12 1.92827 -0.00000 0.00000 0.00000 0.00000 1.92827 A13 2.14580 -0.00000 0.00000 -0.00000 -0.00000 2.14580 A14 2.20906 0.00000 0.00000 0.00000 0.00000 2.20906 A15 1.96613 0.00000 0.00000 0.00000 0.00000 1.96613 A16 1.90001 -0.00000 0.00000 -0.00000 -0.00000 1.90001 A17 1.85811 -0.00000 0.00000 0.00000 0.00000 1.85811 A18 1.92877 -0.00000 0.00000 -0.00000 -0.00000 1.92877 A19 1.91261 -0.00000 0.00000 0.00000 0.00000 1.91261 A20 1.89580 0.00000 0.00000 -0.00000 -0.00000 1.89580 A21 1.91772 0.00000 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3.13842 -0.00000 0.00000 -0.00000 -0.00000 3.13842 D122 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D123 -0.00389 0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14058 0.00000 0.00000 0.00000 0.00000 3.14058 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=-1.711354D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963925 7.975241 6.692538 2 9 0 -2.001262 10.812188 2.800645 3 9 0 2.380802 9.369826 -0.041604 4 8 0 1.081698 8.427953 4.472778 5 7 0 1.113052 11.199955 5.092890 6 7 0 2.115477 10.928004 5.952815 7 7 0 2.702465 12.609318 4.559580 8 7 0 -0.488440 7.381179 6.490044 9 7 0 3.763512 4.213852 11.973990 10 6 0 3.041943 11.797887 5.593167 11 6 0 1.480402 12.199233 4.271093 12 6 0 -0.110831 10.433493 5.113690 13 6 0 -0.055744 9.193706 4.181044 14 6 0 -1.351867 8.340586 4.376918 15 6 0 -1.362340 7.116068 3.454837 16 6 0 -1.474212 7.892834 5.806627 17 6 0 -2.183556 7.277746 8.049045 18 6 0 -0.863938 7.032997 7.768803 19 6 0 2.979734 4.694521 11.262891 20 6 0 0.123598 6.439553 8.679948 21 6 0 -0.114754 6.363690 10.059699 22 6 0 0.815710 5.790199 10.909675 23 6 0 2.015249 5.284736 10.389202 24 6 0 2.268854 5.362384 9.013676 25 6 0 1.328744 5.935218 8.172195 26 6 0 0.065418 9.648016 2.731834 27 6 0 1.181934 9.294134 1.974007 28 6 0 1.294475 9.726231 0.661792 29 6 0 0.328225 10.510808 0.052519 30 6 0 -0.790358 10.871021 0.796340 31 6 0 -0.900854 10.438654 2.107410 32 1 0 3.995470 11.851816 6.101296 33 1 0 0.834155 12.593254 3.499044 34 1 0 0.907120 7.988416 5.327387 35 1 0 -2.211774 8.973372 4.140048 36 1 0 -2.733598 7.070156 8.955702 37 1 0 -1.028440 6.771531 10.479529 38 1 0 0.624313 5.738344 11.976031 39 1 0 3.197518 4.971538 8.611789 40 1 0 1.519871 5.989418 7.106318 41 1 0 1.956961 8.682337 2.418514 42 1 0 0.450743 10.829936 -0.976320 43 1 0 -1.578962 11.482782 0.372263 44 1 0 -0.940229 11.085486 4.834448 45 1 0 -0.254945 10.108832 6.145725 46 1 0 -0.479310 6.499199 3.636942 47 1 0 -2.254889 6.511458 3.634820 48 1 0 -1.362578 7.423905 2.406342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911396 0.000000 3 F 8.709743 5.418604 0.000000 4 O 4.636739 4.240901 4.791078 0.000000 5 N 5.438694 3.886348 5.596391 2.840689 0.000000 6 N 5.921682 5.186244 6.199305 3.083742 1.348438 7 N 7.624444 5.333721 5.636371 4.485335 2.190196 8 N 2.553808 5.260429 7.406058 2.762324 4.370339 9 N 9.343458 12.685461 13.148021 9.012157 10.157761 10 C 7.203589 5.848393 6.171162 4.056388 2.080486 11 C 6.592234 4.025928 5.235993 3.797656 1.344937 12 C 4.083614 3.011198 5.823803 2.419728 1.444226 13 C 4.031100 2.882711 4.878374 1.401877 2.494511 14 C 2.845049 3.002527 5.874988 2.437019 3.842452 15 C 3.712945 3.807557 5.596037 2.954754 5.048655 16 C 1.735187 4.223308 7.158522 2.932266 4.259155 17 C 1.713355 6.330182 9.522014 4.977404 5.915251 18 C 2.540889 6.344949 8.774483 4.073719 5.332217 19 C 8.184029 11.569173 12.247808 7.977888 9.158279 20 C 3.980067 7.628969 9.473485 4.750997 6.042137 21 C 4.696025 8.720201 10.830557 6.075062 7.040323 22 C 6.069950 9.945454 11.627284 6.961476 7.949141 23 C 6.759905 10.211330 11.208180 6.764274 7.990913 24 C 6.292590 9.302473 9.903041 5.605962 7.126407 25 C 4.977759 7.982939 8.964923 4.467712 6.102957 26 C 5.259493 2.373014 3.623582 2.356324 3.013410 27 C 6.418112 3.622230 2.346423 2.646539 3.655726 28 C 7.587478 4.076257 1.342347 4.031676 4.673266 29 C 7.833084 3.615181 2.350270 4.944157 5.147448 30 C 6.919182 2.342432 3.607214 4.794723 4.710787 31 C 5.598934 1.353145 4.065700 3.683530 3.680827 32 H 7.988153 6.923577 6.819285 4.781733 3.122521 33 H 6.778632 3.420460 5.031778 4.284759 2.135278 34 H 4.104729 4.776693 5.736383 0.976743 3.226666 35 H 2.842042 2.284635 6.223756 3.354869 4.113399 36 H 2.448294 7.240431 10.601749 6.041251 6.839099 37 H 4.419991 8.731469 11.360823 6.578562 7.294711 38 H 6.767160 10.808572 12.676611 7.983859 8.800323 39 H 7.118226 9.742171 9.741313 5.792661 7.451229 40 H 4.921294 7.361814 7.953687 3.615797 5.600811 41 H 6.556095 4.511077 2.589298 2.247397 3.768669 42 H 8.866827 4.503122 2.594367 5.988346 6.116443 43 H 7.359813 2.554423 4.507282 5.764140 5.441623 44 H 4.149875 2.310159 6.143990 3.358791 2.072646 45 H 3.491387 3.838475 6.765820 2.722263 2.042162 46 H 4.205791 4.649473 5.472882 2.618293 5.172282 47 H 3.463384 4.388217 6.570844 3.938012 5.954074 48 H 4.608662 3.470425 4.877698 3.354513 5.254031 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432715 6.421994 0.000000 9 N 9.167901 11.250918 7.627892 0.000000 10 C 1.320751 1.357191 5.724972 9.937462 0.000000 11 C 2.201712 1.320921 5.658068 11.327557 2.085035 12 C 2.430046 3.599429 3.369504 10.037838 3.468639 13 C 3.295628 4.406520 2.967147 10.005782 4.286201 14 C 4.604417 5.890081 2.476140 10.045524 5.721692 15 C 5.732885 6.922348 3.169617 10.357278 6.774186 16 C 4.703136 6.422225 1.304069 8.888478 5.974166 17 C 6.016664 8.029647 2.305341 7.756306 7.332725 18 C 5.229322 7.356202 1.377481 6.858898 6.534024 19 C 8.234085 10.375706 6.482780 1.162331 9.088864 20 C 5.617030 7.854552 2.461083 5.390124 6.837886 21 C 6.532487 8.786120 3.730598 4.829831 7.710067 22 C 7.256506 9.507046 4.874952 3.508159 8.325484 23 C 7.179000 9.386493 5.085957 2.591288 8.153354 24 C 6.353622 8.517338 4.248167 3.509500 7.328932 25 C 5.520190 7.712438 2.867506 4.831651 6.630031 26 C 4.026889 4.366232 4.423737 11.341230 4.654984 27 C 4.401358 4.470755 5.181133 11.509713 4.777734 28 C 5.487553 5.048504 6.530435 12.823740 5.627066 29 C 6.179144 5.509480 7.204391 13.913100 6.302351 30 C 5.919153 5.420652 6.684940 13.783886 6.209281 31 C 4.911706 4.869171 5.359638 12.563992 5.435409 32 H 2.099964 2.150013 6.343751 9.637471 1.081812 33 H 3.230455 2.148390 6.153134 12.272743 3.145201 34 H 3.239207 5.016525 1.915228 8.159881 4.374948 35 H 5.082501 6.127467 3.320759 10.942017 6.139298 36 H 6.885771 8.919584 3.349169 7.712391 8.186266 37 H 6.903015 9.112914 4.071764 5.633644 8.106097 38 H 8.089207 10.321470 5.833796 3.489793 9.127099 39 H 6.612143 8.660321 4.888196 3.492683 7.465609 40 H 5.106363 7.190791 2.519942 5.646308 6.192305 41 H 4.190397 4.534437 4.924465 10.702248 4.578456 42 H 7.126982 6.235595 8.277837 14.915011 7.128072 43 H 6.715596 6.093713 7.445779 14.696240 6.979248 44 H 3.257743 3.958136 4.082524 10.968938 4.115929 45 H 2.515384 4.185040 2.759196 9.212354 3.745357 46 H 5.631208 6.950432 2.986330 9.629680 6.655985 47 H 6.631672 7.912929 3.468293 10.537643 7.735495 48 H 6.078902 6.931776 4.176430 11.319061 6.977634 11 12 13 14 15 11 C 0.000000 12 C 2.521871 0.000000 13 C 3.376544 1.552397 0.000000 14 C 4.787704 2.542295 1.564006 0.000000 15 C 5.880989 3.914509 2.559521 1.532902 0.000000 16 C 5.443590 2.965453 2.519293 1.503169 2.479274 17 C 7.205453 4.782388 4.812475 3.912269 4.669827 18 C 6.664826 4.379517 4.265425 3.667798 4.343456 19 C 10.366000 8.961031 8.922407 8.914773 9.256523 20 C 7.379216 5.359544 5.278035 4.930211 5.474255 21 C 8.372935 6.405179 6.524650 6.142684 6.763634 22 C 9.251395 7.484123 7.590636 7.340284 7.878860 23 C 9.248113 7.672088 7.623010 7.538119 7.927629 24 C 8.358006 6.825609 6.590684 6.593848 6.867436 25 C 7.381021 5.626838 5.335150 5.232169 5.557860 26 C 3.298516 2.514215 1.523577 2.534635 2.995328 27 C 3.715547 3.581479 2.532380 3.619860 3.661988 28 C 4.379197 4.721706 3.806811 4.767106 4.655396 29 C 4.687714 5.080768 4.350507 5.121816 5.094903 30 C 4.358258 4.392346 3.848281 4.420287 4.636210 31 C 3.667634 3.108357 2.562043 3.123455 3.614984 32 H 3.129842 4.455190 5.212030 6.625423 7.624775 33 H 1.081178 2.857384 3.579660 4.861536 5.901365 34 H 4.378971 2.657121 1.921961 2.475972 3.068857 35 H 4.904642 2.737497 2.167647 1.093602 2.154212 36 H 8.124703 5.740383 5.871773 4.948579 5.669389 37 H 8.619682 6.560808 6.817916 6.309389 7.041058 38 H 10.091682 8.347250 8.553585 8.271847 8.857520 39 H 8.604052 7.281128 6.931228 7.069761 7.210096 40 H 6.826556 5.136104 4.615978 4.607005 4.786418 41 H 4.003463 3.821817 2.723782 3.860114 3.813781 42 H 5.520010 6.128683 5.434352 6.172797 6.059310 43 H 5.007383 5.073219 4.697539 5.095315 5.349521 44 H 2.723464 1.091316 2.188169 2.813051 4.223480 45 H 3.300826 1.091453 2.176489 2.731045 4.174187 46 H 6.060776 4.218439 2.781335 2.167862 1.092443 47 H 6.834327 4.708121 3.511275 2.170683 1.092973 48 H 5.862047 4.237243 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735481 6.607679 5.696572 0.000000 20 C 3.594579 2.534476 1.468873 4.227794 0.000000 21 C 4.719643 3.026247 2.501490 3.716134 1.402242 22 C 5.975443 4.403589 3.772379 2.451177 2.423296 23 C 6.322856 5.203690 4.267625 1.428957 2.798838 24 C 5.540658 4.941972 3.762319 2.451603 2.423591 25 C 4.157491 3.762153 2.485095 3.717190 1.401621 26 C 3.860761 6.240897 5.750920 10.286364 6.758526 27 C 4.869058 7.231765 6.548129 10.520071 7.364669 28 C 6.123422 8.524276 7.900751 11.855021 8.744371 29 C 6.573608 8.983661 8.547366 12.904733 9.541987 30 C 5.868580 8.213060 7.959339 12.724443 9.089802 31 C 4.527046 6.851255 6.606908 11.483765 7.761479 32 H 6.758534 7.930713 7.043823 8.882604 7.136766 33 H 5.722537 7.619954 7.213239 11.281436 8.075561 34 H 2.430956 4.179086 3.163856 7.097583 3.775255 35 H 2.118737 4.261009 4.330079 9.797715 5.699552 36 H 3.489918 1.080586 2.214890 6.603705 2.938923 37 H 4.826184 2.738211 2.728271 4.581821 2.162382 38 H 6.863467 5.067061 4.646696 2.673227 3.406842 39 H 6.182877 5.881432 4.632026 2.674418 3.407154 40 H 3.778455 4.032853 2.685236 4.591847 2.151397 41 H 4.886263 7.128789 6.269241 9.755601 6.899047 42 H 7.638088 10.050612 9.624048 13.922550 10.612539 43 H 6.513909 8.773873 8.661446 13.618663 9.866635 44 H 3.379836 5.135988 5.003891 9.876002 6.124074 45 H 2.551910 3.918828 3.530725 8.121779 4.475398 46 H 2.763979 4.793458 4.183916 8.566035 5.079268 47 H 2.689684 4.480811 4.392785 9.428150 5.578143 48 H 3.434282 5.703987 5.399763 10.234436 6.521948 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426822 1.400862 0.000000 25 C 2.414528 2.788912 2.410298 1.385654 0.000000 26 C 8.032239 9.073190 9.026369 7.917280 6.706593 27 C 8.697547 9.605094 9.358696 8.136154 7.051340 28 C 10.080341 10.988206 10.717691 9.473466 8.413032 29 C 10.841516 11.849035 11.704909 10.515448 9.373697 30 C 10.323870 11.431262 11.449935 10.355119 9.124471 31 C 8.970072 10.101217 10.181090 9.138494 7.876144 32 H 7.917223 8.365081 8.089126 7.319555 6.812208 33 H 9.096707 10.059788 10.113540 9.206248 8.149380 34 H 5.106735 6.000204 5.844639 4.726425 3.533599 35 H 6.800750 8.070074 8.397957 7.541055 6.166348 36 H 2.928523 4.248986 5.272019 5.286244 4.290056 37 H 1.085087 2.132822 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158353 3.409019 3.873519 39 H 3.873716 3.409324 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394010 2.142933 1.084233 41 H 8.249596 9.042495 8.664811 7.390232 6.406728 42 H 11.918929 12.915457 12.742527 11.532549 10.412707 43 H 11.054204 12.213804 12.315567 11.266720 10.003457 44 H 7.090840 8.248137 8.557969 7.779335 6.543244 45 H 5.418942 6.518597 6.814160 6.092903 4.902418 46 H 6.434522 7.421078 7.300052 6.144430 4.914840 47 H 6.773558 7.929206 8.084590 7.121567 5.810529 48 H 7.826557 8.928640 8.928147 7.816268 6.534865 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395957 2.380279 2.723385 2.395500 1.384939 32 H 5.626306 5.611795 6.434415 7.199632 7.211704 33 H 3.139107 3.651148 4.059768 4.058458 3.593013 34 H 3.193686 3.609097 4.993778 5.875526 5.632160 35 H 2.761126 4.038796 4.995882 5.052049 4.099009 36 H 7.294956 8.307920 9.595262 10.023947 9.208580 37 H 8.336514 9.142931 10.512571 11.159985 10.517920 38 H 10.052516 10.629914 12.015172 12.846564 12.382696 39 H 8.139617 8.173590 9.456804 10.591386 10.572999 40 H 5.885311 6.113589 7.452952 8.462805 8.305603 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411440 3.870182 3.380227 2.164331 1.084429 44 H 2.738363 3.986809 4.924687 4.980570 4.046576 45 H 3.459716 4.486823 5.711445 6.134234 5.429873 46 H 3.321295 3.651951 4.734085 5.439964 5.222892 47 H 4.004648 4.723699 5.636634 5.958201 5.404407 48 H 2.663041 3.187351 3.924804 4.234178 3.847356 31 32 33 34 35 31 C 0.000000 32 H 6.474731 0.000000 33 H 3.096643 4.161173 0.000000 34 H 4.431781 5.006266 4.955067 0.000000 35 H 2.827928 7.117711 4.774108 3.479571 0.000000 36 H 7.848875 8.734544 8.544506 5.221370 5.204331 37 H 9.140921 8.379612 9.278409 5.636645 6.814499 38 H 11.036699 9.124240 10.903812 7.024761 8.939319 39 H 9.433608 7.367328 9.477141 5.013460 8.079083 40 H 7.116508 6.442544 7.556009 2.745188 5.623870 41 H 3.368759 5.269155 4.209929 3.169421 4.519594 42 H 3.389588 7.981352 4.825472 6.929591 6.059129 43 H 2.135596 8.002019 4.102809 6.553201 4.570973 44 H 2.802977 5.152989 2.684233 3.639716 2.561258 45 H 4.102922 4.594126 3.789909 2.552691 3.023440 46 H 4.246937 7.399135 6.235520 2.645290 3.062039 47 H 4.425976 8.583118 6.822673 3.878723 2.513590 48 H 3.064516 7.871960 5.722045 3.742019 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306250 0.000000 38 H 4.708680 2.457353 0.000000 39 H 6.300842 4.958543 4.304358 0.000000 40 H 4.762375 4.299319 4.957738 2.473262 0.000000 41 H 8.205808 8.805893 10.089062 7.325685 5.423870 42 H 11.086976 12.243166 13.918255 11.567084 9.481703 43 H 9.720076 11.164936 13.133941 11.536934 9.226446 44 H 6.026921 7.105274 9.057700 8.292745 6.097819 45 H 4.824235 5.524286 7.339396 6.662789 4.587187 46 H 5.804913 6.869986 8.446140 6.371964 4.036480 47 H 5.371507 6.958581 8.857951 7.541241 5.154865 48 H 6.700668 8.106392 9.918054 8.081842 5.697021 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953017 2.522813 0.000000 44 H 4.472759 5.980396 4.525143 0.000000 45 H 4.562840 7.193157 6.080594 1.772827 0.000000 46 H 3.490856 6.395504 6.058338 4.762404 4.401565 47 H 4.892014 6.872577 5.984582 4.908072 4.821360 48 H 3.550090 5.131431 4.545193 4.413757 4.734835 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305669 0.0724290 0.0656209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9869134175 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1894. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 1331 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1099. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3140 1503. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 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 -0.000000044 0.000000049 -0.000000159 2 9 0.000000244 0.000000682 0.000000397 3 9 0.000000134 0.000000839 0.000000151 4 8 0.000000032 0.000000174 -0.000000062 5 7 0.000000310 -0.000000054 0.000000601 6 7 0.000000068 -0.000000121 0.000000351 7 7 0.000000561 -0.000000001 0.000000796 8 7 -0.000000150 -0.000000104 -0.000000229 9 7 -0.000000468 -0.000001481 -0.000000823 10 6 0.000000269 -0.000000280 0.000000676 11 6 0.000000200 -0.000000020 0.000000722 12 6 0.000000157 0.000000144 0.000000356 13 6 -0.000000008 0.000000330 0.000000014 14 6 -0.000000002 0.000000307 -0.000000090 15 6 -0.000000073 0.000000553 -0.000000269 16 6 -0.000000013 0.000000082 0.000000018 17 6 -0.000000152 -0.000000292 -0.000000178 18 6 -0.000000060 -0.000000264 -0.000000472 19 6 -0.000000259 -0.000001363 -0.000000568 20 6 -0.000000189 -0.000000612 -0.000000409 21 6 -0.000000224 -0.000000812 -0.000000372 22 6 -0.000000337 -0.000001060 -0.000000513 23 6 -0.000000309 -0.000001064 -0.000000638 24 6 -0.000000271 -0.000000808 -0.000000553 25 6 -0.000000310 -0.000000552 -0.000000513 26 6 0.000000115 0.000000506 0.000000211 27 6 0.000000046 0.000000589 0.000000187 28 6 0.000000132 0.000000793 0.000000280 29 6 0.000000237 0.000001006 0.000000339 30 6 0.000000206 0.000000978 0.000000449 31 6 0.000000203 0.000000701 0.000000411 32 1 0.000000289 -0.000000419 0.000000642 33 1 0.000000347 0.000000341 0.000000703 34 1 -0.000000051 -0.000000107 0.000000010 35 1 0.000000040 0.000000455 0.000000063 36 1 -0.000000189 -0.000000390 -0.000000287 37 1 -0.000000208 -0.000000844 -0.000000342 38 1 -0.000000298 -0.000001259 -0.000000513 39 1 -0.000000320 -0.000000811 -0.000000647 40 1 -0.000000218 -0.000000384 -0.000000457 41 1 0.000000035 0.000000426 0.000000025 42 1 0.000000241 0.000001192 0.000000418 43 1 0.000000292 0.000001117 0.000000521 44 1 0.000000226 0.000000240 0.000000488 45 1 0.000000180 -0.000000098 0.000000252 46 1 -0.000000174 0.000000414 -0.000000385 47 1 -0.000000168 0.000000557 -0.000000392 48 1 -0.000000070 0.000000722 -0.000000208 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001481 RMS 0.000000480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000186 RMS 0.000000046 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= -4.14D-11 DEPred=-1.71D-11 R= 2.42D+00 Trust test= 2.42D+00 RLast= 9.42D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 0 0 0 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00201 0.00317 0.00333 0.00414 0.00713 Eigenvalues --- 0.00896 0.00952 0.01284 0.01423 0.01645 Eigenvalues --- 0.01804 0.01907 0.02040 0.02074 0.02078 Eigenvalues --- 0.02139 0.02149 0.02168 0.02185 0.02193 Eigenvalues --- 0.02201 0.02211 0.02219 0.02235 0.02240 Eigenvalues --- 0.02251 0.02262 0.02273 0.02293 0.02400 Eigenvalues --- 0.02443 0.02499 0.03189 0.04536 0.04759 Eigenvalues --- 0.04872 0.05012 0.05419 0.05540 0.05596 Eigenvalues --- 0.05726 0.05881 0.06345 0.06731 0.07290 Eigenvalues --- 0.07394 0.08510 0.08621 0.09784 0.12678 Eigenvalues --- 0.14997 0.15353 0.15735 0.15885 0.15954 Eigenvalues --- 0.15978 0.16001 0.16001 0.16008 0.16009 Eigenvalues --- 0.16024 0.16051 0.16142 0.16852 0.18052 Eigenvalues --- 0.19045 0.19404 0.20670 0.21647 0.22101 Eigenvalues --- 0.22212 0.22886 0.23096 0.23455 0.23839 Eigenvalues --- 0.24252 0.24513 0.24777 0.24921 0.25000 Eigenvalues --- 0.25067 0.25303 0.25738 0.26094 0.26655 Eigenvalues --- 0.27468 0.28197 0.29516 0.29892 0.30676 Eigenvalues --- 0.32410 0.33463 0.34458 0.34499 0.34558 Eigenvalues --- 0.34685 0.34694 0.34824 0.34920 0.35341 Eigenvalues --- 0.35419 0.35454 0.35472 0.35495 0.35513 Eigenvalues --- 0.35664 0.35883 0.35981 0.36531 0.36838 Eigenvalues --- 0.39684 0.40670 0.41282 0.41928 0.42433 Eigenvalues --- 0.42963 0.43912 0.45503 0.45818 0.46737 Eigenvalues --- 0.46907 0.46992 0.47329 0.47684 0.47738 Eigenvalues --- 0.48094 0.48450 0.49334 0.51142 0.51987 Eigenvalues --- 0.52696 0.54017 0.54332 0.56549 0.59534 Eigenvalues --- 0.62796 0.68083 1.26476 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-4.57096106D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00592793D-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 3.27903 -0.00000 0.00000 -0.00000 -0.00000 3.27903 R2 3.23777 0.00000 0.00000 0.00000 0.00000 3.23777 R3 2.55707 -0.00000 0.00000 -0.00000 -0.00000 2.55707 R4 2.53667 0.00000 0.00000 0.00000 0.00000 2.53667 R5 2.64916 0.00000 0.00000 0.00000 0.00000 2.64916 R6 1.84578 0.00000 0.00000 -0.00000 -0.00000 1.84578 R7 2.54818 -0.00000 0.00000 -0.00000 -0.00000 2.54818 R8 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R9 2.72919 -0.00000 0.00000 0.00000 0.00000 2.72919 R10 2.49586 -0.00000 0.00000 0.00000 0.00000 2.49586 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49618 0.00000 0.00000 0.00000 0.00000 2.49618 R13 2.46433 -0.00000 0.00000 0.00000 0.00000 2.46433 R14 2.60306 -0.00000 0.00000 -0.00000 -0.00000 2.60306 R15 2.19649 -0.00000 0.00000 0.00000 0.00000 2.19649 R16 2.04433 0.00000 0.00000 0.00000 0.00000 2.04433 R17 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R18 2.93360 -0.00000 0.00000 0.00000 0.00000 2.93361 R19 2.06229 0.00000 0.00000 -0.00000 -0.00000 2.06229 R20 2.06255 -0.00000 0.00000 -0.00000 -0.00000 2.06255 R21 2.95554 -0.00000 0.00000 -0.00000 -0.00000 2.95554 R22 2.87914 -0.00000 0.00000 -0.00000 -0.00000 2.87914 R23 2.89676 -0.00000 0.00000 0.00000 0.00000 2.89676 R24 2.84058 0.00000 0.00000 0.00000 0.00000 2.84058 R25 2.06661 0.00000 0.00000 0.00000 0.00000 2.06661 R26 2.06442 -0.00000 0.00000 0.00000 0.00000 2.06442 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06500 -0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59094 0.00000 0.00000 0.00000 0.00000 2.59095 R30 2.04201 0.00000 0.00000 -0.00000 -0.00000 2.04201 R31 2.77577 -0.00000 0.00000 0.00000 0.00000 2.77577 R32 2.70034 0.00000 0.00000 0.00000 0.00000 2.70034 R33 2.64985 0.00000 0.00000 0.00000 0.00000 2.64985 R34 2.64868 -0.00000 0.00000 -0.00000 -0.00000 2.64868 R35 2.61651 0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05052 0.00000 0.00000 -0.00000 -0.00000 2.05052 R37 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R38 2.04967 0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64725 0.00000 0.00000 -0.00000 -0.00000 2.64725 R40 2.61851 0.00000 0.00000 0.00000 0.00000 2.61851 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 2.63625 -0.00000 0.00000 -0.00000 -0.00000 2.63625 R44 2.63798 -0.00000 0.00000 -0.00000 -0.00000 2.63798 R45 2.61936 -0.00000 0.00000 -0.00000 -0.00000 2.61936 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61876 0.00000 0.00000 0.00000 0.00000 2.61876 R48 2.62818 0.00000 0.00000 0.00000 0.00000 2.62818 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61715 0.00000 0.00000 0.00000 0.00000 2.61715 R51 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56465 -0.00000 0.00000 0.00000 0.00000 1.56465 A2 1.85758 0.00000 0.00000 0.00000 0.00000 1.85758 A3 1.91396 -0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.11036 -0.00000 0.00000 -0.00000 -0.00000 2.11036 A5 2.25826 0.00000 0.00000 0.00000 0.00000 2.25826 A6 1.78747 0.00000 0.00000 0.00000 0.00000 1.78747 A7 1.78454 -0.00000 0.00000 0.00000 0.00000 1.78454 A8 1.96018 -0.00000 0.00000 0.00000 0.00000 1.96018 A9 2.01053 -0.00000 0.00000 -0.00000 -0.00000 2.01053 A10 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A11 2.15121 -0.00000 0.00000 0.00000 0.00000 2.15121 A12 1.92827 -0.00000 0.00000 -0.00000 -0.00000 1.92827 A13 2.14580 0.00000 0.00000 0.00000 0.00000 2.14580 A14 2.20906 -0.00000 0.00000 -0.00000 -0.00000 2.20906 A15 1.96613 -0.00000 0.00000 -0.00000 -0.00000 1.96613 A16 1.90001 0.00000 0.00000 0.00000 0.00000 1.90001 A17 1.85811 -0.00000 0.00000 -0.00000 -0.00000 1.85811 A18 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A19 1.91261 0.00000 0.00000 -0.00000 -0.00000 1.91261 A20 1.89580 -0.00000 0.00000 0.00000 0.00000 1.89580 A21 1.91772 -0.00000 0.00000 -0.00000 -0.00000 1.91772 A22 1.92664 -0.00000 0.00000 0.00000 0.00000 1.92664 A23 1.87161 0.00000 0.00000 -0.00000 -0.00000 1.87161 A24 1.90814 0.00000 0.00000 0.00000 0.00000 1.90814 A25 1.91361 -0.00000 0.00000 0.00000 0.00000 1.91361 A26 1.92589 -0.00000 0.00000 -0.00000 -0.00000 1.92589 A27 1.94557 -0.00000 0.00000 0.00000 0.00000 1.94557 A28 1.92735 0.00000 0.00000 0.00000 0.00000 1.92735 A29 1.88481 0.00000 0.00000 0.00000 0.00000 1.88481 A30 1.91094 -0.00000 0.00000 -0.00000 -0.00000 1.91094 A31 1.90346 0.00000 0.00000 -0.00000 -0.00000 1.90346 A32 1.89059 0.00000 0.00000 -0.00000 -0.00000 1.89059 A33 1.92333 0.00000 0.00000 0.00000 0.00000 1.92333 A34 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A35 1.93064 -0.00000 0.00000 0.00000 0.00000 1.93064 A36 1.89681 -0.00000 0.00000 -0.00000 -0.00000 1.89681 A37 1.89567 0.00000 0.00000 0.00000 0.00000 1.89567 A38 1.88984 0.00000 0.00000 -0.00000 -0.00000 1.88984 A39 1.98237 0.00000 0.00000 0.00000 0.00000 1.98237 A40 2.14282 0.00000 0.00000 -0.00000 -0.00000 2.14282 A41 2.15772 -0.00000 0.00000 0.00000 0.00000 2.15772 A42 1.92753 -0.00000 0.00000 -0.00000 -0.00000 1.92753 A43 2.10675 -0.00000 0.00000 -0.00000 -0.00000 2.10674 A44 2.24865 0.00000 0.00000 0.00000 0.00000 2.24865 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08828 -0.00000 0.00000 0.00000 0.00000 2.08828 A47 2.20485 -0.00000 0.00000 -0.00000 -0.00000 2.20485 A48 2.11523 0.00000 0.00000 0.00000 0.00000 2.11523 A49 2.09293 -0.00000 0.00000 0.00000 0.00000 2.09293 A50 2.07503 0.00000 0.00000 -0.00000 -0.00000 2.07503 A51 2.10856 -0.00000 0.00000 0.00000 0.00000 2.10856 A52 2.09844 -0.00000 0.00000 0.00000 0.00000 2.09844 A53 2.07604 0.00000 0.00000 -0.00000 -0.00000 2.07604 A54 2.09029 0.00000 0.00000 0.00000 0.00000 2.09029 A55 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A56 2.09297 -0.00000 0.00000 -0.00000 -0.00000 2.09297 A57 2.09377 0.00000 0.00000 -0.00000 -0.00000 2.09377 A58 2.09562 0.00000 0.00000 0.00000 0.00000 2.09562 A59 2.09379 -0.00000 0.00000 -0.00000 -0.00000 2.09378 A60 2.09023 0.00000 0.00000 0.00000 0.00000 2.09023 A61 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A62 2.09994 -0.00000 0.00000 -0.00000 -0.00000 2.09994 A63 2.10844 0.00000 0.00000 0.00000 0.00000 2.10844 A64 2.08255 -0.00000 0.00000 0.00000 0.00000 2.08255 A65 2.09216 -0.00000 0.00000 -0.00000 -0.00000 2.09216 A66 2.09985 0.00000 0.00000 0.00000 0.00000 2.09985 A67 2.14042 -0.00000 0.00000 -0.00000 -0.00000 2.14042 A68 2.04281 0.00000 0.00000 0.00000 0.00000 2.04281 A69 2.09460 0.00000 0.00000 0.00000 0.00000 2.09460 A70 2.08652 0.00000 0.00000 0.00000 0.00000 2.08652 A71 2.10207 -0.00000 0.00000 -0.00000 -0.00000 2.10207 A72 2.07032 0.00000 0.00000 -0.00000 -0.00000 2.07032 A73 2.07626 -0.00000 0.00000 0.00000 0.00000 2.07626 A74 2.13661 -0.00000 0.00000 -0.00000 -0.00000 2.13661 A75 2.06268 -0.00000 0.00000 0.00000 0.00000 2.06268 A76 2.10028 0.00000 0.00000 0.00000 0.00000 2.10028 A77 2.12022 0.00000 0.00000 -0.00000 -0.00000 2.12022 A78 2.08244 -0.00000 0.00000 -0.00000 -0.00000 2.08244 A79 2.11981 -0.00000 0.00000 -0.00000 -0.00000 2.11981 A80 2.08094 0.00000 0.00000 0.00000 0.00000 2.08094 A81 2.08299 -0.00000 0.00000 -0.00000 -0.00000 2.08299 A82 2.05295 0.00000 0.00000 0.00000 0.00000 2.05295 A83 2.14724 0.00000 0.00000 -0.00000 -0.00000 2.14724 A84 3.14101 0.00000 0.00000 -0.00000 -0.00000 3.14101 A85 3.14243 0.00000 0.00000 0.00000 0.00000 3.14243 D1 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D2 3.11764 -0.00000 0.00000 -0.00001 -0.00001 3.11764 D3 0.00680 0.00000 0.00000 0.00000 0.00000 0.00680 D4 -3.11240 0.00000 0.00000 -0.00000 -0.00000 -3.11241 D5 1.26821 0.00000 0.00000 0.00000 0.00000 1.26821 D6 -0.83759 -0.00000 0.00000 0.00000 0.00000 -0.83759 D7 -2.93621 0.00000 0.00000 0.00000 0.00000 -2.93621 D8 0.00279 -0.00000 0.00000 0.00000 0.00000 0.00279 D9 3.11014 -0.00000 0.00000 0.00000 0.00000 3.11014 D10 -0.00386 0.00000 0.00000 -0.00000 -0.00000 -0.00386 D11 -3.13549 -0.00000 0.00000 -0.00000 -0.00000 -3.13549 D12 -3.10744 0.00000 0.00000 0.00000 0.00000 -3.10744 D13 0.04412 -0.00000 0.00000 0.00000 0.00000 0.04412 D14 -1.56805 -0.00000 0.00000 -0.00002 -0.00002 -1.56807 D15 2.56942 -0.00000 0.00000 -0.00002 -0.00002 2.56939 D16 0.52871 -0.00000 0.00000 -0.00002 -0.00002 0.52869 D17 1.53182 -0.00000 0.00000 -0.00002 -0.00002 1.53180 D18 -0.61390 -0.00000 0.00000 -0.00002 -0.00002 -0.61393 D19 -2.65461 -0.00000 0.00000 -0.00002 -0.00002 -2.65463 D20 -0.00092 -0.00000 0.00000 -0.00000 -0.00000 -0.00092 D21 3.13317 0.00000 0.00000 -0.00000 -0.00000 3.13317 D22 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D23 -3.13523 0.00000 0.00000 -0.00000 -0.00000 -3.13523 D24 0.00303 -0.00000 0.00000 0.00000 0.00000 0.00303 D25 3.13421 0.00000 0.00000 0.00000 0.00000 3.13421 D26 -0.00791 0.00000 0.00000 0.00000 0.00000 -0.00791 D27 -3.12470 0.00000 0.00000 0.00001 0.00001 -3.12469 D28 0.01347 -0.00000 0.00000 -0.00000 -0.00000 0.01347 D29 3.14091 -0.00000 0.00000 -0.00000 -0.00000 3.14091 D30 0.92021 -0.00000 0.00000 -0.00001 -0.00001 0.92020 D31 3.03715 -0.00000 0.00000 -0.00001 -0.00001 3.03714 D32 -1.13260 -0.00000 0.00000 -0.00001 -0.00001 -1.13261 D33 3.04977 -0.00000 0.00000 -0.00001 -0.00001 3.04976 D34 -1.11648 -0.00000 0.00000 -0.00001 -0.00001 -1.11649 D35 0.99695 -0.00000 0.00000 -0.00001 -0.00001 0.99694 D36 -1.14484 0.00000 0.00000 -0.00001 -0.00001 -1.14485 D37 0.97209 0.00000 0.00000 -0.00001 -0.00001 0.97209 D38 3.08552 -0.00000 0.00000 -0.00000 -0.00000 3.08552 D39 -1.05116 -0.00000 0.00000 -0.00000 -0.00000 -1.05116 D40 1.07717 -0.00000 0.00000 -0.00000 -0.00000 1.07717 D41 3.14143 0.00000 0.00000 -0.00000 -0.00000 3.14143 D42 3.12051 -0.00000 0.00000 -0.00000 -0.00000 3.12050 D43 -1.03435 -0.00000 0.00000 -0.00000 -0.00000 -1.03435 D44 1.02991 0.00000 0.00000 -0.00000 -0.00000 1.02991 D45 1.01455 -0.00000 0.00000 -0.00000 -0.00000 1.01455 D46 -3.14030 -0.00000 0.00000 -0.00000 -0.00000 -3.14031 D47 -1.07604 0.00000 0.00000 -0.00000 -0.00000 -1.07605 D48 -0.01355 0.00000 0.00000 0.00000 0.00000 -0.01355 D49 -3.13893 -0.00000 0.00000 0.00000 0.00000 -3.13893 D50 2.06785 -0.00000 0.00000 0.00000 0.00000 2.06785 D51 -1.05753 -0.00000 0.00000 0.00000 0.00000 -1.05753 D52 -2.11265 0.00000 0.00000 0.00000 0.00000 -2.11265 D53 1.04515 0.00000 0.00000 0.00000 0.00000 1.04515 D54 1.00613 0.00000 0.00000 0.00000 0.00000 1.00613 D55 3.10147 0.00000 0.00000 0.00000 0.00000 3.10147 D56 -1.09035 0.00000 0.00000 0.00000 0.00000 -1.09034 D57 -1.13166 -0.00000 0.00000 0.00000 0.00000 -1.13166 D58 0.96369 -0.00000 0.00000 -0.00000 -0.00000 0.96369 D59 3.05506 -0.00000 0.00000 -0.00000 -0.00000 3.05506 D60 3.08566 0.00000 0.00000 0.00000 0.00000 3.08566 D61 -1.10218 0.00000 0.00000 0.00000 0.00000 -1.10218 D62 0.98919 0.00000 0.00000 0.00000 0.00000 0.98919 D63 2.36235 0.00000 0.00000 0.00001 0.00001 2.36237 D64 -0.80628 0.00000 0.00000 0.00001 0.00001 -0.80628 D65 -1.77222 0.00000 0.00000 0.00001 0.00001 -1.77221 D66 1.34233 -0.00000 0.00000 0.00001 0.00001 1.34233 D67 0.30163 0.00000 0.00000 0.00001 0.00001 0.30164 D68 -2.86701 -0.00000 0.00000 0.00001 0.00001 -2.86700 D69 -0.01274 -0.00000 0.00000 0.00000 0.00000 -0.01274 D70 -3.13907 -0.00000 0.00000 -0.00000 -0.00000 -3.13907 D71 3.10414 -0.00000 0.00000 0.00000 0.00000 3.10414 D72 -0.02219 0.00000 0.00000 0.00000 0.00000 -0.02219 D73 2.87540 0.00000 0.00000 0.00003 0.00003 2.87543 D74 -0.26764 0.00000 0.00000 0.00003 0.00003 -0.26761 D75 -0.28224 0.00000 0.00000 0.00003 0.00003 -0.28220 D76 2.85791 0.00000 0.00000 0.00003 0.00003 2.85794 D77 3.12990 -0.00000 0.00000 0.00000 0.00000 3.12990 D78 -0.03036 0.00000 0.00000 0.00000 0.00000 -0.03036 D79 -0.01026 -0.00000 0.00000 0.00000 0.00000 -0.01026 D80 3.11267 0.00000 0.00000 0.00000 0.00000 3.11267 D81 -3.13300 -0.00000 0.00000 -0.00000 -0.00000 -3.13300 D82 0.00040 0.00000 0.00000 -0.00000 -0.00000 0.00040 D83 0.00718 -0.00000 0.00000 -0.00000 -0.00000 0.00718 D84 3.14058 0.00000 0.00000 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0.01441 D103 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D104 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D105 -0.01260 0.00000 0.00000 -0.00000 -0.00000 -0.01260 D106 3.12606 0.00000 0.00000 0.00000 0.00000 3.12607 D107 -3.13848 -0.00000 0.00000 -0.00000 -0.00000 -3.13848 D108 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D109 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D110 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D111 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D112 -3.14090 -0.00000 0.00000 -0.00000 -0.00000 -3.14090 D113 -3.14117 -0.00000 0.00000 -0.00000 -0.00000 -3.14117 D114 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D115 0.00026 -0.00000 0.00000 0.00000 0.00000 0.00026 D116 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D117 0.00007 -0.00000 0.00000 -0.00000 -0.00000 0.00007 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D120 0.00106 -0.00000 0.00000 0.00000 0.00000 0.00106 D121 3.13842 0.00000 0.00000 0.00000 0.00000 3.13842 D122 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D123 -0.00389 0.00000 0.00000 0.00000 0.00000 -0.00389 D124 3.14058 -0.00000 0.00000 -0.00000 -0.00000 3.14058 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 0.000029 0.000004 NO Predicted change in Energy=-1.841548D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963929 7.975234 6.692538 2 9 0 -2.001262 10.812197 2.800646 3 9 0 2.380787 9.369808 -0.041612 4 8 0 1.081694 8.427958 4.472777 5 7 0 1.113063 11.199951 5.092889 6 7 0 2.115471 10.928006 5.952835 7 7 0 2.702499 12.609287 4.559577 8 7 0 -0.488441 7.381190 6.490048 9 7 0 3.763521 4.213867 11.973991 10 6 0 3.041952 11.797872 5.593185 11 6 0 1.480436 12.199209 4.271078 12 6 0 -0.110829 10.433501 5.113687 13 6 0 -0.055748 9.193711 4.181044 14 6 0 -1.351872 8.340595 4.376922 15 6 0 -1.362352 7.116077 3.454840 16 6 0 -1.474214 7.892842 5.806631 17 6 0 -2.183560 7.277737 8.049043 18 6 0 -0.863939 7.032998 7.768804 19 6 0 2.979741 4.694533 11.262892 20 6 0 0.123598 6.439556 8.679948 21 6 0 -0.114774 6.363648 10.059694 22 6 0 0.815692 5.790159 10.909669 23 6 0 2.015254 5.284744 10.389202 24 6 0 2.268879 5.362437 9.013683 25 6 0 1.328766 5.935268 8.172202 26 6 0 0.065413 9.648017 2.731832 27 6 0 1.181925 9.294127 1.974003 28 6 0 1.294463 9.726220 0.661786 29 6 0 0.328215 10.510799 0.052514 30 6 0 -0.790364 10.871020 0.796337 31 6 0 -0.900857 10.438657 2.107409 32 1 0 3.995472 11.851801 6.101328 33 1 0 0.834205 12.593221 3.499011 34 1 0 0.907116 7.988422 5.327387 35 1 0 -2.211778 8.973384 4.140055 36 1 0 -2.733604 7.070141 8.955698 37 1 0 -1.028479 6.771449 10.479521 38 1 0 0.624278 5.738268 11.976020 39 1 0 3.197561 4.971629 8.611800 40 1 0 1.519910 5.989501 7.106330 41 1 0 1.956950 8.682328 2.418509 42 1 0 0.450732 10.829924 -0.976326 43 1 0 -1.578966 11.482783 0.372260 44 1 0 -0.940221 11.085501 4.834442 45 1 0 -0.254946 10.108842 6.145721 46 1 0 -0.479323 6.499205 3.636943 47 1 0 -2.254902 6.511471 3.634827 48 1 0 -1.362592 7.423915 2.406345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911405 0.000000 3 F 8.709741 5.418604 0.000000 4 O 4.636741 4.240900 4.791078 0.000000 5 N 5.438707 3.886354 5.596396 2.840681 0.000000 6 N 5.921683 5.186251 6.199336 3.083749 1.348438 7 N 7.624459 5.333736 5.636370 4.485315 2.190196 8 N 2.553808 5.260430 7.406055 2.762323 4.370332 9 N 9.343459 12.685462 13.148019 9.012157 10.157749 10 C 7.203593 5.848405 6.171189 4.056384 2.080486 11 C 6.592254 4.025940 5.235975 3.797633 1.344936 12 C 4.083629 3.011196 5.823804 2.419727 1.444226 13 C 4.031105 2.882710 4.878374 1.401878 2.494510 14 C 2.845047 3.002527 5.874986 2.437019 3.842450 15 C 3.712935 3.807555 5.596031 2.954757 5.048654 16 C 1.735187 4.223311 7.158519 2.932265 4.259154 17 C 1.713355 6.330190 9.522012 4.977406 5.915263 18 C 2.540889 6.344953 8.774481 4.073720 5.332218 19 C 8.184030 11.569174 12.247806 7.977888 9.158268 20 C 3.980067 7.628972 9.473483 4.750997 6.042135 21 C 4.696024 8.720218 10.830568 6.075076 7.040352 22 C 6.069949 9.945468 11.627293 6.961488 7.949164 23 C 6.759906 10.211332 11.208177 6.764274 7.990904 24 C 6.292592 9.302462 9.903025 5.605947 7.126366 25 C 4.977761 7.982927 8.964906 4.467694 6.102916 26 C 5.259497 2.373014 3.623582 2.356324 3.013413 27 C 6.418112 3.622230 2.346423 2.646539 3.655730 28 C 7.587478 4.076257 1.342347 4.031676 4.673272 29 C 7.833085 3.615181 2.350270 4.944157 5.147456 30 C 6.919186 2.342432 3.607214 4.794723 4.710795 31 C 5.598940 1.353145 4.065700 3.683529 3.680833 32 H 7.988152 6.923589 6.819326 4.781734 3.122521 33 H 6.778660 3.420473 5.031731 4.284727 2.135278 34 H 4.104729 4.776692 5.736382 0.976743 3.226658 35 H 2.842042 2.284637 6.223756 3.354870 4.113400 36 H 2.448293 7.240440 10.601747 6.041253 6.839113 37 H 4.419989 8.731498 11.360845 6.578588 7.294767 38 H 6.767159 10.808594 12.676627 7.983878 8.800362 39 H 7.118228 9.742150 9.741285 5.792634 7.451165 40 H 4.921298 7.361790 7.953656 3.615757 5.600737 41 H 6.556093 4.511077 2.589297 2.247398 3.768671 42 H 8.866828 4.503122 2.594368 5.988346 6.116452 43 H 7.359818 2.554423 4.507282 5.764140 5.441631 44 H 4.149900 2.310157 6.143988 3.358791 2.072647 45 H 3.491401 3.838470 6.765822 2.722264 2.042161 46 H 4.205781 4.649471 5.472874 2.618297 5.172280 47 H 3.463368 4.388215 6.570837 3.938015 5.954073 48 H 4.608653 3.470422 4.877692 3.354516 5.254030 6 7 8 9 10 6 N 0.000000 7 N 2.261078 0.000000 8 N 4.432703 6.421979 0.000000 9 N 9.167881 11.250884 7.627893 0.000000 10 C 1.320751 1.357191 5.724956 9.937428 0.000000 11 C 2.201712 1.320922 5.658057 11.327535 2.085035 12 C 2.430045 3.599430 3.369505 10.037840 3.468639 13 C 3.295635 4.406514 2.967146 10.005783 4.286204 14 C 4.604418 5.890078 2.476141 10.045526 5.721691 15 C 5.732890 6.922341 3.169620 10.357284 6.774188 16 C 4.703130 6.422221 1.304069 8.888479 5.974159 17 C 6.016662 8.029656 2.305341 7.756307 7.332724 18 C 5.229313 7.356196 1.377481 6.858899 6.534013 19 C 8.234066 10.375674 6.482781 1.162331 9.088832 20 C 5.617018 7.854538 2.461083 5.390125 6.837869 21 C 6.532507 8.786144 3.730602 4.829831 7.710085 22 C 7.256521 9.507061 4.874955 3.508159 8.325494 23 C 7.178983 9.386467 5.085958 2.591288 8.153326 24 C 6.353572 8.517271 4.248165 3.509500 7.328865 25 C 5.520138 7.712375 2.867503 4.831652 6.629967 26 C 4.026906 4.366233 4.423737 11.341230 4.654998 27 C 4.401383 4.470752 5.181131 11.509711 4.777753 28 C 5.487581 5.048506 6.530433 12.823739 5.627092 29 C 6.179170 5.509491 7.204390 13.913099 6.302378 30 C 5.919172 5.420668 6.684939 13.783886 6.209304 31 C 4.911721 4.869183 5.359638 12.563992 5.435425 32 H 2.099964 2.150013 6.343732 9.637428 1.081812 33 H 3.230454 2.148390 6.153126 12.272724 3.145201 34 H 3.239206 5.016505 1.915226 8.159881 4.374938 35 H 5.082500 6.127472 3.320759 10.942018 6.139300 36 H 6.885770 8.919598 3.349170 7.712394 8.186268 37 H 6.903062 9.112973 4.071771 5.633643 8.106147 38 H 8.089239 10.321508 5.833800 3.489793 9.127131 39 H 6.612067 8.660220 4.888192 3.492684 7.465510 40 H 5.106277 7.190690 2.519935 5.646308 6.192204 41 H 4.190424 4.534426 4.924462 10.702247 4.578473 42 H 7.127009 6.235609 8.277836 14.915010 7.128102 43 H 6.715613 6.093733 7.445780 14.696240 6.979271 44 H 3.257739 3.958142 4.082530 10.968943 4.115929 45 H 2.515375 4.185040 2.759197 9.212358 3.745351 46 H 5.631216 6.950420 2.986334 9.629687 6.655985 47 H 6.631675 7.912923 3.468298 10.537650 7.735495 48 H 6.078912 6.931772 4.176433 11.319068 6.977640 11 12 13 14 15 11 C 0.000000 12 C 2.521872 0.000000 13 C 3.376534 1.552397 0.000000 14 C 4.787700 2.542295 1.564005 0.000000 15 C 5.880979 3.914509 2.559521 1.532902 0.000000 16 C 5.443590 2.965457 2.519293 1.503169 2.479273 17 C 7.205469 4.782403 4.812480 3.912269 4.669820 18 C 6.664827 4.379526 4.265428 3.667799 4.343454 19 C 10.365980 8.961032 8.922408 8.914775 9.256528 20 C 7.379211 5.359550 5.278038 4.930213 5.474256 21 C 8.372965 6.405210 6.524667 6.142689 6.763630 22 C 9.251416 7.484148 7.590650 7.340288 7.878858 23 C 9.248097 7.672092 7.623011 7.538121 7.927633 24 C 8.357954 6.825590 6.590672 6.593847 6.867447 25 C 7.380971 5.626816 5.335136 5.232166 5.557871 26 C 3.298507 2.514215 1.523577 2.534634 2.995325 27 C 3.715530 3.581480 2.532380 3.619858 3.661984 28 C 4.379184 4.721707 3.806811 4.767104 4.655391 29 C 4.687710 5.080768 4.350507 5.121815 5.094898 30 C 4.358261 4.392345 3.848281 4.420286 4.636206 31 C 3.667637 3.108356 2.562042 3.123455 3.614981 32 H 3.129842 4.455190 5.212035 6.625423 7.624779 33 H 1.081178 2.857386 3.579644 4.861531 5.901349 34 H 4.378951 2.657121 1.921961 2.475972 3.068860 35 H 4.904647 2.737497 2.167646 1.093602 2.154212 36 H 8.124723 5.740400 5.871779 4.948578 5.669380 37 H 8.619744 6.560860 6.817945 6.309398 7.041049 38 H 10.091724 8.347288 8.553606 8.271854 8.857514 39 H 8.603970 7.281091 6.931205 7.069757 7.210111 40 H 6.826469 5.136056 4.615946 4.606999 4.786437 41 H 4.003439 3.821819 2.723783 3.860112 3.813777 42 H 5.520008 6.128683 5.434352 6.172796 6.059304 43 H 5.007393 5.073218 4.697539 5.095315 5.349517 44 H 2.723473 1.091316 2.188170 2.813056 4.223484 45 H 3.300829 1.091452 2.176489 2.731043 4.174186 46 H 6.060761 4.218441 2.781335 2.167862 1.092443 47 H 6.834320 4.708121 3.511275 2.170683 1.092973 48 H 5.862036 4.237242 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735482 6.607681 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719646 3.026244 2.501491 3.716134 1.402242 22 C 5.975445 4.403587 3.772379 2.451177 2.423296 23 C 6.322857 5.203691 4.267626 1.428957 2.798839 24 C 5.540657 4.941975 3.762320 2.451604 2.423591 25 C 4.157489 3.762157 2.485095 3.717191 1.401621 26 C 3.860761 6.240901 5.750922 10.286364 6.758528 27 C 4.869056 7.231766 6.548128 10.520070 7.364668 28 C 6.123420 8.524276 7.900750 11.855019 8.744370 29 C 6.573607 8.983663 8.547366 12.904732 9.541987 30 C 5.868580 8.213064 7.959341 12.724443 9.089803 31 C 4.527047 6.851260 6.606911 11.483765 7.761481 32 H 6.758525 7.930706 7.043807 8.882564 7.136742 33 H 5.722540 7.619978 7.213245 11.281420 8.075560 34 H 2.430955 4.179087 3.163856 7.097583 3.775255 35 H 2.118737 4.261009 4.330079 9.797716 5.699552 36 H 3.489918 1.080586 2.214891 6.603708 2.938925 37 H 4.826189 2.738204 2.728272 4.581820 2.162382 38 H 6.863470 5.067057 4.646696 2.673227 3.406842 39 H 6.182875 5.881436 4.632027 2.674419 3.407154 40 H 3.778452 4.032859 2.685236 4.591847 2.151397 41 H 4.886260 7.128788 6.269239 9.755599 6.899045 42 H 7.638087 10.050613 9.624049 13.922549 10.612539 43 H 6.513910 8.773878 8.661449 13.618663 9.866638 44 H 3.379847 5.136012 5.003906 9.876008 6.124086 45 H 2.551911 3.918845 3.530735 8.121784 4.475407 46 H 2.763978 4.793450 4.183914 8.566041 5.079269 47 H 2.689683 4.480799 4.392782 9.428156 5.578144 48 H 3.434282 5.703981 5.399762 10.234442 6.521949 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426822 1.400862 0.000000 25 C 2.414528 2.788911 2.410298 1.385655 0.000000 26 C 8.032254 9.073202 9.026369 7.917266 6.706578 27 C 8.697560 9.605105 9.358695 8.136139 7.051324 28 C 10.080353 10.988216 10.717689 9.473451 8.413016 29 C 10.841530 11.849046 11.704908 10.515434 9.373683 30 C 10.323885 11.431275 11.449935 10.355106 9.124458 31 C 8.970087 10.101230 10.181091 9.138482 7.876131 32 H 7.917235 8.365085 8.089089 7.319479 6.812137 33 H 9.096741 10.059813 10.113527 9.206200 8.149334 34 H 5.106748 6.000215 5.844639 4.726412 3.533582 35 H 6.800755 8.070078 8.397958 7.541052 6.166344 36 H 2.928516 4.248983 5.272022 5.286251 4.290064 37 H 1.085087 2.132821 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158354 3.409018 3.873519 39 H 3.873716 3.409324 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394009 2.142933 1.084233 41 H 8.249608 9.042506 8.664809 7.390216 6.406710 42 H 11.918942 12.915468 12.742527 11.532535 10.412693 43 H 11.054220 12.213817 12.315568 11.266709 10.003445 44 H 7.090876 8.248167 8.557976 7.779321 6.543228 45 H 5.418977 6.518626 6.814166 6.092886 4.902396 46 H 6.434517 7.421075 7.300057 6.144444 4.914854 47 H 6.773546 7.929197 8.084595 7.121585 5.810547 48 H 7.826555 8.928639 8.928152 7.816277 6.534874 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395956 2.380279 2.723385 2.395500 1.384939 32 H 5.626325 5.611823 6.434451 7.199667 7.211732 33 H 3.139081 3.651107 4.059727 4.058429 3.593000 34 H 3.193685 3.609096 4.993778 5.875526 5.632160 35 H 2.761127 4.038796 4.995883 5.052050 4.099011 36 H 7.294960 8.307921 9.595262 10.023949 9.208584 37 H 8.336541 9.142955 10.512595 11.160011 10.517948 38 H 10.052536 10.629932 12.015191 12.846584 12.382716 39 H 8.139593 8.173563 9.456777 10.591361 10.572976 40 H 5.885280 6.113556 7.452921 8.462777 8.305576 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411440 3.870182 3.380227 2.164331 1.084429 44 H 2.738362 3.986807 4.924684 4.980567 4.046572 45 H 3.459715 4.486824 5.711446 6.134234 5.429871 46 H 3.321292 3.651945 4.734079 5.439958 5.222887 47 H 4.004645 4.723695 5.636629 5.958196 5.404402 48 H 2.663038 3.187347 3.924798 4.234172 3.847350 31 32 33 34 35 31 C 0.000000 32 H 6.474751 0.000000 33 H 3.096634 4.161173 0.000000 34 H 4.431781 5.006258 4.955042 0.000000 35 H 2.827930 7.117712 4.774115 3.479570 0.000000 36 H 7.848880 8.734538 8.544536 5.221371 5.204330 37 H 9.140949 8.379656 9.278477 5.636668 6.814509 38 H 11.036720 9.124267 10.903858 7.024778 8.939325 39 H 9.433585 7.367218 9.477063 5.013436 8.079077 40 H 7.116481 6.442437 7.555928 2.745148 5.623863 41 H 3.368759 5.269182 4.209884 3.169421 4.519594 42 H 3.389588 7.981391 4.825444 6.929591 6.059130 43 H 2.135596 8.002046 4.102809 6.553201 4.570975 44 H 2.802974 5.152987 2.684247 3.639718 2.561263 45 H 4.102919 4.594119 3.789916 2.552693 3.023434 46 H 4.246934 7.399140 6.235496 2.645295 3.062039 47 H 4.425973 8.583119 6.822662 3.878725 2.513589 48 H 3.064512 7.871971 5.722024 3.742022 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306231 0.000000 38 H 4.708673 2.457352 0.000000 39 H 6.300852 4.958543 4.304358 0.000000 40 H 4.762386 4.299319 4.957738 2.473261 0.000000 41 H 8.205808 8.805916 10.089079 7.325657 5.423835 42 H 11.086977 12.243191 13.918274 11.567059 9.481675 43 H 9.720082 11.164963 13.133963 11.536912 9.226422 44 H 6.026946 7.105332 9.057742 8.292713 6.097780 45 H 4.824253 5.524343 7.339437 6.662755 4.587140 46 H 5.804903 6.869975 8.446134 6.371983 4.036505 47 H 5.371493 6.958558 8.857936 7.541269 5.154900 48 H 6.700660 8.106386 9.918051 8.081854 5.697035 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953017 2.522812 0.000000 44 H 4.472759 5.980393 4.525140 0.000000 45 H 4.562843 7.193157 6.080591 1.772827 0.000000 46 H 3.490850 6.395497 6.058334 4.762409 4.401567 47 H 4.892009 6.872571 5.984578 4.908076 4.821358 48 H 3.550087 5.131424 4.545187 4.413758 4.734833 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305668 0.0724291 0.0656209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9870229720 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1646. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2815 389. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1646. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 1331 708. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 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 -0.000000076 0.000000035 -0.000000027 2 9 0.000000206 0.000000697 0.000000387 3 9 0.000000087 0.000000870 0.000000176 4 8 0.000000014 0.000000130 -0.000000225 5 7 0.000000149 0.000000035 0.000000405 6 7 0.000000292 -0.000000218 0.000000696 7 7 0.000000120 -0.000000001 0.000000672 8 7 -0.000000164 -0.000000071 -0.000000276 9 7 -0.000000450 -0.000001489 -0.000000805 10 6 0.000000284 -0.000000445 0.000000560 11 6 0.000000387 0.000000217 0.000000749 12 6 0.000000334 0.000000025 0.000000276 13 6 0.000000194 0.000000386 0.000000208 14 6 0.000000036 0.000000218 -0.000000032 15 6 -0.000000146 0.000000505 -0.000000236 16 6 -0.000000097 0.000000049 -0.000000195 17 6 -0.000000087 -0.000000180 -0.000000386 18 6 -0.000000166 -0.000000456 -0.000000025 19 6 -0.000000317 -0.000001346 -0.000000658 20 6 -0.000000215 -0.000000526 -0.000000434 21 6 -0.000000222 -0.000000814 -0.000000515 22 6 -0.000000200 -0.000001055 -0.000000550 23 6 -0.000000385 -0.000001032 -0.000000533 24 6 -0.000000414 -0.000000788 -0.000000662 25 6 -0.000000201 -0.000000616 -0.000000414 26 6 0.000000179 0.000000522 0.000000169 27 6 0.000000141 0.000000537 0.000000143 28 6 0.000000108 0.000000818 0.000000186 29 6 0.000000261 0.000001014 0.000000365 30 6 0.000000236 0.000000950 0.000000474 31 6 0.000000086 0.000000795 0.000000232 32 1 0.000000296 -0.000000424 0.000000658 33 1 0.000000400 0.000000325 0.000000819 34 1 -0.000000092 -0.000000078 0.000000091 35 1 0.000000069 0.000000511 0.000000063 36 1 -0.000000128 -0.000000416 -0.000000268 37 1 -0.000000191 -0.000000799 -0.000000322 38 1 -0.000000284 -0.000001235 -0.000000507 39 1 -0.000000319 -0.000000847 -0.000000619 40 1 -0.000000233 -0.000000431 -0.000000465 41 1 0.000000014 0.000000445 0.000000068 42 1 0.000000257 0.000001180 0.000000443 43 1 0.000000286 0.000001110 0.000000541 44 1 0.000000227 0.000000221 0.000000451 45 1 0.000000090 -0.000000028 0.000000343 46 1 -0.000000142 0.000000434 -0.000000387 47 1 -0.000000156 0.000000549 -0.000000408 48 1 -0.000000065 0.000000716 -0.000000227 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001489 RMS 0.000000482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000219 RMS 0.000000045 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= 2.50D-11 DEPred=-1.84D-11 R=-1.36D+00 Trust test=-1.36D+00 RLast= 9.48D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 0 0 0 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00205 0.00301 0.00323 0.00406 0.00722 Eigenvalues --- 0.00895 0.00956 0.01293 0.01415 0.01644 Eigenvalues --- 0.01804 0.01908 0.02040 0.02074 0.02078 Eigenvalues --- 0.02139 0.02149 0.02170 0.02185 0.02193 Eigenvalues --- 0.02201 0.02211 0.02219 0.02235 0.02240 Eigenvalues --- 0.02251 0.02262 0.02273 0.02294 0.02403 Eigenvalues --- 0.02442 0.02499 0.03194 0.04541 0.04759 Eigenvalues --- 0.04890 0.05006 0.05429 0.05546 0.05599 Eigenvalues --- 0.05722 0.05897 0.06371 0.06729 0.07287 Eigenvalues --- 0.07414 0.08509 0.08636 0.09790 0.12670 Eigenvalues --- 0.14984 0.15355 0.15800 0.15886 0.15956 Eigenvalues --- 0.15977 0.16001 0.16001 0.16008 0.16009 Eigenvalues --- 0.16024 0.16051 0.16143 0.16847 0.18136 Eigenvalues --- 0.19047 0.19421 0.20674 0.21712 0.22112 Eigenvalues --- 0.22248 0.22906 0.23091 0.23455 0.23834 Eigenvalues --- 0.24246 0.24520 0.24779 0.24926 0.25000 Eigenvalues --- 0.25067 0.25300 0.25737 0.26111 0.26646 Eigenvalues --- 0.27456 0.28200 0.29516 0.29885 0.30664 Eigenvalues --- 0.32427 0.33462 0.34458 0.34502 0.34557 Eigenvalues --- 0.34690 0.34693 0.34821 0.34920 0.35343 Eigenvalues --- 0.35419 0.35453 0.35472 0.35495 0.35514 Eigenvalues --- 0.35664 0.35883 0.35981 0.36535 0.36892 Eigenvalues --- 0.39685 0.40718 0.41300 0.41951 0.42433 Eigenvalues --- 0.42953 0.43945 0.45504 0.45842 0.46720 Eigenvalues --- 0.46905 0.46987 0.47417 0.47679 0.47794 Eigenvalues --- 0.48094 0.48459 0.49298 0.51256 0.51979 Eigenvalues --- 0.52657 0.54014 0.54355 0.56555 0.59543 Eigenvalues --- 0.62777 0.68132 1.26522 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-2.84485327D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.05289114D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001957 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 0.00000 0.00000 0.00000 0.00000 3.27903 R2 3.23777 -0.00000 0.00000 -0.00000 -0.00000 3.23777 R3 2.55707 -0.00000 0.00000 0.00000 0.00000 2.55707 R4 2.53667 -0.00000 0.00000 -0.00000 -0.00000 2.53667 R5 2.64916 -0.00000 0.00000 -0.00000 -0.00000 2.64916 R6 1.84578 0.00000 0.00000 0.00000 0.00000 1.84578 R7 2.54818 0.00000 0.00000 0.00000 0.00000 2.54818 R8 2.54156 -0.00000 0.00000 0.00000 0.00000 2.54156 R9 2.72919 -0.00000 0.00000 -0.00000 -0.00000 2.72919 R10 2.49586 -0.00000 0.00000 -0.00000 -0.00000 2.49586 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49618 -0.00000 0.00000 -0.00000 -0.00000 2.49618 R13 2.46433 -0.00000 0.00000 -0.00000 -0.00000 2.46433 R14 2.60306 0.00000 0.00000 0.00000 0.00000 2.60306 R15 2.19649 -0.00000 0.00000 -0.00000 -0.00000 2.19649 R16 2.04433 0.00000 0.00000 0.00000 0.00000 2.04433 R17 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R18 2.93361 0.00000 0.00000 -0.00000 -0.00000 2.93360 R19 2.06229 -0.00000 0.00000 0.00000 0.00000 2.06229 R20 2.06255 0.00000 0.00000 0.00000 0.00000 2.06255 R21 2.95554 0.00000 0.00000 0.00000 0.00000 2.95554 R22 2.87914 0.00000 0.00000 0.00000 0.00000 2.87914 R23 2.89676 -0.00000 0.00000 -0.00000 -0.00000 2.89676 R24 2.84058 0.00000 0.00000 -0.00000 -0.00000 2.84058 R25 2.06661 0.00000 0.00000 -0.00000 -0.00000 2.06661 R26 2.06442 -0.00000 0.00000 -0.00000 -0.00000 2.06442 R27 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59095 -0.00000 0.00000 -0.00000 -0.00000 2.59094 R30 2.04201 0.00000 0.00000 0.00000 0.00000 2.04201 R31 2.77577 -0.00000 0.00000 -0.00000 -0.00000 2.77577 R32 2.70034 0.00000 0.00000 0.00000 0.00000 2.70034 R33 2.64985 -0.00000 0.00000 -0.00000 -0.00000 2.64985 R34 2.64868 -0.00000 0.00000 0.00000 0.00000 2.64868 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05052 0.00000 0.00000 0.00000 0.00000 2.05052 R37 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64725 0.00000 0.00000 0.00000 0.00000 2.64725 R40 2.61851 -0.00000 0.00000 -0.00000 -0.00000 2.61851 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 2.63625 0.00000 0.00000 0.00000 0.00000 2.63625 R44 2.63798 0.00000 0.00000 0.00000 0.00000 2.63798 R45 2.61936 0.00000 0.00000 0.00000 0.00000 2.61936 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61876 -0.00000 0.00000 -0.00000 -0.00000 2.61876 R48 2.62818 0.00000 0.00000 0.00000 0.00000 2.62818 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61715 -0.00000 0.00000 -0.00000 -0.00000 2.61715 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56465 0.00000 0.00000 -0.00000 -0.00000 1.56465 A2 1.85758 -0.00000 0.00000 -0.00000 -0.00000 1.85758 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.11036 0.00000 0.00000 0.00000 0.00000 2.11036 A5 2.25826 -0.00000 0.00000 -0.00000 -0.00000 2.25826 A6 1.78747 -0.00000 0.00000 -0.00000 -0.00000 1.78747 A7 1.78454 0.00000 0.00000 -0.00000 -0.00000 1.78454 A8 1.96018 0.00000 0.00000 0.00000 0.00000 1.96018 A9 2.01053 0.00000 0.00000 0.00000 0.00000 2.01053 A10 2.12142 -0.00000 0.00000 -0.00000 -0.00000 2.12142 A11 2.15121 -0.00000 0.00000 -0.00000 -0.00000 2.15121 A12 1.92827 0.00000 0.00000 0.00000 0.00000 1.92827 A13 2.14580 0.00000 0.00000 0.00000 0.00000 2.14580 A14 2.20906 -0.00000 0.00000 -0.00000 -0.00000 2.20906 A15 1.96613 0.00000 0.00000 0.00000 0.00000 1.96613 A16 1.90001 -0.00000 0.00000 -0.00000 -0.00000 1.90001 A17 1.85811 -0.00000 0.00000 0.00000 0.00000 1.85811 A18 1.92877 -0.00000 0.00000 -0.00000 -0.00000 1.92877 A19 1.91261 -0.00000 0.00000 0.00000 0.00000 1.91261 A20 1.89580 0.00000 0.00000 -0.00000 -0.00000 1.89580 A21 1.91772 0.00000 0.00000 0.00000 0.00000 1.91772 A22 1.92664 0.00000 0.00000 -0.00000 -0.00000 1.92664 A23 1.87161 -0.00000 0.00000 0.00000 0.00000 1.87161 A24 1.90814 -0.00000 0.00000 -0.00000 -0.00000 1.90814 A25 1.91361 0.00000 0.00000 -0.00000 -0.00000 1.91361 A26 1.92589 0.00000 0.00000 -0.00000 -0.00000 1.92589 A27 1.94557 0.00000 0.00000 -0.00000 -0.00000 1.94557 A28 1.92735 -0.00000 0.00000 -0.00000 -0.00000 1.92735 A29 1.88481 -0.00000 0.00000 -0.00000 -0.00000 1.88481 A30 1.91094 0.00000 0.00000 0.00000 0.00000 1.91094 A31 1.90346 0.00000 0.00000 0.00000 0.00000 1.90346 A32 1.89059 -0.00000 0.00000 0.00000 0.00000 1.89059 A33 1.92333 -0.00000 0.00000 -0.00000 -0.00000 1.92333 A34 1.92668 0.00000 0.00000 0.00000 0.00000 1.92668 A35 1.93064 -0.00000 0.00000 -0.00000 -0.00000 1.93064 A36 1.89681 0.00000 0.00000 0.00000 0.00000 1.89681 A37 1.89567 0.00000 0.00000 -0.00000 -0.00000 1.89567 A38 1.88984 -0.00000 0.00000 0.00000 0.00000 1.88984 A39 1.98237 -0.00000 0.00000 -0.00000 -0.00000 1.98237 A40 2.14282 0.00000 0.00000 0.00000 0.00000 2.14282 A41 2.15772 -0.00000 0.00000 -0.00000 -0.00000 2.15772 A42 1.92753 0.00000 0.00000 0.00000 0.00000 1.92753 A43 2.10674 0.00000 0.00000 0.00000 0.00000 2.10675 A44 2.24865 -0.00000 0.00000 -0.00000 -0.00000 2.24865 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08828 -0.00000 0.00000 -0.00000 -0.00000 2.08828 A47 2.20485 0.00000 0.00000 0.00000 0.00000 2.20485 A48 2.11523 -0.00000 0.00000 -0.00000 -0.00000 2.11523 A49 2.09293 0.00000 0.00000 -0.00000 -0.00000 2.09293 A50 2.07503 0.00000 0.00000 0.00000 0.00000 2.07503 A51 2.10856 0.00000 0.00000 -0.00000 -0.00000 2.10856 A52 2.09844 0.00000 0.00000 -0.00000 -0.00000 2.09844 A53 2.07604 -0.00000 0.00000 0.00000 0.00000 2.07604 A54 2.09029 -0.00000 0.00000 -0.00000 -0.00000 2.09029 A55 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A56 2.09297 -0.00000 0.00000 0.00000 0.00000 2.09297 A57 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A58 2.09562 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 2.12022 A78 2.08244 0.00000 0.00000 0.00000 0.00000 2.08244 A79 2.11981 0.00000 0.00000 0.00000 0.00000 2.11981 A80 2.08094 -0.00000 0.00000 -0.00000 -0.00000 2.08094 A81 2.08299 0.00000 0.00000 0.00000 0.00000 2.08299 A82 2.05295 -0.00000 0.00000 -0.00000 -0.00000 2.05295 A83 2.14724 -0.00000 0.00000 -0.00000 -0.00000 2.14724 A84 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 A85 3.14243 0.00000 0.00000 -0.00000 -0.00000 3.14243 D1 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D2 3.11764 0.00000 0.00000 0.00000 0.00000 3.11764 D3 0.00680 -0.00000 0.00000 -0.00000 -0.00000 0.00680 D4 -3.11241 -0.00000 0.00000 0.00000 0.00000 -3.11240 D5 1.26821 -0.00000 0.00000 -0.00000 -0.00000 1.26821 D6 -0.83759 0.00000 0.00000 -0.00000 -0.00000 -0.83759 D7 -2.93621 -0.00000 0.00000 -0.00000 -0.00000 -2.93621 D8 0.00279 -0.00000 0.00000 -0.00000 -0.00000 0.00279 D9 3.11014 -0.00000 0.00000 -0.00000 -0.00000 3.11014 D10 -0.00386 0.00000 0.00000 0.00000 0.00000 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-0.00000 0.00106 D121 3.13842 -0.00000 0.00000 -0.00000 -0.00000 3.13842 D122 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 D123 -0.00389 0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14058 0.00000 0.00000 0.00000 0.00000 3.14058 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 0.000020 0.000004 NO Predicted change in Energy=-8.511346D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963927 7.975240 6.692538 2 9 0 -2.001262 10.812190 2.800645 3 9 0 2.380797 9.369820 -0.041606 4 8 0 1.081697 8.427955 4.472778 5 7 0 1.113056 11.199954 5.092890 6 7 0 2.115476 10.928004 5.952822 7 7 0 2.702476 12.609308 4.559578 8 7 0 -0.488441 7.381183 6.490046 9 7 0 3.763515 4.213856 11.973990 10 6 0 3.041947 11.797882 5.593172 11 6 0 1.480412 12.199226 4.271088 12 6 0 -0.110830 10.433496 5.113689 13 6 0 -0.055745 9.193708 4.181044 14 6 0 -1.351869 8.340589 4.376920 15 6 0 -1.362344 7.116071 3.454838 16 6 0 -1.474213 7.892837 5.806628 17 6 0 -2.183558 7.277744 8.049044 18 6 0 -0.863939 7.032997 7.768803 19 6 0 2.979736 4.694525 11.262891 20 6 0 0.123598 6.439554 8.679948 21 6 0 -0.114761 6.363676 10.059697 22 6 0 0.815704 5.790185 10.909672 23 6 0 2.015250 5.284738 10.389201 24 6 0 2.268862 5.362402 9.013678 25 6 0 1.328751 5.935235 8.172197 26 6 0 0.065417 9.648016 2.731834 27 6 0 1.181931 9.294132 1.974006 28 6 0 1.294471 9.726227 0.661790 29 6 0 0.328222 10.510805 0.052517 30 6 0 -0.790360 10.871021 0.796339 31 6 0 -0.900855 10.438655 2.107410 32 1 0 3.995472 11.851811 6.101304 33 1 0 0.834170 12.593243 3.499034 34 1 0 0.907119 7.988418 5.327388 35 1 0 -2.211775 8.973376 4.140050 36 1 0 -2.733600 7.070151 8.955701 37 1 0 -1.028453 6.771504 10.479526 38 1 0 0.624301 5.738318 11.976027 39 1 0 3.197532 4.971569 8.611793 40 1 0 1.519884 5.989446 7.106322 41 1 0 1.956958 8.682335 2.418513 42 1 0 0.450740 10.829932 -0.976322 43 1 0 -1.578963 11.482781 0.372262 44 1 0 -0.940226 11.085490 4.834447 45 1 0 -0.254945 10.108835 6.145724 46 1 0 -0.479313 6.499202 3.636942 47 1 0 -2.254893 6.511462 3.634823 48 1 0 -1.362583 7.423908 2.406343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911399 0.000000 3 F 8.709743 5.418604 0.000000 4 O 4.636740 4.240901 4.791079 0.000000 5 N 5.438698 3.886351 5.596393 2.840687 0.000000 6 N 5.921683 5.186247 6.199314 3.083744 1.348438 7 N 7.624449 5.333725 5.636369 4.485329 2.190196 8 N 2.553808 5.260429 7.406057 2.762324 4.370337 9 N 9.343458 12.685461 13.148020 9.012156 10.157757 10 C 7.203590 5.848397 6.171169 4.056387 2.080486 11 C 6.592240 4.025932 5.235987 3.797649 1.344936 12 C 4.083619 3.011198 5.823803 2.419728 1.444226 13 C 4.031102 2.882711 4.878374 1.401877 2.494510 14 C 2.845048 3.002527 5.874988 2.437019 3.842451 15 C 3.712942 3.807556 5.596035 2.954754 5.048655 16 C 1.735187 4.223309 7.158521 2.932266 4.259155 17 C 1.713355 6.330185 9.522014 4.977405 5.915255 18 C 2.540889 6.344950 8.774483 4.073719 5.332217 19 C 8.184030 11.569173 12.247807 7.977887 9.158276 20 C 3.980067 7.628969 9.473484 4.750997 6.042136 21 C 4.696024 8.720206 10.830561 6.075066 7.040333 22 C 6.069950 9.945459 11.627287 6.961479 7.949149 23 C 6.759905 10.211331 11.208178 6.764274 7.990910 24 C 6.292590 9.302469 9.903035 5.605957 7.126393 25 C 4.977759 7.982934 8.964917 4.467705 6.102943 26 C 5.259495 2.373014 3.623582 2.356324 3.013411 27 C 6.418112 3.622230 2.346423 2.646540 3.655727 28 C 7.587479 4.076257 1.342347 4.031676 4.673268 29 C 7.833085 3.615181 2.350270 4.944158 5.147451 30 C 6.919184 2.342432 3.607214 4.794723 4.710790 31 C 5.598936 1.353145 4.065700 3.683530 3.680830 32 H 7.988153 6.923581 6.819296 4.781734 3.122521 33 H 6.778640 3.420464 5.031764 4.284749 2.135278 34 H 4.104729 4.776693 5.736383 0.976743 3.226664 35 H 2.842042 2.284635 6.223756 3.354869 4.113399 36 H 2.448294 7.240434 10.601748 6.041251 6.839103 37 H 4.419990 8.731478 11.360830 6.578570 7.294729 38 H 6.767159 10.808579 12.676616 7.983865 8.800336 39 H 7.118227 9.742164 9.741303 5.792651 7.451208 40 H 4.921296 7.361805 7.953677 3.615783 5.600787 41 H 6.556095 4.511077 2.589298 2.247397 3.768669 42 H 8.866828 4.503122 2.594367 5.988346 6.116446 43 H 7.359815 2.554423 4.507282 5.764140 5.441626 44 H 4.149883 2.310159 6.143990 3.358791 2.072646 45 H 3.491392 3.838474 6.765821 2.722264 2.042162 46 H 4.205789 4.649472 5.472878 2.618294 5.172281 47 H 3.463380 4.388217 6.570842 3.938013 5.954074 48 H 4.608659 3.470424 4.877696 3.354514 5.254031 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432712 6.421989 0.000000 9 N 9.167895 11.250907 7.627892 0.000000 10 C 1.320751 1.357191 5.724967 9.937452 0.000000 11 C 2.201712 1.320921 5.658064 11.327550 2.085035 12 C 2.430045 3.599429 3.369504 10.037838 3.468639 13 C 3.295631 4.406518 2.967147 10.005782 4.286201 14 C 4.604418 5.890079 2.476140 10.045524 5.721692 15 C 5.732886 6.922345 3.169617 10.357279 6.774186 16 C 4.703135 6.422224 1.304069 8.888478 5.974164 17 C 6.016664 8.029650 2.305341 7.756306 7.332725 18 C 5.229319 7.356200 1.377481 6.858898 6.534021 19 C 8.234079 10.375696 6.482780 1.162331 9.088854 20 C 5.617026 7.854548 2.461083 5.390125 6.837881 21 C 6.532494 8.786128 3.730599 4.829831 7.710074 22 C 7.256512 9.507052 4.874953 3.508159 8.325488 23 C 7.178994 9.386485 5.085958 2.591288 8.153345 24 C 6.353605 8.517316 4.248167 3.509500 7.328910 25 C 5.520173 7.712417 2.867505 4.831651 6.630010 26 C 4.026894 4.366232 4.423737 11.341230 4.654988 27 C 4.401366 4.470754 5.181132 11.509712 4.777739 28 C 5.487562 5.048503 6.530434 12.823739 5.627073 29 C 6.179152 5.509482 7.204391 13.913099 6.302359 30 C 5.919159 5.420657 6.684940 13.783886 6.209288 31 C 4.911711 4.869175 5.359638 12.563991 5.435414 32 H 2.099964 2.150013 6.343746 9.637458 1.081812 33 H 3.230455 2.148390 6.153131 12.272737 3.145201 34 H 3.239207 5.016519 1.915227 8.159880 4.374945 35 H 5.082500 6.127468 3.320759 10.942017 6.139299 36 H 6.885771 8.919589 3.349169 7.712392 8.186267 37 H 6.903031 9.112934 4.071766 5.633644 8.106114 38 H 8.089218 10.321483 5.833797 3.489793 9.127111 39 H 6.612118 8.660288 4.888195 3.492683 7.465576 40 H 5.106335 7.190758 2.519940 5.646308 6.192272 41 H 4.190405 4.534432 4.924464 10.702247 4.578460 42 H 7.126990 6.235598 8.277836 14.915010 7.128080 43 H 6.715602 6.093718 7.445779 14.696239 6.979255 44 H 3.257742 3.958138 4.082525 10.968939 4.115929 45 H 2.515381 4.185040 2.759196 9.212355 3.745355 46 H 5.631210 6.950427 2.986331 9.629682 6.655984 47 H 6.631673 7.912927 3.468294 10.537644 7.735495 48 H 6.078905 6.931774 4.176431 11.319063 6.977636 11 12 13 14 15 11 C 0.000000 12 C 2.521871 0.000000 13 C 3.376541 1.552397 0.000000 14 C 4.787702 2.542295 1.564006 0.000000 15 C 5.880985 3.914509 2.559521 1.532902 0.000000 16 C 5.443590 2.965455 2.519293 1.503169 2.479273 17 C 7.205457 4.782393 4.812477 3.912269 4.669825 18 C 6.664826 4.379520 4.265426 3.667799 4.343455 19 C 10.365993 8.961031 8.922407 8.914773 9.256524 20 C 7.379214 5.359545 5.278035 4.930211 5.474255 21 C 8.372945 6.405189 6.524655 6.142685 6.763633 22 C 9.251402 7.484131 7.590640 7.340285 7.878859 23 C 9.248107 7.672089 7.623010 7.538119 7.927630 24 C 8.357988 6.825602 6.590679 6.593847 6.867439 25 C 7.381005 5.626830 5.335145 5.232167 5.557863 26 C 3.298513 2.514215 1.523577 2.534635 2.995327 27 C 3.715542 3.581480 2.532380 3.619859 3.661987 28 C 4.379193 4.721706 3.806811 4.767106 4.655394 29 C 4.687712 5.080768 4.350507 5.121816 5.094901 30 C 4.358259 4.392346 3.848281 4.420287 4.636208 31 C 3.667635 3.108357 2.562043 3.123455 3.614982 32 H 3.129842 4.455190 5.212031 6.625423 7.624776 33 H 1.081178 2.857385 3.579655 4.861535 5.901359 34 H 4.378965 2.657121 1.921961 2.475972 3.068858 35 H 4.904643 2.737497 2.167647 1.093602 2.154212 36 H 8.124709 5.740388 5.871775 4.948579 5.669387 37 H 8.619703 6.560825 6.817925 6.309392 7.041055 38 H 10.091696 8.347262 8.553592 8.271849 8.857518 39 H 8.604025 7.281115 6.931219 7.069759 7.210100 40 H 6.826527 5.136087 4.615967 4.607002 4.786424 41 H 4.003455 3.821817 2.723782 3.860114 3.813779 42 H 5.520009 6.128683 5.434352 6.172797 6.059308 43 H 5.007386 5.073219 4.697539 5.095315 5.349520 44 H 2.723467 1.091316 2.188169 2.813053 4.223481 45 H 3.300827 1.091453 2.176489 2.731045 4.174187 46 H 6.060771 4.218440 2.781334 2.167862 1.092443 47 H 6.834325 4.708121 3.511275 2.170684 1.092973 48 H 5.862043 4.237242 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735481 6.607680 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719644 3.026246 2.501490 3.716134 1.402242 22 C 5.975443 4.403589 3.772379 2.451177 2.423296 23 C 6.322856 5.203690 4.267625 1.428957 2.798838 24 C 5.540657 4.941973 3.762319 2.451604 2.423591 25 C 4.157490 3.762155 2.485095 3.717190 1.401621 26 C 3.860761 6.240898 5.750921 10.286364 6.758526 27 C 4.869057 7.231766 6.548129 10.520070 7.364668 28 C 6.123421 8.524276 7.900751 11.855020 8.744371 29 C 6.573608 8.983661 8.547366 12.904733 9.541987 30 C 5.868580 8.213061 7.959340 12.724442 9.089802 31 C 4.527046 6.851256 6.606909 11.483765 7.761480 32 H 6.758532 7.930712 7.043819 8.882592 7.136759 33 H 5.722538 7.619961 7.213240 11.281431 8.075560 34 H 2.430956 4.179086 3.163856 7.097583 3.775254 35 H 2.118737 4.261010 4.330079 9.797715 5.699552 36 H 3.489918 1.080586 2.214890 6.603706 2.938923 37 H 4.826185 2.738208 2.728271 4.581821 2.162382 38 H 6.863468 5.067060 4.646696 2.673227 3.406842 39 H 6.182876 5.881433 4.632026 2.674418 3.407154 40 H 3.778454 4.032855 2.685236 4.591847 2.151397 41 H 4.886262 7.128789 6.269240 9.755600 6.899046 42 H 7.638088 10.050612 9.624049 13.922549 10.612539 43 H 6.513909 8.773874 8.661447 13.618663 9.866636 44 H 3.379839 5.135995 5.003895 9.876004 6.124078 45 H 2.551911 3.918834 3.530728 8.121780 4.475400 46 H 2.763979 4.793456 4.183916 8.566036 5.079268 47 H 2.689684 4.480807 4.392784 9.428151 5.578143 48 H 3.434282 5.703985 5.399763 10.234437 6.521948 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426822 1.400862 0.000000 25 C 2.414528 2.788912 2.410298 1.385654 0.000000 26 C 8.032244 9.073193 9.026368 7.917275 6.706587 27 C 8.697551 9.605098 9.358695 8.136148 7.051334 28 C 10.080345 10.988209 10.717690 9.473460 8.413026 29 C 10.841520 11.849038 11.704908 10.515443 9.373692 30 C 10.323875 11.431266 11.449935 10.355114 9.124467 31 C 8.970077 10.101221 10.181090 9.138490 7.876140 32 H 7.917229 8.365084 8.089115 7.319531 6.812185 33 H 9.096718 10.059796 10.113535 9.206232 8.149364 34 H 5.106739 6.000207 5.844638 4.726420 3.533592 35 H 6.800752 8.070075 8.397957 7.541054 6.166347 36 H 2.928520 4.248985 5.272020 5.286246 4.290059 37 H 1.085087 2.132821 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158353 3.409018 3.873519 39 H 3.873716 3.409324 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394010 2.142933 1.084233 41 H 8.249599 9.042498 8.664810 7.390226 6.406721 42 H 11.918933 12.915460 12.742527 11.532543 10.412702 43 H 11.054209 12.213808 12.315567 11.266716 10.003452 44 H 7.090851 8.248146 8.557971 7.779330 6.543238 45 H 5.418953 6.518606 6.814161 6.092897 4.902410 46 H 6.434520 7.421077 7.300053 6.144434 4.914844 47 H 6.773553 7.929202 8.084591 7.121572 5.810534 48 H 7.826556 8.928639 8.928148 7.816270 6.534868 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395957 2.380279 2.723385 2.395500 1.384939 32 H 5.626311 5.611803 6.434425 7.199642 7.211712 33 H 3.139099 3.651135 4.059756 4.058450 3.593009 34 H 3.193686 3.609097 4.993778 5.875527 5.632160 35 H 2.761126 4.038796 4.995882 5.052049 4.099009 36 H 7.294958 8.307920 9.595262 10.023948 9.208582 37 H 8.336523 9.142939 10.512579 11.159994 10.517929 38 H 10.052522 10.629920 12.015178 12.846571 12.382702 39 H 8.139609 8.173580 9.456794 10.591377 10.572991 40 H 5.885300 6.113577 7.452941 8.462795 8.305593 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411440 3.870182 3.380227 2.164331 1.084430 44 H 2.738363 3.986808 4.924686 4.980569 4.046575 45 H 3.459716 4.486824 5.711446 6.134234 5.429872 46 H 3.321293 3.651948 4.734082 5.439961 5.222890 47 H 4.004647 4.723698 5.636632 5.958199 5.404405 48 H 2.663040 3.187350 3.924802 4.234176 3.847354 31 32 33 34 35 31 C 0.000000 32 H 6.474737 0.000000 33 H 3.096641 4.161173 0.000000 34 H 4.431781 5.006264 4.955059 0.000000 35 H 2.827929 7.117711 4.774109 3.479570 0.000000 36 H 7.848877 8.734543 8.544515 5.221370 5.204331 37 H 9.140931 8.379628 9.278431 5.636652 6.814503 38 H 11.036706 9.124251 10.903827 7.024766 8.939321 39 H 9.433600 7.367292 9.477115 5.013451 8.079081 40 H 7.116499 6.442509 7.555982 2.745174 5.623867 41 H 3.368759 5.269162 4.209915 3.169421 4.519594 42 H 3.389588 7.981363 4.825464 6.929591 6.059129 43 H 2.135596 8.002027 4.102809 6.553201 4.570973 44 H 2.802976 5.152989 2.684237 3.639716 2.561259 45 H 4.102921 4.594124 3.789910 2.552692 3.023438 46 H 4.246935 7.399136 6.235511 2.645291 3.062039 47 H 4.425975 8.583118 6.822669 3.878723 2.513590 48 H 3.064514 7.871963 5.722038 3.742020 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306243 0.000000 38 H 4.708677 2.457353 0.000000 39 H 6.300845 4.958543 4.304358 0.000000 40 H 4.762379 4.299319 4.957738 2.473261 0.000000 41 H 8.205808 8.805900 10.089067 7.325675 5.423858 42 H 11.086977 12.243174 13.918261 11.567075 9.481693 43 H 9.720078 11.164945 13.133948 11.536926 9.226438 44 H 6.026929 7.105293 9.057713 8.292734 6.097805 45 H 4.824241 5.524304 7.339409 6.662777 4.587171 46 H 5.804910 6.869982 8.446138 6.371969 4.036488 47 H 5.371503 6.958573 8.857946 7.541249 5.154876 48 H 6.700666 8.106390 9.918053 8.081845 5.697025 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953017 2.522813 0.000000 44 H 4.472758 5.980395 4.525143 0.000000 45 H 4.562841 7.193157 6.080593 1.772827 0.000000 46 H 3.490853 6.395501 6.058336 4.762405 4.401566 47 H 4.892012 6.872575 5.984581 4.908073 4.821360 48 H 3.550089 5.131429 4.545191 4.413757 4.734835 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305669 0.0724291 0.0656209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9869603707 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 380. Iteration 1 A*A^-1 deviation from orthogonality is 3.10D-15 for 1363 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1455. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3638 725. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 A.U. after 4 cycles NFock= 4 Conv=0.31D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000000035 -0.000000129 2 9 0.000000217 0.000000694 0.000000413 3 9 0.000000127 0.000000840 0.000000166 4 8 0.000000023 0.000000131 0.000000002 5 7 0.000000187 -0.000000086 0.000000584 6 7 0.000000167 -0.000000178 0.000000366 7 7 0.000000548 -0.000000076 0.000000881 8 7 -0.000000084 -0.000000115 -0.000000265 9 7 -0.000000443 -0.000001493 -0.000000798 10 6 0.000000281 -0.000000164 0.000000609 11 6 0.000000310 0.000000060 0.000000700 12 6 0.000000136 0.000000124 0.000000361 13 6 -0.000000004 0.000000275 0.000000060 14 6 -0.000000018 0.000000359 -0.000000071 15 6 -0.000000087 0.000000541 -0.000000275 16 6 -0.000000018 0.000000099 -0.000000070 17 6 -0.000000194 -0.000000281 -0.000000198 18 6 -0.000000152 -0.000000270 -0.000000386 19 6 -0.000000338 -0.000001323 -0.000000651 20 6 -0.000000190 -0.000000614 -0.000000361 21 6 -0.000000232 -0.000000817 -0.000000365 22 6 -0.000000316 -0.000001065 -0.000000503 23 6 -0.000000293 -0.000001073 -0.000000607 24 6 -0.000000246 -0.000000832 -0.000000534 25 6 -0.000000271 -0.000000565 -0.000000516 26 6 0.000000103 0.000000523 0.000000220 27 6 0.000000069 0.000000589 0.000000156 28 6 0.000000129 0.000000812 0.000000259 29 6 0.000000216 0.000000998 0.000000367 30 6 0.000000238 0.000000968 0.000000417 31 6 0.000000223 0.000000709 0.000000391 32 1 0.000000250 -0.000000435 0.000000629 33 1 0.000000320 0.000000341 0.000000697 34 1 -0.000000037 -0.000000048 -0.000000085 35 1 0.000000042 0.000000453 0.000000064 36 1 -0.000000157 -0.000000379 -0.000000311 37 1 -0.000000189 -0.000000835 -0.000000345 38 1 -0.000000293 -0.000001248 -0.000000517 39 1 -0.000000325 -0.000000819 -0.000000645 40 1 -0.000000224 -0.000000390 -0.000000469 41 1 0.000000046 0.000000420 0.000000034 42 1 0.000000242 0.000001190 0.000000426 43 1 0.000000293 0.000001115 0.000000531 44 1 0.000000219 0.000000240 0.000000472 45 1 0.000000155 -0.000000098 0.000000278 46 1 -0.000000165 0.000000403 -0.000000382 47 1 -0.000000162 0.000000565 -0.000000390 48 1 -0.000000072 0.000000718 -0.000000214 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001493 RMS 0.000000479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000154 RMS 0.000000031 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= -3.14D-11 DEPred=-8.51D-12 R= 3.69D+00 Trust test= 3.69D+00 RLast= 6.44D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 0 0 0 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00202 0.00316 0.00327 0.00410 0.00710 Eigenvalues --- 0.00892 0.00951 0.01290 0.01422 0.01646 Eigenvalues --- 0.01804 0.01908 0.02039 0.02074 0.02078 Eigenvalues --- 0.02139 0.02148 0.02169 0.02185 0.02193 Eigenvalues --- 0.02201 0.02211 0.02219 0.02235 0.02240 Eigenvalues --- 0.02251 0.02262 0.02273 0.02293 0.02399 Eigenvalues --- 0.02443 0.02499 0.03191 0.04539 0.04760 Eigenvalues --- 0.04872 0.05011 0.05420 0.05540 0.05597 Eigenvalues --- 0.05735 0.05882 0.06352 0.06732 0.07298 Eigenvalues --- 0.07401 0.08510 0.08635 0.09788 0.12678 Eigenvalues --- 0.14984 0.15354 0.15767 0.15885 0.15954 Eigenvalues --- 0.15978 0.16001 0.16001 0.16008 0.16009 Eigenvalues --- 0.16024 0.16051 0.16143 0.16855 0.18056 Eigenvalues --- 0.19052 0.19421 0.20695 0.21649 0.22102 Eigenvalues --- 0.22220 0.22889 0.23096 0.23458 0.23836 Eigenvalues --- 0.24251 0.24525 0.24780 0.24922 0.25001 Eigenvalues --- 0.25070 0.25310 0.25738 0.26109 0.26657 Eigenvalues --- 0.27474 0.28217 0.29518 0.29901 0.30673 Eigenvalues --- 0.32427 0.33461 0.34458 0.34501 0.34557 Eigenvalues --- 0.34688 0.34693 0.34823 0.34915 0.35342 Eigenvalues --- 0.35419 0.35453 0.35472 0.35495 0.35514 Eigenvalues --- 0.35664 0.35885 0.35981 0.36527 0.36844 Eigenvalues --- 0.39670 0.40699 0.41325 0.41963 0.42435 Eigenvalues --- 0.42959 0.43919 0.45503 0.45813 0.46727 Eigenvalues --- 0.46902 0.46981 0.47358 0.47685 0.47752 Eigenvalues --- 0.48094 0.48475 0.49303 0.51172 0.51970 Eigenvalues --- 0.52679 0.54014 0.54336 0.56554 0.59546 Eigenvalues --- 0.62785 0.68088 1.26510 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-1.95075880D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.02207052D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001953 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 -0.00000 0.00000 -0.00000 -0.00000 3.27903 R2 3.23777 -0.00000 0.00000 -0.00000 -0.00000 3.23777 R3 2.55707 0.00000 0.00000 -0.00000 -0.00000 2.55707 R4 2.53667 0.00000 0.00000 0.00000 0.00000 2.53667 R5 2.64916 0.00000 0.00000 0.00000 0.00000 2.64916 R6 1.84578 0.00000 0.00000 -0.00000 -0.00000 1.84578 R7 2.54818 -0.00000 0.00000 -0.00000 -0.00000 2.54818 R8 2.54156 0.00000 0.00000 -0.00000 -0.00000 2.54156 R9 2.72919 0.00000 0.00000 0.00000 0.00000 2.72919 R10 2.49586 0.00000 0.00000 0.00000 0.00000 2.49586 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49618 0.00000 0.00000 0.00000 0.00000 2.49618 R13 2.46433 -0.00000 0.00000 0.00000 0.00000 2.46433 R14 2.60306 -0.00000 0.00000 -0.00000 -0.00000 2.60306 R15 2.19649 -0.00000 0.00000 0.00000 0.00000 2.19649 R16 2.04433 -0.00000 0.00000 -0.00000 -0.00000 2.04433 R17 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R18 2.93360 -0.00000 0.00000 0.00000 0.00000 2.93360 R19 2.06229 0.00000 0.00000 -0.00000 -0.00000 2.06229 R20 2.06255 -0.00000 0.00000 -0.00000 -0.00000 2.06255 R21 2.95554 -0.00000 0.00000 -0.00000 -0.00000 2.95554 R22 2.87914 -0.00000 0.00000 -0.00000 -0.00000 2.87914 R23 2.89676 -0.00000 0.00000 0.00000 0.00000 2.89676 R24 2.84058 -0.00000 0.00000 0.00000 0.00000 2.84058 R25 2.06661 -0.00000 0.00000 0.00000 0.00000 2.06661 R26 2.06442 -0.00000 0.00000 0.00000 0.00000 2.06442 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06500 -0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59094 0.00000 0.00000 0.00000 0.00000 2.59095 R30 2.04201 -0.00000 0.00000 -0.00000 -0.00000 2.04201 R31 2.77577 0.00000 0.00000 0.00000 0.00000 2.77577 R32 2.70034 0.00000 0.00000 -0.00000 -0.00000 2.70034 R33 2.64985 0.00000 0.00000 0.00000 0.00000 2.64985 R34 2.64868 0.00000 0.00000 -0.00000 -0.00000 2.64868 R35 2.61651 0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05052 -0.00000 0.00000 -0.00000 -0.00000 2.05052 R37 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R38 2.04967 0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64725 0.00000 0.00000 -0.00000 -0.00000 2.64725 R40 2.61851 0.00000 0.00000 0.00000 0.00000 2.61851 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 2.63625 -0.00000 0.00000 0.00000 0.00000 2.63625 R44 2.63798 -0.00000 0.00000 -0.00000 -0.00000 2.63798 R45 2.61936 -0.00000 0.00000 -0.00000 -0.00000 2.61936 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61876 0.00000 0.00000 0.00000 0.00000 2.61876 R48 2.62818 0.00000 0.00000 -0.00000 -0.00000 2.62818 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61715 0.00000 0.00000 0.00000 0.00000 2.61715 R51 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56465 0.00000 0.00000 0.00000 0.00000 1.56465 A2 1.85758 0.00000 0.00000 0.00000 0.00000 1.85758 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.11036 0.00000 0.00000 -0.00000 -0.00000 2.11036 A5 2.25826 0.00000 0.00000 0.00000 0.00000 2.25826 A6 1.78747 0.00000 0.00000 0.00000 0.00000 1.78747 A7 1.78454 -0.00000 0.00000 0.00000 0.00000 1.78454 A8 1.96018 -0.00000 0.00000 0.00000 0.00000 1.96018 A9 2.01053 -0.00000 0.00000 -0.00000 -0.00000 2.01053 A10 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A11 2.15121 -0.00000 0.00000 0.00000 0.00000 2.15121 A12 1.92827 0.00000 0.00000 0.00000 0.00000 1.92827 A13 2.14580 -0.00000 0.00000 -0.00000 -0.00000 2.14580 A14 2.20906 0.00000 0.00000 0.00000 0.00000 2.20906 A15 1.96613 -0.00000 0.00000 -0.00000 -0.00000 1.96613 A16 1.90001 0.00000 0.00000 0.00000 0.00000 1.90001 A17 1.85811 0.00000 0.00000 -0.00000 -0.00000 1.85811 A18 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A19 1.91261 0.00000 0.00000 -0.00000 -0.00000 1.91261 A20 1.89580 -0.00000 0.00000 0.00000 0.00000 1.89580 A21 1.91772 -0.00000 0.00000 -0.00000 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0.00106 D121 3.13842 0.00000 0.00000 0.00000 0.00000 3.13842 D122 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D123 -0.00389 0.00000 0.00000 0.00000 0.00000 -0.00389 D124 3.14058 -0.00000 0.00000 -0.00000 -0.00000 3.14058 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 0.000020 0.000004 NO Predicted change in Energy=-7.960707D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963930 7.975234 6.692538 2 9 0 -2.001262 10.812197 2.800646 3 9 0 2.380787 9.369808 -0.041612 4 8 0 1.081694 8.427957 4.472777 5 7 0 1.113063 11.199951 5.092890 6 7 0 2.115472 10.928005 5.952835 7 7 0 2.702499 12.609286 4.559577 8 7 0 -0.488441 7.381190 6.490048 9 7 0 3.763522 4.213867 11.973991 10 6 0 3.041953 11.797871 5.593185 11 6 0 1.480436 12.199209 4.271079 12 6 0 -0.110829 10.433501 5.113687 13 6 0 -0.055748 9.193711 4.181044 14 6 0 -1.351872 8.340595 4.376922 15 6 0 -1.362352 7.116077 3.454840 16 6 0 -1.474214 7.892842 5.806631 17 6 0 -2.183561 7.277737 8.049043 18 6 0 -0.863940 7.032998 7.768804 19 6 0 2.979741 4.694534 11.262892 20 6 0 0.123598 6.439556 8.679948 21 6 0 -0.114774 6.363648 10.059694 22 6 0 0.815692 5.790159 10.909669 23 6 0 2.015254 5.284745 10.389202 24 6 0 2.268879 5.362438 9.013683 25 6 0 1.328766 5.935268 8.172202 26 6 0 0.065413 9.648017 2.731832 27 6 0 1.181925 9.294127 1.974003 28 6 0 1.294464 9.726220 0.661786 29 6 0 0.328216 10.510800 0.052514 30 6 0 -0.790364 10.871020 0.796337 31 6 0 -0.900857 10.438657 2.107409 32 1 0 3.995473 11.851800 6.101326 33 1 0 0.834204 12.593221 3.499012 34 1 0 0.907116 7.988422 5.327388 35 1 0 -2.211778 8.973384 4.140055 36 1 0 -2.733604 7.070141 8.955698 37 1 0 -1.028479 6.771449 10.479521 38 1 0 0.624278 5.738269 11.976020 39 1 0 3.197561 4.971630 8.611800 40 1 0 1.519910 5.989501 7.106329 41 1 0 1.956951 8.682329 2.418510 42 1 0 0.450732 10.829925 -0.976326 43 1 0 -1.578966 11.482783 0.372260 44 1 0 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6.330190 9.522013 4.977406 5.915262 18 C 2.540889 6.344953 8.774481 4.073720 5.332218 19 C 8.184030 11.569174 12.247805 7.977887 9.158267 20 C 3.980067 7.628972 9.473483 4.750997 6.042134 21 C 4.696024 8.720218 10.830568 6.075076 7.040352 22 C 6.069949 9.945468 11.627293 6.961487 7.949163 23 C 6.759906 10.211332 11.208176 6.764273 7.990903 24 C 6.292592 9.302462 9.903024 5.605947 7.126365 25 C 4.977761 7.982927 8.964906 4.467693 6.102915 26 C 5.259497 2.373014 3.623582 2.356324 3.013413 27 C 6.418112 3.622230 2.346423 2.646539 3.655730 28 C 7.587479 4.076257 1.342347 4.031676 4.673272 29 C 7.833086 3.615181 2.350270 4.944157 5.147456 30 C 6.919187 2.342432 3.607214 4.794723 4.710795 31 C 5.598940 1.353145 4.065700 3.683530 3.680834 32 H 7.988152 6.923589 6.819324 4.781734 3.122521 33 H 6.778660 3.420473 5.031732 4.284728 2.135278 34 H 4.104730 4.776692 5.736383 0.976743 3.226658 35 H 2.842042 2.284637 6.223756 3.354870 4.113400 36 H 2.448293 7.240440 10.601747 6.041253 6.839112 37 H 4.419989 8.731498 11.360844 6.578588 7.294767 38 H 6.767159 10.808593 12.676627 7.983878 8.800362 39 H 7.118228 9.742150 9.741284 5.792633 7.451164 40 H 4.921298 7.361789 7.953656 3.615757 5.600736 41 H 6.556094 4.511077 2.589297 2.247397 3.768671 42 H 8.866829 4.503122 2.594368 5.988346 6.116452 43 H 7.359819 2.554423 4.507282 5.764140 5.441631 44 H 4.149900 2.310158 6.143988 3.358791 2.072647 45 H 3.491401 3.838470 6.765822 2.722264 2.042161 46 H 4.205781 4.649471 5.472874 2.618297 5.172280 47 H 3.463368 4.388215 6.570838 3.938014 5.954073 48 H 4.608653 3.470421 4.877692 3.354516 5.254030 6 7 8 9 10 6 N 0.000000 7 N 2.261078 0.000000 8 N 4.432703 6.421979 0.000000 9 N 9.167880 11.250883 7.627893 0.000000 10 C 1.320751 1.357191 5.724956 9.937427 0.000000 11 C 2.201712 1.320922 5.658057 11.327534 2.085035 12 C 2.430045 3.599430 3.369505 10.037839 3.468639 13 C 3.295635 4.406514 2.967146 10.005783 4.286203 14 C 4.604418 5.890077 2.476140 10.045525 5.721691 15 C 5.732890 6.922341 3.169620 10.357284 6.774187 16 C 4.703130 6.422221 1.304069 8.888479 5.974159 17 C 6.016662 8.029656 2.305341 7.756307 7.332724 18 C 5.229313 7.356196 1.377481 6.858899 6.534014 19 C 8.234065 10.375673 6.482781 1.162331 9.088831 20 C 5.617017 7.854538 2.461083 5.390125 6.837869 21 C 6.532507 8.786144 3.730602 4.829831 7.710085 22 C 7.256520 9.507061 4.874955 3.508159 8.325494 23 C 7.178982 9.386466 5.085958 2.591288 8.153325 24 C 6.353571 8.517270 4.248165 3.509500 7.328864 25 C 5.520137 7.712374 2.867503 4.831652 6.629966 26 C 4.026905 4.366233 4.423736 11.341229 4.654997 27 C 4.401383 4.470751 5.181131 11.509711 4.777752 28 C 5.487580 5.048505 6.530433 12.823738 5.627091 29 C 6.179169 5.509490 7.204390 13.913098 6.302377 30 C 5.919172 5.420667 6.684939 13.783885 6.209303 31 C 4.911721 4.869182 5.359638 12.563991 5.435425 32 H 2.099964 2.150013 6.343732 9.637427 1.081812 33 H 3.230454 2.148390 6.153126 12.272723 3.145201 34 H 3.239206 5.016505 1.915226 8.159880 4.374938 35 H 5.082500 6.127471 3.320759 10.942018 6.139300 36 H 6.885771 8.919598 3.349169 7.712394 8.186268 37 H 6.903062 9.112973 4.071771 5.633643 8.106147 38 H 8.089239 10.321508 5.833800 3.489793 9.127131 39 H 6.612066 8.660219 4.888192 3.492684 7.465509 40 H 5.106277 7.190690 2.519935 5.646308 6.192203 41 H 4.190423 4.534425 4.924462 10.702246 4.578471 42 H 7.127008 6.235608 8.277836 14.915009 7.128100 43 H 6.715613 6.093732 7.445779 14.696239 6.979270 44 H 3.257739 3.958142 4.082530 10.968942 4.115929 45 H 2.515376 4.185040 2.759197 9.212358 3.745352 46 H 5.631215 6.950420 2.986334 9.629687 6.655984 47 H 6.631675 7.912923 3.468297 10.537650 7.735494 48 H 6.078912 6.931771 4.176433 11.319068 6.977640 11 12 13 14 15 11 C 0.000000 12 C 2.521872 0.000000 13 C 3.376534 1.552397 0.000000 14 C 4.787700 2.542295 1.564006 0.000000 15 C 5.880979 3.914509 2.559521 1.532902 0.000000 16 C 5.443590 2.965457 2.519293 1.503169 2.479273 17 C 7.205468 4.782403 4.812480 3.912269 4.669820 18 C 6.664827 4.379525 4.265428 3.667799 4.343455 19 C 10.365979 8.961032 8.922408 8.914775 9.256528 20 C 7.379210 5.359550 5.278037 4.930212 5.474256 21 C 8.372965 6.405209 6.524666 6.142689 6.763630 22 C 9.251415 7.484148 7.590650 7.340288 7.878858 23 C 9.248096 7.672091 7.623011 7.538121 7.927633 24 C 8.357953 6.825589 6.590671 6.593846 6.867447 25 C 7.380970 5.626815 5.335135 5.232166 5.557870 26 C 3.298507 2.514215 1.523577 2.534634 2.995325 27 C 3.715530 3.581480 2.532380 3.619858 3.661984 28 C 4.379184 4.721707 3.806811 4.767104 4.655391 29 C 4.687710 5.080768 4.350507 5.121815 5.094898 30 C 4.358261 4.392345 3.848281 4.420286 4.636206 31 C 3.667638 3.108356 2.562043 3.123455 3.614980 32 H 3.129842 4.455190 5.212035 6.625422 7.624778 33 H 1.081178 2.857386 3.579644 4.861531 5.901349 34 H 4.378951 2.657121 1.921961 2.475972 3.068860 35 H 4.904646 2.737497 2.167646 1.093602 2.154212 36 H 8.124723 5.740400 5.871779 4.948578 5.669381 37 H 8.619744 6.560860 6.817945 6.309398 7.041049 38 H 10.091723 8.347287 8.553606 8.271854 8.857515 39 H 8.603969 7.281090 6.931204 7.069756 7.210111 40 H 6.826469 5.136055 4.615945 4.606998 4.786437 41 H 4.003439 3.821819 2.723783 3.860112 3.813777 42 H 5.520008 6.128683 5.434352 6.172796 6.059304 43 H 5.007393 5.073218 4.697539 5.095315 5.349517 44 H 2.723473 1.091316 2.188170 2.813056 4.223483 45 H 3.300829 1.091452 2.176489 2.731043 4.174186 46 H 6.060761 4.218441 2.781335 2.167862 1.092443 47 H 6.834321 4.708121 3.511275 2.170683 1.092973 48 H 5.862037 4.237242 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735482 6.607681 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719646 3.026244 2.501491 3.716134 1.402242 22 C 5.975445 4.403587 3.772379 2.451177 2.423296 23 C 6.322857 5.203691 4.267626 1.428957 2.798839 24 C 5.540657 4.941976 3.762320 2.451604 2.423591 25 C 4.157489 3.762157 2.485095 3.717191 1.401621 26 C 3.860761 6.240901 5.750922 10.286364 6.758527 27 C 4.869056 7.231766 6.548128 10.520069 7.364668 28 C 6.123420 8.524276 7.900750 11.855018 8.744370 29 C 6.573607 8.983663 8.547366 12.904732 9.541987 30 C 5.868580 8.213064 7.959341 12.724442 9.089803 31 C 4.527047 6.851260 6.606911 11.483765 7.761481 32 H 6.758525 7.930707 7.043807 8.882563 7.136742 33 H 5.722540 7.619978 7.213245 11.281419 8.075559 34 H 2.430955 4.179087 3.163856 7.097583 3.775255 35 H 2.118737 4.261010 4.330079 9.797715 5.699552 36 H 3.489918 1.080586 2.214891 6.603708 2.938924 37 H 4.826189 2.738204 2.728272 4.581820 2.162382 38 H 6.863470 5.067057 4.646696 2.673227 3.406842 39 H 6.182874 5.881437 4.632027 2.674419 3.407154 40 H 3.778452 4.032859 2.685236 4.591847 2.151397 41 H 4.886261 7.128788 6.269239 9.755598 6.899045 42 H 7.638087 10.050613 9.624049 13.922549 10.612539 43 H 6.513910 8.773878 8.661449 13.618663 9.866638 44 H 3.379847 5.136012 5.003906 9.876007 6.124086 45 H 2.551912 3.918845 3.530735 8.121783 4.475406 46 H 2.763979 4.793451 4.183915 8.566042 5.079270 47 H 2.689683 4.480799 4.392782 9.428156 5.578144 48 H 3.434282 5.703981 5.399762 10.234442 6.521949 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426821 1.400862 0.000000 25 C 2.414528 2.788911 2.410298 1.385655 0.000000 26 C 8.032254 9.073202 9.026369 7.917266 6.706577 27 C 8.697559 9.605105 9.358694 8.136138 7.051324 28 C 10.080353 10.988216 10.717689 9.473450 8.413016 29 C 10.841529 11.849046 11.704908 10.515434 9.373682 30 C 10.323885 11.431274 11.449935 10.355106 9.124458 31 C 8.970087 10.101230 10.181091 9.138482 7.876131 32 H 7.917236 8.365085 8.089089 7.319478 6.812136 33 H 9.096741 10.059812 10.113526 9.206200 8.149333 34 H 5.106748 6.000215 5.844639 4.726411 3.533581 35 H 6.800755 8.070078 8.397957 7.541052 6.166344 36 H 2.928516 4.248983 5.272022 5.286251 4.290064 37 H 1.085087 2.132821 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158354 3.409018 3.873519 39 H 3.873716 3.409324 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394009 2.142933 1.084233 41 H 8.249607 9.042505 8.664809 7.390215 6.406710 42 H 11.918941 12.915468 12.742526 11.532534 10.412692 43 H 11.054219 12.213817 12.315567 11.266708 10.003444 44 H 7.090875 8.248166 8.557976 7.779320 6.543228 45 H 5.418977 6.518626 6.814165 6.092885 4.902396 46 H 6.434517 7.421075 7.300057 6.144444 4.914854 47 H 6.773546 7.929197 8.084595 7.121585 5.810547 48 H 7.826555 8.928639 8.928152 7.816277 6.534874 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395956 2.380279 2.723385 2.395500 1.384939 32 H 5.626324 5.611821 6.434449 7.199666 7.211731 33 H 3.139082 3.651108 4.059728 4.058430 3.593000 34 H 3.193685 3.609096 4.993778 5.875526 5.632160 35 H 2.761127 4.038796 4.995883 5.052050 4.099011 36 H 7.294960 8.307921 9.595262 10.023949 9.208585 37 H 8.336541 9.142955 10.512595 11.160010 10.517948 38 H 10.052536 10.629932 12.015190 12.846583 12.382716 39 H 8.139592 8.173562 9.456777 10.591361 10.572975 40 H 5.885280 6.113555 7.452921 8.462776 8.305576 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411440 3.870182 3.380227 2.164331 1.084429 44 H 2.738362 3.986807 4.924684 4.980567 4.046572 45 H 3.459715 4.486825 5.711446 6.134234 5.429871 46 H 3.321291 3.651945 4.734078 5.439957 5.222887 47 H 4.004646 4.723695 5.636629 5.958196 5.404403 48 H 2.663038 3.187347 3.924798 4.234172 3.847350 31 32 33 34 35 31 C 0.000000 32 H 6.474751 0.000000 33 H 3.096635 4.161173 0.000000 34 H 4.431781 5.006258 4.955043 0.000000 35 H 2.827930 7.117712 4.774114 3.479570 0.000000 36 H 7.848880 8.734539 8.544536 5.221371 5.204330 37 H 9.140949 8.379657 9.278476 5.636668 6.814509 38 H 11.036719 9.124267 10.903857 7.024778 8.939325 39 H 9.433585 7.367217 9.477062 5.013436 8.079077 40 H 7.116481 6.442436 7.555928 2.745147 5.623862 41 H 3.368759 5.269180 4.209885 3.169421 4.519594 42 H 3.389588 7.981389 4.825445 6.929591 6.059130 43 H 2.135596 8.002045 4.102809 6.553201 4.570975 44 H 2.802974 5.152988 2.684247 3.639717 2.561263 45 H 4.102919 4.594120 3.789915 2.552693 3.023434 46 H 4.246933 7.399139 6.235496 2.645295 3.062039 47 H 4.425973 8.583119 6.822662 3.878725 2.513589 48 H 3.064512 7.871970 5.722025 3.742023 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306231 0.000000 38 H 4.708673 2.457352 0.000000 39 H 6.300851 4.958543 4.304358 0.000000 40 H 4.762386 4.299319 4.957738 2.473261 0.000000 41 H 8.205808 8.805916 10.089079 7.325656 5.423834 42 H 11.086978 12.243191 13.918274 11.567059 9.481675 43 H 9.720082 11.164963 13.133962 11.536911 9.226421 44 H 6.026946 7.105332 9.057741 8.292712 6.097780 45 H 4.824253 5.524343 7.339437 6.662754 4.587139 46 H 5.804904 6.869976 8.446134 6.371983 4.036505 47 H 5.371493 6.958559 8.857936 7.541268 5.154899 48 H 6.700660 8.106387 9.918051 8.081854 5.697035 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953017 2.522812 0.000000 44 H 4.472758 5.980393 4.525140 0.000000 45 H 4.562843 7.193157 6.080591 1.772827 0.000000 46 H 3.490850 6.395497 6.058333 4.762408 4.401567 47 H 4.892010 6.872571 5.984578 4.908076 4.821359 48 H 3.550087 5.131424 4.545187 4.413758 4.734833 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305668 0.0724292 0.0656209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9870388682 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= -0.000015 -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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 194. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 3614 3367. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 194. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2207 1156. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 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 -0.000000054 0.000000039 -0.000000038 2 9 0.000000201 0.000000698 0.000000400 3 9 0.000000092 0.000000866 0.000000182 4 8 0.000000015 0.000000118 -0.000000155 5 7 0.000000147 0.000000018 0.000000425 6 7 0.000000286 -0.000000279 0.000000663 7 7 0.000000175 -0.000000067 0.000000770 8 7 -0.000000089 -0.000000115 -0.000000239 9 7 -0.000000466 -0.000001479 -0.000000818 10 6 0.000000300 -0.000000308 0.000000501 11 6 0.000000395 0.000000246 0.000000705 12 6 0.000000275 0.000000058 0.000000295 13 6 0.000000155 0.000000323 0.000000190 14 6 0.000000033 0.000000257 -0.000000041 15 6 -0.000000147 0.000000510 -0.000000249 16 6 -0.000000141 0.000000080 -0.000000200 17 6 -0.000000084 -0.000000202 -0.000000372 18 6 -0.000000193 -0.000000429 -0.000000044 19 6 -0.000000132 -0.000001457 -0.000000488 20 6 -0.000000205 -0.000000543 -0.000000413 21 6 -0.000000242 -0.000000792 -0.000000552 22 6 -0.000000375 -0.000000982 -0.000000479 23 6 -0.000000423 -0.000001009 -0.000000602 24 6 -0.000000355 -0.000000795 -0.000000805 25 6 -0.000000275 -0.000000579 -0.000000442 26 6 0.000000151 0.000000533 0.000000184 27 6 0.000000144 0.000000546 0.000000130 28 6 0.000000114 0.000000825 0.000000186 29 6 0.000000243 0.000001009 0.000000383 30 6 0.000000252 0.000000949 0.000000449 31 6 0.000000114 0.000000780 0.000000250 32 1 0.000000281 -0.000000442 0.000000659 33 1 0.000000379 0.000000323 0.000000809 34 1 -0.000000084 -0.000000052 0.000000024 35 1 0.000000063 0.000000502 0.000000063 36 1 -0.000000124 -0.000000399 -0.000000290 37 1 -0.000000166 -0.000000802 -0.000000321 38 1 -0.000000265 -0.000001233 -0.000000475 39 1 -0.000000297 -0.000000875 -0.000000620 40 1 -0.000000230 -0.000000444 -0.000000453 41 1 0.000000021 0.000000439 0.000000065 42 1 0.000000254 0.000001183 0.000000443 43 1 0.000000287 0.000001109 0.000000542 44 1 0.000000226 0.000000220 0.000000454 45 1 0.000000099 -0.000000046 0.000000341 46 1 -0.000000140 0.000000423 -0.000000383 47 1 -0.000000151 0.000000557 -0.000000404 48 1 -0.000000066 0.000000716 -0.000000230 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001479 RMS 0.000000482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000281 RMS 0.000000050 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= 5.59D-11 DEPred=-7.96D-12 R=-7.03D+00 Trust test=-7.03D+00 RLast= 6.32D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 0 0 0 1 -1 1 -1 1 0 -1 1 ITU= 0 Eigenvalues --- 0.00204 0.00296 0.00325 0.00408 0.00727 Eigenvalues --- 0.00891 0.00959 0.01295 0.01414 0.01645 Eigenvalues --- 0.01804 0.01909 0.02040 0.02074 0.02078 Eigenvalues --- 0.02139 0.02150 0.02170 0.02185 0.02193 Eigenvalues --- 0.02201 0.02210 0.02220 0.02235 0.02240 Eigenvalues --- 0.02252 0.02262 0.02273 0.02295 0.02404 Eigenvalues --- 0.02442 0.02499 0.03196 0.04542 0.04759 Eigenvalues --- 0.04902 0.05006 0.05428 0.05547 0.05599 Eigenvalues --- 0.05714 0.05912 0.06385 0.06729 0.07290 Eigenvalues --- 0.07415 0.08507 0.08632 0.09790 0.12667 Eigenvalues --- 0.14971 0.15353 0.15820 0.15884 0.15956 Eigenvalues --- 0.15977 0.16001 0.16001 0.16009 0.16009 Eigenvalues --- 0.16024 0.16052 0.16141 0.16852 0.18175 Eigenvalues --- 0.19041 0.19421 0.20631 0.21732 0.22113 Eigenvalues --- 0.22258 0.22892 0.23088 0.23459 0.23830 Eigenvalues --- 0.24240 0.24531 0.24780 0.24922 0.25001 Eigenvalues --- 0.25072 0.25305 0.25737 0.26124 0.26646 Eigenvalues --- 0.27451 0.28223 0.29517 0.29875 0.30664 Eigenvalues --- 0.32450 0.33474 0.34457 0.34504 0.34556 Eigenvalues --- 0.34690 0.34695 0.34818 0.34910 0.35342 Eigenvalues --- 0.35419 0.35456 0.35474 0.35494 0.35515 Eigenvalues --- 0.35664 0.35886 0.35983 0.36521 0.36913 Eigenvalues --- 0.39683 0.40797 0.41341 0.42012 0.42431 Eigenvalues --- 0.42941 0.43980 0.45505 0.45730 0.46720 Eigenvalues --- 0.46907 0.46983 0.47408 0.47682 0.47751 Eigenvalues --- 0.48096 0.48480 0.49255 0.51276 0.51966 Eigenvalues --- 0.52668 0.54022 0.54350 0.56564 0.59522 Eigenvalues --- 0.62704 0.68120 1.26556 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-4.40833734D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.03827001D-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 3.27903 0.00000 0.00000 0.00000 0.00000 3.27903 R2 3.23777 -0.00000 0.00000 0.00000 0.00000 3.23777 R3 2.55707 0.00000 0.00000 0.00000 0.00000 2.55707 R4 2.53667 -0.00000 0.00000 -0.00000 -0.00000 2.53667 R5 2.64916 -0.00000 0.00000 -0.00000 -0.00000 2.64916 R6 1.84578 0.00000 0.00000 -0.00000 -0.00000 1.84578 R7 2.54818 0.00000 0.00000 0.00000 0.00000 2.54818 R8 2.54156 -0.00000 0.00000 0.00000 0.00000 2.54156 R9 2.72919 -0.00000 0.00000 -0.00000 -0.00000 2.72919 R10 2.49586 0.00000 0.00000 -0.00000 -0.00000 2.49586 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49618 -0.00000 0.00000 -0.00000 -0.00000 2.49618 R13 2.46433 0.00000 0.00000 -0.00000 -0.00000 2.46433 R14 2.60306 0.00000 0.00000 0.00000 0.00000 2.60306 R15 2.19649 -0.00000 0.00000 -0.00000 -0.00000 2.19649 R16 2.04433 0.00000 0.00000 0.00000 0.00000 2.04433 R17 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R18 2.93360 0.00000 0.00000 -0.00000 -0.00000 2.93360 R19 2.06229 -0.00000 0.00000 0.00000 0.00000 2.06229 R20 2.06255 0.00000 0.00000 0.00000 0.00000 2.06255 R21 2.95554 0.00000 0.00000 0.00000 0.00000 2.95554 R22 2.87914 0.00000 0.00000 0.00000 0.00000 2.87914 R23 2.89676 -0.00000 0.00000 -0.00000 -0.00000 2.89676 R24 2.84058 0.00000 0.00000 -0.00000 -0.00000 2.84058 R25 2.06661 0.00000 0.00000 -0.00000 -0.00000 2.06661 R26 2.06442 0.00000 0.00000 0.00000 0.00000 2.06442 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59095 -0.00000 0.00000 -0.00000 -0.00000 2.59094 R30 2.04201 -0.00000 0.00000 0.00000 0.00000 2.04201 R31 2.77577 -0.00000 0.00000 -0.00000 -0.00000 2.77577 R32 2.70034 0.00000 0.00000 0.00000 0.00000 2.70034 R33 2.64985 -0.00000 0.00000 -0.00000 -0.00000 2.64985 R34 2.64868 -0.00000 0.00000 0.00000 0.00000 2.64868 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05052 -0.00000 0.00000 0.00000 0.00000 2.05052 R37 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64725 0.00000 0.00000 0.00000 0.00000 2.64725 R40 2.61851 -0.00000 0.00000 -0.00000 -0.00000 2.61851 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 2.63625 0.00000 0.00000 0.00000 0.00000 2.63625 R44 2.63798 0.00000 0.00000 0.00000 0.00000 2.63798 R45 2.61936 0.00000 0.00000 0.00000 0.00000 2.61936 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61876 -0.00000 0.00000 -0.00000 -0.00000 2.61876 R48 2.62818 -0.00000 0.00000 -0.00000 -0.00000 2.62818 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61715 -0.00000 0.00000 -0.00000 -0.00000 2.61715 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56465 0.00000 0.00000 -0.00000 -0.00000 1.56465 A2 1.85758 -0.00000 0.00000 0.00000 0.00000 1.85758 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.11036 0.00000 0.00000 0.00000 0.00000 2.11036 A5 2.25826 -0.00000 0.00000 -0.00000 -0.00000 2.25826 A6 1.78747 -0.00000 0.00000 -0.00000 -0.00000 1.78747 A7 1.78454 0.00000 0.00000 0.00000 0.00000 1.78454 A8 1.96018 0.00000 0.00000 -0.00000 -0.00000 1.96018 A9 2.01053 0.00000 0.00000 0.00000 0.00000 2.01053 A10 2.12142 -0.00000 0.00000 -0.00000 -0.00000 2.12142 A11 2.15121 -0.00000 0.00000 -0.00000 -0.00000 2.15121 A12 1.92827 -0.00000 0.00000 0.00000 0.00000 1.92827 A13 2.14580 -0.00000 0.00000 -0.00000 -0.00000 2.14580 A14 2.20906 0.00000 0.00000 0.00000 0.00000 2.20906 A15 1.96613 0.00000 0.00000 0.00000 0.00000 1.96613 A16 1.90001 -0.00000 0.00000 -0.00000 -0.00000 1.90001 A17 1.85811 -0.00000 0.00000 0.00000 0.00000 1.85811 A18 1.92877 -0.00000 0.00000 -0.00000 -0.00000 1.92877 A19 1.91261 -0.00000 0.00000 0.00000 0.00000 1.91261 A20 1.89580 0.00000 0.00000 -0.00000 -0.00000 1.89580 A21 1.91772 0.00000 0.00000 0.00000 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0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D104 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D105 -0.01260 -0.00000 0.00000 0.00000 0.00000 -0.01260 D106 3.12607 -0.00000 0.00000 -0.00000 -0.00000 3.12606 D107 -3.13848 -0.00000 0.00000 0.00000 0.00000 -3.13848 D108 0.00019 -0.00000 0.00000 0.00000 0.00000 0.00019 D109 3.14106 -0.00000 0.00000 -0.00000 -0.00000 3.14106 D110 -0.00037 -0.00000 0.00000 -0.00000 -0.00000 -0.00037 D111 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D112 -3.14090 0.00000 0.00000 0.00000 0.00000 -3.14090 D113 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14117 D114 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D115 0.00026 -0.00000 0.00000 0.00000 0.00000 0.00026 D116 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D117 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D120 0.00106 0.00000 0.00000 -0.00000 -0.00000 0.00106 D121 3.13842 -0.00000 0.00000 -0.00000 -0.00000 3.13842 D122 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D123 -0.00389 0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14058 0.00000 0.00000 0.00000 0.00000 3.14058 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=-1.640437D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963925 7.975241 6.692538 2 9 0 -2.001262 10.812188 2.800645 3 9 0 2.380801 9.369825 -0.041604 4 8 0 1.081698 8.427954 4.472778 5 7 0 1.113053 11.199955 5.092890 6 7 0 2.115477 10.928003 5.952816 7 7 0 2.702466 12.609317 4.559580 8 7 0 -0.488440 7.381179 6.490044 9 7 0 3.763513 4.213852 11.973991 10 6 0 3.041944 11.797886 5.593168 11 6 0 1.480403 12.199233 4.271093 12 6 0 -0.110831 10.433493 5.113690 13 6 0 -0.055744 9.193706 4.181044 14 6 0 -1.351867 8.340586 4.376918 15 6 0 -1.362340 7.116068 3.454837 16 6 0 -1.474212 7.892834 5.806627 17 6 0 -2.183557 7.277746 8.049045 18 6 0 -0.863938 7.032997 7.768803 19 6 0 2.979734 4.694521 11.262892 20 6 0 0.123598 6.439553 8.679948 21 6 0 -0.114755 6.363690 10.059699 22 6 0 0.815710 5.790198 10.909675 23 6 0 2.015249 5.284736 10.389202 24 6 0 2.268855 5.362385 9.013676 25 6 0 1.328744 5.935219 8.172195 26 6 0 0.065418 9.648016 2.731834 27 6 0 1.181934 9.294134 1.974007 28 6 0 1.294474 9.726231 0.661792 29 6 0 0.328225 10.510808 0.052519 30 6 0 -0.790358 10.871021 0.796340 31 6 0 -0.900854 10.438654 2.107410 32 1 0 3.995471 11.851815 6.101296 33 1 0 0.834156 12.593253 3.499044 34 1 0 0.907120 7.988416 5.327387 35 1 0 -2.211774 8.973373 4.140048 36 1 0 -2.733598 7.070155 8.955702 37 1 0 -1.028441 6.771529 10.479529 38 1 0 0.624312 5.738342 11.976031 39 1 0 3.197519 4.971540 8.611790 40 1 0 1.519872 5.989419 7.106318 41 1 0 1.956961 8.682337 2.418514 42 1 0 0.450743 10.829936 -0.976320 43 1 0 -1.578962 11.482782 0.372263 44 1 0 -0.940229 11.085486 4.834448 45 1 0 -0.254945 10.108832 6.145725 46 1 0 -0.479310 6.499199 3.636942 47 1 0 -2.254889 6.511458 3.634820 48 1 0 -1.362578 7.423906 2.406342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911397 0.000000 3 F 8.709743 5.418604 0.000000 4 O 4.636739 4.240901 4.791078 0.000000 5 N 5.438695 3.886348 5.596391 2.840689 0.000000 6 N 5.921683 5.186245 6.199305 3.083742 1.348438 7 N 7.624445 5.333721 5.636371 4.485335 2.190196 8 N 2.553808 5.260429 7.406058 2.762324 4.370339 9 N 9.343458 12.685462 13.148022 9.012158 10.157761 10 C 7.203589 5.848393 6.171162 4.056388 2.080486 11 C 6.592234 4.025928 5.235992 3.797656 1.344937 12 C 4.083615 3.011198 5.823803 2.419728 1.444226 13 C 4.031101 2.882711 4.878374 1.401877 2.494511 14 C 2.845049 3.002527 5.874988 2.437019 3.842451 15 C 3.712945 3.807557 5.596037 2.954754 5.048655 16 C 1.735187 4.223308 7.158522 2.932266 4.259155 17 C 1.713355 6.330182 9.522014 4.977404 5.915252 18 C 2.540889 6.344949 8.774483 4.073719 5.332217 19 C 8.184030 11.569174 12.247809 7.977889 9.158279 20 C 3.980067 7.628969 9.473485 4.750997 6.042137 21 C 4.696024 8.720201 10.830557 6.075062 7.040324 22 C 6.069950 9.945454 11.627284 6.961476 7.949142 23 C 6.759905 10.211331 11.208180 6.764274 7.990913 24 C 6.292590 9.302473 9.903040 5.605962 7.126406 25 C 4.977758 7.982938 8.964923 4.467711 6.102956 26 C 5.259493 2.373014 3.623582 2.356324 3.013410 27 C 6.418112 3.622230 2.346423 2.646539 3.655726 28 C 7.587478 4.076257 1.342347 4.031676 4.673266 29 C 7.833084 3.615181 2.350270 4.944157 5.147448 30 C 6.919182 2.342432 3.607214 4.794723 4.710787 31 C 5.598934 1.353145 4.065700 3.683530 3.680827 32 H 7.988153 6.923577 6.819285 4.781733 3.122521 33 H 6.778633 3.420460 5.031778 4.284758 2.135278 34 H 4.104729 4.776693 5.736383 0.976743 3.226666 35 H 2.842042 2.284635 6.223756 3.354869 4.113399 36 H 2.448294 7.240431 10.601749 6.041251 6.839099 37 H 4.419991 8.731469 11.360823 6.578563 7.294711 38 H 6.767160 10.808573 12.676611 7.983860 8.800324 39 H 7.118226 9.742171 9.741312 5.792660 7.451228 40 H 4.921294 7.361813 7.953687 3.615796 5.600810 41 H 6.556095 4.511077 2.589298 2.247397 3.768669 42 H 8.866827 4.503122 2.594367 5.988346 6.116444 43 H 7.359813 2.554423 4.507282 5.764140 5.441623 44 H 4.149876 2.310159 6.143990 3.358791 2.072646 45 H 3.491388 3.838475 6.765820 2.722263 2.042162 46 H 4.205791 4.649473 5.472881 2.618293 5.172282 47 H 3.463384 4.388217 6.570843 3.938012 5.954074 48 H 4.608661 3.470425 4.877697 3.354513 5.254031 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432715 6.421994 0.000000 9 N 9.167901 11.250917 7.627892 0.000000 10 C 1.320751 1.357191 5.724971 9.937461 0.000000 11 C 2.201712 1.320921 5.658067 11.327556 2.085035 12 C 2.430046 3.599429 3.369504 10.037839 3.468639 13 C 3.295628 4.406519 2.967147 10.005783 4.286201 14 C 4.604417 5.890081 2.476140 10.045524 5.721692 15 C 5.732885 6.922347 3.169617 10.357279 6.774186 16 C 4.703136 6.422225 1.304069 8.888479 5.974166 17 C 6.016664 8.029647 2.305341 7.756306 7.332725 18 C 5.229321 7.356201 1.377481 6.858898 6.534024 19 C 8.234085 10.375705 6.482780 1.162331 9.088863 20 C 5.617029 7.854551 2.461083 5.390125 6.837886 21 C 6.532487 8.786120 3.730598 4.829832 7.710067 22 C 7.256506 9.507046 4.874952 3.508159 8.325484 23 C 7.178999 9.386493 5.085958 2.591289 8.153353 24 C 6.353621 8.517336 4.248167 3.509501 7.328930 25 C 5.520189 7.712437 2.867506 4.831652 6.630030 26 C 4.026889 4.366232 4.423738 11.341231 4.654984 27 C 4.401358 4.470755 5.181133 11.509713 4.777734 28 C 5.487553 5.048503 6.530435 12.823741 5.627066 29 C 6.179145 5.509480 7.204391 13.913100 6.302351 30 C 5.919153 5.420653 6.684940 13.783887 6.209281 31 C 4.911707 4.869172 5.359638 12.563992 5.435409 32 H 2.099964 2.150013 6.343750 9.637470 1.081812 33 H 3.230455 2.148390 6.153134 12.272743 3.145201 34 H 3.239207 5.016524 1.915228 8.159881 4.374948 35 H 5.082501 6.127467 3.320759 10.942018 6.139298 36 H 6.885771 8.919585 3.349169 7.712392 8.186266 37 H 6.903016 9.112915 4.071764 5.633645 8.106097 38 H 8.089207 10.321471 5.833796 3.489794 9.127100 39 H 6.612141 8.660318 4.888196 3.492683 7.465606 40 H 5.106361 7.190789 2.519942 5.646309 6.192303 41 H 4.190398 4.534436 4.924465 10.702249 4.578456 42 H 7.126983 6.235595 8.277837 14.915011 7.128072 43 H 6.715596 6.093713 7.445779 14.696240 6.979248 44 H 3.257743 3.958136 4.082524 10.968939 4.115929 45 H 2.515384 4.185040 2.759196 9.212355 3.745357 46 H 5.631208 6.950432 2.986330 9.629680 6.655984 47 H 6.631672 7.912928 3.468294 10.537643 7.735495 48 H 6.078902 6.931776 4.176430 11.319062 6.977634 11 12 13 14 15 11 C 0.000000 12 C 2.521871 0.000000 13 C 3.376544 1.552397 0.000000 14 C 4.787704 2.542295 1.564006 0.000000 15 C 5.880988 3.914509 2.559521 1.532902 0.000000 16 C 5.443591 2.965454 2.519293 1.503169 2.479274 17 C 7.205453 4.782388 4.812475 3.912269 4.669827 18 C 6.664826 4.379517 4.265425 3.667798 4.343456 19 C 10.365999 8.961031 8.922408 8.914774 9.256523 20 C 7.379216 5.359544 5.278035 4.930211 5.474255 21 C 8.372936 6.405179 6.524650 6.142684 6.763634 22 C 9.251395 7.484123 7.590637 7.340284 7.878860 23 C 9.248112 7.672088 7.623010 7.538119 7.927629 24 C 8.358004 6.825609 6.590684 6.593848 6.867436 25 C 7.381020 5.626837 5.335150 5.232169 5.557860 26 C 3.298515 2.514215 1.523577 2.534635 2.995328 27 C 3.715547 3.581479 2.532380 3.619860 3.661988 28 C 4.379197 4.721706 3.806811 4.767106 4.655396 29 C 4.687714 5.080768 4.350507 5.121816 5.094903 30 C 4.358258 4.392346 3.848281 4.420287 4.636210 31 C 3.667635 3.108357 2.562043 3.123455 3.614983 32 H 3.129842 4.455190 5.212030 6.625423 7.624774 33 H 1.081178 2.857384 3.579660 4.861536 5.901365 34 H 4.378971 2.657121 1.921961 2.475972 3.068858 35 H 4.904642 2.737497 2.167647 1.093602 2.154212 36 H 8.124703 5.740383 5.871773 4.948579 5.669389 37 H 8.619683 6.560808 6.817916 6.309389 7.041058 38 H 10.091683 8.347251 8.553586 8.271848 8.857520 39 H 8.604050 7.281127 6.931227 7.069761 7.210096 40 H 6.826554 5.136103 4.615977 4.607005 4.786418 41 H 4.003462 3.821817 2.723782 3.860114 3.813781 42 H 5.520010 6.128683 5.434352 6.172797 6.059310 43 H 5.007384 5.073219 4.697539 5.095315 5.349521 44 H 2.723464 1.091316 2.188169 2.813051 4.223480 45 H 3.300826 1.091453 2.176489 2.731045 4.174187 46 H 6.060776 4.218439 2.781334 2.167862 1.092443 47 H 6.834327 4.708121 3.511275 2.170683 1.092973 48 H 5.862046 4.237243 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735481 6.607680 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719643 3.026247 2.501490 3.716135 1.402242 22 C 5.975443 4.403589 3.772379 2.451178 2.423296 23 C 6.322856 5.203690 4.267625 1.428958 2.798838 24 C 5.540658 4.941972 3.762319 2.451604 2.423591 25 C 4.157491 3.762153 2.485095 3.717191 1.401621 26 C 3.860761 6.240897 5.750920 10.286365 6.758526 27 C 4.869058 7.231765 6.548129 10.520072 7.364669 28 C 6.123422 8.524276 7.900751 11.855021 8.744371 29 C 6.573608 8.983661 8.547366 12.904734 9.541987 30 C 5.868580 8.213060 7.959340 12.724443 9.089802 31 C 4.527046 6.851255 6.606908 11.483766 7.761479 32 H 6.758534 7.930713 7.043823 8.882604 7.136765 33 H 5.722537 7.619955 7.213239 11.281436 8.075561 34 H 2.430956 4.179086 3.163856 7.097584 3.775255 35 H 2.118737 4.261009 4.330079 9.797715 5.699552 36 H 3.489918 1.080586 2.214890 6.603705 2.938923 37 H 4.826184 2.738211 2.728271 4.581822 2.162382 38 H 6.863467 5.067061 4.646696 2.673227 3.406842 39 H 6.182877 5.881432 4.632026 2.674418 3.407154 40 H 3.778455 4.032853 2.685236 4.591848 2.151397 41 H 4.886263 7.128789 6.269241 9.755601 6.899047 42 H 7.638088 10.050612 9.624049 13.922551 10.612539 43 H 6.513909 8.773873 8.661446 13.618663 9.866635 44 H 3.379836 5.135989 5.003891 9.876003 6.124075 45 H 2.551910 3.918829 3.530725 8.121780 4.475398 46 H 2.763979 4.793458 4.183916 8.566035 5.079268 47 H 2.689684 4.480810 4.392785 9.428150 5.578143 48 H 3.434282 5.703987 5.399763 10.234437 6.521948 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788973 2.426822 1.400863 0.000000 25 C 2.414528 2.788912 2.410298 1.385655 0.000000 26 C 8.032239 9.073190 9.026369 7.917279 6.706592 27 C 8.697547 9.605095 9.358696 8.136153 7.051340 28 C 10.080341 10.988206 10.717691 9.473465 8.413032 29 C 10.841516 11.849035 11.704909 10.515448 9.373697 30 C 10.323870 11.431262 11.449935 10.355118 9.124471 31 C 8.970072 10.101217 10.181090 9.138494 7.876144 32 H 7.917224 8.365081 8.089125 7.319553 6.812207 33 H 9.096708 10.059788 10.113539 9.206247 8.149378 34 H 5.106735 6.000205 5.844639 4.726425 3.533598 35 H 6.800750 8.070074 8.397957 7.541055 6.166348 36 H 2.928522 4.248986 5.272019 5.286244 4.290056 37 H 1.085087 2.132822 3.388622 3.873832 3.402870 38 H 2.146999 1.084637 2.158354 3.409019 3.873519 39 H 3.873717 3.409325 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394010 2.142933 1.084233 41 H 8.249596 9.042495 8.664811 7.390231 6.406727 42 H 11.918929 12.915457 12.742528 11.532548 10.412707 43 H 11.054204 12.213804 12.315567 11.266720 10.003457 44 H 7.090841 8.248137 8.557969 7.779335 6.543244 45 H 5.418943 6.518598 6.814160 6.092903 4.902417 46 H 6.434522 7.421078 7.300052 6.144431 4.914840 47 H 6.773557 7.929205 8.084590 7.121567 5.810529 48 H 7.826557 8.928640 8.928147 7.816268 6.534865 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395957 2.380279 2.723385 2.395500 1.384939 32 H 5.626306 5.611795 6.434415 7.199632 7.211704 33 H 3.139106 3.651147 4.059768 4.058458 3.593012 34 H 3.193686 3.609097 4.993778 5.875526 5.632160 35 H 2.761126 4.038796 4.995882 5.052049 4.099009 36 H 7.294956 8.307920 9.595262 10.023947 9.208580 37 H 8.336515 9.142931 10.512571 11.159986 10.517921 38 H 10.052516 10.629914 12.015173 12.846565 12.382696 39 H 8.139617 8.173589 9.456803 10.591386 10.572999 40 H 5.885310 6.113588 7.452951 8.462804 8.305602 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411440 3.870182 3.380227 2.164331 1.084430 44 H 2.738363 3.986809 4.924687 4.980570 4.046576 45 H 3.459716 4.486823 5.711445 6.134234 5.429873 46 H 3.321294 3.651950 4.734085 5.439963 5.222892 47 H 4.004648 4.723699 5.636634 5.958201 5.404406 48 H 2.663041 3.187351 3.924804 4.234178 3.847356 31 32 33 34 35 31 C 0.000000 32 H 6.474731 0.000000 33 H 3.096643 4.161173 0.000000 34 H 4.431781 5.006266 4.955066 0.000000 35 H 2.827928 7.117711 4.774108 3.479571 0.000000 36 H 7.848875 8.734545 8.544507 5.221370 5.204331 37 H 9.140922 8.379613 9.278410 5.636646 6.814499 38 H 11.036699 9.124241 10.903813 7.024762 8.939319 39 H 9.433608 7.367326 9.477139 5.013459 8.079083 40 H 7.116508 6.442542 7.556008 2.745187 5.623870 41 H 3.368759 5.269155 4.209929 3.169421 4.519594 42 H 3.389588 7.981352 4.825472 6.929591 6.059129 43 H 2.135596 8.002019 4.102809 6.553201 4.570973 44 H 2.802977 5.152989 2.684233 3.639716 2.561258 45 H 4.102922 4.594126 3.789909 2.552691 3.023440 46 H 4.246937 7.399135 6.235519 2.645290 3.062039 47 H 4.425976 8.583118 6.822673 3.878723 2.513590 48 H 3.064516 7.871960 5.722044 3.742019 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306249 0.000000 38 H 4.708680 2.457353 0.000000 39 H 6.300842 4.958543 4.304358 0.000000 40 H 4.762375 4.299319 4.957738 2.473262 0.000000 41 H 8.205808 8.805894 10.089062 7.325685 5.423869 42 H 11.086976 12.243166 13.918256 11.567084 9.481702 43 H 9.720076 11.164936 13.133942 11.536934 9.226446 44 H 6.026922 7.105275 9.057700 8.292744 6.097818 45 H 4.824236 5.524286 7.339396 6.662789 4.587186 46 H 5.804913 6.869986 8.446140 6.371964 4.036480 47 H 5.371507 6.958581 8.857951 7.541242 5.154866 48 H 6.700668 8.106392 9.918054 8.081842 5.697021 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953017 2.522813 0.000000 44 H 4.472759 5.980396 4.525143 0.000000 45 H 4.562840 7.193157 6.080594 1.772827 0.000000 46 H 3.490855 6.395503 6.058338 4.762404 4.401565 47 H 4.892013 6.872577 5.984581 4.908072 4.821360 48 H 3.550090 5.131430 4.545192 4.413757 4.734835 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305669 0.0724290 0.0656209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9868895182 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1101. Iteration 1 A*A^-1 deviation from orthogonality is 2.90D-15 for 1363 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 22. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3638 725. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 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 -0.000000036 0.000000050 -0.000000164 2 9 0.000000245 0.000000682 0.000000399 3 9 0.000000133 0.000000840 0.000000152 4 8 0.000000033 0.000000177 -0.000000067 5 7 0.000000322 -0.000000045 0.000000595 6 7 0.000000068 -0.000000127 0.000000351 7 7 0.000000550 -0.000000000 0.000000790 8 7 -0.000000153 -0.000000097 -0.000000243 9 7 -0.000000448 -0.000001494 -0.000000805 10 6 0.000000272 -0.000000280 0.000000683 11 6 0.000000203 -0.000000016 0.000000720 12 6 0.000000148 0.000000144 0.000000358 13 6 -0.000000008 0.000000321 0.000000016 14 6 -0.000000004 0.000000311 -0.000000088 15 6 -0.000000072 0.000000549 -0.000000269 16 6 -0.000000013 0.000000084 0.000000005 17 6 -0.000000168 -0.000000290 -0.000000170 18 6 -0.000000065 -0.000000259 -0.000000482 19 6 -0.000000428 -0.000001260 -0.000000721 20 6 -0.000000176 -0.000000617 -0.000000401 21 6 -0.000000193 -0.000000834 -0.000000342 22 6 -0.000000215 -0.000001114 -0.000000545 23 6 -0.000000296 -0.000001070 -0.000000630 24 6 -0.000000277 -0.000000827 -0.000000414 25 6 -0.000000279 -0.000000570 -0.000000481 26 6 0.000000112 0.000000509 0.000000215 27 6 0.000000046 0.000000591 0.000000185 28 6 0.000000136 0.000000792 0.000000279 29 6 0.000000236 0.000001007 0.000000341 30 6 0.000000207 0.000000978 0.000000444 31 6 0.000000204 0.000000697 0.000000413 32 1 0.000000291 -0.000000419 0.000000642 33 1 0.000000349 0.000000338 0.000000708 34 1 -0.000000052 -0.000000105 0.000000013 35 1 0.000000040 0.000000454 0.000000066 36 1 -0.000000193 -0.000000389 -0.000000284 37 1 -0.000000219 -0.000000838 -0.000000337 38 1 -0.000000298 -0.000001254 -0.000000540 39 1 -0.000000345 -0.000000801 -0.000000642 40 1 -0.000000217 -0.000000385 -0.000000470 41 1 0.000000035 0.000000425 0.000000024 42 1 0.000000241 0.000001192 0.000000418 43 1 0.000000293 0.000001116 0.000000522 44 1 0.000000225 0.000000240 0.000000488 45 1 0.000000180 -0.000000100 0.000000251 46 1 -0.000000175 0.000000412 -0.000000386 47 1 -0.000000168 0.000000558 -0.000000392 48 1 -0.000000071 0.000000723 -0.000000205 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001494 RMS 0.000000480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000178 RMS 0.000000046 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= -4.55D-12 DEPred=-1.64D-11 R= 2.77D-01 Trust test= 2.77D-01 RLast= 9.22D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 0 0 0 1 -1 1 -1 1 0 -1 ITU= 1 0 Eigenvalues --- 0.00201 0.00316 0.00333 0.00413 0.00711 Eigenvalues --- 0.00890 0.00952 0.01286 0.01426 0.01646 Eigenvalues --- 0.01805 0.01908 0.02039 0.02074 0.02078 Eigenvalues --- 0.02139 0.02149 0.02168 0.02185 0.02193 Eigenvalues --- 0.02201 0.02211 0.02219 0.02235 0.02240 Eigenvalues --- 0.02252 0.02262 0.02273 0.02293 0.02399 Eigenvalues --- 0.02443 0.02499 0.03190 0.04537 0.04761 Eigenvalues --- 0.04876 0.05012 0.05420 0.05539 0.05596 Eigenvalues --- 0.05731 0.05885 0.06357 0.06732 0.07303 Eigenvalues --- 0.07395 0.08511 0.08623 0.09787 0.12680 Eigenvalues --- 0.14991 0.15357 0.15751 0.15886 0.15955 Eigenvalues --- 0.15979 0.16001 0.16001 0.16008 0.16009 Eigenvalues --- 0.16024 0.16052 0.16143 0.16862 0.18051 Eigenvalues --- 0.19051 0.19411 0.20678 0.21639 0.22099 Eigenvalues --- 0.22207 0.22875 0.23095 0.23460 0.23834 Eigenvalues --- 0.24252 0.24513 0.24781 0.24919 0.25002 Eigenvalues --- 0.25072 0.25315 0.25738 0.26124 0.26662 Eigenvalues --- 0.27473 0.28246 0.29518 0.29893 0.30680 Eigenvalues --- 0.32430 0.33465 0.34458 0.34500 0.34557 Eigenvalues --- 0.34691 0.34694 0.34824 0.34918 0.35342 Eigenvalues --- 0.35419 0.35456 0.35475 0.35494 0.35515 Eigenvalues --- 0.35665 0.35886 0.35982 0.36519 0.36851 Eigenvalues --- 0.39668 0.40755 0.41339 0.41994 0.42430 Eigenvalues --- 0.42958 0.43910 0.45504 0.45759 0.46745 Eigenvalues --- 0.46897 0.46980 0.47301 0.47681 0.47749 Eigenvalues --- 0.48094 0.48488 0.49334 0.51142 0.51952 Eigenvalues --- 0.52691 0.54015 0.54334 0.56561 0.59535 Eigenvalues --- 0.62716 0.68076 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=-4.35146783D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00673937D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002829 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 -0.00000 0.00000 -0.00000 -0.00000 3.27903 R2 3.23777 0.00000 0.00000 0.00000 0.00000 3.23777 R3 2.55707 -0.00000 0.00000 -0.00000 -0.00000 2.55707 R4 2.53667 0.00000 0.00000 0.00000 0.00000 2.53667 R5 2.64916 0.00000 0.00000 0.00000 0.00000 2.64916 R6 1.84578 0.00000 0.00000 -0.00000 -0.00000 1.84578 R7 2.54818 -0.00000 0.00000 -0.00000 -0.00000 2.54818 R8 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R9 2.72919 0.00000 0.00000 0.00000 0.00000 2.72919 R10 2.49586 -0.00000 0.00000 0.00000 0.00000 2.49586 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49618 0.00000 0.00000 0.00000 0.00000 2.49618 R13 2.46433 -0.00000 0.00000 0.00000 0.00000 2.46433 R14 2.60306 -0.00000 0.00000 -0.00000 -0.00000 2.60306 R15 2.19649 -0.00000 0.00000 0.00000 0.00000 2.19649 R16 2.04433 0.00000 0.00000 0.00000 0.00000 2.04433 R17 2.04313 0.00000 0.00000 -0.00000 -0.00000 2.04313 R18 2.93360 -0.00000 0.00000 0.00000 0.00000 2.93360 R19 2.06229 0.00000 0.00000 -0.00000 -0.00000 2.06229 R20 2.06255 -0.00000 0.00000 -0.00000 -0.00000 2.06255 R21 2.95554 -0.00000 0.00000 -0.00000 -0.00000 2.95554 R22 2.87914 -0.00000 0.00000 -0.00000 -0.00000 2.87914 R23 2.89676 -0.00000 0.00000 0.00000 0.00000 2.89676 R24 2.84058 -0.00000 0.00000 0.00000 0.00000 2.84058 R25 2.06661 0.00000 0.00000 0.00000 0.00000 2.06661 R26 2.06442 -0.00000 0.00000 -0.00000 -0.00000 2.06442 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06500 -0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59094 0.00000 0.00000 0.00000 0.00000 2.59095 R30 2.04201 0.00000 0.00000 -0.00000 -0.00000 2.04201 R31 2.77577 0.00000 0.00000 0.00000 0.00000 2.77577 R32 2.70034 -0.00000 0.00000 -0.00000 -0.00000 2.70034 R33 2.64985 0.00000 0.00000 0.00000 0.00000 2.64985 R34 2.64868 -0.00000 0.00000 -0.00000 -0.00000 2.64868 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05052 0.00000 0.00000 -0.00000 -0.00000 2.05052 R37 2.64918 -0.00000 0.00000 0.00000 0.00000 2.64918 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64725 -0.00000 0.00000 -0.00000 -0.00000 2.64725 R40 2.61851 0.00000 0.00000 0.00000 0.00000 2.61851 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 2.63625 -0.00000 0.00000 -0.00000 -0.00000 2.63625 R44 2.63798 -0.00000 0.00000 -0.00000 -0.00000 2.63798 R45 2.61936 -0.00000 0.00000 -0.00000 -0.00000 2.61936 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61876 0.00000 0.00000 0.00000 0.00000 2.61876 R48 2.62818 0.00000 0.00000 0.00000 0.00000 2.62818 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61715 0.00000 0.00000 0.00000 0.00000 2.61715 R51 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56465 -0.00000 0.00000 0.00000 0.00000 1.56465 A2 1.85758 0.00000 0.00000 -0.00000 -0.00000 1.85758 A3 1.91396 -0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.11036 -0.00000 0.00000 -0.00000 -0.00000 2.11036 A5 2.25826 0.00000 0.00000 0.00000 0.00000 2.25826 A6 1.78747 0.00000 0.00000 0.00000 0.00000 1.78747 A7 1.78454 -0.00000 0.00000 0.00000 0.00000 1.78454 A8 1.96018 -0.00000 0.00000 0.00000 0.00000 1.96018 A9 2.01053 -0.00000 0.00000 -0.00000 -0.00000 2.01053 A10 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A11 2.15121 -0.00000 0.00000 0.00000 0.00000 2.15121 A12 1.92827 -0.00000 0.00000 -0.00000 -0.00000 1.92827 A13 2.14580 0.00000 0.00000 0.00000 0.00000 2.14580 A14 2.20906 -0.00000 0.00000 0.00000 0.00000 2.20906 A15 1.96613 -0.00000 0.00000 -0.00000 -0.00000 1.96613 A16 1.90001 0.00000 0.00000 0.00000 0.00000 1.90001 A17 1.85811 -0.00000 0.00000 -0.00000 -0.00000 1.85811 A18 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A19 1.91261 0.00000 0.00000 -0.00000 -0.00000 1.91261 A20 1.89580 -0.00000 0.00000 0.00000 0.00000 1.89580 A21 1.91772 -0.00000 0.00000 -0.00000 -0.00000 1.91772 A22 1.92664 -0.00000 0.00000 0.00000 0.00000 1.92664 A23 1.87161 0.00000 0.00000 -0.00000 -0.00000 1.87161 A24 1.90814 0.00000 0.00000 0.00000 0.00000 1.90814 A25 1.91361 -0.00000 0.00000 0.00000 0.00000 1.91361 A26 1.92589 -0.00000 0.00000 -0.00000 -0.00000 1.92589 A27 1.94557 -0.00000 0.00000 0.00000 0.00000 1.94557 A28 1.92735 0.00000 0.00000 0.00000 0.00000 1.92735 A29 1.88481 0.00000 0.00000 0.00000 0.00000 1.88481 A30 1.91094 -0.00000 0.00000 -0.00000 -0.00000 1.91094 A31 1.90346 0.00000 0.00000 -0.00000 -0.00000 1.90346 A32 1.89059 0.00000 0.00000 -0.00000 -0.00000 1.89059 A33 1.92333 0.00000 0.00000 0.00000 0.00000 1.92333 A34 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A35 1.93064 -0.00000 0.00000 0.00000 0.00000 1.93064 A36 1.89681 -0.00000 0.00000 -0.00000 -0.00000 1.89681 A37 1.89567 0.00000 0.00000 0.00000 0.00000 1.89567 A38 1.88984 0.00000 0.00000 -0.00000 -0.00000 1.88984 A39 1.98237 0.00000 0.00000 0.00000 0.00000 1.98237 A40 2.14282 0.00000 0.00000 -0.00000 -0.00000 2.14282 A41 2.15772 -0.00000 0.00000 0.00000 0.00000 2.15772 A42 1.92753 -0.00000 0.00000 -0.00000 -0.00000 1.92753 A43 2.10675 -0.00000 0.00000 -0.00000 -0.00000 2.10674 A44 2.24865 0.00000 0.00000 0.00000 0.00000 2.24865 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08828 -0.00000 0.00000 0.00000 0.00000 2.08828 A47 2.20485 -0.00000 0.00000 -0.00000 -0.00000 2.20485 A48 2.11523 0.00000 0.00000 0.00000 0.00000 2.11523 A49 2.09293 -0.00000 0.00000 0.00000 0.00000 2.09293 A50 2.07503 -0.00000 0.00000 -0.00000 -0.00000 2.07503 A51 2.10856 -0.00000 0.00000 0.00000 0.00000 2.10856 A52 2.09844 0.00000 0.00000 0.00000 0.00000 2.09844 A53 2.07604 0.00000 0.00000 -0.00000 -0.00000 2.07604 A54 2.09029 0.00000 0.00000 0.00000 0.00000 2.09029 A55 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A56 2.09297 -0.00000 0.00000 -0.00000 -0.00000 2.09297 A57 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09377 A58 2.09562 0.00000 0.00000 0.00000 0.00000 2.09562 A59 2.09378 0.00000 0.00000 -0.00000 -0.00000 2.09378 A60 2.09023 0.00000 0.00000 0.00000 0.00000 2.09023 A61 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A62 2.09994 -0.00000 0.00000 -0.00000 -0.00000 2.09994 A63 2.10844 -0.00000 0.00000 0.00000 0.00000 2.10844 A64 2.08255 0.00000 0.00000 0.00000 0.00000 2.08255 A65 2.09216 0.00000 0.00000 -0.00000 -0.00000 2.09216 A66 2.09985 0.00000 0.00000 0.00000 0.00000 2.09985 A67 2.14042 -0.00000 0.00000 -0.00000 -0.00000 2.14042 A68 2.04281 0.00000 0.00000 0.00000 0.00000 2.04281 A69 2.09460 0.00000 0.00000 0.00000 0.00000 2.09460 A70 2.08652 0.00000 0.00000 0.00000 0.00000 2.08652 A71 2.10207 -0.00000 0.00000 -0.00000 -0.00000 2.10207 A72 2.07032 0.00000 0.00000 -0.00000 -0.00000 2.07032 A73 2.07626 -0.00000 0.00000 0.00000 0.00000 2.07626 A74 2.13661 -0.00000 0.00000 -0.00000 -0.00000 2.13661 A75 2.06268 -0.00000 0.00000 0.00000 0.00000 2.06268 A76 2.10028 0.00000 0.00000 0.00000 0.00000 2.10028 A77 2.12022 0.00000 0.00000 -0.00000 -0.00000 2.12022 A78 2.08244 -0.00000 0.00000 -0.00000 -0.00000 2.08244 A79 2.11981 -0.00000 0.00000 -0.00000 -0.00000 2.11981 A80 2.08094 0.00000 0.00000 0.00000 0.00000 2.08094 A81 2.08299 -0.00000 0.00000 -0.00000 -0.00000 2.08299 A82 2.05295 0.00000 0.00000 0.00000 0.00000 2.05295 A83 2.14724 0.00000 0.00000 -0.00000 -0.00000 2.14724 A84 3.14101 0.00000 0.00000 -0.00000 -0.00000 3.14101 A85 3.14243 0.00000 0.00000 0.00000 0.00000 3.14243 D1 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D2 3.11764 -0.00000 0.00000 -0.00001 -0.00001 3.11764 D3 0.00680 0.00000 0.00000 0.00000 0.00000 0.00680 D4 -3.11240 0.00000 0.00000 -0.00000 -0.00000 -3.11241 D5 1.26821 0.00000 0.00000 0.00000 0.00000 1.26821 D6 -0.83759 -0.00000 0.00000 0.00000 0.00000 -0.83759 D7 -2.93621 0.00000 0.00000 0.00000 0.00000 -2.93621 D8 0.00279 -0.00000 0.00000 0.00000 0.00000 0.00279 D9 3.11014 -0.00000 0.00000 0.00000 0.00000 3.11014 D10 -0.00386 0.00000 0.00000 -0.00000 -0.00000 -0.00386 D11 -3.13549 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0.01441 D103 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D104 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D105 -0.01260 0.00000 0.00000 -0.00000 -0.00000 -0.01260 D106 3.12606 0.00000 0.00000 0.00000 0.00000 3.12607 D107 -3.13848 -0.00000 0.00000 -0.00000 -0.00000 -3.13848 D108 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D109 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D110 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D111 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D112 -3.14090 -0.00000 0.00000 -0.00000 -0.00000 -3.14090 D113 -3.14117 -0.00000 0.00000 -0.00000 -0.00000 -3.14117 D114 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D115 0.00026 -0.00000 0.00000 0.00000 0.00000 0.00026 D116 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D117 0.00007 -0.00000 0.00000 -0.00000 -0.00000 0.00007 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D120 0.00106 -0.00000 0.00000 0.00000 0.00000 0.00106 D121 3.13842 0.00000 0.00000 0.00000 0.00000 3.13842 D122 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D123 -0.00389 0.00000 0.00000 0.00000 0.00000 -0.00389 D124 3.14058 -0.00000 0.00000 -0.00000 -0.00000 3.14058 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 0.000028 0.000004 NO Predicted change in Energy=-1.751448D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963929 7.975234 6.692538 2 9 0 -2.001262 10.812197 2.800646 3 9 0 2.380787 9.369808 -0.041612 4 8 0 1.081694 8.427958 4.472777 5 7 0 1.113063 11.199951 5.092889 6 7 0 2.115471 10.928006 5.952835 7 7 0 2.702499 12.609287 4.559577 8 7 0 -0.488441 7.381190 6.490048 9 7 0 3.763521 4.213866 11.973991 10 6 0 3.041952 11.797872 5.593185 11 6 0 1.480436 12.199209 4.271078 12 6 0 -0.110829 10.433501 5.113687 13 6 0 -0.055748 9.193711 4.181044 14 6 0 -1.351872 8.340595 4.376922 15 6 0 -1.362352 7.116077 3.454840 16 6 0 -1.474213 7.892842 5.806631 17 6 0 -2.183560 7.277737 8.049043 18 6 0 -0.863939 7.032998 7.768804 19 6 0 2.979741 4.694533 11.262892 20 6 0 0.123598 6.439556 8.679948 21 6 0 -0.114774 6.363648 10.059694 22 6 0 0.815692 5.790159 10.909669 23 6 0 2.015253 5.284744 10.389202 24 6 0 2.268879 5.362437 9.013683 25 6 0 1.328766 5.935268 8.172202 26 6 0 0.065413 9.648017 2.731832 27 6 0 1.181925 9.294127 1.974003 28 6 0 1.294463 9.726220 0.661786 29 6 0 0.328215 10.510800 0.052514 30 6 0 -0.790364 10.871020 0.796337 31 6 0 -0.900857 10.438657 2.107409 32 1 0 3.995472 11.851801 6.101327 33 1 0 0.834205 12.593221 3.499011 34 1 0 0.907116 7.988422 5.327387 35 1 0 -2.211778 8.973384 4.140055 36 1 0 -2.733603 7.070141 8.955698 37 1 0 -1.028479 6.771449 10.479521 38 1 0 0.624278 5.738269 11.976020 39 1 0 3.197561 4.971629 8.611800 40 1 0 1.519910 5.989501 7.106330 41 1 0 1.956951 8.682328 2.418509 42 1 0 0.450732 10.829925 -0.976326 43 1 0 -1.578966 11.482783 0.372260 44 1 0 -0.940221 11.085500 4.834442 45 1 0 -0.254946 10.108842 6.145721 46 1 0 -0.479323 6.499205 3.636943 47 1 0 -2.254902 6.511471 3.634827 48 1 0 -1.362592 7.423915 2.406345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911405 0.000000 3 F 8.709741 5.418604 0.000000 4 O 4.636741 4.240900 4.791079 0.000000 5 N 5.438707 3.886354 5.596396 2.840681 0.000000 6 N 5.921683 5.186251 6.199336 3.083749 1.348438 7 N 7.624459 5.333736 5.636370 4.485316 2.190196 8 N 2.553808 5.260430 7.406055 2.762323 4.370332 9 N 9.343459 12.685462 13.148019 9.012157 10.157749 10 C 7.203593 5.848405 6.171189 4.056384 2.080486 11 C 6.592254 4.025940 5.235976 3.797633 1.344936 12 C 4.083629 3.011196 5.823804 2.419727 1.444226 13 C 4.031105 2.882710 4.878374 1.401878 2.494510 14 C 2.845047 3.002527 5.874986 2.437019 3.842450 15 C 3.712935 3.807555 5.596031 2.954757 5.048654 16 C 1.735187 4.223311 7.158519 2.932265 4.259154 17 C 1.713355 6.330190 9.522012 4.977406 5.915262 18 C 2.540889 6.344953 8.774481 4.073720 5.332218 19 C 8.184031 11.569174 12.247806 7.977888 9.158269 20 C 3.980067 7.628972 9.473483 4.750998 6.042135 21 C 4.696024 8.720218 10.830568 6.075076 7.040352 22 C 6.069949 9.945468 11.627294 6.961488 7.949163 23 C 6.759906 10.211332 11.208177 6.764274 7.990904 24 C 6.292592 9.302462 9.903025 5.605948 7.126367 25 C 4.977761 7.982927 8.964907 4.467694 6.102916 26 C 5.259497 2.373014 3.623582 2.356324 3.013413 27 C 6.418112 3.622230 2.346423 2.646539 3.655730 28 C 7.587478 4.076257 1.342347 4.031676 4.673272 29 C 7.833085 3.615181 2.350270 4.944157 5.147456 30 C 6.919186 2.342432 3.607214 4.794723 4.710795 31 C 5.598940 1.353145 4.065700 3.683529 3.680833 32 H 7.988152 6.923589 6.819326 4.781734 3.122521 33 H 6.778660 3.420473 5.031732 4.284728 2.135278 34 H 4.104729 4.776692 5.736382 0.976743 3.226658 35 H 2.842042 2.284637 6.223756 3.354870 4.113400 36 H 2.448293 7.240439 10.601747 6.041253 6.839112 37 H 4.419989 8.731498 11.360845 6.578588 7.294767 38 H 6.767159 10.808593 12.676627 7.983878 8.800362 39 H 7.118229 9.742151 9.741285 5.792634 7.451165 40 H 4.921298 7.361790 7.953656 3.615758 5.600737 41 H 6.556093 4.511077 2.589297 2.247398 3.768671 42 H 8.866828 4.503122 2.594368 5.988346 6.116452 43 H 7.359818 2.554423 4.507282 5.764140 5.441631 44 H 4.149900 2.310157 6.143988 3.358791 2.072647 45 H 3.491401 3.838470 6.765822 2.722264 2.042161 46 H 4.205781 4.649471 5.472874 2.618297 5.172280 47 H 3.463368 4.388215 6.570837 3.938015 5.954073 48 H 4.608653 3.470422 4.877692 3.354516 5.254030 6 7 8 9 10 6 N 0.000000 7 N 2.261078 0.000000 8 N 4.432703 6.421979 0.000000 9 N 9.167882 11.250884 7.627893 0.000000 10 C 1.320751 1.357191 5.724956 9.937429 0.000000 11 C 2.201712 1.320922 5.658057 11.327535 2.085035 12 C 2.430045 3.599430 3.369505 10.037840 3.468639 13 C 3.295635 4.406514 2.967147 10.005783 4.286204 14 C 4.604418 5.890078 2.476141 10.045526 5.721691 15 C 5.732890 6.922341 3.169620 10.357284 6.774188 16 C 4.703130 6.422221 1.304069 8.888479 5.974159 17 C 6.016662 8.029656 2.305341 7.756307 7.332724 18 C 5.229313 7.356196 1.377481 6.858899 6.534014 19 C 8.234066 10.375675 6.482781 1.162331 9.088833 20 C 5.617018 7.854538 2.461083 5.390125 6.837869 21 C 6.532507 8.786144 3.730602 4.829831 7.710085 22 C 7.256521 9.507061 4.874955 3.508159 8.325494 23 C 7.178983 9.386467 5.085958 2.591288 8.153326 24 C 6.353572 8.517272 4.248165 3.509501 7.328866 25 C 5.520138 7.712375 2.867503 4.831652 6.629967 26 C 4.026906 4.366233 4.423737 11.341230 4.654998 27 C 4.401383 4.470752 5.181131 11.509712 4.777753 28 C 5.487581 5.048506 6.530433 12.823739 5.627092 29 C 6.179169 5.509491 7.204390 13.913099 6.302378 30 C 5.919172 5.420668 6.684939 13.783886 6.209304 31 C 4.911721 4.869183 5.359638 12.563992 5.435425 32 H 2.099964 2.150013 6.343732 9.637429 1.081812 33 H 3.230454 2.148390 6.153126 12.272724 3.145201 34 H 3.239206 5.016505 1.915226 8.159881 4.374938 35 H 5.082500 6.127472 3.320759 10.942018 6.139300 36 H 6.885770 8.919598 3.349169 7.712394 8.186268 37 H 6.903062 9.112973 4.071771 5.633644 8.106147 38 H 8.089239 10.321508 5.833800 3.489793 9.127132 39 H 6.612068 8.660221 4.888192 3.492685 7.465511 40 H 5.106278 7.190691 2.519935 5.646309 6.192205 41 H 4.190424 4.534426 4.924462 10.702247 4.578472 42 H 7.127009 6.235608 8.277836 14.915010 7.128101 43 H 6.715613 6.093732 7.445780 14.696240 6.979271 44 H 3.257739 3.958142 4.082530 10.968943 4.115929 45 H 2.515375 4.185040 2.759197 9.212359 3.745351 46 H 5.631216 6.950421 2.986334 9.629688 6.655985 47 H 6.631675 7.912923 3.468298 10.537650 7.735495 48 H 6.078912 6.931772 4.176433 11.319068 6.977640 11 12 13 14 15 11 C 0.000000 12 C 2.521872 0.000000 13 C 3.376534 1.552397 0.000000 14 C 4.787700 2.542295 1.564005 0.000000 15 C 5.880979 3.914509 2.559521 1.532902 0.000000 16 C 5.443590 2.965457 2.519293 1.503169 2.479273 17 C 7.205468 4.782403 4.812480 3.912269 4.669820 18 C 6.664827 4.379526 4.265428 3.667799 4.343455 19 C 10.365980 8.961033 8.922408 8.914775 9.256528 20 C 7.379211 5.359550 5.278038 4.930213 5.474256 21 C 8.372965 6.405210 6.524667 6.142689 6.763630 22 C 9.251416 7.484148 7.590650 7.340288 7.878858 23 C 9.248097 7.672092 7.623011 7.538121 7.927633 24 C 8.357954 6.825590 6.590672 6.593847 6.867447 25 C 7.380971 5.626816 5.335136 5.232166 5.557871 26 C 3.298507 2.514215 1.523577 2.534634 2.995325 27 C 3.715530 3.581480 2.532380 3.619858 3.661984 28 C 4.379184 4.721707 3.806811 4.767104 4.655391 29 C 4.687710 5.080768 4.350507 5.121815 5.094898 30 C 4.358261 4.392345 3.848281 4.420286 4.636206 31 C 3.667637 3.108356 2.562042 3.123455 3.614981 32 H 3.129842 4.455190 5.212035 6.625423 7.624779 33 H 1.081178 2.857386 3.579644 4.861531 5.901349 34 H 4.378951 2.657121 1.921961 2.475972 3.068860 35 H 4.904647 2.737497 2.167646 1.093602 2.154212 36 H 8.124723 5.740400 5.871779 4.948578 5.669380 37 H 8.619744 6.560860 6.817945 6.309398 7.041049 38 H 10.091724 8.347288 8.553606 8.271854 8.857515 39 H 8.603970 7.281091 6.931205 7.069757 7.210111 40 H 6.826470 5.136056 4.615946 4.606999 4.786437 41 H 4.003440 3.821819 2.723783 3.860112 3.813777 42 H 5.520008 6.128683 5.434352 6.172796 6.059304 43 H 5.007393 5.073218 4.697539 5.095315 5.349517 44 H 2.723473 1.091316 2.188170 2.813056 4.223484 45 H 3.300829 1.091452 2.176489 2.731043 4.174186 46 H 6.060761 4.218441 2.781335 2.167862 1.092443 47 H 6.834320 4.708121 3.511275 2.170683 1.092973 48 H 5.862037 4.237242 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735482 6.607681 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719646 3.026244 2.501491 3.716134 1.402242 22 C 5.975445 4.403587 3.772379 2.451178 2.423296 23 C 6.322857 5.203691 4.267626 1.428957 2.798839 24 C 5.540657 4.941975 3.762320 2.451604 2.423591 25 C 4.157489 3.762157 2.485095 3.717191 1.401621 26 C 3.860761 6.240901 5.750922 10.286364 6.758528 27 C 4.869056 7.231766 6.548128 10.520070 7.364668 28 C 6.123420 8.524276 7.900750 11.855019 8.744370 29 C 6.573607 8.983663 8.547366 12.904733 9.541987 30 C 5.868580 8.213064 7.959341 12.724443 9.089803 31 C 4.527047 6.851260 6.606911 11.483766 7.761481 32 H 6.758525 7.930706 7.043807 8.882564 7.136743 33 H 5.722540 7.619978 7.213245 11.281420 8.075560 34 H 2.430955 4.179087 3.163856 7.097584 3.775255 35 H 2.118737 4.261009 4.330079 9.797716 5.699552 36 H 3.489918 1.080586 2.214891 6.603708 2.938924 37 H 4.826189 2.738204 2.728272 4.581821 2.162382 38 H 6.863470 5.067057 4.646696 2.673227 3.406842 39 H 6.182875 5.881436 4.632027 2.674419 3.407154 40 H 3.778452 4.032859 2.685236 4.591847 2.151397 41 H 4.886260 7.128788 6.269239 9.755600 6.899046 42 H 7.638087 10.050613 9.624049 13.922550 10.612540 43 H 6.513910 8.773878 8.661449 13.618664 9.866638 44 H 3.379847 5.136012 5.003906 9.876008 6.124086 45 H 2.551911 3.918845 3.530735 8.121784 4.475407 46 H 2.763978 4.793450 4.183915 8.566042 5.079269 47 H 2.689683 4.480799 4.392782 9.428156 5.578144 48 H 3.434282 5.703981 5.399762 10.234442 6.521949 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426822 1.400862 0.000000 25 C 2.414528 2.788911 2.410298 1.385655 0.000000 26 C 8.032254 9.073202 9.026369 7.917266 6.706578 27 C 8.697560 9.605105 9.358695 8.136139 7.051324 28 C 10.080353 10.988217 10.717690 9.473451 8.413016 29 C 10.841530 11.849046 11.704908 10.515435 9.373683 30 C 10.323885 11.431275 11.449935 10.355106 9.124458 31 C 8.970087 10.101230 10.181091 9.138482 7.876131 32 H 7.917235 8.365085 8.089090 7.319480 6.812137 33 H 9.096741 10.059813 10.113527 9.206201 8.149334 34 H 5.106748 6.000215 5.844639 4.726412 3.533582 35 H 6.800755 8.070078 8.397958 7.541052 6.166344 36 H 2.928516 4.248983 5.272022 5.286251 4.290064 37 H 1.085087 2.132821 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158354 3.409018 3.873519 39 H 3.873716 3.409325 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394009 2.142933 1.084233 41 H 8.249608 9.042506 8.664809 7.390216 6.406710 42 H 11.918942 12.915468 12.742527 11.532535 10.412693 43 H 11.054219 12.213817 12.315568 11.266709 10.003445 44 H 7.090875 8.248166 8.557976 7.779321 6.543228 45 H 5.418977 6.518626 6.814166 6.092886 4.902396 46 H 6.434517 7.421075 7.300057 6.144444 4.914854 47 H 6.773546 7.929197 8.084595 7.121585 5.810547 48 H 7.826555 8.928639 8.928152 7.816277 6.534874 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395956 2.380279 2.723385 2.395500 1.384939 32 H 5.626324 5.611823 6.434451 7.199667 7.211732 33 H 3.139082 3.651107 4.059727 4.058430 3.593000 34 H 3.193685 3.609096 4.993778 5.875526 5.632160 35 H 2.761127 4.038796 4.995883 5.052050 4.099011 36 H 7.294960 8.307921 9.595262 10.023949 9.208584 37 H 8.336541 9.142955 10.512595 11.160010 10.517947 38 H 10.052536 10.629932 12.015191 12.846584 12.382716 39 H 8.139593 8.173563 9.456778 10.591362 10.572976 40 H 5.885281 6.113556 7.452922 8.462777 8.305576 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411440 3.870182 3.380227 2.164331 1.084429 44 H 2.738362 3.986807 4.924684 4.980567 4.046572 45 H 3.459715 4.486824 5.711446 6.134234 5.429871 46 H 3.321292 3.651945 4.734079 5.439958 5.222887 47 H 4.004645 4.723695 5.636629 5.958196 5.404402 48 H 2.663038 3.187347 3.924798 4.234172 3.847351 31 32 33 34 35 31 C 0.000000 32 H 6.474751 0.000000 33 H 3.096634 4.161173 0.000000 34 H 4.431781 5.006258 4.955043 0.000000 35 H 2.827930 7.117712 4.774115 3.479570 0.000000 36 H 7.848880 8.734538 8.544536 5.221371 5.204330 37 H 9.140949 8.379656 9.278477 5.636668 6.814509 38 H 11.036720 9.124267 10.903858 7.024778 8.939325 39 H 9.433585 7.367219 9.477063 5.013437 8.079077 40 H 7.116482 6.442438 7.555929 2.745148 5.623863 41 H 3.368759 5.269182 4.209884 3.169421 4.519594 42 H 3.389588 7.981391 4.825445 6.929591 6.059130 43 H 2.135596 8.002046 4.102809 6.553201 4.570975 44 H 2.802974 5.152987 2.684247 3.639717 2.561263 45 H 4.102919 4.594119 3.789916 2.552693 3.023434 46 H 4.246934 7.399140 6.235496 2.645295 3.062039 47 H 4.425973 8.583119 6.822662 3.878725 2.513589 48 H 3.064512 7.871971 5.722024 3.742022 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306231 0.000000 38 H 4.708673 2.457352 0.000000 39 H 6.300851 4.958543 4.304358 0.000000 40 H 4.762386 4.299319 4.957738 2.473261 0.000000 41 H 8.205808 8.805916 10.089079 7.325658 5.423835 42 H 11.086977 12.243191 13.918274 11.567060 9.481676 43 H 9.720082 11.164963 13.133962 11.536912 9.226422 44 H 6.026946 7.105332 9.057742 8.292714 6.097781 45 H 4.824253 5.524343 7.339437 6.662756 4.587140 46 H 5.804904 6.869975 8.446134 6.371983 4.036505 47 H 5.371493 6.958559 8.857936 7.541269 5.154900 48 H 6.700660 8.106387 9.918051 8.081855 5.697035 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953017 2.522812 0.000000 44 H 4.472759 5.980393 4.525140 0.000000 45 H 4.562843 7.193157 6.080591 1.772827 0.000000 46 H 3.490850 6.395497 6.058334 4.762409 4.401567 47 H 4.892009 6.872571 5.984578 4.908076 4.821358 48 H 3.550087 5.131424 4.545187 4.413758 4.734833 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305668 0.0724291 0.0656209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9870062403 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 731. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2802 411. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 731. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3142 761. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 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 -0.000000074 0.000000034 -0.000000027 2 9 0.000000207 0.000000697 0.000000386 3 9 0.000000087 0.000000870 0.000000176 4 8 0.000000010 0.000000129 -0.000000214 5 7 0.000000144 0.000000027 0.000000411 6 7 0.000000289 -0.000000216 0.000000687 7 7 0.000000130 -0.000000002 0.000000676 8 7 -0.000000160 -0.000000075 -0.000000271 9 7 -0.000000445 -0.000001492 -0.000000800 10 6 0.000000284 -0.000000439 0.000000561 11 6 0.000000386 0.000000214 0.000000748 12 6 0.000000334 0.000000028 0.000000277 13 6 0.000000193 0.000000385 0.000000206 14 6 0.000000033 0.000000218 -0.000000030 15 6 -0.000000145 0.000000508 -0.000000237 16 6 -0.000000101 0.000000052 -0.000000191 17 6 -0.000000085 -0.000000183 -0.000000385 18 6 -0.000000165 -0.000000452 -0.000000029 19 6 -0.000000296 -0.000001359 -0.000000639 20 6 -0.000000215 -0.000000529 -0.000000430 21 6 -0.000000230 -0.000000807 -0.000000523 22 6 -0.000000240 -0.000001039 -0.000000529 23 6 -0.000000377 -0.000001037 -0.000000527 24 6 -0.000000400 -0.000000788 -0.000000705 25 6 -0.000000214 -0.000000610 -0.000000423 26 6 0.000000178 0.000000521 0.000000168 27 6 0.000000139 0.000000537 0.000000144 28 6 0.000000109 0.000000818 0.000000186 29 6 0.000000259 0.000001013 0.000000366 30 6 0.000000235 0.000000950 0.000000475 31 6 0.000000089 0.000000795 0.000000234 32 1 0.000000294 -0.000000424 0.000000657 33 1 0.000000398 0.000000326 0.000000816 34 1 -0.000000088 -0.000000075 0.000000081 35 1 0.000000069 0.000000509 0.000000062 36 1 -0.000000128 -0.000000415 -0.000000271 37 1 -0.000000187 -0.000000801 -0.000000324 38 1 -0.000000282 -0.000001236 -0.000000505 39 1 -0.000000317 -0.000000848 -0.000000618 40 1 -0.000000233 -0.000000430 -0.000000461 41 1 0.000000014 0.000000445 0.000000068 42 1 0.000000257 0.000001180 0.000000443 43 1 0.000000286 0.000001110 0.000000540 44 1 0.000000228 0.000000221 0.000000452 45 1 0.000000090 -0.000000028 0.000000341 46 1 -0.000000143 0.000000434 -0.000000387 47 1 -0.000000156 0.000000549 -0.000000408 48 1 -0.000000065 0.000000715 -0.000000228 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001492 RMS 0.000000482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000210 RMS 0.000000043 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= -5.23D-11 DEPred=-1.75D-11 R= 2.99D+00 Trust test= 2.99D+00 RLast= 9.26D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 -1 1 -1 1 0 ITU= -1 1 0 Eigenvalues --- 0.00205 0.00300 0.00323 0.00406 0.00720 Eigenvalues --- 0.00888 0.00956 0.01294 0.01418 0.01645 Eigenvalues --- 0.01804 0.01909 0.02040 0.02073 0.02078 Eigenvalues --- 0.02139 0.02150 0.02170 0.02185 0.02193 Eigenvalues --- 0.02201 0.02211 0.02219 0.02235 0.02240 Eigenvalues --- 0.02253 0.02262 0.02273 0.02294 0.02402 Eigenvalues --- 0.02442 0.02499 0.03196 0.04542 0.04762 Eigenvalues --- 0.04893 0.05007 0.05430 0.05545 0.05599 Eigenvalues --- 0.05730 0.05900 0.06382 0.06729 0.07300 Eigenvalues --- 0.07415 0.08510 0.08636 0.09793 0.12672 Eigenvalues --- 0.14979 0.15359 0.15815 0.15886 0.15956 Eigenvalues --- 0.15978 0.16001 0.16001 0.16008 0.16009 Eigenvalues --- 0.16024 0.16052 0.16142 0.16857 0.18133 Eigenvalues --- 0.19053 0.19426 0.20682 0.21702 0.22110 Eigenvalues --- 0.22243 0.22894 0.23090 0.23460 0.23829 Eigenvalues --- 0.24246 0.24521 0.24782 0.24924 0.25002 Eigenvalues --- 0.25072 0.25313 0.25737 0.26138 0.26652 Eigenvalues --- 0.27461 0.28247 0.29517 0.29886 0.30668 Eigenvalues --- 0.32449 0.33463 0.34458 0.34502 0.34556 Eigenvalues --- 0.34693 0.34696 0.34820 0.34919 0.35343 Eigenvalues --- 0.35419 0.35456 0.35476 0.35495 0.35517 Eigenvalues --- 0.35665 0.35887 0.35982 0.36522 0.36910 Eigenvalues --- 0.39678 0.40809 0.41314 0.41978 0.42432 Eigenvalues --- 0.42950 0.43952 0.45505 0.45805 0.46735 Eigenvalues --- 0.46898 0.46984 0.47383 0.47675 0.47797 Eigenvalues --- 0.48094 0.48499 0.49307 0.51253 0.51941 Eigenvalues --- 0.52658 0.54012 0.54355 0.56567 0.59544 Eigenvalues --- 0.62703 0.68123 1.26557 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-2.70597095D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.05210345D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001910 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 0.00000 0.00000 0.00000 0.00000 3.27903 R2 3.23777 -0.00000 0.00000 -0.00000 -0.00000 3.23777 R3 2.55707 -0.00000 0.00000 0.00000 0.00000 2.55707 R4 2.53667 -0.00000 0.00000 -0.00000 -0.00000 2.53667 R5 2.64916 -0.00000 0.00000 -0.00000 -0.00000 2.64916 R6 1.84578 0.00000 0.00000 0.00000 0.00000 1.84578 R7 2.54818 0.00000 0.00000 0.00000 0.00000 2.54818 R8 2.54156 -0.00000 0.00000 0.00000 0.00000 2.54156 R9 2.72919 -0.00000 0.00000 -0.00000 -0.00000 2.72919 R10 2.49586 -0.00000 0.00000 -0.00000 -0.00000 2.49586 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49618 -0.00000 0.00000 -0.00000 -0.00000 2.49618 R13 2.46433 -0.00000 0.00000 -0.00000 -0.00000 2.46433 R14 2.60306 0.00000 0.00000 0.00000 0.00000 2.60306 R15 2.19649 -0.00000 0.00000 -0.00000 -0.00000 2.19649 R16 2.04433 0.00000 0.00000 0.00000 0.00000 2.04433 R17 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R18 2.93360 0.00000 0.00000 -0.00000 -0.00000 2.93360 R19 2.06229 -0.00000 0.00000 0.00000 0.00000 2.06229 R20 2.06255 0.00000 0.00000 0.00000 0.00000 2.06255 R21 2.95554 0.00000 0.00000 0.00000 0.00000 2.95554 R22 2.87914 0.00000 0.00000 0.00000 0.00000 2.87914 R23 2.89676 -0.00000 0.00000 -0.00000 -0.00000 2.89676 R24 2.84058 0.00000 0.00000 -0.00000 -0.00000 2.84058 R25 2.06661 0.00000 0.00000 -0.00000 -0.00000 2.06661 R26 2.06442 -0.00000 0.00000 -0.00000 -0.00000 2.06442 R27 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59095 -0.00000 0.00000 -0.00000 -0.00000 2.59094 R30 2.04201 0.00000 0.00000 0.00000 0.00000 2.04201 R31 2.77577 -0.00000 0.00000 -0.00000 -0.00000 2.77577 R32 2.70034 0.00000 0.00000 0.00000 0.00000 2.70034 R33 2.64985 -0.00000 0.00000 -0.00000 -0.00000 2.64985 R34 2.64868 -0.00000 0.00000 0.00000 0.00000 2.64868 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05052 0.00000 0.00000 0.00000 0.00000 2.05052 R37 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64725 0.00000 0.00000 0.00000 0.00000 2.64725 R40 2.61851 -0.00000 0.00000 -0.00000 -0.00000 2.61851 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 2.63625 0.00000 0.00000 0.00000 0.00000 2.63625 R44 2.63798 0.00000 0.00000 0.00000 0.00000 2.63798 R45 2.61936 0.00000 0.00000 0.00000 0.00000 2.61936 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61876 -0.00000 0.00000 -0.00000 -0.00000 2.61876 R48 2.62818 0.00000 0.00000 0.00000 0.00000 2.62818 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61715 -0.00000 0.00000 -0.00000 -0.00000 2.61715 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56465 0.00000 0.00000 -0.00000 -0.00000 1.56465 A2 1.85758 -0.00000 0.00000 -0.00000 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0.00000 0.00000 1.91772 A22 1.92664 0.00000 0.00000 -0.00000 -0.00000 1.92664 A23 1.87161 -0.00000 0.00000 0.00000 0.00000 1.87161 A24 1.90814 -0.00000 0.00000 -0.00000 -0.00000 1.90814 A25 1.91361 0.00000 0.00000 -0.00000 -0.00000 1.91361 A26 1.92589 0.00000 0.00000 -0.00000 -0.00000 1.92589 A27 1.94557 0.00000 0.00000 -0.00000 -0.00000 1.94557 A28 1.92735 -0.00000 0.00000 -0.00000 -0.00000 1.92735 A29 1.88481 -0.00000 0.00000 -0.00000 -0.00000 1.88481 A30 1.91094 0.00000 0.00000 0.00000 0.00000 1.91094 A31 1.90346 0.00000 0.00000 0.00000 0.00000 1.90346 A32 1.89059 -0.00000 0.00000 0.00000 0.00000 1.89059 A33 1.92333 -0.00000 0.00000 -0.00000 -0.00000 1.92333 A34 1.92668 0.00000 0.00000 0.00000 0.00000 1.92668 A35 1.93064 -0.00000 0.00000 -0.00000 -0.00000 1.93064 A36 1.89681 0.00000 0.00000 0.00000 0.00000 1.89681 A37 1.89567 0.00000 0.00000 -0.00000 -0.00000 1.89567 A38 1.88984 -0.00000 0.00000 0.00000 0.00000 1.88984 A39 1.98237 -0.00000 0.00000 -0.00000 -0.00000 1.98237 A40 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000112 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-8.137983D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963927 7.975239 6.692538 2 9 0 -2.001262 10.812190 2.800645 3 9 0 2.380797 9.369820 -0.041606 4 8 0 1.081697 8.427955 4.472778 5 7 0 1.113056 11.199954 5.092890 6 7 0 2.115476 10.928004 5.952822 7 7 0 2.702477 12.609307 4.559579 8 7 0 -0.488441 7.381183 6.490046 9 7 0 3.763516 4.213857 11.973990 10 6 0 3.041947 11.797881 5.593172 11 6 0 1.480413 12.199225 4.271088 12 6 0 -0.110830 10.433496 5.113689 13 6 0 -0.055745 9.193708 4.181044 14 6 0 -1.351869 8.340589 4.376920 15 6 0 -1.362344 7.116071 3.454838 16 6 0 -1.474213 7.892837 5.806628 17 6 0 -2.183558 7.277743 8.049044 18 6 0 -0.863939 7.032997 7.768803 19 6 0 2.979736 4.694525 11.262891 20 6 0 0.123598 6.439554 8.679948 21 6 0 -0.114761 6.363676 10.059697 22 6 0 0.815704 5.790185 10.909672 23 6 0 2.015250 5.284739 10.389201 24 6 0 2.268863 5.362402 9.013678 25 6 0 1.328751 5.935236 8.172197 26 6 0 0.065417 9.648016 2.731834 27 6 0 1.181931 9.294132 1.974006 28 6 0 1.294471 9.726227 0.661790 29 6 0 0.328222 10.510805 0.052517 30 6 0 -0.790360 10.871021 0.796339 31 6 0 -0.900855 10.438655 2.107410 32 1 0 3.995472 11.851810 6.101305 33 1 0 0.834171 12.593243 3.499034 34 1 0 0.907119 7.988418 5.327388 35 1 0 -2.211775 8.973376 4.140050 36 1 0 -2.733600 7.070151 8.955701 37 1 0 -1.028454 6.771503 10.479526 38 1 0 0.624301 5.738318 11.976027 39 1 0 3.197533 4.971570 8.611793 40 1 0 1.519884 5.989446 7.106322 41 1 0 1.956958 8.682335 2.418513 42 1 0 0.450740 10.829932 -0.976322 43 1 0 -1.578963 11.482782 0.372262 44 1 0 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6.330185 9.522014 4.977405 5.915255 18 C 2.540889 6.344951 8.774483 4.073719 5.332217 19 C 8.184030 11.569174 12.247807 7.977888 9.158275 20 C 3.980067 7.628969 9.473484 4.750997 6.042136 21 C 4.696024 8.720206 10.830561 6.075066 7.040333 22 C 6.069950 9.945459 11.627287 6.961479 7.949149 23 C 6.759905 10.211331 11.208178 6.764274 7.990909 24 C 6.292590 9.302469 9.903035 5.605956 7.126392 25 C 4.977759 7.982934 8.964917 4.467705 6.102943 26 C 5.259495 2.373014 3.623582 2.356324 3.013411 27 C 6.418112 3.622230 2.346423 2.646540 3.655727 28 C 7.587479 4.076257 1.342347 4.031676 4.673268 29 C 7.833085 3.615181 2.350270 4.944157 5.147451 30 C 6.919184 2.342432 3.607214 4.794723 4.710790 31 C 5.598936 1.353145 4.065700 3.683530 3.680830 32 H 7.988153 6.923581 6.819297 4.781733 3.122521 33 H 6.778641 3.420464 5.031764 4.284749 2.135278 34 H 4.104729 4.776693 5.736383 0.976743 3.226664 35 H 2.842042 2.284635 6.223756 3.354869 4.113399 36 H 2.448294 7.240434 10.601748 6.041251 6.839103 37 H 4.419990 8.731478 11.360830 6.578571 7.294730 38 H 6.767160 10.808579 12.676616 7.983865 8.800336 39 H 7.118227 9.742164 9.741303 5.792651 7.451207 40 H 4.921296 7.361805 7.953676 3.615783 5.600786 41 H 6.556095 4.511077 2.589298 2.247397 3.768669 42 H 8.866828 4.503122 2.594367 5.988346 6.116446 43 H 7.359815 2.554423 4.507282 5.764140 5.441626 44 H 4.149883 2.310159 6.143990 3.358791 2.072646 45 H 3.491392 3.838474 6.765821 2.722264 2.042162 46 H 4.205788 4.649472 5.472878 2.618294 5.172281 47 H 3.463379 4.388217 6.570842 3.938013 5.954074 48 H 4.608659 3.470423 4.877696 3.354514 5.254031 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432712 6.421989 0.000000 9 N 9.167894 11.250907 7.627892 0.000000 10 C 1.320751 1.357191 5.724967 9.937451 0.000000 11 C 2.201712 1.320921 5.658064 11.327549 2.085035 12 C 2.430045 3.599429 3.369504 10.037838 3.468639 13 C 3.295631 4.406517 2.967147 10.005782 4.286201 14 C 4.604418 5.890079 2.476140 10.045524 5.721692 15 C 5.732886 6.922345 3.169618 10.357280 6.774186 16 C 4.703135 6.422224 1.304069 8.888479 5.974164 17 C 6.016664 8.029650 2.305341 7.756306 7.332725 18 C 5.229319 7.356200 1.377481 6.858898 6.534021 19 C 8.234078 10.375695 6.482780 1.162331 9.088853 20 C 5.617026 7.854547 2.461083 5.390125 6.837881 21 C 6.532494 8.786128 3.730599 4.829832 7.710074 22 C 7.256511 9.507052 4.874953 3.508159 8.325488 23 C 7.178994 9.386484 5.085958 2.591289 8.153345 24 C 6.353605 8.517315 4.248167 3.509500 7.328909 25 C 5.520172 7.712417 2.867505 4.831652 6.630009 26 C 4.026894 4.366232 4.423737 11.341230 4.654988 27 C 4.401366 4.470753 5.181132 11.509712 4.777739 28 C 5.487562 5.048503 6.530434 12.823739 5.627073 29 C 6.179152 5.509483 7.204391 13.913099 6.302359 30 C 5.919159 5.420657 6.684940 13.783886 6.209288 31 C 4.911711 4.869175 5.359638 12.563991 5.435414 32 H 2.099964 2.150013 6.343745 9.637457 1.081812 33 H 3.230455 2.148390 6.153131 12.272737 3.145201 34 H 3.239207 5.016518 1.915227 8.159880 4.374945 35 H 5.082500 6.127468 3.320759 10.942017 6.139299 36 H 6.885771 8.919589 3.349169 7.712392 8.186267 37 H 6.903032 9.112935 4.071766 5.633644 8.106115 38 H 8.089218 10.321483 5.833797 3.489793 9.127111 39 H 6.612117 8.660286 4.888195 3.492684 7.465575 40 H 5.106334 7.190757 2.519940 5.646309 6.192270 41 H 4.190406 4.534432 4.924464 10.702247 4.578460 42 H 7.126991 6.235598 8.277836 14.915010 7.128081 43 H 6.715602 6.093719 7.445779 14.696239 6.979255 44 H 3.257742 3.958138 4.082525 10.968939 4.115929 45 H 2.515381 4.185040 2.759196 9.212355 3.745355 46 H 5.631210 6.950427 2.986331 9.629682 6.655984 47 H 6.631673 7.912926 3.468294 10.537645 7.735495 48 H 6.078905 6.931774 4.176431 11.319063 6.977636 11 12 13 14 15 11 C 0.000000 12 C 2.521871 0.000000 13 C 3.376540 1.552397 0.000000 14 C 4.787702 2.542295 1.564006 0.000000 15 C 5.880985 3.914509 2.559521 1.532902 0.000000 16 C 5.443590 2.965455 2.519293 1.503169 2.479273 17 C 7.205458 4.782393 4.812477 3.912269 4.669825 18 C 6.664826 4.379520 4.265426 3.667799 4.343455 19 C 10.365993 8.961031 8.922407 8.914774 9.256524 20 C 7.379214 5.359545 5.278035 4.930211 5.474255 21 C 8.372945 6.405189 6.524655 6.142685 6.763633 22 C 9.251402 7.484131 7.590641 7.340285 7.878859 23 C 9.248107 7.672089 7.623010 7.538119 7.927630 24 C 8.357988 6.825602 6.590679 6.593847 6.867439 25 C 7.381004 5.626829 5.335145 5.232167 5.557863 26 C 3.298513 2.514215 1.523577 2.534635 2.995327 27 C 3.715542 3.581480 2.532380 3.619859 3.661987 28 C 4.379193 4.721706 3.806811 4.767106 4.655394 29 C 4.687712 5.080768 4.350507 5.121816 5.094901 30 C 4.358259 4.392346 3.848281 4.420287 4.636208 31 C 3.667635 3.108357 2.562043 3.123455 3.614982 32 H 3.129842 4.455190 5.212031 6.625423 7.624775 33 H 1.081178 2.857385 3.579655 4.861535 5.901359 34 H 4.378965 2.657121 1.921961 2.475972 3.068858 35 H 4.904643 2.737497 2.167647 1.093602 2.154212 36 H 8.124709 5.740389 5.871775 4.948579 5.669386 37 H 8.619703 6.560825 6.817926 6.309392 7.041055 38 H 10.091696 8.347262 8.553592 8.271849 8.857518 39 H 8.604024 7.281115 6.931219 7.069759 7.210100 40 H 6.826526 5.136087 4.615966 4.607002 4.786424 41 H 4.003455 3.821817 2.723782 3.860114 3.813779 42 H 5.520009 6.128683 5.434352 6.172797 6.059308 43 H 5.007387 5.073219 4.697539 5.095315 5.349520 44 H 2.723467 1.091316 2.188169 2.813053 4.223481 45 H 3.300827 1.091453 2.176489 2.731045 4.174187 46 H 6.060770 4.218440 2.781334 2.167862 1.092443 47 H 6.834325 4.708121 3.511275 2.170684 1.092973 48 H 5.862043 4.237242 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735481 6.607680 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719644 3.026246 2.501490 3.716134 1.402242 22 C 5.975443 4.403588 3.772378 2.451178 2.423296 23 C 6.322856 5.203690 4.267625 1.428957 2.798838 24 C 5.540657 4.941973 3.762319 2.451604 2.423591 25 C 4.157490 3.762155 2.485095 3.717191 1.401621 26 C 3.860761 6.240898 5.750921 10.286364 6.758526 27 C 4.869057 7.231766 6.548129 10.520070 7.364668 28 C 6.123421 8.524276 7.900751 11.855020 8.744371 29 C 6.573608 8.983661 8.547366 12.904733 9.541987 30 C 5.868580 8.213061 7.959340 12.724443 9.089802 31 C 4.527046 6.851256 6.606909 11.483765 7.761480 32 H 6.758532 7.930712 7.043819 8.882591 7.136759 33 H 5.722538 7.619962 7.213240 11.281431 8.075560 34 H 2.430956 4.179086 3.163856 7.097583 3.775254 35 H 2.118737 4.261010 4.330079 9.797715 5.699552 36 H 3.489918 1.080586 2.214890 6.603706 2.938923 37 H 4.826185 2.738208 2.728271 4.581821 2.162382 38 H 6.863468 5.067060 4.646696 2.673227 3.406842 39 H 6.182876 5.881434 4.632026 2.674418 3.407154 40 H 3.778454 4.032855 2.685236 4.591847 2.151397 41 H 4.886262 7.128789 6.269240 9.755600 6.899046 42 H 7.638088 10.050612 9.624049 13.922550 10.612539 43 H 6.513909 8.773875 8.661447 13.618663 9.866636 44 H 3.379840 5.135996 5.003896 9.876004 6.124078 45 H 2.551911 3.918834 3.530728 8.121781 4.475400 46 H 2.763979 4.793456 4.183916 8.566037 5.079268 47 H 2.689684 4.480807 4.392784 9.428151 5.578143 48 H 3.434282 5.703985 5.399763 10.234438 6.521948 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426822 1.400862 0.000000 25 C 2.414528 2.788912 2.410298 1.385654 0.000000 26 C 8.032244 9.073193 9.026368 7.917274 6.706587 27 C 8.697551 9.605098 9.358695 8.136148 7.051334 28 C 10.080345 10.988209 10.717690 9.473460 8.413026 29 C 10.841520 11.849038 11.704908 10.515443 9.373692 30 C 10.323875 11.431266 11.449935 10.355114 9.124466 31 C 8.970077 10.101221 10.181090 9.138490 7.876139 32 H 7.917229 8.365084 8.089114 7.319530 6.812184 33 H 9.096718 10.059796 10.113535 9.206231 8.149364 34 H 5.106739 6.000207 5.844638 4.726420 3.533592 35 H 6.800752 8.070075 8.397957 7.541054 6.166347 36 H 2.928520 4.248985 5.272020 5.286246 4.290059 37 H 1.085087 2.132821 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158354 3.409019 3.873519 39 H 3.873716 3.409324 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394010 2.142933 1.084233 41 H 8.249599 9.042498 8.664810 7.390226 6.406721 42 H 11.918933 12.915460 12.742527 11.532543 10.412702 43 H 11.054209 12.213808 12.315567 11.266716 10.003452 44 H 7.090851 8.248146 8.557971 7.779329 6.543238 45 H 5.418954 6.518607 6.814161 6.092897 4.902410 46 H 6.434520 7.421077 7.300053 6.144435 4.914844 47 H 6.773553 7.929202 8.084591 7.121572 5.810534 48 H 7.826556 8.928639 8.928148 7.816270 6.534868 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395957 2.380279 2.723385 2.395500 1.384939 32 H 5.626311 5.611803 6.434425 7.199642 7.211712 33 H 3.139099 3.651135 4.059755 4.058449 3.593009 34 H 3.193686 3.609097 4.993778 5.875527 5.632160 35 H 2.761126 4.038796 4.995882 5.052049 4.099009 36 H 7.294958 8.307920 9.595262 10.023948 9.208582 37 H 8.336523 9.142939 10.512579 11.159994 10.517929 38 H 10.052522 10.629920 12.015178 12.846571 12.382703 39 H 8.139609 8.173580 9.456794 10.591377 10.572991 40 H 5.885300 6.113577 7.452941 8.462795 8.305593 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411440 3.870182 3.380227 2.164331 1.084430 44 H 2.738363 3.986808 4.924686 4.980569 4.046575 45 H 3.459716 4.486824 5.711446 6.134234 5.429872 46 H 3.321293 3.651948 4.734082 5.439961 5.222890 47 H 4.004647 4.723698 5.636632 5.958199 5.404405 48 H 2.663040 3.187350 3.924802 4.234176 3.847354 31 32 33 34 35 31 C 0.000000 32 H 6.474737 0.000000 33 H 3.096641 4.161173 0.000000 34 H 4.431781 5.006263 4.955059 0.000000 35 H 2.827929 7.117711 4.774110 3.479570 0.000000 36 H 7.848877 8.734544 8.544516 5.221370 5.204331 37 H 9.140931 8.379629 9.278432 5.636653 6.814503 38 H 11.036706 9.124251 10.903827 7.024766 8.939321 39 H 9.433600 7.367291 9.477114 5.013451 8.079081 40 H 7.116499 6.442508 7.555982 2.745173 5.623867 41 H 3.368759 5.269162 4.209915 3.169421 4.519594 42 H 3.389588 7.981363 4.825463 6.929591 6.059129 43 H 2.135596 8.002027 4.102809 6.553201 4.570973 44 H 2.802976 5.152989 2.684237 3.639716 2.561259 45 H 4.102921 4.594124 3.789911 2.552692 3.023438 46 H 4.246935 7.399136 6.235511 2.645291 3.062039 47 H 4.425975 8.583118 6.822669 3.878723 2.513590 48 H 3.064514 7.871963 5.722038 3.742020 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306243 0.000000 38 H 4.708677 2.457353 0.000000 39 H 6.300845 4.958543 4.304358 0.000000 40 H 4.762379 4.299319 4.957738 2.473261 0.000000 41 H 8.205808 8.805901 10.089067 7.325675 5.423857 42 H 11.086977 12.243174 13.918262 11.567075 9.481693 43 H 9.720078 11.164945 13.133948 11.536926 9.226437 44 H 6.026930 7.105293 9.057713 8.292733 6.097805 45 H 4.824241 5.524305 7.339409 6.662777 4.587170 46 H 5.804910 6.869982 8.446138 6.371970 4.036488 47 H 5.371503 6.958573 8.857946 7.541250 5.154876 48 H 6.700666 8.106390 9.918053 8.081846 5.697025 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953017 2.522813 0.000000 44 H 4.472758 5.980395 4.525143 0.000000 45 H 4.562841 7.193157 6.080593 1.772827 0.000000 46 H 3.490853 6.395501 6.058336 4.762405 4.401566 47 H 4.892012 6.872575 5.984580 4.908073 4.821360 48 H 3.550089 5.131428 4.545190 4.413757 4.734835 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305669 0.0724291 0.0656209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9869521053 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= 0.000015 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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2753. Iteration 1 A*A^-1 deviation from orthogonality is 4.09D-15 for 1363 733. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 2753. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 3047 2475. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 A.U. after 4 cycles NFock= 4 Conv=0.31D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000000036 -0.000000132 2 9 0.000000217 0.000000695 0.000000413 3 9 0.000000126 0.000000841 0.000000167 4 8 0.000000023 0.000000133 0.000000001 5 7 0.000000194 -0.000000079 0.000000580 6 7 0.000000169 -0.000000182 0.000000371 7 7 0.000000539 -0.000000076 0.000000878 8 7 -0.000000083 -0.000000114 -0.000000266 9 7 -0.000000437 -0.000001497 -0.000000792 10 6 0.000000281 -0.000000165 0.000000611 11 6 0.000000312 0.000000064 0.000000698 12 6 0.000000133 0.000000122 0.000000361 13 6 -0.000000003 0.000000272 0.000000061 14 6 -0.000000016 0.000000361 -0.000000071 15 6 -0.000000087 0.000000539 -0.000000275 16 6 -0.000000021 0.000000098 -0.000000074 17 6 -0.000000197 -0.000000279 -0.000000197 18 6 -0.000000154 -0.000000270 -0.000000388 19 6 -0.000000397 -0.000001287 -0.000000705 20 6 -0.000000189 -0.000000613 -0.000000363 21 6 -0.000000225 -0.000000824 -0.000000347 22 6 -0.000000264 -0.000001087 -0.000000522 23 6 -0.000000282 -0.000001079 -0.000000598 24 6 -0.000000255 -0.000000837 -0.000000476 25 6 -0.000000253 -0.000000574 -0.000000511 26 6 0.000000103 0.000000524 0.000000221 27 6 0.000000070 0.000000590 0.000000155 28 6 0.000000130 0.000000811 0.000000259 29 6 0.000000216 0.000000999 0.000000367 30 6 0.000000238 0.000000968 0.000000416 31 6 0.000000222 0.000000708 0.000000390 32 1 0.000000251 -0.000000435 0.000000630 33 1 0.000000322 0.000000339 0.000000700 34 1 -0.000000039 -0.000000047 -0.000000084 35 1 0.000000042 0.000000454 0.000000065 36 1 -0.000000158 -0.000000380 -0.000000309 37 1 -0.000000194 -0.000000832 -0.000000345 38 1 -0.000000296 -0.000001245 -0.000000524 39 1 -0.000000333 -0.000000816 -0.000000648 40 1 -0.000000226 -0.000000389 -0.000000474 41 1 0.000000046 0.000000420 0.000000033 42 1 0.000000242 0.000001190 0.000000427 43 1 0.000000293 0.000001114 0.000000531 44 1 0.000000218 0.000000240 0.000000471 45 1 0.000000154 -0.000000099 0.000000279 46 1 -0.000000165 0.000000403 -0.000000382 47 1 -0.000000162 0.000000565 -0.000000390 48 1 -0.000000072 0.000000718 -0.000000213 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001497 RMS 0.000000479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000146 RMS 0.000000030 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= 9.55D-12 DEPred=-8.14D-12 R=-1.17D+00 Trust test=-1.17D+00 RLast= 6.30D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 -1 1 -1 1 ITU= 0 -1 1 0 Eigenvalues --- 0.00202 0.00316 0.00326 0.00409 0.00709 Eigenvalues --- 0.00886 0.00952 0.01292 0.01425 0.01646 Eigenvalues --- 0.01805 0.01909 0.02039 0.02073 0.02078 Eigenvalues --- 0.02139 0.02148 0.02169 0.02185 0.02193 Eigenvalues --- 0.02201 0.02211 0.02219 0.02235 0.02240 Eigenvalues --- 0.02253 0.02262 0.02274 0.02293 0.02398 Eigenvalues --- 0.02443 0.02499 0.03192 0.04539 0.04763 Eigenvalues --- 0.04875 0.05012 0.05421 0.05540 0.05597 Eigenvalues --- 0.05739 0.05886 0.06363 0.06732 0.07311 Eigenvalues --- 0.07402 0.08511 0.08636 0.09792 0.12680 Eigenvalues --- 0.14981 0.15360 0.15779 0.15885 0.15955 Eigenvalues --- 0.15978 0.16001 0.16001 0.16008 0.16009 Eigenvalues --- 0.16024 0.16052 0.16139 0.16865 0.18055 Eigenvalues --- 0.19059 0.19425 0.20703 0.21642 0.22100 Eigenvalues --- 0.22215 0.22882 0.23093 0.23463 0.23831 Eigenvalues --- 0.24251 0.24525 0.24783 0.24919 0.25003 Eigenvalues --- 0.25075 0.25322 0.25738 0.26133 0.26661 Eigenvalues --- 0.27479 0.28263 0.29520 0.29902 0.30677 Eigenvalues --- 0.32449 0.33461 0.34458 0.34502 0.34556 Eigenvalues --- 0.34693 0.34693 0.34820 0.34917 0.35343 Eigenvalues --- 0.35419 0.35456 0.35476 0.35495 0.35517 Eigenvalues --- 0.35665 0.35888 0.35982 0.36516 0.36861 Eigenvalues --- 0.39670 0.40786 0.41310 0.41967 0.42435 Eigenvalues --- 0.42956 0.43921 0.45504 0.45792 0.46746 Eigenvalues --- 0.46898 0.46985 0.47326 0.47681 0.47765 Eigenvalues --- 0.48094 0.48515 0.49317 0.51172 0.51935 Eigenvalues --- 0.52678 0.54013 0.54338 0.56566 0.59547 Eigenvalues --- 0.62711 0.68084 1.26533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-1.84503592D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.02238602D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001899 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 -0.00000 0.00000 -0.00000 -0.00000 3.27903 R2 3.23777 -0.00000 0.00000 -0.00000 -0.00000 3.23777 R3 2.55707 0.00000 0.00000 -0.00000 -0.00000 2.55707 R4 2.53667 0.00000 0.00000 0.00000 0.00000 2.53667 R5 2.64916 0.00000 0.00000 0.00000 0.00000 2.64916 R6 1.84578 0.00000 0.00000 -0.00000 -0.00000 1.84578 R7 2.54818 -0.00000 0.00000 -0.00000 -0.00000 2.54818 R8 2.54156 0.00000 0.00000 -0.00000 -0.00000 2.54156 R9 2.72919 0.00000 0.00000 0.00000 0.00000 2.72919 R10 2.49586 0.00000 0.00000 0.00000 0.00000 2.49586 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49618 0.00000 0.00000 0.00000 0.00000 2.49618 R13 2.46433 -0.00000 0.00000 0.00000 0.00000 2.46433 R14 2.60306 0.00000 0.00000 -0.00000 -0.00000 2.60306 R15 2.19649 -0.00000 0.00000 0.00000 0.00000 2.19649 R16 2.04433 -0.00000 0.00000 -0.00000 -0.00000 2.04433 R17 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R18 2.93360 -0.00000 0.00000 0.00000 0.00000 2.93360 R19 2.06229 0.00000 0.00000 -0.00000 -0.00000 2.06229 R20 2.06255 -0.00000 0.00000 -0.00000 -0.00000 2.06255 R21 2.95554 -0.00000 0.00000 -0.00000 -0.00000 2.95554 R22 2.87914 -0.00000 0.00000 -0.00000 -0.00000 2.87914 R23 2.89676 -0.00000 0.00000 0.00000 0.00000 2.89676 R24 2.84058 -0.00000 0.00000 0.00000 0.00000 2.84058 R25 2.06661 -0.00000 0.00000 0.00000 0.00000 2.06661 R26 2.06442 -0.00000 0.00000 0.00000 0.00000 2.06442 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06500 -0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59094 0.00000 0.00000 0.00000 0.00000 2.59095 R30 2.04201 -0.00000 0.00000 -0.00000 -0.00000 2.04201 R31 2.77577 0.00000 0.00000 0.00000 0.00000 2.77577 R32 2.70034 -0.00000 0.00000 -0.00000 -0.00000 2.70034 R33 2.64985 0.00000 0.00000 0.00000 0.00000 2.64985 R34 2.64868 0.00000 0.00000 -0.00000 -0.00000 2.64868 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05052 -0.00000 0.00000 -0.00000 -0.00000 2.05052 R37 2.64918 -0.00000 0.00000 0.00000 0.00000 2.64918 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64725 -0.00000 0.00000 -0.00000 -0.00000 2.64725 R40 2.61851 0.00000 0.00000 0.00000 0.00000 2.61851 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 2.63625 -0.00000 0.00000 0.00000 0.00000 2.63625 R44 2.63798 -0.00000 0.00000 -0.00000 -0.00000 2.63798 R45 2.61936 -0.00000 0.00000 -0.00000 -0.00000 2.61936 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61876 0.00000 0.00000 0.00000 0.00000 2.61876 R48 2.62818 -0.00000 0.00000 -0.00000 -0.00000 2.62818 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61715 0.00000 0.00000 0.00000 0.00000 2.61715 R51 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56465 0.00000 0.00000 0.00000 0.00000 1.56465 A2 1.85758 0.00000 0.00000 0.00000 0.00000 1.85758 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.11036 0.00000 0.00000 -0.00000 -0.00000 2.11036 A5 2.25826 0.00000 0.00000 0.00000 0.00000 2.25826 A6 1.78747 0.00000 0.00000 0.00000 0.00000 1.78747 A7 1.78454 -0.00000 0.00000 0.00000 0.00000 1.78454 A8 1.96018 -0.00000 0.00000 0.00000 0.00000 1.96018 A9 2.01053 -0.00000 0.00000 -0.00000 -0.00000 2.01053 A10 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A11 2.15121 -0.00000 0.00000 0.00000 0.00000 2.15121 A12 1.92827 0.00000 0.00000 -0.00000 -0.00000 1.92827 A13 2.14580 -0.00000 0.00000 -0.00000 -0.00000 2.14580 A14 2.20906 0.00000 0.00000 0.00000 0.00000 2.20906 A15 1.96613 -0.00000 0.00000 -0.00000 -0.00000 1.96613 A16 1.90001 0.00000 0.00000 0.00000 0.00000 1.90001 A17 1.85811 0.00000 0.00000 -0.00000 -0.00000 1.85811 A18 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A19 1.91261 0.00000 0.00000 -0.00000 -0.00000 1.91261 A20 1.89580 -0.00000 0.00000 0.00000 0.00000 1.89580 A21 1.91772 -0.00000 0.00000 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2.09562 A59 2.09378 0.00000 0.00000 -0.00000 -0.00000 2.09378 A60 2.09023 0.00000 0.00000 -0.00000 -0.00000 2.09023 A61 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A62 2.09994 -0.00000 0.00000 -0.00000 -0.00000 2.09994 A63 2.10844 -0.00000 0.00000 0.00000 0.00000 2.10844 A64 2.08255 -0.00000 0.00000 0.00000 0.00000 2.08255 A65 2.09216 0.00000 0.00000 -0.00000 -0.00000 2.09216 A66 2.09985 0.00000 0.00000 0.00000 0.00000 2.09985 A67 2.14042 -0.00000 0.00000 -0.00000 -0.00000 2.14042 A68 2.04281 0.00000 0.00000 0.00000 0.00000 2.04281 A69 2.09460 0.00000 0.00000 0.00000 0.00000 2.09460 A70 2.08652 0.00000 0.00000 0.00000 0.00000 2.08652 A71 2.10207 -0.00000 0.00000 -0.00000 -0.00000 2.10207 A72 2.07032 -0.00000 0.00000 -0.00000 -0.00000 2.07032 A73 2.07625 0.00000 0.00000 0.00000 0.00000 2.07626 A74 2.13661 0.00000 0.00000 -0.00000 -0.00000 2.13661 A75 2.06268 -0.00000 0.00000 0.00000 0.00000 2.06268 A76 2.10028 0.00000 0.00000 0.00000 0.00000 2.10028 A77 2.12022 -0.00000 0.00000 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0.00106 D121 3.13842 0.00000 0.00000 0.00000 0.00000 3.13842 D122 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D123 -0.00389 0.00000 0.00000 0.00000 0.00000 -0.00389 D124 3.14058 -0.00000 0.00000 -0.00000 -0.00000 3.14058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000112 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-7.549092D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963930 7.975234 6.692538 2 9 0 -2.001262 10.812197 2.800646 3 9 0 2.380787 9.369808 -0.041611 4 8 0 1.081694 8.427957 4.472777 5 7 0 1.113063 11.199951 5.092890 6 7 0 2.115472 10.928005 5.952835 7 7 0 2.702499 12.609287 4.559577 8 7 0 -0.488441 7.381190 6.490048 9 7 0 3.763521 4.213867 11.973991 10 6 0 3.041953 11.797871 5.593184 11 6 0 1.480435 12.199209 4.271079 12 6 0 -0.110829 10.433501 5.113687 13 6 0 -0.055748 9.193711 4.181044 14 6 0 -1.351872 8.340595 4.376922 15 6 0 -1.362352 7.116077 3.454840 16 6 0 -1.474214 7.892842 5.806630 17 6 0 -2.183561 7.277737 8.049043 18 6 0 -0.863940 7.032998 7.768804 19 6 0 2.979741 4.694533 11.262892 20 6 0 0.123598 6.439556 8.679948 21 6 0 -0.114774 6.363648 10.059694 22 6 0 0.815692 5.790160 10.909669 23 6 0 2.015254 5.284745 10.389202 24 6 0 2.268879 5.362437 9.013683 25 6 0 1.328765 5.935268 8.172202 26 6 0 0.065413 9.648017 2.731832 27 6 0 1.181925 9.294127 1.974003 28 6 0 1.294464 9.726220 0.661786 29 6 0 0.328216 10.510800 0.052514 30 6 0 -0.790364 10.871020 0.796337 31 6 0 -0.900857 10.438657 2.107409 32 1 0 3.995473 11.851800 6.101326 33 1 0 0.834204 12.593222 3.499013 34 1 0 0.907116 7.988422 5.327388 35 1 0 -2.211778 8.973384 4.140055 36 1 0 -2.733604 7.070141 8.955698 37 1 0 -1.028479 6.771450 10.479521 38 1 0 0.624278 5.738269 11.976020 39 1 0 3.197561 4.971629 8.611800 40 1 0 1.519909 5.989501 7.106329 41 1 0 1.956951 8.682329 2.418510 42 1 0 0.450732 10.829925 -0.976326 43 1 0 -1.578966 11.482783 0.372260 44 1 0 -0.940221 11.085500 4.834442 45 1 0 -0.254946 10.108842 6.145721 46 1 0 -0.479323 6.499205 3.636942 47 1 0 -2.254902 6.511470 3.634827 48 1 0 -1.362593 7.423915 2.406345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911406 0.000000 3 F 8.709742 5.418604 0.000000 4 O 4.636741 4.240900 4.791079 0.000000 5 N 5.438707 3.886354 5.596396 2.840682 0.000000 6 N 5.921684 5.186251 6.199335 3.083748 1.348438 7 N 7.624459 5.333736 5.636369 4.485316 2.190196 8 N 2.553808 5.260430 7.406055 2.762323 4.370332 9 N 9.343459 12.685461 13.148018 9.012156 10.157748 10 C 7.203593 5.848405 6.171188 4.056384 2.080486 11 C 6.592254 4.025940 5.235976 3.797633 1.344936 12 C 4.083629 3.011196 5.823804 2.419728 1.444226 13 C 4.031106 2.882710 4.878374 1.401878 2.494510 14 C 2.845048 3.002527 5.874986 2.437019 3.842451 15 C 3.712935 3.807555 5.596031 2.954756 5.048654 16 C 1.735187 4.223311 7.158519 2.932265 4.259154 17 C 1.713355 6.330190 9.522013 4.977406 5.915262 18 C 2.540889 6.344953 8.774481 4.073720 5.332218 19 C 8.184031 11.569174 12.247805 7.977887 9.158268 20 C 3.980067 7.628972 9.473483 4.750997 6.042134 21 C 4.696024 8.720217 10.830568 6.075076 7.040351 22 C 6.069949 9.945468 11.627293 6.961487 7.949163 23 C 6.759906 10.211332 11.208177 6.764274 7.990903 24 C 6.292592 9.302462 9.903025 5.605947 7.126366 25 C 4.977761 7.982927 8.964906 4.467693 6.102915 26 C 5.259497 2.373014 3.623582 2.356324 3.013413 27 C 6.418112 3.622230 2.346423 2.646539 3.655730 28 C 7.587479 4.076257 1.342347 4.031676 4.673272 29 C 7.833086 3.615181 2.350270 4.944157 5.147456 30 C 6.919187 2.342432 3.607214 4.794723 4.710795 31 C 5.598940 1.353145 4.065700 3.683530 3.680834 32 H 7.988152 6.923589 6.819324 4.781734 3.122521 33 H 6.778660 3.420473 5.031733 4.284728 2.135278 34 H 4.104730 4.776692 5.736383 0.976743 3.226658 35 H 2.842042 2.284637 6.223756 3.354870 4.113400 36 H 2.448293 7.240440 10.601747 6.041253 6.839112 37 H 4.419989 8.731498 11.360844 6.578587 7.294766 38 H 6.767159 10.808593 12.676627 7.983878 8.800361 39 H 7.118228 9.742150 9.741285 5.792633 7.451164 40 H 4.921298 7.361790 7.953656 3.615757 5.600737 41 H 6.556094 4.511077 2.589297 2.247397 3.768671 42 H 8.866829 4.503122 2.594368 5.988346 6.116452 43 H 7.359819 2.554423 4.507282 5.764140 5.441631 44 H 4.149900 2.310158 6.143988 3.358791 2.072647 45 H 3.491401 3.838470 6.765822 2.722264 2.042161 46 H 4.205781 4.649471 5.472874 2.618297 5.172280 47 H 3.463369 4.388215 6.570838 3.938014 5.954073 48 H 4.608653 3.470421 4.877692 3.354516 5.254030 6 7 8 9 10 6 N 0.000000 7 N 2.261078 0.000000 8 N 4.432703 6.421979 0.000000 9 N 9.167881 11.250883 7.627893 0.000000 10 C 1.320751 1.357191 5.724956 9.937428 0.000000 11 C 2.201712 1.320922 5.658057 11.327534 2.085035 12 C 2.430045 3.599430 3.369505 10.037839 3.468639 13 C 3.295635 4.406514 2.967146 10.005783 4.286203 14 C 4.604418 5.890078 2.476141 10.045526 5.721691 15 C 5.732890 6.922341 3.169620 10.357284 6.774187 16 C 4.703130 6.422221 1.304069 8.888479 5.974159 17 C 6.016662 8.029656 2.305341 7.756307 7.332724 18 C 5.229313 7.356196 1.377481 6.858899 6.534014 19 C 8.234065 10.375674 6.482781 1.162331 9.088832 20 C 5.617017 7.854538 2.461083 5.390125 6.837869 21 C 6.532507 8.786143 3.730602 4.829831 7.710085 22 C 7.256520 9.507060 4.874955 3.508159 8.325494 23 C 7.178982 9.386466 5.085958 2.591288 8.153325 24 C 6.353571 8.517271 4.248165 3.509501 7.328865 25 C 5.520138 7.712375 2.867503 4.831652 6.629967 26 C 4.026905 4.366233 4.423737 11.341229 4.654997 27 C 4.401382 4.470751 5.181131 11.509711 4.777752 28 C 5.487580 5.048505 6.530433 12.823738 5.627090 29 C 6.179169 5.509490 7.204390 13.913098 6.302377 30 C 5.919171 5.420667 6.684939 13.783885 6.209303 31 C 4.911721 4.869182 5.359638 12.563991 5.435425 32 H 2.099964 2.150013 6.343733 9.637428 1.081812 33 H 3.230454 2.148390 6.153126 12.272723 3.145201 34 H 3.239206 5.016505 1.915226 8.159881 4.374938 35 H 5.082500 6.127471 3.320759 10.942018 6.139300 36 H 6.885771 8.919598 3.349169 7.712394 8.186268 37 H 6.903062 9.112973 4.071771 5.633644 8.106147 38 H 8.089239 10.321507 5.833800 3.489793 9.127131 39 H 6.612067 8.660220 4.888192 3.492684 7.465510 40 H 5.106277 7.190690 2.519935 5.646309 6.192204 41 H 4.190423 4.534425 4.924462 10.702246 4.578471 42 H 7.127008 6.235608 8.277836 14.915009 7.128100 43 H 6.715613 6.093732 7.445780 14.696239 6.979270 44 H 3.257739 3.958142 4.082530 10.968942 4.115929 45 H 2.515376 4.185040 2.759197 9.212358 3.745352 46 H 5.631215 6.950420 2.986334 9.629688 6.655984 47 H 6.631675 7.912923 3.468297 10.537650 7.735494 48 H 6.078911 6.931771 4.176433 11.319068 6.977640 11 12 13 14 15 11 C 0.000000 12 C 2.521872 0.000000 13 C 3.376534 1.552397 0.000000 14 C 4.787700 2.542295 1.564006 0.000000 15 C 5.880979 3.914509 2.559521 1.532902 0.000000 16 C 5.443590 2.965457 2.519293 1.503169 2.479273 17 C 7.205468 4.782403 4.812480 3.912269 4.669820 18 C 6.664827 4.379525 4.265428 3.667799 4.343455 19 C 10.365979 8.961032 8.922408 8.914775 9.256528 20 C 7.379210 5.359550 5.278037 4.930212 5.474256 21 C 8.372964 6.405209 6.524666 6.142689 6.763630 22 C 9.251415 7.484148 7.590650 7.340288 7.878858 23 C 9.248096 7.672091 7.623011 7.538121 7.927633 24 C 8.357953 6.825589 6.590671 6.593846 6.867447 25 C 7.380970 5.626815 5.335135 5.232166 5.557870 26 C 3.298507 2.514215 1.523577 2.534634 2.995325 27 C 3.715531 3.581480 2.532380 3.619858 3.661984 28 C 4.379184 4.721707 3.806811 4.767104 4.655391 29 C 4.687710 5.080768 4.350507 5.121815 5.094898 30 C 4.358261 4.392345 3.848281 4.420286 4.636206 31 C 3.667638 3.108356 2.562043 3.123455 3.614980 32 H 3.129842 4.455190 5.212035 6.625423 7.624778 33 H 1.081178 2.857386 3.579644 4.861531 5.901349 34 H 4.378951 2.657121 1.921961 2.475972 3.068860 35 H 4.904646 2.737497 2.167646 1.093602 2.154212 36 H 8.124723 5.740400 5.871779 4.948578 5.669381 37 H 8.619743 6.560859 6.817945 6.309398 7.041049 38 H 10.091723 8.347287 8.553606 8.271854 8.857515 39 H 8.603970 7.281091 6.931204 7.069756 7.210111 40 H 6.826469 5.136056 4.615946 4.606998 4.786437 41 H 4.003440 3.821819 2.723783 3.860112 3.813777 42 H 5.520008 6.128683 5.434352 6.172796 6.059305 43 H 5.007393 5.073218 4.697539 5.095315 5.349517 44 H 2.723473 1.091316 2.188170 2.813056 4.223483 45 H 3.300829 1.091452 2.176489 2.731043 4.174186 46 H 6.060761 4.218441 2.781335 2.167862 1.092443 47 H 6.834321 4.708121 3.511275 2.170683 1.092973 48 H 5.862037 4.237242 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735482 6.607681 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719646 3.026244 2.501491 3.716134 1.402242 22 C 5.975445 4.403587 3.772379 2.451178 2.423296 23 C 6.322857 5.203691 4.267626 1.428957 2.798839 24 C 5.540657 4.941975 3.762320 2.451604 2.423591 25 C 4.157489 3.762157 2.485095 3.717191 1.401621 26 C 3.860761 6.240901 5.750922 10.286364 6.758527 27 C 4.869056 7.231766 6.548128 10.520070 7.364668 28 C 6.123420 8.524276 7.900750 11.855019 8.744370 29 C 6.573607 8.983663 8.547366 12.904732 9.541987 30 C 5.868580 8.213064 7.959341 12.724443 9.089803 31 C 4.527047 6.851260 6.606911 11.483765 7.761481 32 H 6.758525 7.930707 7.043808 8.882564 7.136743 33 H 5.722540 7.619978 7.213245 11.281419 8.075559 34 H 2.430955 4.179086 3.163856 7.097583 3.775255 35 H 2.118737 4.261010 4.330079 9.797716 5.699552 36 H 3.489918 1.080586 2.214891 6.603708 2.938924 37 H 4.826189 2.738204 2.728272 4.581821 2.162382 38 H 6.863470 5.067057 4.646696 2.673227 3.406842 39 H 6.182875 5.881437 4.632027 2.674419 3.407154 40 H 3.778452 4.032859 2.685236 4.591847 2.151397 41 H 4.886261 7.128788 6.269239 9.755599 6.899045 42 H 7.638087 10.050613 9.624049 13.922549 10.612539 43 H 6.513910 8.773878 8.661449 13.618663 9.866638 44 H 3.379847 5.136011 5.003905 9.876007 6.124086 45 H 2.551911 3.918845 3.530734 8.121784 4.475406 46 H 2.763979 4.793451 4.183915 8.566042 5.079270 47 H 2.689683 4.480799 4.392782 9.428156 5.578144 48 H 3.434282 5.703981 5.399762 10.234442 6.521949 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426822 1.400862 0.000000 25 C 2.414528 2.788911 2.410298 1.385655 0.000000 26 C 8.032254 9.073202 9.026369 7.917266 6.706578 27 C 8.697559 9.605105 9.358694 8.136138 7.051324 28 C 10.080353 10.988216 10.717689 9.473450 8.413016 29 C 10.841529 11.849046 11.704908 10.515434 9.373682 30 C 10.323885 11.431274 11.449935 10.355106 9.124458 31 C 8.970087 10.101230 10.181091 9.138482 7.876131 32 H 7.917235 8.365085 8.089089 7.319479 6.812137 33 H 9.096740 10.059812 10.113527 9.206200 8.149333 34 H 5.106748 6.000215 5.844639 4.726411 3.533581 35 H 6.800755 8.070078 8.397957 7.541052 6.166344 36 H 2.928516 4.248983 5.272022 5.286251 4.290064 37 H 1.085087 2.132821 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158354 3.409018 3.873519 39 H 3.873716 3.409324 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394009 2.142933 1.084233 41 H 8.249607 9.042505 8.664809 7.390215 6.406710 42 H 11.918941 12.915468 12.742526 11.532534 10.412693 43 H 11.054219 12.213817 12.315567 11.266708 10.003445 44 H 7.090875 8.248166 8.557976 7.779320 6.543228 45 H 5.418976 6.518625 6.814165 6.092885 4.902396 46 H 6.434517 7.421076 7.300057 6.144444 4.914854 47 H 6.773546 7.929197 8.084595 7.121585 5.810547 48 H 7.826555 8.928639 8.928152 7.816277 6.534874 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395956 2.380279 2.723385 2.395500 1.384939 32 H 5.626324 5.611821 6.434449 7.199665 7.211731 33 H 3.139082 3.651108 4.059728 4.058431 3.593000 34 H 3.193685 3.609096 4.993778 5.875526 5.632160 35 H 2.761127 4.038796 4.995883 5.052050 4.099011 36 H 7.294960 8.307921 9.595262 10.023949 9.208585 37 H 8.336541 9.142955 10.512594 11.160010 10.517947 38 H 10.052535 10.629932 12.015190 12.846583 12.382716 39 H 8.139593 8.173563 9.456777 10.591361 10.572975 40 H 5.885280 6.113556 7.452921 8.462777 8.305576 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411440 3.870182 3.380227 2.164331 1.084429 44 H 2.738362 3.986807 4.924684 4.980567 4.046572 45 H 3.459715 4.486824 5.711446 6.134234 5.429871 46 H 3.321291 3.651945 4.734078 5.439957 5.222887 47 H 4.004646 4.723695 5.636629 5.958196 5.404403 48 H 2.663038 3.187347 3.924799 4.234172 3.847350 31 32 33 34 35 31 C 0.000000 32 H 6.474750 0.000000 33 H 3.096635 4.161173 0.000000 34 H 4.431781 5.006258 4.955043 0.000000 35 H 2.827930 7.117712 4.774114 3.479570 0.000000 36 H 7.848880 8.734539 8.544536 5.221371 5.204330 37 H 9.140949 8.379656 9.278476 5.636668 6.814509 38 H 11.036719 9.124267 10.903857 7.024778 8.939325 39 H 9.433585 7.367218 9.477063 5.013436 8.079077 40 H 7.116481 6.442437 7.555928 2.745147 5.623863 41 H 3.368759 5.269180 4.209885 3.169421 4.519594 42 H 3.389588 7.981389 4.825445 6.929591 6.059130 43 H 2.135596 8.002045 4.102809 6.553201 4.570975 44 H 2.802974 5.152988 2.684247 3.639717 2.561263 45 H 4.102919 4.594120 3.789915 2.552693 3.023434 46 H 4.246933 7.399139 6.235496 2.645295 3.062039 47 H 4.425973 8.583119 6.822662 3.878725 2.513590 48 H 3.064512 7.871970 5.722025 3.742023 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306231 0.000000 38 H 4.708673 2.457352 0.000000 39 H 6.300851 4.958543 4.304358 0.000000 40 H 4.762386 4.299319 4.957738 2.473261 0.000000 41 H 8.205808 8.805916 10.089079 7.325657 5.423834 42 H 11.086978 12.243190 13.918274 11.567059 9.481675 43 H 9.720082 11.164963 13.133962 11.536912 9.226422 44 H 6.026946 7.105331 9.057741 8.292713 6.097780 45 H 4.824253 5.524342 7.339436 6.662755 4.587140 46 H 5.804904 6.869976 8.446134 6.371983 4.036505 47 H 5.371493 6.958559 8.857936 7.541268 5.154899 48 H 6.700660 8.106387 9.918051 8.081854 5.697035 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953017 2.522812 0.000000 44 H 4.472758 5.980393 4.525140 0.000000 45 H 4.562843 7.193157 6.080591 1.772827 0.000000 46 H 3.490850 6.395497 6.058333 4.762408 4.401567 47 H 4.892010 6.872571 5.984578 4.908076 4.821359 48 H 3.550087 5.131424 4.545187 4.413758 4.734833 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305668 0.0724292 0.0656209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9870257796 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= -0.000015 -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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2284. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 1351 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2284. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2207 1156. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 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 -0.000000029 0.000000033 -0.000000042 2 9 0.000000202 0.000000697 0.000000399 3 9 0.000000093 0.000000866 0.000000182 4 8 0.000000012 0.000000117 -0.000000147 5 7 0.000000146 0.000000017 0.000000427 6 7 0.000000284 -0.000000277 0.000000655 7 7 0.000000181 -0.000000066 0.000000770 8 7 -0.000000074 -0.000000102 -0.000000287 9 7 -0.000000390 -0.000001526 -0.000000749 10 6 0.000000301 -0.000000307 0.000000507 11 6 0.000000392 0.000000241 0.000000705 12 6 0.000000273 0.000000061 0.000000297 13 6 0.000000152 0.000000322 0.000000189 14 6 0.000000029 0.000000257 -0.000000031 15 6 -0.000000147 0.000000511 -0.000000249 16 6 -0.000000161 0.000000088 -0.000000205 17 6 -0.000000123 -0.000000193 -0.000000372 18 6 -0.000000218 -0.000000422 -0.000000035 19 6 -0.000000540 -0.000001207 -0.000000857 20 6 -0.000000197 -0.000000544 -0.000000422 21 6 -0.000000224 -0.000000817 -0.000000437 22 6 -0.000000123 -0.000001094 -0.000000562 23 6 -0.000000281 -0.000001093 -0.000000477 24 6 -0.000000383 -0.000000822 -0.000000519 25 6 -0.000000174 -0.000000628 -0.000000442 26 6 0.000000152 0.000000533 0.000000183 27 6 0.000000141 0.000000546 0.000000132 28 6 0.000000115 0.000000825 0.000000187 29 6 0.000000241 0.000001009 0.000000382 30 6 0.000000251 0.000000949 0.000000450 31 6 0.000000118 0.000000779 0.000000254 32 1 0.000000281 -0.000000442 0.000000658 33 1 0.000000379 0.000000323 0.000000808 34 1 -0.000000078 -0.000000050 0.000000016 35 1 0.000000066 0.000000498 0.000000063 36 1 -0.000000125 -0.000000402 -0.000000282 37 1 -0.000000189 -0.000000789 -0.000000330 38 1 -0.000000292 -0.000001213 -0.000000532 39 1 -0.000000352 -0.000000844 -0.000000639 40 1 -0.000000243 -0.000000433 -0.000000476 41 1 0.000000021 0.000000439 0.000000064 42 1 0.000000254 0.000001183 0.000000442 43 1 0.000000288 0.000001109 0.000000542 44 1 0.000000228 0.000000219 0.000000455 45 1 0.000000100 -0.000000046 0.000000339 46 1 -0.000000141 0.000000423 -0.000000383 47 1 -0.000000150 0.000000558 -0.000000404 48 1 -0.000000066 0.000000715 -0.000000229 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001526 RMS 0.000000481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000210 RMS 0.000000046 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= 9.55D-12 DEPred=-7.55D-12 R=-1.27D+00 Trust test=-1.27D+00 RLast= 6.16D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 -1 1 -1 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00204 0.00296 0.00325 0.00408 0.00725 Eigenvalues --- 0.00885 0.00960 0.01297 0.01417 0.01645 Eigenvalues --- 0.01804 0.01910 0.02040 0.02073 0.02078 Eigenvalues --- 0.02139 0.02150 0.02170 0.02185 0.02193 Eigenvalues --- 0.02201 0.02210 0.02220 0.02236 0.02240 Eigenvalues --- 0.02254 0.02262 0.02273 0.02295 0.02404 Eigenvalues --- 0.02442 0.02499 0.03197 0.04542 0.04761 Eigenvalues --- 0.04903 0.05008 0.05430 0.05546 0.05599 Eigenvalues --- 0.05721 0.05914 0.06396 0.06728 0.07302 Eigenvalues --- 0.07416 0.08508 0.08631 0.09794 0.12670 Eigenvalues --- 0.14963 0.15358 0.15814 0.15885 0.15955 Eigenvalues --- 0.15977 0.16001 0.16001 0.16008 0.16009 Eigenvalues --- 0.16025 0.16053 0.16138 0.16862 0.18179 Eigenvalues --- 0.19045 0.19428 0.20645 0.21731 0.22115 Eigenvalues --- 0.22255 0.22892 0.23085 0.23463 0.23827 Eigenvalues --- 0.24242 0.24534 0.24783 0.24918 0.25003 Eigenvalues --- 0.25077 0.25320 0.25736 0.26139 0.26652 Eigenvalues --- 0.27455 0.28268 0.29521 0.29876 0.30670 Eigenvalues --- 0.32464 0.33478 0.34457 0.34505 0.34555 Eigenvalues --- 0.34692 0.34699 0.34816 0.34913 0.35343 Eigenvalues --- 0.35419 0.35454 0.35475 0.35495 0.35518 Eigenvalues --- 0.35665 0.35889 0.35983 0.36510 0.36901 Eigenvalues --- 0.39699 0.40769 0.41280 0.41949 0.42441 Eigenvalues --- 0.42945 0.43958 0.45500 0.45828 0.46745 Eigenvalues --- 0.46910 0.46985 0.47441 0.47684 0.47784 Eigenvalues --- 0.48096 0.48518 0.49279 0.51254 0.51917 Eigenvalues --- 0.52678 0.54014 0.54349 0.56574 0.59525 Eigenvalues --- 0.62635 0.68115 1.26517 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-3.96660532D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.03812746D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002740 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 0.00000 0.00000 0.00000 0.00000 3.27903 R2 3.23777 -0.00000 0.00000 0.00000 0.00000 3.23777 R3 2.55707 0.00000 0.00000 0.00000 0.00000 2.55707 R4 2.53667 -0.00000 0.00000 -0.00000 -0.00000 2.53667 R5 2.64916 -0.00000 0.00000 -0.00000 -0.00000 2.64916 R6 1.84578 0.00000 0.00000 -0.00000 -0.00000 1.84578 R7 2.54818 0.00000 0.00000 0.00000 0.00000 2.54818 R8 2.54156 -0.00000 0.00000 0.00000 0.00000 2.54156 R9 2.72919 -0.00000 0.00000 -0.00000 -0.00000 2.72919 R10 2.49586 0.00000 0.00000 -0.00000 -0.00000 2.49586 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49618 -0.00000 0.00000 -0.00000 -0.00000 2.49618 R13 2.46433 0.00000 0.00000 0.00000 0.00000 2.46433 R14 2.60306 0.00000 0.00000 0.00000 0.00000 2.60306 R15 2.19649 0.00000 0.00000 0.00000 0.00000 2.19649 R16 2.04433 0.00000 0.00000 0.00000 0.00000 2.04433 R17 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R18 2.93360 0.00000 0.00000 -0.00000 -0.00000 2.93360 R19 2.06229 -0.00000 0.00000 0.00000 0.00000 2.06229 R20 2.06255 0.00000 0.00000 0.00000 0.00000 2.06255 R21 2.95554 0.00000 0.00000 0.00000 0.00000 2.95554 R22 2.87914 0.00000 0.00000 0.00000 0.00000 2.87914 R23 2.89676 -0.00000 0.00000 -0.00000 -0.00000 2.89676 R24 2.84058 0.00000 0.00000 -0.00000 -0.00000 2.84058 R25 2.06661 0.00000 0.00000 -0.00000 -0.00000 2.06661 R26 2.06442 0.00000 0.00000 0.00000 0.00000 2.06442 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59095 -0.00000 0.00000 -0.00000 -0.00000 2.59094 R30 2.04201 -0.00000 0.00000 0.00000 0.00000 2.04201 R31 2.77577 -0.00000 0.00000 -0.00000 -0.00000 2.77577 R32 2.70034 -0.00000 0.00000 -0.00000 -0.00000 2.70034 R33 2.64985 -0.00000 0.00000 -0.00000 -0.00000 2.64985 R34 2.64868 0.00000 0.00000 0.00000 0.00000 2.64868 R35 2.61651 -0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05052 0.00000 0.00000 0.00000 0.00000 2.05052 R37 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64725 -0.00000 0.00000 0.00000 0.00000 2.64725 R40 2.61851 -0.00000 0.00000 -0.00000 -0.00000 2.61851 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 2.63625 0.00000 0.00000 0.00000 0.00000 2.63625 R44 2.63798 0.00000 0.00000 0.00000 0.00000 2.63798 R45 2.61936 0.00000 0.00000 0.00000 0.00000 2.61936 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61876 -0.00000 0.00000 -0.00000 -0.00000 2.61876 R48 2.62818 -0.00000 0.00000 -0.00000 -0.00000 2.62818 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61715 -0.00000 0.00000 -0.00000 -0.00000 2.61715 R51 2.04927 -0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56465 0.00000 0.00000 -0.00000 -0.00000 1.56465 A2 1.85758 -0.00000 0.00000 0.00000 0.00000 1.85758 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.11036 0.00000 0.00000 0.00000 0.00000 2.11036 A5 2.25826 -0.00000 0.00000 -0.00000 -0.00000 2.25826 A6 1.78747 -0.00000 0.00000 -0.00000 -0.00000 1.78747 A7 1.78454 0.00000 0.00000 0.00000 0.00000 1.78454 A8 1.96018 0.00000 0.00000 -0.00000 -0.00000 1.96018 A9 2.01053 0.00000 0.00000 0.00000 0.00000 2.01053 A10 2.12142 -0.00000 0.00000 -0.00000 -0.00000 2.12142 A11 2.15121 -0.00000 0.00000 -0.00000 -0.00000 2.15121 A12 1.92827 -0.00000 0.00000 0.00000 0.00000 1.92827 A13 2.14580 -0.00000 0.00000 -0.00000 -0.00000 2.14580 A14 2.20906 0.00000 0.00000 0.00000 0.00000 2.20906 A15 1.96613 0.00000 0.00000 0.00000 0.00000 1.96613 A16 1.90001 -0.00000 0.00000 -0.00000 -0.00000 1.90001 A17 1.85811 -0.00000 0.00000 0.00000 0.00000 1.85811 A18 1.92877 -0.00000 0.00000 -0.00000 -0.00000 1.92877 A19 1.91261 -0.00000 0.00000 0.00000 0.00000 1.91261 A20 1.89580 0.00000 0.00000 -0.00000 -0.00000 1.89580 A21 1.91772 0.00000 0.00000 0.00000 0.00000 1.91772 A22 1.92664 0.00000 0.00000 -0.00000 -0.00000 1.92664 A23 1.87161 -0.00000 0.00000 0.00000 0.00000 1.87161 A24 1.90814 -0.00000 0.00000 -0.00000 -0.00000 1.90814 A25 1.91361 0.00000 0.00000 -0.00000 -0.00000 1.91361 A26 1.92589 0.00000 0.00000 0.00000 0.00000 1.92589 A27 1.94557 0.00000 0.00000 -0.00000 -0.00000 1.94557 A28 1.92735 -0.00000 0.00000 -0.00000 -0.00000 1.92735 A29 1.88481 -0.00000 0.00000 -0.00000 -0.00000 1.88481 A30 1.91094 0.00000 0.00000 0.00000 0.00000 1.91094 A31 1.90346 0.00000 0.00000 0.00000 0.00000 1.90346 A32 1.89059 -0.00000 0.00000 0.00000 0.00000 1.89059 A33 1.92333 -0.00000 0.00000 -0.00000 -0.00000 1.92333 A34 1.92668 0.00000 0.00000 0.00000 0.00000 1.92668 A35 1.93064 0.00000 0.00000 0.00000 0.00000 1.93064 A36 1.89681 0.00000 0.00000 0.00000 0.00000 1.89681 A37 1.89567 -0.00000 0.00000 -0.00000 -0.00000 1.89567 A38 1.88984 -0.00000 0.00000 0.00000 0.00000 1.88984 A39 1.98237 -0.00000 0.00000 -0.00000 -0.00000 1.98237 A40 2.14282 0.00000 0.00000 0.00000 0.00000 2.14282 A41 2.15772 -0.00000 0.00000 -0.00000 -0.00000 2.15772 A42 1.92753 0.00000 0.00000 -0.00000 -0.00000 1.92753 A43 2.10674 0.00000 0.00000 0.00000 0.00000 2.10675 A44 2.24865 -0.00000 0.00000 -0.00000 -0.00000 2.24865 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08828 -0.00000 0.00000 -0.00000 -0.00000 2.08828 A47 2.20485 0.00000 0.00000 0.00000 0.00000 2.20485 A48 2.11523 -0.00000 0.00000 -0.00000 -0.00000 2.11523 A49 2.09293 0.00000 0.00000 -0.00000 -0.00000 2.09293 A50 2.07503 -0.00000 0.00000 0.00000 0.00000 2.07503 A51 2.10856 -0.00000 0.00000 -0.00000 -0.00000 2.10856 A52 2.09844 0.00000 0.00000 -0.00000 -0.00000 2.09844 A53 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A54 2.09029 0.00000 0.00000 -0.00000 -0.00000 2.09029 A55 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A56 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A57 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A58 2.09562 -0.00000 0.00000 -0.00000 -0.00000 2.09562 A59 2.09378 0.00000 0.00000 0.00000 0.00000 2.09379 A60 2.09023 0.00000 0.00000 0.00000 0.00000 2.09023 A61 2.09301 -0.00000 0.00000 -0.00000 -0.00000 2.09301 A62 2.09994 -0.00000 0.00000 0.00000 0.00000 2.09994 A63 2.10844 -0.00000 0.00000 -0.00000 -0.00000 2.10844 A64 2.08255 0.00000 0.00000 -0.00000 -0.00000 2.08255 A65 2.09216 0.00000 0.00000 0.00000 0.00000 2.09216 A66 2.09985 -0.00000 0.00000 -0.00000 -0.00000 2.09985 A67 2.14042 0.00000 0.00000 0.00000 0.00000 2.14042 A68 2.04281 -0.00000 0.00000 -0.00000 -0.00000 2.04281 A69 2.09460 -0.00000 0.00000 0.00000 0.00000 2.09460 A70 2.08652 -0.00000 0.00000 -0.00000 -0.00000 2.08652 A71 2.10207 0.00000 0.00000 0.00000 0.00000 2.10207 A72 2.07032 0.00000 0.00000 0.00000 0.00000 2.07032 A73 2.07626 -0.00000 0.00000 -0.00000 -0.00000 2.07626 A74 2.13661 0.00000 0.00000 0.00000 0.00000 2.13661 A75 2.06268 0.00000 0.00000 -0.00000 -0.00000 2.06268 A76 2.10028 -0.00000 0.00000 -0.00000 -0.00000 2.10028 A77 2.12022 0.00000 0.00000 0.00000 0.00000 2.12022 A78 2.08244 0.00000 0.00000 0.00000 0.00000 2.08244 A79 2.11981 0.00000 0.00000 0.00000 0.00000 2.11981 A80 2.08094 -0.00000 0.00000 -0.00000 -0.00000 2.08094 A81 2.08299 0.00000 0.00000 0.00000 0.00000 2.08299 A82 2.05295 -0.00000 0.00000 -0.00000 -0.00000 2.05295 A83 2.14724 -0.00000 0.00000 0.00000 0.00000 2.14724 A84 3.14101 -0.00000 0.00000 0.00000 0.00000 3.14101 A85 3.14243 -0.00000 0.00000 -0.00000 -0.00000 3.14243 D1 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D2 3.11764 0.00000 0.00000 0.00001 0.00001 3.11764 D3 0.00680 -0.00000 0.00000 -0.00000 -0.00000 0.00680 D4 -3.11241 -0.00000 0.00000 0.00000 0.00000 -3.11240 D5 1.26821 -0.00000 0.00000 -0.00000 -0.00000 1.26821 D6 -0.83759 0.00000 0.00000 -0.00000 -0.00000 -0.83759 D7 -2.93621 -0.00000 0.00000 -0.00000 -0.00000 -2.93621 D8 0.00279 -0.00000 0.00000 -0.00000 -0.00000 0.00279 D9 3.11014 -0.00000 0.00000 0.00000 0.00000 3.11014 D10 -0.00386 0.00000 0.00000 0.00000 0.00000 -0.00386 D11 -3.13549 0.00000 0.00000 0.00000 0.00000 -3.13549 D12 -3.10744 0.00000 0.00000 -0.00000 -0.00000 -3.10744 D13 0.04412 0.00000 0.00000 -0.00000 -0.00000 0.04412 D14 -1.56807 0.00000 0.00000 0.00002 0.00002 -1.56805 D15 2.56939 0.00000 0.00000 0.00002 0.00002 2.56941 D16 0.52869 0.00000 0.00000 0.00002 0.00002 0.52871 D17 1.53180 0.00000 0.00000 0.00002 0.00002 1.53182 D18 -0.61393 0.00000 0.00000 0.00002 0.00002 -0.61390 D19 -2.65463 0.00000 0.00000 0.00002 0.00002 -2.65461 D20 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D21 3.13317 0.00000 0.00000 0.00000 0.00000 3.13317 D22 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D23 -3.13523 0.00000 0.00000 0.00000 0.00000 -3.13523 D24 0.00303 0.00000 0.00000 -0.00000 -0.00000 0.00303 D25 3.13421 0.00000 0.00000 -0.00000 -0.00000 3.13421 D26 -0.00791 -0.00000 0.00000 -0.00000 -0.00000 -0.00791 D27 -3.12469 -0.00000 0.00000 -0.00001 -0.00001 -3.12470 D28 0.01347 -0.00000 0.00000 0.00000 0.00000 0.01347 D29 3.14091 0.00000 0.00000 0.00000 0.00000 3.14091 D30 0.92021 0.00000 0.00000 0.00001 0.00001 0.92021 D31 3.03714 0.00000 0.00000 0.00001 0.00001 3.03715 D32 -1.13261 0.00000 0.00000 0.00001 0.00001 -1.13261 D33 3.04976 0.00000 0.00000 0.00001 0.00001 3.04977 D34 -1.11649 0.00000 0.00000 0.00001 0.00001 -1.11648 D35 0.99694 0.00000 0.00000 0.00001 0.00001 0.99695 D36 -1.14485 0.00000 0.00000 0.00001 0.00001 -1.14484 D37 0.97209 -0.00000 0.00000 0.00000 0.00000 0.97209 D38 3.08552 -0.00000 0.00000 0.00000 0.00000 3.08552 D39 -1.05116 -0.00000 0.00000 0.00000 0.00000 -1.05116 D40 1.07717 0.00000 0.00000 0.00000 0.00000 1.07717 D41 3.14143 -0.00000 0.00000 0.00000 0.00000 3.14143 D42 3.12051 0.00000 0.00000 0.00000 0.00000 3.12051 D43 -1.03435 0.00000 0.00000 0.00000 0.00000 -1.03435 D44 1.02991 -0.00000 0.00000 0.00000 0.00000 1.02991 D45 1.01455 0.00000 0.00000 0.00000 0.00000 1.01455 D46 -3.14031 0.00000 0.00000 0.00000 0.00000 -3.14030 D47 -1.07605 -0.00000 0.00000 0.00000 0.00000 -1.07604 D48 -0.01355 -0.00000 0.00000 -0.00000 -0.00000 -0.01355 D49 -3.13893 -0.00000 0.00000 -0.00000 -0.00000 -3.13893 D50 2.06785 0.00000 0.00000 -0.00000 -0.00000 2.06785 D51 -1.05753 0.00000 0.00000 -0.00000 -0.00000 -1.05753 D52 -2.11265 -0.00000 0.00000 -0.00000 -0.00000 -2.11265 D53 1.04515 -0.00000 0.00000 -0.00000 -0.00000 1.04515 D54 1.00613 -0.00000 0.00000 -0.00000 -0.00000 1.00613 D55 3.10147 0.00000 0.00000 -0.00000 -0.00000 3.10147 D56 -1.09034 0.00000 0.00000 -0.00000 -0.00000 -1.09035 D57 -1.13166 -0.00000 0.00000 0.00000 0.00000 -1.13166 D58 0.96369 0.00000 0.00000 0.00000 0.00000 0.96369 D59 3.05506 0.00000 0.00000 0.00000 0.00000 3.05506 D60 3.08566 -0.00000 0.00000 -0.00000 -0.00000 3.08566 D61 -1.10218 -0.00000 0.00000 -0.00000 -0.00000 -1.10218 D62 0.98919 -0.00000 0.00000 -0.00000 -0.00000 0.98919 D63 2.36237 -0.00000 0.00000 -0.00001 -0.00001 2.36235 D64 -0.80628 -0.00000 0.00000 -0.00001 -0.00001 -0.80628 D65 -1.77221 -0.00000 0.00000 -0.00001 -0.00001 -1.77222 D66 1.34233 -0.00000 0.00000 -0.00001 -0.00001 1.34233 D67 0.30164 -0.00000 0.00000 -0.00001 -0.00001 0.30163 D68 -2.86700 0.00000 0.00000 -0.00001 -0.00001 -2.86701 D69 -0.01274 0.00000 0.00000 -0.00000 -0.00000 -0.01274 D70 -3.13907 0.00000 0.00000 0.00000 0.00000 -3.13907 D71 3.10414 0.00000 0.00000 -0.00000 -0.00000 3.10414 D72 -0.02219 -0.00000 0.00000 -0.00000 -0.00000 -0.02219 D73 2.87543 -0.00000 0.00000 -0.00003 -0.00003 2.87540 D74 -0.26761 -0.00000 0.00000 -0.00003 -0.00003 -0.26764 D75 -0.28220 -0.00000 0.00000 -0.00003 -0.00003 -0.28224 D76 2.85794 -0.00000 0.00000 -0.00003 -0.00003 2.85791 D77 3.12990 0.00000 0.00000 -0.00000 -0.00000 3.12990 D78 -0.03036 -0.00000 0.00000 -0.00000 -0.00000 -0.03036 D79 -0.01026 0.00000 0.00000 -0.00000 -0.00000 -0.01026 D80 3.11267 -0.00000 0.00000 -0.00000 -0.00000 3.11267 D81 -3.13300 0.00000 0.00000 0.00000 0.00000 -3.13300 D82 0.00040 -0.00000 0.00000 0.00000 0.00000 0.00040 D83 0.00718 0.00000 0.00000 0.00000 0.00000 0.00718 D84 3.14058 -0.00000 0.00000 0.00000 0.00000 3.14058 D85 0.00622 -0.00000 0.00000 -0.00000 -0.00000 0.00622 D86 3.13849 -0.00000 0.00000 -0.00000 -0.00000 3.13849 D87 -3.11695 0.00000 0.00000 0.00000 0.00000 -3.11695 D88 0.01532 0.00000 0.00000 0.00000 0.00000 0.01532 D89 3.13930 0.00000 0.00000 0.00000 0.00000 3.13930 D90 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D91 0.00699 0.00000 0.00000 0.00000 0.00000 0.00699 D92 -3.13128 0.00000 0.00000 0.00000 0.00000 -3.13128 D93 3.14085 0.00000 0.00000 0.00000 0.00000 3.14085 D94 0.00272 0.00000 0.00000 0.00000 0.00000 0.00273 D95 -0.00406 0.00000 0.00000 -0.00000 -0.00000 -0.00406 D96 3.14100 0.00000 0.00000 0.00000 0.00000 3.14100 D97 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00011 D98 -3.13346 0.00000 0.00000 -0.00000 -0.00000 -3.13346 D99 3.13801 -0.00000 0.00000 -0.00000 -0.00000 3.13801 D100 0.00466 0.00000 0.00000 -0.00000 -0.00000 0.00466 D101 -3.12612 0.00000 0.00000 0.00000 0.00000 -3.12612 D102 0.01441 0.00000 0.00000 -0.00000 -0.00000 0.01441 D103 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D104 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D105 -0.01260 -0.00000 0.00000 0.00000 0.00000 -0.01260 D106 3.12607 -0.00000 0.00000 -0.00000 -0.00000 3.12606 D107 -3.13848 -0.00000 0.00000 0.00000 0.00000 -3.13848 D108 0.00019 -0.00000 0.00000 0.00000 0.00000 0.00019 D109 3.14106 -0.00000 0.00000 -0.00000 -0.00000 3.14106 D110 -0.00037 -0.00000 0.00000 -0.00000 -0.00000 -0.00037 D111 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D112 -3.14090 0.00000 0.00000 0.00000 0.00000 -3.14090 D113 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14117 D114 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D115 0.00026 -0.00000 0.00000 0.00000 0.00000 0.00026 D116 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D117 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D120 0.00106 0.00000 0.00000 -0.00000 -0.00000 0.00106 D121 3.13842 -0.00000 0.00000 -0.00000 -0.00000 3.13842 D122 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D123 -0.00389 0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14058 0.00000 0.00000 0.00000 0.00000 3.14058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000163 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.520826D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963925 7.975241 6.692538 2 9 0 -2.001262 10.812188 2.800645 3 9 0 2.380801 9.369825 -0.041604 4 8 0 1.081698 8.427954 4.472778 5 7 0 1.113053 11.199955 5.092890 6 7 0 2.115477 10.928003 5.952816 7 7 0 2.702467 12.609316 4.559580 8 7 0 -0.488441 7.381180 6.490044 9 7 0 3.763513 4.213853 11.973990 10 6 0 3.041944 11.797886 5.593168 11 6 0 1.480404 12.199232 4.271092 12 6 0 -0.110831 10.433494 5.113690 13 6 0 -0.055744 9.193706 4.181044 14 6 0 -1.351867 8.340586 4.376918 15 6 0 -1.362341 7.116068 3.454837 16 6 0 -1.474212 7.892835 5.806627 17 6 0 -2.183557 7.277745 8.049045 18 6 0 -0.863938 7.032997 7.768803 19 6 0 2.979734 4.694522 11.262891 20 6 0 0.123598 6.439553 8.679948 21 6 0 -0.114755 6.363688 10.059699 22 6 0 0.815709 5.790197 10.909674 23 6 0 2.015249 5.284736 10.389202 24 6 0 2.268856 5.362387 9.013676 25 6 0 1.328745 5.935221 8.172195 26 6 0 0.065418 9.648016 2.731834 27 6 0 1.181933 9.294133 1.974007 28 6 0 1.294474 9.726230 0.661791 29 6 0 0.328225 10.510807 0.052519 30 6 0 -0.790359 10.871021 0.796340 31 6 0 -0.900854 10.438654 2.107410 32 1 0 3.995471 11.851815 6.101297 33 1 0 0.834157 12.593252 3.499043 34 1 0 0.907120 7.988417 5.327387 35 1 0 -2.211774 8.973373 4.140048 36 1 0 -2.733598 7.070155 8.955702 37 1 0 -1.028442 6.771527 10.479528 38 1 0 0.624311 5.738340 11.976030 39 1 0 3.197520 4.971543 8.611790 40 1 0 1.519873 5.989422 7.106318 41 1 0 1.956961 8.682337 2.418514 42 1 0 0.450743 10.829936 -0.976320 43 1 0 -1.578962 11.482782 0.372262 44 1 0 -0.940229 11.085487 4.834448 45 1 0 -0.254945 10.108832 6.145725 46 1 0 -0.479310 6.499200 3.636942 47 1 0 -2.254890 6.511459 3.634820 48 1 0 -1.362579 7.423906 2.406342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911397 0.000000 3 F 8.709743 5.418604 0.000000 4 O 4.636739 4.240901 4.791078 0.000000 5 N 5.438695 3.886349 5.596391 2.840689 0.000000 6 N 5.921683 5.186245 6.199306 3.083742 1.348438 7 N 7.624445 5.333722 5.636370 4.485334 2.190196 8 N 2.553808 5.260429 7.406058 2.762324 4.370339 9 N 9.343458 12.685461 13.148021 9.012157 10.157760 10 C 7.203589 5.848394 6.171162 4.056388 2.080486 11 C 6.592235 4.025928 5.235992 3.797655 1.344937 12 C 4.083615 3.011198 5.823803 2.419728 1.444226 13 C 4.031101 2.882711 4.878374 1.401877 2.494511 14 C 2.845049 3.002527 5.874988 2.437019 3.842451 15 C 3.712945 3.807557 5.596037 2.954754 5.048655 16 C 1.735187 4.223308 7.158521 2.932266 4.259155 17 C 1.713355 6.330183 9.522014 4.977404 5.915252 18 C 2.540889 6.344949 8.774483 4.073719 5.332217 19 C 8.184029 11.569173 12.247808 7.977888 9.158278 20 C 3.980067 7.628969 9.473485 4.750997 6.042137 21 C 4.696024 8.720202 10.830558 6.075062 7.040325 22 C 6.069950 9.945455 11.627284 6.961476 7.949142 23 C 6.759905 10.211330 11.208179 6.764274 7.990912 24 C 6.292590 9.302472 9.903040 5.605961 7.126404 25 C 4.977759 7.982938 8.964922 4.467711 6.102955 26 C 5.259494 2.373014 3.623582 2.356324 3.013410 27 C 6.418112 3.622230 2.346423 2.646539 3.655726 28 C 7.587479 4.076257 1.342347 4.031676 4.673266 29 C 7.833084 3.615181 2.350270 4.944157 5.147449 30 C 6.919182 2.342432 3.607214 4.794723 4.710787 31 C 5.598934 1.353145 4.065700 3.683530 3.680828 32 H 7.988153 6.923577 6.819286 4.781733 3.122521 33 H 6.778633 3.420460 5.031777 4.284758 2.135278 34 H 4.104729 4.776693 5.736383 0.976743 3.226666 35 H 2.842042 2.284635 6.223756 3.354869 4.113399 36 H 2.448294 7.240432 10.601749 6.041251 6.839099 37 H 4.419991 8.731470 11.360824 6.578563 7.294713 38 H 6.767160 10.808573 12.676611 7.983860 8.800324 39 H 7.118226 9.742170 9.741311 5.792659 7.451226 40 H 4.921294 7.361813 7.953686 3.615795 5.600808 41 H 6.556095 4.511077 2.589298 2.247397 3.768669 42 H 8.866827 4.503122 2.594367 5.988346 6.116444 43 H 7.359813 2.554423 4.507282 5.764140 5.441623 44 H 4.149877 2.310159 6.143990 3.358791 2.072646 45 H 3.491388 3.838475 6.765820 2.722263 2.042162 46 H 4.205791 4.649473 5.472881 2.618293 5.172282 47 H 3.463383 4.388217 6.570843 3.938012 5.954074 48 H 4.608661 3.470425 4.877697 3.354513 5.254031 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432715 6.421993 0.000000 9 N 9.167899 11.250916 7.627892 0.000000 10 C 1.320751 1.357191 5.724971 9.937460 0.000000 11 C 2.201712 1.320921 5.658067 11.327555 2.085035 12 C 2.430046 3.599429 3.369504 10.037838 3.468639 13 C 3.295628 4.406519 2.967147 10.005782 4.286201 14 C 4.604417 5.890080 2.476140 10.045524 5.721692 15 C 5.732885 6.922347 3.169617 10.357278 6.774186 16 C 4.703136 6.422225 1.304069 8.888478 5.974165 17 C 6.016664 8.029647 2.305341 7.756306 7.332725 18 C 5.229321 7.356201 1.377481 6.858898 6.534024 19 C 8.234083 10.375704 6.482780 1.162331 9.088862 20 C 5.617029 7.854551 2.461083 5.390124 6.837885 21 C 6.532487 8.786121 3.730598 4.829831 7.710068 22 C 7.256507 9.507047 4.874952 3.508159 8.325484 23 C 7.178999 9.386492 5.085957 2.591288 8.153352 24 C 6.353619 8.517334 4.248167 3.509500 7.328928 25 C 5.520187 7.712435 2.867506 4.831651 6.630028 26 C 4.026889 4.366232 4.423737 11.341230 4.654984 27 C 4.401359 4.470755 5.181133 11.509712 4.777734 28 C 5.487554 5.048503 6.530435 12.823740 5.627067 29 C 6.179145 5.509480 7.204391 13.913099 6.302352 30 C 5.919153 5.420653 6.684940 13.783886 6.209282 31 C 4.911707 4.869172 5.359638 12.563991 5.435409 32 H 2.099964 2.150013 6.343750 9.637468 1.081812 33 H 3.230455 2.148390 6.153134 12.272742 3.145201 34 H 3.239207 5.016524 1.915228 8.159880 4.374948 35 H 5.082501 6.127468 3.320759 10.942017 6.139298 36 H 6.885771 8.919585 3.349169 7.712391 8.186266 37 H 6.903017 9.112917 4.071764 5.633644 8.106099 38 H 8.089208 10.321471 5.833796 3.489793 9.127101 39 H 6.612139 8.660315 4.888196 3.492683 7.465604 40 H 5.106359 7.190786 2.519942 5.646308 6.192300 41 H 4.190398 4.534436 4.924465 10.702248 4.578456 42 H 7.126983 6.235596 8.277837 14.915011 7.128073 43 H 6.715597 6.093713 7.445779 14.696239 6.979249 44 H 3.257743 3.958136 4.082524 10.968938 4.115929 45 H 2.515384 4.185040 2.759196 9.212354 3.745357 46 H 5.631208 6.950431 2.986330 9.629680 6.655984 47 H 6.631672 7.912928 3.468294 10.537643 7.735495 48 H 6.078902 6.931776 4.176430 11.319062 6.977634 11 12 13 14 15 11 C 0.000000 12 C 2.521871 0.000000 13 C 3.376543 1.552397 0.000000 14 C 4.787704 2.542295 1.564006 0.000000 15 C 5.880988 3.914509 2.559521 1.532902 0.000000 16 C 5.443590 2.965454 2.519293 1.503169 2.479274 17 C 7.205453 4.782389 4.812475 3.912269 4.669827 18 C 6.664826 4.379517 4.265425 3.667798 4.343456 19 C 10.365998 8.961030 8.922407 8.914773 9.256523 20 C 7.379216 5.359544 5.278035 4.930211 5.474255 21 C 8.372937 6.405180 6.524650 6.142684 6.763634 22 C 9.251395 7.484124 7.590637 7.340284 7.878860 23 C 9.248112 7.672088 7.623010 7.538119 7.927629 24 C 8.358003 6.825608 6.590683 6.593848 6.867436 25 C 7.381019 5.626836 5.335150 5.232169 5.557860 26 C 3.298515 2.514215 1.523577 2.534635 2.995328 27 C 3.715546 3.581479 2.532380 3.619859 3.661988 28 C 4.379196 4.721706 3.806811 4.767106 4.655396 29 C 4.687714 5.080768 4.350507 5.121816 5.094903 30 C 4.358258 4.392346 3.848281 4.420287 4.636210 31 C 3.667635 3.108357 2.562043 3.123455 3.614983 32 H 3.129842 4.455190 5.212030 6.625423 7.624774 33 H 1.081178 2.857384 3.579660 4.861536 5.901364 34 H 4.378970 2.657121 1.921961 2.475972 3.068858 35 H 4.904642 2.737497 2.167647 1.093602 2.154212 36 H 8.124704 5.740384 5.871774 4.948579 5.669389 37 H 8.619685 6.560810 6.817917 6.309390 7.041057 38 H 10.091684 8.347252 8.553586 8.271848 8.857520 39 H 8.604048 7.281126 6.931226 7.069761 7.210096 40 H 6.826552 5.136101 4.615976 4.607004 4.786419 41 H 4.003461 3.821817 2.723782 3.860114 3.813780 42 H 5.520010 6.128683 5.434352 6.172797 6.059310 43 H 5.007384 5.073219 4.697539 5.095315 5.349521 44 H 2.723465 1.091316 2.188169 2.813051 4.223480 45 H 3.300826 1.091453 2.176489 2.731045 4.174187 46 H 6.060775 4.218439 2.781334 2.167862 1.092443 47 H 6.834327 4.708121 3.511275 2.170683 1.092973 48 H 5.862046 4.237243 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735481 6.607679 5.696572 0.000000 20 C 3.594579 2.534476 1.468873 4.227794 0.000000 21 C 4.719643 3.026247 2.501490 3.716134 1.402242 22 C 5.975443 4.403589 3.772379 2.451177 2.423296 23 C 6.322856 5.203690 4.267625 1.428957 2.798838 24 C 5.540658 4.941972 3.762319 2.451603 2.423591 25 C 4.157491 3.762153 2.485095 3.717190 1.401621 26 C 3.860761 6.240897 5.750920 10.286364 6.758526 27 C 4.869058 7.231765 6.548129 10.520071 7.364669 28 C 6.123422 8.524276 7.900751 11.855020 8.744371 29 C 6.573608 8.983661 8.547366 12.904733 9.541987 30 C 5.868580 8.213060 7.959340 12.724443 9.089802 31 C 4.527046 6.851255 6.606908 11.483765 7.761479 32 H 6.758534 7.930713 7.043823 8.882602 7.136765 33 H 5.722537 7.619956 7.213239 11.281435 8.075560 34 H 2.430956 4.179086 3.163856 7.097583 3.775255 35 H 2.118737 4.261009 4.330079 9.797715 5.699552 36 H 3.489918 1.080586 2.214890 6.603705 2.938923 37 H 4.826184 2.738211 2.728271 4.581821 2.162382 38 H 6.863467 5.067061 4.646696 2.673227 3.406842 39 H 6.182877 5.881432 4.632026 2.674418 3.407154 40 H 3.778455 4.032853 2.685236 4.591847 2.151397 41 H 4.886263 7.128789 6.269241 9.755600 6.899047 42 H 7.638088 10.050612 9.624048 13.922550 10.612539 43 H 6.513909 8.773873 8.661446 13.618663 9.866635 44 H 3.379837 5.135990 5.003892 9.876003 6.124075 45 H 2.551910 3.918829 3.530725 8.121779 4.475398 46 H 2.763979 4.793458 4.183916 8.566035 5.079268 47 H 2.689684 4.480810 4.392785 9.428150 5.578143 48 H 3.434282 5.703987 5.399763 10.234436 6.521948 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426822 1.400862 0.000000 25 C 2.414528 2.788912 2.410298 1.385654 0.000000 26 C 8.032240 9.073190 9.026369 7.917279 6.706592 27 C 8.697547 9.605095 9.358696 8.136153 7.051339 28 C 10.080341 10.988206 10.717691 9.473465 8.413031 29 C 10.841517 11.849035 11.704909 10.515447 9.373696 30 C 10.323871 11.431262 11.449935 10.355118 9.124471 31 C 8.970072 10.101218 10.181090 9.138494 7.876144 32 H 7.917224 8.365081 8.089124 7.319551 6.812205 33 H 9.096708 10.059789 10.113539 9.206246 8.149377 34 H 5.106735 6.000205 5.844639 4.726424 3.533598 35 H 6.800750 8.070074 8.397957 7.541055 6.166348 36 H 2.928522 4.248986 5.272019 5.286244 4.290056 37 H 1.085087 2.132822 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158353 3.409019 3.873519 39 H 3.873716 3.409324 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394010 2.142933 1.084233 41 H 8.249596 9.042495 8.664811 7.390231 6.406727 42 H 11.918929 12.915457 12.742527 11.532548 10.412706 43 H 11.054205 12.213804 12.315567 11.266719 10.003456 44 H 7.090842 8.248138 8.557969 7.779335 6.543243 45 H 5.418944 6.518598 6.814160 6.092903 4.902416 46 H 6.434522 7.421078 7.300052 6.144431 4.914840 47 H 6.773557 7.929205 8.084590 7.121568 5.810529 48 H 7.826557 8.928640 8.928147 7.816268 6.534866 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395957 2.380279 2.723385 2.395500 1.384939 32 H 5.626306 5.611796 6.434416 7.199633 7.211705 33 H 3.139106 3.651146 4.059767 4.058457 3.593012 34 H 3.193686 3.609097 4.993778 5.875526 5.632160 35 H 2.761126 4.038796 4.995882 5.052049 4.099009 36 H 7.294957 8.307920 9.595262 10.023947 9.208580 37 H 8.336515 9.142932 10.512572 11.159986 10.517922 38 H 10.052517 10.629914 12.015173 12.846565 12.382697 39 H 8.139616 8.173588 9.456802 10.591385 10.572998 40 H 5.885309 6.113587 7.452950 8.462804 8.305601 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411440 3.870182 3.380227 2.164331 1.084430 44 H 2.738363 3.986809 4.924686 4.980570 4.046575 45 H 3.459716 4.486823 5.711445 6.134234 5.429873 46 H 3.321294 3.651950 4.734085 5.439963 5.222891 47 H 4.004648 4.723699 5.636634 5.958201 5.404406 48 H 2.663041 3.187351 3.924804 4.234178 3.847356 31 32 33 34 35 31 C 0.000000 32 H 6.474732 0.000000 33 H 3.096643 4.161173 0.000000 34 H 4.431781 5.006265 4.955066 0.000000 35 H 2.827928 7.117711 4.774108 3.479571 0.000000 36 H 7.848875 8.734544 8.544507 5.221370 5.204331 37 H 9.140923 8.379614 9.278412 5.636646 6.814500 38 H 11.036700 9.124241 10.903814 7.024762 8.939319 39 H 9.433607 7.367322 9.477137 5.013458 8.079083 40 H 7.116507 6.442539 7.556005 2.745185 5.623870 41 H 3.368759 5.269156 4.209927 3.169421 4.519594 42 H 3.389588 7.981353 4.825471 6.929591 6.059129 43 H 2.135596 8.002020 4.102809 6.553201 4.570973 44 H 2.802977 5.152989 2.684233 3.639716 2.561258 45 H 4.102922 4.594126 3.789909 2.552692 3.023439 46 H 4.246936 7.399135 6.235519 2.645290 3.062039 47 H 4.425976 8.583118 6.822672 3.878723 2.513590 48 H 3.064516 7.871961 5.722044 3.742019 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306249 0.000000 38 H 4.708680 2.457353 0.000000 39 H 6.300842 4.958543 4.304358 0.000000 40 H 4.762375 4.299319 4.957738 2.473262 0.000000 41 H 8.205808 8.805894 10.089062 7.325684 5.423868 42 H 11.086976 12.243167 13.918256 11.567083 9.481701 43 H 9.720077 11.164937 13.133942 11.536933 9.226445 44 H 6.026923 7.105277 9.057702 8.292743 6.097817 45 H 4.824236 5.524288 7.339397 6.662788 4.587185 46 H 5.804913 6.869985 8.446140 6.371964 4.036481 47 H 5.371506 6.958580 8.857951 7.541243 5.154867 48 H 6.700668 8.106392 9.918054 8.081842 5.697021 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953017 2.522813 0.000000 44 H 4.472759 5.980396 4.525143 0.000000 45 H 4.562840 7.193157 6.080594 1.772827 0.000000 46 H 3.490855 6.395503 6.058338 4.762404 4.401565 47 H 4.892013 6.872577 5.984581 4.908072 4.821360 48 H 3.550090 5.131430 4.545192 4.413757 4.734835 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305669 0.0724291 0.0656209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9869303085 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= 0.000023 0.000007 -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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 902. Iteration 1 A*A^-1 deviation from orthogonality is 3.07D-15 for 1331 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 902. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 1331 708. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 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 -0.000000048 0.000000055 -0.000000167 2 9 0.000000243 0.000000684 0.000000398 3 9 0.000000133 0.000000840 0.000000152 4 8 0.000000032 0.000000174 -0.000000059 5 7 0.000000323 -0.000000039 0.000000590 6 7 0.000000075 -0.000000136 0.000000355 7 7 0.000000543 -0.000000002 0.000000790 8 7 -0.000000155 -0.000000101 -0.000000221 9 7 -0.000000464 -0.000001484 -0.000000819 10 6 0.000000269 -0.000000276 0.000000681 11 6 0.000000207 -0.000000011 0.000000718 12 6 0.000000143 0.000000139 0.000000360 13 6 -0.000000010 0.000000318 0.000000018 14 6 -0.000000001 0.000000320 -0.000000086 15 6 -0.000000074 0.000000545 -0.000000271 16 6 -0.000000008 0.000000076 0.000000009 17 6 -0.000000148 -0.000000294 -0.000000176 18 6 -0.000000058 -0.000000268 -0.000000474 19 6 -0.000000268 -0.000001359 -0.000000577 20 6 -0.000000188 -0.000000610 -0.000000406 21 6 -0.000000223 -0.000000816 -0.000000370 22 6 -0.000000336 -0.000001057 -0.000000512 23 6 -0.000000309 -0.000001063 -0.000000641 24 6 -0.000000271 -0.000000811 -0.000000552 25 6 -0.000000304 -0.000000553 -0.000000508 26 6 0.000000114 0.000000508 0.000000214 27 6 0.000000048 0.000000591 0.000000184 28 6 0.000000134 0.000000793 0.000000281 29 6 0.000000234 0.000001008 0.000000341 30 6 0.000000208 0.000000978 0.000000442 31 6 0.000000205 0.000000699 0.000000411 32 1 0.000000290 -0.000000420 0.000000642 33 1 0.000000350 0.000000337 0.000000709 34 1 -0.000000054 -0.000000098 0.000000003 35 1 0.000000040 0.000000454 0.000000065 36 1 -0.000000188 -0.000000388 -0.000000287 37 1 -0.000000207 -0.000000842 -0.000000342 38 1 -0.000000298 -0.000001257 -0.000000513 39 1 -0.000000321 -0.000000812 -0.000000647 40 1 -0.000000219 -0.000000386 -0.000000456 41 1 0.000000036 0.000000425 0.000000024 42 1 0.000000240 0.000001192 0.000000419 43 1 0.000000292 0.000001117 0.000000522 44 1 0.000000225 0.000000239 0.000000487 45 1 0.000000180 -0.000000099 0.000000253 46 1 -0.000000175 0.000000412 -0.000000386 47 1 -0.000000168 0.000000558 -0.000000392 48 1 -0.000000071 0.000000722 -0.000000207 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001484 RMS 0.000000480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000171 RMS 0.000000043 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= -2.05D-11 DEPred=-1.52D-11 R= 1.35D+00 Trust test= 1.35D+00 RLast= 8.90D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 -1 1 ITU= -1 1 0 -1 1 0 Eigenvalues --- 0.00201 0.00316 0.00332 0.00413 0.00710 Eigenvalues --- 0.00884 0.00952 0.01288 0.01428 0.01646 Eigenvalues --- 0.01805 0.01909 0.02039 0.02073 0.02078 Eigenvalues --- 0.02139 0.02149 0.02168 0.02185 0.02193 Eigenvalues --- 0.02201 0.02211 0.02219 0.02236 0.02240 Eigenvalues --- 0.02254 0.02262 0.02274 0.02293 0.02398 Eigenvalues --- 0.02443 0.02499 0.03192 0.04538 0.04764 Eigenvalues --- 0.04879 0.05014 0.05421 0.05540 0.05596 Eigenvalues --- 0.05736 0.05889 0.06367 0.06731 0.07315 Eigenvalues --- 0.07396 0.08512 0.08622 0.09791 0.12682 Eigenvalues --- 0.14980 0.15362 0.15745 0.15887 0.15954 Eigenvalues --- 0.15979 0.16001 0.16001 0.16008 0.16010 Eigenvalues --- 0.16025 0.16053 0.16141 0.16872 0.18062 Eigenvalues --- 0.19056 0.19420 0.20691 0.21644 0.22100 Eigenvalues --- 0.22204 0.22880 0.23092 0.23465 0.23831 Eigenvalues --- 0.24254 0.24516 0.24784 0.24916 0.25003 Eigenvalues --- 0.25077 0.25330 0.25737 0.26145 0.26669 Eigenvalues --- 0.27476 0.28291 0.29522 0.29892 0.30684 Eigenvalues --- 0.32440 0.33469 0.34459 0.34501 0.34556 Eigenvalues --- 0.34693 0.34697 0.34822 0.34920 0.35343 Eigenvalues --- 0.35419 0.35453 0.35474 0.35495 0.35519 Eigenvalues --- 0.35665 0.35889 0.35982 0.36508 0.36841 Eigenvalues --- 0.39676 0.40708 0.41320 0.41965 0.42440 Eigenvalues --- 0.42961 0.43903 0.45503 0.45799 0.46745 Eigenvalues --- 0.46903 0.46985 0.47334 0.47687 0.47768 Eigenvalues --- 0.48093 0.48526 0.49338 0.51135 0.51918 Eigenvalues --- 0.52696 0.54010 0.54335 0.56571 0.59537 Eigenvalues --- 0.62650 0.68076 1.26484 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-3.99354930D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00785751D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002741 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 -0.00000 0.00000 -0.00000 -0.00000 3.27903 R2 3.23777 0.00000 0.00000 0.00000 0.00000 3.23777 R3 2.55707 -0.00000 0.00000 -0.00000 -0.00000 2.55707 R4 2.53667 0.00000 0.00000 0.00000 0.00000 2.53667 R5 2.64916 0.00000 0.00000 0.00000 0.00000 2.64916 R6 1.84578 0.00000 0.00000 -0.00000 -0.00000 1.84578 R7 2.54818 -0.00000 0.00000 -0.00000 -0.00000 2.54818 R8 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R9 2.72919 0.00000 0.00000 0.00000 0.00000 2.72919 R10 2.49586 -0.00000 0.00000 0.00000 0.00000 2.49586 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49618 0.00000 0.00000 0.00000 0.00000 2.49618 R13 2.46433 -0.00000 0.00000 0.00000 0.00000 2.46433 R14 2.60306 -0.00000 0.00000 -0.00000 -0.00000 2.60306 R15 2.19649 -0.00000 0.00000 0.00000 0.00000 2.19649 R16 2.04433 0.00000 0.00000 0.00000 0.00000 2.04433 R17 2.04313 0.00000 0.00000 -0.00000 -0.00000 2.04313 R18 2.93360 -0.00000 0.00000 0.00000 0.00000 2.93360 R19 2.06229 0.00000 0.00000 -0.00000 -0.00000 2.06229 R20 2.06255 -0.00000 0.00000 -0.00000 -0.00000 2.06255 R21 2.95554 -0.00000 0.00000 -0.00000 -0.00000 2.95554 R22 2.87914 -0.00000 0.00000 -0.00000 -0.00000 2.87914 R23 2.89676 -0.00000 0.00000 0.00000 0.00000 2.89676 R24 2.84058 0.00000 0.00000 0.00000 0.00000 2.84058 R25 2.06661 0.00000 0.00000 0.00000 0.00000 2.06661 R26 2.06442 -0.00000 0.00000 -0.00000 -0.00000 2.06442 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06500 -0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59094 0.00000 0.00000 0.00000 0.00000 2.59095 R30 2.04201 0.00000 0.00000 -0.00000 -0.00000 2.04201 R31 2.77577 0.00000 0.00000 0.00000 0.00000 2.77577 R32 2.70034 0.00000 0.00000 0.00000 0.00000 2.70034 R33 2.64985 0.00000 0.00000 0.00000 0.00000 2.64985 R34 2.64868 -0.00000 0.00000 -0.00000 -0.00000 2.64868 R35 2.61651 0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05052 0.00000 0.00000 -0.00000 -0.00000 2.05052 R37 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R38 2.04967 0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64725 0.00000 0.00000 -0.00000 -0.00000 2.64725 R40 2.61851 0.00000 0.00000 0.00000 0.00000 2.61851 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 2.63625 -0.00000 0.00000 -0.00000 -0.00000 2.63625 R44 2.63798 -0.00000 0.00000 -0.00000 -0.00000 2.63798 R45 2.61936 -0.00000 0.00000 -0.00000 -0.00000 2.61936 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61876 0.00000 0.00000 0.00000 0.00000 2.61876 R48 2.62818 0.00000 0.00000 0.00000 0.00000 2.62818 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61715 0.00000 0.00000 0.00000 0.00000 2.61715 R51 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56465 -0.00000 0.00000 0.00000 0.00000 1.56465 A2 1.85758 0.00000 0.00000 -0.00000 -0.00000 1.85758 A3 1.91396 -0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.11036 -0.00000 0.00000 -0.00000 -0.00000 2.11036 A5 2.25826 0.00000 0.00000 0.00000 0.00000 2.25826 A6 1.78747 0.00000 0.00000 0.00000 0.00000 1.78747 A7 1.78454 -0.00000 0.00000 0.00000 0.00000 1.78454 A8 1.96018 -0.00000 0.00000 0.00000 0.00000 1.96018 A9 2.01053 -0.00000 0.00000 -0.00000 -0.00000 2.01053 A10 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A11 2.15121 -0.00000 0.00000 0.00000 0.00000 2.15121 A12 1.92827 -0.00000 0.00000 -0.00000 -0.00000 1.92827 A13 2.14580 0.00000 0.00000 0.00000 0.00000 2.14580 A14 2.20906 -0.00000 0.00000 0.00000 0.00000 2.20906 A15 1.96613 -0.00000 0.00000 -0.00000 -0.00000 1.96613 A16 1.90001 0.00000 0.00000 0.00000 0.00000 1.90001 A17 1.85811 -0.00000 0.00000 -0.00000 -0.00000 1.85811 A18 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A19 1.91261 0.00000 0.00000 -0.00000 -0.00000 1.91261 A20 1.89580 -0.00000 0.00000 0.00000 0.00000 1.89580 A21 1.91772 -0.00000 0.00000 -0.00000 -0.00000 1.91772 A22 1.92664 -0.00000 0.00000 0.00000 0.00000 1.92664 A23 1.87161 0.00000 0.00000 -0.00000 -0.00000 1.87161 A24 1.90814 0.00000 0.00000 0.00000 0.00000 1.90814 A25 1.91361 -0.00000 0.00000 0.00000 0.00000 1.91361 A26 1.92589 -0.00000 0.00000 -0.00000 -0.00000 1.92589 A27 1.94557 -0.00000 0.00000 0.00000 0.00000 1.94557 A28 1.92735 0.00000 0.00000 0.00000 0.00000 1.92735 A29 1.88481 0.00000 0.00000 0.00000 0.00000 1.88481 A30 1.91094 -0.00000 0.00000 -0.00000 -0.00000 1.91094 A31 1.90346 0.00000 0.00000 -0.00000 -0.00000 1.90346 A32 1.89059 0.00000 0.00000 -0.00000 -0.00000 1.89059 A33 1.92333 0.00000 0.00000 0.00000 0.00000 1.92333 A34 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A35 1.93064 -0.00000 0.00000 0.00000 0.00000 1.93064 A36 1.89681 -0.00000 0.00000 -0.00000 -0.00000 1.89681 A37 1.89567 0.00000 0.00000 0.00000 0.00000 1.89567 A38 1.88984 0.00000 0.00000 -0.00000 -0.00000 1.88984 A39 1.98237 0.00000 0.00000 0.00000 0.00000 1.98237 A40 2.14282 0.00000 0.00000 -0.00000 -0.00000 2.14282 A41 2.15772 -0.00000 0.00000 0.00000 0.00000 2.15772 A42 1.92753 -0.00000 0.00000 -0.00000 -0.00000 1.92753 A43 2.10675 -0.00000 0.00000 -0.00000 -0.00000 2.10674 A44 2.24865 0.00000 0.00000 0.00000 0.00000 2.24865 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08828 -0.00000 0.00000 0.00000 0.00000 2.08828 A47 2.20485 -0.00000 0.00000 -0.00000 -0.00000 2.20485 A48 2.11523 0.00000 0.00000 0.00000 0.00000 2.11523 A49 2.09293 -0.00000 0.00000 0.00000 0.00000 2.09293 A50 2.07503 0.00000 0.00000 -0.00000 -0.00000 2.07503 A51 2.10856 -0.00000 0.00000 0.00000 0.00000 2.10856 A52 2.09844 -0.00000 0.00000 0.00000 0.00000 2.09844 A53 2.07604 0.00000 0.00000 -0.00000 -0.00000 2.07604 A54 2.09029 0.00000 0.00000 0.00000 0.00000 2.09029 A55 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A56 2.09297 -0.00000 0.00000 -0.00000 -0.00000 2.09297 A57 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09377 A58 2.09562 0.00000 0.00000 0.00000 0.00000 2.09562 A59 2.09379 -0.00000 0.00000 -0.00000 -0.00000 2.09378 A60 2.09023 0.00000 0.00000 0.00000 0.00000 2.09023 A61 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A62 2.09994 -0.00000 0.00000 -0.00000 -0.00000 2.09994 A63 2.10844 0.00000 0.00000 0.00000 0.00000 2.10844 A64 2.08255 -0.00000 0.00000 0.00000 0.00000 2.08255 A65 2.09216 -0.00000 0.00000 -0.00000 -0.00000 2.09216 A66 2.09985 0.00000 0.00000 0.00000 0.00000 2.09985 A67 2.14042 -0.00000 0.00000 -0.00000 -0.00000 2.14042 A68 2.04281 0.00000 0.00000 0.00000 0.00000 2.04281 A69 2.09460 0.00000 0.00000 0.00000 0.00000 2.09460 A70 2.08652 0.00000 0.00000 0.00000 0.00000 2.08652 A71 2.10207 -0.00000 0.00000 -0.00000 -0.00000 2.10207 A72 2.07032 0.00000 0.00000 -0.00000 -0.00000 2.07032 A73 2.07626 -0.00000 0.00000 0.00000 0.00000 2.07626 A74 2.13661 -0.00000 0.00000 -0.00000 -0.00000 2.13661 A75 2.06268 -0.00000 0.00000 0.00000 0.00000 2.06268 A76 2.10028 0.00000 0.00000 0.00000 0.00000 2.10028 A77 2.12022 0.00000 0.00000 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0.00106 D121 3.13842 0.00000 0.00000 0.00000 0.00000 3.13842 D122 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D123 -0.00389 0.00000 0.00000 0.00000 0.00000 -0.00389 D124 3.14058 -0.00000 0.00000 -0.00000 -0.00000 3.14058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000162 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.637690D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963929 7.975235 6.692538 2 9 0 -2.001262 10.812197 2.800646 3 9 0 2.380787 9.369808 -0.041612 4 8 0 1.081694 8.427958 4.472777 5 7 0 1.113063 11.199951 5.092889 6 7 0 2.115471 10.928005 5.952835 7 7 0 2.702499 12.609287 4.559577 8 7 0 -0.488441 7.381190 6.490048 9 7 0 3.763521 4.213866 11.973991 10 6 0 3.041952 11.797872 5.593185 11 6 0 1.480436 12.199209 4.271078 12 6 0 -0.110829 10.433501 5.113687 13 6 0 -0.055748 9.193711 4.181044 14 6 0 -1.351872 8.340595 4.376922 15 6 0 -1.362352 7.116077 3.454840 16 6 0 -1.474214 7.892842 5.806631 17 6 0 -2.183560 7.277737 8.049043 18 6 0 -0.863939 7.032998 7.768804 19 6 0 2.979741 4.694533 11.262892 20 6 0 0.123598 6.439556 8.679948 21 6 0 -0.114774 6.363648 10.059694 22 6 0 0.815692 5.790159 10.909669 23 6 0 2.015254 5.284744 10.389202 24 6 0 2.268879 5.362437 9.013683 25 6 0 1.328766 5.935267 8.172202 26 6 0 0.065413 9.648017 2.731832 27 6 0 1.181925 9.294127 1.974003 28 6 0 1.294464 9.726220 0.661786 29 6 0 0.328216 10.510800 0.052514 30 6 0 -0.790364 10.871020 0.796337 31 6 0 -0.900857 10.438657 2.107409 32 1 0 3.995472 11.851801 6.101327 33 1 0 0.834205 12.593221 3.499012 34 1 0 0.907116 7.988422 5.327387 35 1 0 -2.211778 8.973384 4.140055 36 1 0 -2.733603 7.070141 8.955698 37 1 0 -1.028479 6.771450 10.479521 38 1 0 0.624278 5.738269 11.976020 39 1 0 3.197561 4.971628 8.611800 40 1 0 1.519909 5.989500 7.106329 41 1 0 1.956951 8.682328 2.418509 42 1 0 0.450732 10.829925 -0.976326 43 1 0 -1.578966 11.482783 0.372260 44 1 0 -0.940221 11.085500 4.834442 45 1 0 -0.254946 10.108842 6.145721 46 1 0 -0.479323 6.499205 3.636943 47 1 0 -2.254902 6.511471 3.634827 48 1 0 -1.362592 7.423915 2.406345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911405 0.000000 3 F 8.709741 5.418604 0.000000 4 O 4.636741 4.240900 4.791078 0.000000 5 N 5.438707 3.886354 5.596396 2.840681 0.000000 6 N 5.921683 5.186251 6.199335 3.083748 1.348438 7 N 7.624459 5.333736 5.636370 4.485316 2.190196 8 N 2.553808 5.260430 7.406055 2.762323 4.370332 9 N 9.343459 12.685462 13.148019 9.012157 10.157749 10 C 7.203593 5.848405 6.171189 4.056384 2.080486 11 C 6.592254 4.025940 5.235976 3.797633 1.344936 12 C 4.083629 3.011196 5.823804 2.419727 1.444226 13 C 4.031105 2.882710 4.878374 1.401878 2.494510 14 C 2.845047 3.002527 5.874986 2.437019 3.842451 15 C 3.712935 3.807555 5.596031 2.954757 5.048654 16 C 1.735187 4.223311 7.158519 2.932265 4.259154 17 C 1.713355 6.330190 9.522012 4.977406 5.915262 18 C 2.540889 6.344953 8.774481 4.073720 5.332218 19 C 8.184030 11.569174 12.247806 7.977888 9.158268 20 C 3.980067 7.628972 9.473483 4.750997 6.042135 21 C 4.696024 8.720218 10.830568 6.075076 7.040352 22 C 6.069949 9.945468 11.627293 6.961488 7.949163 23 C 6.759906 10.211332 11.208177 6.764274 7.990904 24 C 6.292592 9.302462 9.903025 5.605948 7.126367 25 C 4.977761 7.982927 8.964907 4.467694 6.102916 26 C 5.259497 2.373014 3.623582 2.356324 3.013413 27 C 6.418112 3.622230 2.346423 2.646539 3.655730 28 C 7.587478 4.076257 1.342347 4.031676 4.673272 29 C 7.833085 3.615181 2.350270 4.944157 5.147456 30 C 6.919186 2.342432 3.607214 4.794723 4.710795 31 C 5.598940 1.353145 4.065700 3.683529 3.680833 32 H 7.988152 6.923589 6.819325 4.781734 3.122521 33 H 6.778660 3.420473 5.031732 4.284728 2.135278 34 H 4.104729 4.776692 5.736382 0.976743 3.226658 35 H 2.842042 2.284637 6.223756 3.354870 4.113400 36 H 2.448293 7.240439 10.601747 6.041253 6.839112 37 H 4.419989 8.731498 11.360844 6.578588 7.294767 38 H 6.767159 10.808593 12.676627 7.983878 8.800362 39 H 7.118228 9.742151 9.741285 5.792634 7.451165 40 H 4.921298 7.361790 7.953656 3.615758 5.600737 41 H 6.556093 4.511077 2.589297 2.247398 3.768671 42 H 8.866828 4.503122 2.594368 5.988346 6.116452 43 H 7.359818 2.554423 4.507282 5.764140 5.441631 44 H 4.149900 2.310158 6.143988 3.358791 2.072647 45 H 3.491401 3.838470 6.765822 2.722264 2.042161 46 H 4.205781 4.649471 5.472874 2.618297 5.172280 47 H 3.463368 4.388215 6.570838 3.938015 5.954073 48 H 4.608653 3.470422 4.877692 3.354516 5.254030 6 7 8 9 10 6 N 0.000000 7 N 2.261078 0.000000 8 N 4.432703 6.421979 0.000000 9 N 9.167882 11.250884 7.627893 0.000000 10 C 1.320751 1.357191 5.724956 9.937429 0.000000 11 C 2.201712 1.320922 5.658057 11.327535 2.085035 12 C 2.430045 3.599430 3.369505 10.037839 3.468639 13 C 3.295635 4.406514 2.967146 10.005783 4.286204 14 C 4.604418 5.890078 2.476141 10.045526 5.721691 15 C 5.732890 6.922341 3.169620 10.357284 6.774188 16 C 4.703130 6.422221 1.304069 8.888479 5.974159 17 C 6.016662 8.029656 2.305341 7.756307 7.332724 18 C 5.229313 7.356196 1.377481 6.858899 6.534014 19 C 8.234066 10.375675 6.482781 1.162331 9.088832 20 C 5.617018 7.854538 2.461083 5.390125 6.837869 21 C 6.532507 8.786144 3.730602 4.829831 7.710085 22 C 7.256521 9.507061 4.874955 3.508159 8.325494 23 C 7.178983 9.386467 5.085958 2.591288 8.153326 24 C 6.353572 8.517272 4.248165 3.509500 7.328866 25 C 5.520138 7.712376 2.867503 4.831652 6.629968 26 C 4.026905 4.366233 4.423737 11.341230 4.654998 27 C 4.401383 4.470752 5.181131 11.509711 4.777753 28 C 5.487580 5.048506 6.530433 12.823739 5.627091 29 C 6.179169 5.509491 7.204390 13.913099 6.302377 30 C 5.919172 5.420667 6.684939 13.783886 6.209304 31 C 4.911721 4.869182 5.359638 12.563992 5.435425 32 H 2.099964 2.150013 6.343733 9.637429 1.081812 33 H 3.230454 2.148390 6.153126 12.272724 3.145201 34 H 3.239206 5.016505 1.915226 8.159881 4.374938 35 H 5.082500 6.127472 3.320759 10.942018 6.139300 36 H 6.885770 8.919598 3.349169 7.712394 8.186268 37 H 6.903062 9.112973 4.071771 5.633643 8.106147 38 H 8.089239 10.321508 5.833800 3.489793 9.127131 39 H 6.612068 8.660221 4.888192 3.492684 7.465511 40 H 5.106278 7.190691 2.519935 5.646308 6.192205 41 H 4.190424 4.534426 4.924462 10.702247 4.578472 42 H 7.127008 6.235608 8.277836 14.915010 7.128101 43 H 6.715613 6.093732 7.445780 14.696240 6.979271 44 H 3.257739 3.958142 4.082530 10.968942 4.115929 45 H 2.515375 4.185040 2.759197 9.212358 3.745351 46 H 5.631216 6.950421 2.986334 9.629687 6.655985 47 H 6.631675 7.912923 3.468298 10.537650 7.735495 48 H 6.078912 6.931772 4.176433 11.319068 6.977640 11 12 13 14 15 11 C 0.000000 12 C 2.521872 0.000000 13 C 3.376534 1.552397 0.000000 14 C 4.787700 2.542295 1.564005 0.000000 15 C 5.880979 3.914509 2.559521 1.532902 0.000000 16 C 5.443590 2.965457 2.519293 1.503169 2.479273 17 C 7.205468 4.782403 4.812480 3.912269 4.669820 18 C 6.664827 4.379526 4.265428 3.667799 4.343455 19 C 10.365980 8.961032 8.922408 8.914775 9.256528 20 C 7.379211 5.359550 5.278038 4.930213 5.474256 21 C 8.372965 6.405210 6.524667 6.142689 6.763630 22 C 9.251416 7.484148 7.590650 7.340288 7.878858 23 C 9.248097 7.672091 7.623011 7.538121 7.927633 24 C 8.357954 6.825590 6.590672 6.593847 6.867447 25 C 7.380971 5.626816 5.335136 5.232166 5.557871 26 C 3.298507 2.514215 1.523577 2.534634 2.995325 27 C 3.715530 3.581480 2.532380 3.619858 3.661984 28 C 4.379184 4.721707 3.806811 4.767104 4.655391 29 C 4.687710 5.080768 4.350507 5.121815 5.094898 30 C 4.358261 4.392345 3.848281 4.420286 4.636206 31 C 3.667637 3.108356 2.562042 3.123455 3.614981 32 H 3.129842 4.455190 5.212035 6.625423 7.624779 33 H 1.081178 2.857386 3.579644 4.861531 5.901349 34 H 4.378951 2.657121 1.921961 2.475972 3.068860 35 H 4.904647 2.737497 2.167646 1.093602 2.154212 36 H 8.124723 5.740399 5.871779 4.948578 5.669381 37 H 8.619744 6.560859 6.817945 6.309398 7.041049 38 H 10.091724 8.347288 8.553606 8.271854 8.857515 39 H 8.603970 7.281091 6.931205 7.069757 7.210111 40 H 6.826470 5.136056 4.615946 4.606999 4.786437 41 H 4.003440 3.821819 2.723783 3.860112 3.813777 42 H 5.520008 6.128683 5.434352 6.172796 6.059305 43 H 5.007393 5.073218 4.697539 5.095315 5.349517 44 H 2.723473 1.091316 2.188170 2.813056 4.223484 45 H 3.300829 1.091452 2.176489 2.731043 4.174186 46 H 6.060762 4.218441 2.781335 2.167862 1.092443 47 H 6.834321 4.708121 3.511275 2.170683 1.092973 48 H 5.862037 4.237242 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735482 6.607681 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719646 3.026244 2.501491 3.716134 1.402242 22 C 5.975445 4.403587 3.772379 2.451177 2.423296 23 C 6.322857 5.203691 4.267626 1.428957 2.798839 24 C 5.540657 4.941975 3.762320 2.451604 2.423591 25 C 4.157489 3.762157 2.485095 3.717191 1.401621 26 C 3.860761 6.240901 5.750922 10.286364 6.758528 27 C 4.869056 7.231766 6.548128 10.520070 7.364668 28 C 6.123420 8.524276 7.900750 11.855019 8.744370 29 C 6.573607 8.983663 8.547366 12.904732 9.541987 30 C 5.868580 8.213064 7.959341 12.724443 9.089803 31 C 4.527047 6.851260 6.606911 11.483765 7.761481 32 H 6.758525 7.930706 7.043807 8.882564 7.136743 33 H 5.722540 7.619978 7.213245 11.281420 8.075560 34 H 2.430955 4.179087 3.163856 7.097583 3.775255 35 H 2.118737 4.261009 4.330079 9.797716 5.699552 36 H 3.489918 1.080586 2.214891 6.603708 2.938924 37 H 4.826189 2.738204 2.728272 4.581820 2.162382 38 H 6.863470 5.067057 4.646696 2.673227 3.406842 39 H 6.182875 5.881436 4.632027 2.674419 3.407154 40 H 3.778452 4.032859 2.685236 4.591847 2.151397 41 H 4.886261 7.128788 6.269239 9.755599 6.899046 42 H 7.638087 10.050613 9.624049 13.922549 10.612539 43 H 6.513910 8.773878 8.661449 13.618663 9.866638 44 H 3.379847 5.136011 5.003906 9.876008 6.124086 45 H 2.551911 3.918845 3.530735 8.121784 4.475407 46 H 2.763978 4.793450 4.183915 8.566041 5.079269 47 H 2.689683 4.480799 4.392782 9.428156 5.578144 48 H 3.434282 5.703981 5.399762 10.234442 6.521949 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426821 1.400862 0.000000 25 C 2.414528 2.788911 2.410298 1.385655 0.000000 26 C 8.032254 9.073202 9.026369 7.917266 6.706578 27 C 8.697560 9.605105 9.358695 8.136139 7.051324 28 C 10.080353 10.988216 10.717689 9.473451 8.413016 29 C 10.841530 11.849046 11.704908 10.515435 9.373683 30 C 10.323885 11.431275 11.449935 10.355106 9.124458 31 C 8.970087 10.101230 10.181091 9.138482 7.876131 32 H 7.917236 8.365085 8.089090 7.319480 6.812137 33 H 9.096741 10.059813 10.113527 9.206201 8.149334 34 H 5.106748 6.000215 5.844639 4.726412 3.533582 35 H 6.800755 8.070078 8.397958 7.541052 6.166345 36 H 2.928516 4.248983 5.272022 5.286251 4.290064 37 H 1.085087 2.132821 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158354 3.409018 3.873519 39 H 3.873716 3.409324 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394009 2.142933 1.084233 41 H 8.249608 9.042505 8.664809 7.390216 6.406710 42 H 11.918942 12.915468 12.742527 11.532535 10.412693 43 H 11.054219 12.213817 12.315568 11.266709 10.003445 44 H 7.090875 8.248166 8.557976 7.779321 6.543228 45 H 5.418977 6.518626 6.814166 6.092886 4.902396 46 H 6.434517 7.421075 7.300057 6.144444 4.914854 47 H 6.773546 7.929197 8.084595 7.121585 5.810547 48 H 7.826555 8.928639 8.928152 7.816277 6.534874 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395956 2.380279 2.723385 2.395500 1.384939 32 H 5.626324 5.611822 6.434450 7.199666 7.211732 33 H 3.139082 3.651107 4.059727 4.058430 3.593000 34 H 3.193685 3.609096 4.993778 5.875526 5.632160 35 H 2.761127 4.038797 4.995883 5.052050 4.099011 36 H 7.294960 8.307921 9.595262 10.023949 9.208584 37 H 8.336541 9.142955 10.512595 11.160010 10.517947 38 H 10.052536 10.629932 12.015190 12.846584 12.382716 39 H 8.139593 8.173563 9.456778 10.591361 10.572976 40 H 5.885281 6.113556 7.452922 8.462777 8.305576 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411440 3.870182 3.380227 2.164331 1.084429 44 H 2.738362 3.986807 4.924684 4.980567 4.046573 45 H 3.459715 4.486824 5.711446 6.134234 5.429871 46 H 3.321292 3.651945 4.734079 5.439958 5.222887 47 H 4.004645 4.723695 5.636629 5.958196 5.404403 48 H 2.663038 3.187347 3.924798 4.234172 3.847351 31 32 33 34 35 31 C 0.000000 32 H 6.474751 0.000000 33 H 3.096634 4.161173 0.000000 34 H 4.431781 5.006258 4.955043 0.000000 35 H 2.827930 7.117712 4.774115 3.479570 0.000000 36 H 7.848880 8.734538 8.544536 5.221371 5.204330 37 H 9.140949 8.379656 9.278476 5.636668 6.814509 38 H 11.036719 9.124267 10.903858 7.024778 8.939325 39 H 9.433585 7.367219 9.477063 5.013437 8.079077 40 H 7.116482 6.442438 7.555929 2.745148 5.623863 41 H 3.368759 5.269182 4.209884 3.169421 4.519594 42 H 3.389588 7.981390 4.825445 6.929591 6.059130 43 H 2.135596 8.002046 4.102809 6.553201 4.570975 44 H 2.802974 5.152987 2.684247 3.639717 2.561263 45 H 4.102919 4.594119 3.789916 2.552693 3.023434 46 H 4.246934 7.399140 6.235496 2.645295 3.062039 47 H 4.425973 8.583119 6.822662 3.878725 2.513589 48 H 3.064512 7.871971 5.722025 3.742022 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306231 0.000000 38 H 4.708673 2.457352 0.000000 39 H 6.300851 4.958543 4.304358 0.000000 40 H 4.762386 4.299319 4.957738 2.473261 0.000000 41 H 8.205808 8.805916 10.089079 7.325657 5.423835 42 H 11.086977 12.243190 13.918274 11.567060 9.481676 43 H 9.720082 11.164963 13.133962 11.536912 9.226422 44 H 6.026946 7.105331 9.057741 8.292713 6.097781 45 H 4.824253 5.524342 7.339437 6.662755 4.587140 46 H 5.804904 6.869976 8.446134 6.371983 4.036505 47 H 5.371493 6.958559 8.857936 7.541269 5.154900 48 H 6.700660 8.106387 9.918051 8.081854 5.697035 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953017 2.522812 0.000000 44 H 4.472759 5.980393 4.525140 0.000000 45 H 4.562843 7.193157 6.080591 1.772827 0.000000 46 H 3.490851 6.395497 6.058334 4.762409 4.401567 47 H 4.892010 6.872571 5.984578 4.908076 4.821359 48 H 3.550087 5.131424 4.545187 4.413758 4.734833 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305668 0.0724291 0.0656209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9870204989 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= -0.000023 -0.000007 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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 219. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3250 380. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2554. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2431 611. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 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 -0.000000072 0.000000034 -0.000000029 2 9 0.000000208 0.000000696 0.000000388 3 9 0.000000088 0.000000869 0.000000176 4 8 0.000000009 0.000000124 -0.000000201 5 7 0.000000143 0.000000024 0.000000414 6 7 0.000000287 -0.000000218 0.000000680 7 7 0.000000138 -0.000000004 0.000000681 8 7 -0.000000153 -0.000000080 -0.000000273 9 7 -0.000000446 -0.000001491 -0.000000801 10 6 0.000000284 -0.000000431 0.000000562 11 6 0.000000386 0.000000213 0.000000745 12 6 0.000000329 0.000000033 0.000000280 13 6 0.000000191 0.000000379 0.000000206 14 6 0.000000031 0.000000223 -0.000000032 15 6 -0.000000144 0.000000510 -0.000000239 16 6 -0.000000102 0.000000058 -0.000000194 17 6 -0.000000090 -0.000000186 -0.000000380 18 6 -0.000000168 -0.000000445 -0.000000035 19 6 -0.000000324 -0.000001341 -0.000000664 20 6 -0.000000216 -0.000000529 -0.000000433 21 6 -0.000000222 -0.000000813 -0.000000508 22 6 -0.000000204 -0.000001056 -0.000000545 23 6 -0.000000380 -0.000001035 -0.000000533 24 6 -0.000000406 -0.000000791 -0.000000657 25 6 -0.000000205 -0.000000615 -0.000000419 26 6 0.000000173 0.000000524 0.000000169 27 6 0.000000138 0.000000538 0.000000144 28 6 0.000000111 0.000000819 0.000000185 29 6 0.000000256 0.000001013 0.000000367 30 6 0.000000236 0.000000950 0.000000474 31 6 0.000000093 0.000000792 0.000000237 32 1 0.000000293 -0.000000425 0.000000657 33 1 0.000000397 0.000000326 0.000000814 34 1 -0.000000084 -0.000000072 0.000000069 35 1 0.000000068 0.000000508 0.000000062 36 1 -0.000000130 -0.000000415 -0.000000271 37 1 -0.000000190 -0.000000800 -0.000000323 38 1 -0.000000285 -0.000001235 -0.000000508 39 1 -0.000000319 -0.000000846 -0.000000621 40 1 -0.000000232 -0.000000429 -0.000000465 41 1 0.000000015 0.000000444 0.000000067 42 1 0.000000257 0.000001181 0.000000442 43 1 0.000000286 0.000001110 0.000000540 44 1 0.000000228 0.000000221 0.000000453 45 1 0.000000090 -0.000000030 0.000000340 46 1 -0.000000142 0.000000433 -0.000000386 47 1 -0.000000156 0.000000550 -0.000000407 48 1 -0.000000065 0.000000715 -0.000000228 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001491 RMS 0.000000482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000203 RMS 0.000000042 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= 1.05D-11 DEPred=-1.64D-11 R=-6.39D-01 Trust test=-6.39D-01 RLast= 8.98D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 -1 ITU= 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00205 0.00301 0.00323 0.00406 0.00718 Eigenvalues --- 0.00883 0.00956 0.01296 0.01421 0.01646 Eigenvalues --- 0.01804 0.01910 0.02039 0.02073 0.02078 Eigenvalues --- 0.02139 0.02150 0.02170 0.02185 0.02193 Eigenvalues --- 0.02201 0.02211 0.02219 0.02236 0.02241 Eigenvalues --- 0.02254 0.02262 0.02274 0.02294 0.02402 Eigenvalues --- 0.02442 0.02499 0.03198 0.04542 0.04764 Eigenvalues --- 0.04895 0.05009 0.05431 0.05545 0.05599 Eigenvalues --- 0.05736 0.05902 0.06392 0.06728 0.07312 Eigenvalues --- 0.07415 0.08511 0.08636 0.09797 0.12675 Eigenvalues --- 0.14969 0.15363 0.15807 0.15887 0.15956 Eigenvalues --- 0.15978 0.16001 0.16001 0.16008 0.16010 Eigenvalues --- 0.16025 0.16054 0.16142 0.16867 0.18141 Eigenvalues --- 0.19056 0.19436 0.20694 0.21703 0.22111 Eigenvalues --- 0.22239 0.22900 0.23087 0.23464 0.23826 Eigenvalues --- 0.24248 0.24525 0.24786 0.24921 0.25003 Eigenvalues --- 0.25077 0.25327 0.25736 0.26157 0.26661 Eigenvalues --- 0.27464 0.28291 0.29522 0.29885 0.30674 Eigenvalues --- 0.32458 0.33469 0.34458 0.34503 0.34555 Eigenvalues --- 0.34693 0.34701 0.34819 0.34921 0.35344 Eigenvalues --- 0.35419 0.35452 0.35474 0.35495 0.35520 Eigenvalues --- 0.35665 0.35889 0.35983 0.36509 0.36895 Eigenvalues --- 0.39677 0.40756 0.41331 0.41989 0.42441 Eigenvalues --- 0.42952 0.43935 0.45504 0.45823 0.46729 Eigenvalues --- 0.46900 0.46981 0.47419 0.47681 0.47819 Eigenvalues --- 0.48094 0.48533 0.49303 0.51235 0.51904 Eigenvalues --- 0.52673 0.54008 0.54353 0.56577 0.59545 Eigenvalues --- 0.62638 0.68121 1.26526 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-2.51231650D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.05155462D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001852 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 0.00000 0.00000 0.00000 0.00000 3.27903 R2 3.23777 -0.00000 0.00000 -0.00000 -0.00000 3.23777 R3 2.55707 -0.00000 0.00000 0.00000 0.00000 2.55707 R4 2.53667 -0.00000 0.00000 -0.00000 -0.00000 2.53667 R5 2.64916 -0.00000 0.00000 -0.00000 -0.00000 2.64916 R6 1.84578 0.00000 0.00000 0.00000 0.00000 1.84578 R7 2.54818 0.00000 0.00000 0.00000 0.00000 2.54818 R8 2.54156 -0.00000 0.00000 0.00000 0.00000 2.54156 R9 2.72919 -0.00000 0.00000 -0.00000 -0.00000 2.72919 R10 2.49586 -0.00000 0.00000 -0.00000 -0.00000 2.49586 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49618 -0.00000 0.00000 -0.00000 -0.00000 2.49618 R13 2.46433 -0.00000 0.00000 -0.00000 -0.00000 2.46433 R14 2.60306 0.00000 0.00000 0.00000 0.00000 2.60306 R15 2.19649 -0.00000 0.00000 -0.00000 -0.00000 2.19649 R16 2.04433 0.00000 0.00000 0.00000 0.00000 2.04433 R17 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R18 2.93360 0.00000 0.00000 -0.00000 -0.00000 2.93360 R19 2.06229 -0.00000 0.00000 0.00000 0.00000 2.06229 R20 2.06255 0.00000 0.00000 0.00000 0.00000 2.06255 R21 2.95554 0.00000 0.00000 0.00000 0.00000 2.95554 R22 2.87914 0.00000 0.00000 0.00000 0.00000 2.87914 R23 2.89676 -0.00000 0.00000 -0.00000 -0.00000 2.89676 R24 2.84058 0.00000 0.00000 -0.00000 -0.00000 2.84058 R25 2.06661 0.00000 0.00000 -0.00000 -0.00000 2.06661 R26 2.06442 0.00000 0.00000 -0.00000 -0.00000 2.06442 R27 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59095 -0.00000 0.00000 -0.00000 -0.00000 2.59094 R30 2.04201 0.00000 0.00000 0.00000 0.00000 2.04201 R31 2.77577 -0.00000 0.00000 -0.00000 -0.00000 2.77577 R32 2.70034 0.00000 0.00000 0.00000 0.00000 2.70034 R33 2.64985 -0.00000 0.00000 -0.00000 -0.00000 2.64985 R34 2.64868 -0.00000 0.00000 0.00000 0.00000 2.64868 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05052 0.00000 0.00000 0.00000 0.00000 2.05052 R37 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64725 0.00000 0.00000 0.00000 0.00000 2.64725 R40 2.61851 -0.00000 0.00000 -0.00000 -0.00000 2.61851 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 2.63625 0.00000 0.00000 0.00000 0.00000 2.63625 R44 2.63798 0.00000 0.00000 0.00000 0.00000 2.63798 R45 2.61936 0.00000 0.00000 0.00000 0.00000 2.61936 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61876 -0.00000 0.00000 -0.00000 -0.00000 2.61876 R48 2.62818 0.00000 0.00000 0.00000 0.00000 2.62818 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61715 -0.00000 0.00000 -0.00000 -0.00000 2.61715 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56465 0.00000 0.00000 -0.00000 -0.00000 1.56465 A2 1.85758 -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 0.000108 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-7.639171D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963927 7.975239 6.692538 2 9 0 -2.001262 10.812191 2.800645 3 9 0 2.380797 9.369819 -0.041606 4 8 0 1.081697 8.427955 4.472778 5 7 0 1.113056 11.199954 5.092890 6 7 0 2.115476 10.928004 5.952822 7 7 0 2.702477 12.609307 4.559578 8 7 0 -0.488441 7.381183 6.490046 9 7 0 3.763516 4.213857 11.973990 10 6 0 3.041947 11.797881 5.593172 11 6 0 1.480413 12.199225 4.271088 12 6 0 -0.110830 10.433496 5.113689 13 6 0 -0.055745 9.193708 4.181044 14 6 0 -1.351869 8.340589 4.376920 15 6 0 -1.362344 7.116071 3.454838 16 6 0 -1.474213 7.892837 5.806628 17 6 0 -2.183558 7.277743 8.049044 18 6 0 -0.863939 7.032997 7.768803 19 6 0 2.979736 4.694525 11.262891 20 6 0 0.123598 6.439554 8.679948 21 6 0 -0.114762 6.363675 10.059697 22 6 0 0.815703 5.790184 10.909672 23 6 0 2.015250 5.284739 10.389201 24 6 0 2.268863 5.362403 9.013678 25 6 0 1.328751 5.935236 8.172197 26 6 0 0.065417 9.648016 2.731834 27 6 0 1.181931 9.294131 1.974006 28 6 0 1.294471 9.726227 0.661790 29 6 0 0.328222 10.510805 0.052517 30 6 0 -0.790360 10.871021 0.796339 31 6 0 -0.900855 10.438655 2.107410 32 1 0 3.995472 11.851810 6.101305 33 1 0 0.834171 12.593243 3.499034 34 1 0 0.907119 7.988418 5.327388 35 1 0 -2.211775 8.973377 4.140050 36 1 0 -2.733600 7.070151 8.955701 37 1 0 -1.028454 6.771501 10.479526 38 1 0 0.624300 5.738316 11.976027 39 1 0 3.197533 4.971571 8.611793 40 1 0 1.519885 5.989448 7.106322 41 1 0 1.956958 8.682334 2.418513 42 1 0 0.450740 10.829932 -0.976322 43 1 0 -1.578963 11.482781 0.372262 44 1 0 -0.940226 11.085491 4.834446 45 1 0 -0.254945 10.108835 6.145724 46 1 0 -0.479314 6.499202 3.636942 47 1 0 -2.254893 6.511462 3.634823 48 1 0 -1.362583 7.423909 2.406343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911400 0.000000 3 F 8.709743 5.418604 0.000000 4 O 4.636740 4.240901 4.791079 0.000000 5 N 5.438699 3.886351 5.596393 2.840687 0.000000 6 N 5.921683 5.186247 6.199315 3.083744 1.348438 7 N 7.624450 5.333726 5.636369 4.485328 2.190196 8 N 2.553808 5.260429 7.406057 2.762324 4.370337 9 N 9.343458 12.685461 13.148020 9.012156 10.157757 10 C 7.203591 5.848397 6.171170 4.056386 2.080486 11 C 6.592241 4.025932 5.235987 3.797649 1.344936 12 C 4.083620 3.011198 5.823803 2.419728 1.444226 13 C 4.031103 2.882711 4.878374 1.401877 2.494510 14 C 2.845048 3.002527 5.874988 2.437019 3.842451 15 C 3.712942 3.807556 5.596035 2.954754 5.048655 16 C 1.735187 4.223309 7.158521 2.932266 4.259155 17 C 1.713355 6.330185 9.522014 4.977405 5.915255 18 C 2.540889 6.344951 8.774483 4.073719 5.332217 19 C 8.184030 11.569173 12.247807 7.977887 9.158275 20 C 3.980067 7.628969 9.473484 4.750997 6.042136 21 C 4.696024 8.720207 10.830561 6.075066 7.040334 22 C 6.069950 9.945459 11.627287 6.961479 7.949149 23 C 6.759905 10.211331 11.208178 6.764273 7.990909 24 C 6.292590 9.302469 9.903034 5.605956 7.126392 25 C 4.977759 7.982934 8.964916 4.467704 6.102942 26 C 5.259495 2.373014 3.623582 2.356324 3.013411 27 C 6.418112 3.622230 2.346423 2.646540 3.655728 28 C 7.587479 4.076257 1.342347 4.031676 4.673268 29 C 7.833085 3.615181 2.350270 4.944158 5.147451 30 C 6.919184 2.342432 3.607214 4.794723 4.710790 31 C 5.598936 1.353145 4.065700 3.683530 3.680830 32 H 7.988153 6.923581 6.819297 4.781733 3.122521 33 H 6.778641 3.420464 5.031763 4.284749 2.135278 34 H 4.104729 4.776693 5.736383 0.976743 3.226664 35 H 2.842042 2.284635 6.223756 3.354870 4.113399 36 H 2.448294 7.240434 10.601748 6.041251 6.839104 37 H 4.419990 8.731479 11.360831 6.578571 7.294731 38 H 6.767159 10.808580 12.676616 7.983866 8.800337 39 H 7.118227 9.742163 9.741302 5.792650 7.451206 40 H 4.921296 7.361805 7.953676 3.615782 5.600784 41 H 6.556095 4.511077 2.589298 2.247397 3.768669 42 H 8.866828 4.503122 2.594367 5.988346 6.116447 43 H 7.359815 2.554423 4.507282 5.764140 5.441626 44 H 4.149884 2.310159 6.143990 3.358791 2.072646 45 H 3.491392 3.838474 6.765821 2.722264 2.042162 46 H 4.205788 4.649472 5.472878 2.618294 5.172281 47 H 3.463379 4.388217 6.570841 3.938013 5.954074 48 H 4.608659 3.470423 4.877696 3.354514 5.254031 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432712 6.421989 0.000000 9 N 9.167894 11.250906 7.627892 0.000000 10 C 1.320751 1.357191 5.724967 9.937450 0.000000 11 C 2.201712 1.320921 5.658064 11.327549 2.085035 12 C 2.430045 3.599429 3.369504 10.037838 3.468639 13 C 3.295631 4.406517 2.967147 10.005782 4.286201 14 C 4.604418 5.890079 2.476140 10.045524 5.721692 15 C 5.732886 6.922345 3.169618 10.357279 6.774186 16 C 4.703135 6.422224 1.304069 8.888478 5.974164 17 C 6.016664 8.029650 2.305341 7.756306 7.332725 18 C 5.229319 7.356200 1.377481 6.858898 6.534021 19 C 8.234078 10.375695 6.482780 1.162331 9.088853 20 C 5.617026 7.854547 2.461083 5.390125 6.837881 21 C 6.532494 8.786129 3.730599 4.829831 7.710075 22 C 7.256512 9.507052 4.874953 3.508159 8.325488 23 C 7.178994 9.386484 5.085958 2.591288 8.153344 24 C 6.353604 8.517314 4.248167 3.509500 7.328908 25 C 5.520171 7.712416 2.867505 4.831651 6.630008 26 C 4.026894 4.366232 4.423737 11.341229 4.654988 27 C 4.401366 4.470753 5.181132 11.509711 4.777739 28 C 5.487562 5.048503 6.530434 12.823739 5.627074 29 C 6.179153 5.509483 7.204391 13.913099 6.302359 30 C 5.919159 5.420657 6.684939 13.783885 6.209288 31 C 4.911712 4.869175 5.359638 12.563991 5.435414 32 H 2.099964 2.150013 6.343745 9.637456 1.081812 33 H 3.230455 2.148390 6.153131 12.272736 3.145201 34 H 3.239207 5.016518 1.915227 8.159880 4.374945 35 H 5.082500 6.127468 3.320759 10.942017 6.139299 36 H 6.885771 8.919589 3.349169 7.712392 8.186267 37 H 6.903033 9.112936 4.071766 5.633644 8.106116 38 H 8.089219 10.321484 5.833797 3.489793 9.127112 39 H 6.612115 8.660285 4.888195 3.492683 7.465573 40 H 5.106332 7.190755 2.519940 5.646308 6.192269 41 H 4.190406 4.534432 4.924464 10.702247 4.578460 42 H 7.126991 6.235599 8.277836 14.915010 7.128081 43 H 6.715602 6.093719 7.445779 14.696239 6.979255 44 H 3.257742 3.958138 4.082526 10.968939 4.115929 45 H 2.515381 4.185040 2.759197 9.212355 3.745355 46 H 5.631210 6.950427 2.986331 9.629682 6.655984 47 H 6.631673 7.912926 3.468294 10.537644 7.735495 48 H 6.078905 6.931774 4.176431 11.319063 6.977636 11 12 13 14 15 11 C 0.000000 12 C 2.521871 0.000000 13 C 3.376540 1.552397 0.000000 14 C 4.787702 2.542295 1.564006 0.000000 15 C 5.880985 3.914509 2.559521 1.532902 0.000000 16 C 5.443590 2.965455 2.519293 1.503169 2.479273 17 C 7.205458 4.782393 4.812477 3.912269 4.669825 18 C 6.664826 4.379520 4.265426 3.667799 4.343455 19 C 10.365992 8.961031 8.922407 8.914773 9.256524 20 C 7.379214 5.359545 5.278035 4.930211 5.474255 21 C 8.372946 6.405189 6.524655 6.142685 6.763633 22 C 9.251402 7.484131 7.590641 7.340285 7.878859 23 C 9.248107 7.672089 7.623010 7.538119 7.927630 24 C 8.357987 6.825601 6.590679 6.593847 6.867439 25 C 7.381003 5.626829 5.335145 5.232167 5.557863 26 C 3.298513 2.514215 1.523577 2.534635 2.995327 27 C 3.715541 3.581480 2.532380 3.619859 3.661986 28 C 4.379193 4.721706 3.806811 4.767106 4.655394 29 C 4.687712 5.080768 4.350507 5.121816 5.094901 30 C 4.358259 4.392346 3.848281 4.420287 4.636208 31 C 3.667636 3.108357 2.562043 3.123455 3.614982 32 H 3.129842 4.455190 5.212031 6.625423 7.624775 33 H 1.081178 2.857385 3.579655 4.861534 5.901359 34 H 4.378964 2.657121 1.921961 2.475972 3.068858 35 H 4.904643 2.737497 2.167647 1.093602 2.154212 36 H 8.124710 5.740389 5.871775 4.948579 5.669386 37 H 8.619704 6.560826 6.817926 6.309393 7.041054 38 H 10.091697 8.347263 8.553592 8.271849 8.857518 39 H 8.604022 7.281114 6.931219 7.069759 7.210100 40 H 6.826525 5.136086 4.615966 4.607002 4.786424 41 H 4.003454 3.821817 2.723782 3.860114 3.813779 42 H 5.520009 6.128683 5.434352 6.172797 6.059308 43 H 5.007387 5.073219 4.697539 5.095315 5.349519 44 H 2.723467 1.091316 2.188169 2.813053 4.223481 45 H 3.300827 1.091453 2.176489 2.731045 4.174187 46 H 6.060770 4.218440 2.781334 2.167862 1.092443 47 H 6.834325 4.708121 3.511275 2.170684 1.092973 48 H 5.862043 4.237242 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735481 6.607680 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719644 3.026246 2.501490 3.716134 1.402242 22 C 5.975443 4.403589 3.772379 2.451177 2.423296 23 C 6.322856 5.203690 4.267625 1.428957 2.798838 24 C 5.540657 4.941973 3.762319 2.451604 2.423591 25 C 4.157490 3.762155 2.485095 3.717190 1.401621 26 C 3.860761 6.240898 5.750921 10.286364 6.758526 27 C 4.869057 7.231766 6.548129 10.520070 7.364668 28 C 6.123421 8.524276 7.900751 11.855019 8.744371 29 C 6.573608 8.983661 8.547366 12.904732 9.541987 30 C 5.868580 8.213061 7.959340 12.724442 9.089802 31 C 4.527046 6.851256 6.606909 11.483765 7.761480 32 H 6.758532 7.930712 7.043819 8.882591 7.136759 33 H 5.722538 7.619962 7.213241 11.281430 8.075560 34 H 2.430956 4.179086 3.163856 7.097582 3.775254 35 H 2.118737 4.261010 4.330079 9.797715 5.699552 36 H 3.489918 1.080586 2.214890 6.603706 2.938923 37 H 4.826186 2.738208 2.728271 4.581821 2.162382 38 H 6.863468 5.067059 4.646696 2.673227 3.406842 39 H 6.182876 5.881434 4.632026 2.674418 3.407154 40 H 3.778454 4.032855 2.685236 4.591847 2.151397 41 H 4.886262 7.128789 6.269240 9.755599 6.899046 42 H 7.638088 10.050612 9.624049 13.922549 10.612539 43 H 6.513909 8.773875 8.661447 13.618663 9.866636 44 H 3.379840 5.135996 5.003896 9.876004 6.124078 45 H 2.551911 3.918834 3.530728 8.121781 4.475401 46 H 2.763979 4.793456 4.183916 8.566037 5.079268 47 H 2.689684 4.480807 4.392784 9.428151 5.578143 48 H 3.434282 5.703985 5.399763 10.234438 6.521948 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426822 1.400862 0.000000 25 C 2.414528 2.788912 2.410298 1.385654 0.000000 26 C 8.032244 9.073194 9.026368 7.917274 6.706587 27 C 8.697551 9.605098 9.358695 8.136148 7.051334 28 C 10.080345 10.988209 10.717690 9.473459 8.413026 29 C 10.841521 11.849038 11.704908 10.515443 9.373691 30 C 10.323875 11.431266 11.449935 10.355113 9.124466 31 C 8.970077 10.101222 10.181090 9.138489 7.876139 32 H 7.917229 8.365084 8.089114 7.319529 6.812183 33 H 9.096719 10.059797 10.113535 9.206231 8.149363 34 H 5.106739 6.000208 5.844638 4.726419 3.533592 35 H 6.800752 8.070076 8.397957 7.541054 6.166347 36 H 2.928520 4.248985 5.272020 5.286246 4.290059 37 H 1.085087 2.132821 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158353 3.409018 3.873519 39 H 3.873716 3.409324 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394009 2.142933 1.084233 41 H 8.249600 9.042498 8.664810 7.390225 6.406721 42 H 11.918933 12.915460 12.742527 11.532543 10.412701 43 H 11.054209 12.213808 12.315567 11.266715 10.003452 44 H 7.090852 8.248147 8.557971 7.779329 6.543238 45 H 5.418954 6.518607 6.814162 6.092896 4.902409 46 H 6.434520 7.421077 7.300053 6.144435 4.914844 47 H 6.773553 7.929202 8.084591 7.121572 5.810534 48 H 7.826556 8.928639 8.928148 7.816270 6.534868 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395957 2.380279 2.723385 2.395500 1.384939 32 H 5.626311 5.611803 6.434426 7.199642 7.211713 33 H 3.139098 3.651134 4.059755 4.058449 3.593009 34 H 3.193686 3.609097 4.993778 5.875527 5.632160 35 H 2.761126 4.038796 4.995882 5.052049 4.099009 36 H 7.294958 8.307920 9.595262 10.023948 9.208582 37 H 8.336524 9.142939 10.512579 11.159994 10.517930 38 H 10.052523 10.629920 12.015178 12.846571 12.382703 39 H 8.139608 8.173579 9.456793 10.591376 10.572990 40 H 5.885299 6.113576 7.452940 8.462794 8.305592 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411440 3.870182 3.380227 2.164331 1.084430 44 H 2.738363 3.986808 4.924686 4.980569 4.046575 45 H 3.459716 4.486824 5.711446 6.134234 5.429872 46 H 3.321293 3.651948 4.734082 5.439961 5.222889 47 H 4.004647 4.723698 5.636632 5.958199 5.404405 48 H 2.663040 3.187350 3.924802 4.234176 3.847354 31 32 33 34 35 31 C 0.000000 32 H 6.474737 0.000000 33 H 3.096641 4.161173 0.000000 34 H 4.431781 5.006263 4.955059 0.000000 35 H 2.827929 7.117711 4.774110 3.479570 0.000000 36 H 7.848877 8.734543 8.544516 5.221370 5.204331 37 H 9.140931 8.379630 9.278433 5.636653 6.814503 38 H 11.036706 9.124251 10.903828 7.024767 8.939321 39 H 9.433599 7.367289 9.477113 5.013450 8.079081 40 H 7.116498 6.442506 7.555980 2.745172 5.623867 41 H 3.368759 5.269163 4.209914 3.169421 4.519594 42 H 3.389588 7.981364 4.825463 6.929591 6.059129 43 H 2.135596 8.002027 4.102809 6.553201 4.570973 44 H 2.802976 5.152989 2.684237 3.639716 2.561259 45 H 4.102921 4.594124 3.789911 2.552692 3.023438 46 H 4.246935 7.399136 6.235511 2.645291 3.062039 47 H 4.425975 8.583118 6.822669 3.878723 2.513590 48 H 3.064514 7.871963 5.722038 3.742020 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306243 0.000000 38 H 4.708677 2.457353 0.000000 39 H 6.300845 4.958543 4.304358 0.000000 40 H 4.762379 4.299319 4.957738 2.473261 0.000000 41 H 8.205808 8.805901 10.089068 7.325674 5.423857 42 H 11.086977 12.243175 13.918262 11.567074 9.481692 43 H 9.720078 11.164946 13.133949 11.536926 9.226437 44 H 6.026930 7.105295 9.057714 8.292733 6.097804 45 H 4.824241 5.524306 7.339410 6.662776 4.587169 46 H 5.804910 6.869982 8.446138 6.371970 4.036488 47 H 5.371502 6.958573 8.857945 7.541250 5.154877 48 H 6.700666 8.106390 9.918053 8.081846 5.697025 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953017 2.522813 0.000000 44 H 4.472758 5.980395 4.525143 0.000000 45 H 4.562841 7.193157 6.080593 1.772827 0.000000 46 H 3.490853 6.395501 6.058336 4.762405 4.401566 47 H 4.892012 6.872575 5.984580 4.908073 4.821360 48 H 3.550089 5.131428 4.545190 4.413757 4.734835 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305669 0.0724291 0.0656209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9869686252 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= 0.000015 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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2202. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2656 4. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2202. Iteration 1 A^-1*A deviation from orthogonality is 3.66D-15 for 2790 367. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 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 -0.000000036 0.000000038 -0.000000134 2 9 0.000000216 0.000000696 0.000000413 3 9 0.000000126 0.000000841 0.000000167 4 8 0.000000022 0.000000135 -0.000000000 5 7 0.000000200 -0.000000075 0.000000577 6 7 0.000000169 -0.000000185 0.000000371 7 7 0.000000534 -0.000000073 0.000000873 8 7 -0.000000087 -0.000000112 -0.000000259 9 7 -0.000000442 -0.000001493 -0.000000797 10 6 0.000000280 -0.000000169 0.000000614 11 6 0.000000310 0.000000065 0.000000699 12 6 0.000000132 0.000000121 0.000000362 13 6 -0.000000003 0.000000271 0.000000063 14 6 -0.000000016 0.000000364 -0.000000069 15 6 -0.000000088 0.000000537 -0.000000276 16 6 -0.000000018 0.000000094 -0.000000073 17 6 -0.000000189 -0.000000281 -0.000000198 18 6 -0.000000150 -0.000000274 -0.000000388 19 6 -0.000000340 -0.000001323 -0.000000653 20 6 -0.000000190 -0.000000612 -0.000000360 21 6 -0.000000231 -0.000000819 -0.000000365 22 6 -0.000000315 -0.000001063 -0.000000504 23 6 -0.000000294 -0.000001072 -0.000000609 24 6 -0.000000248 -0.000000832 -0.000000536 25 6 -0.000000268 -0.000000566 -0.000000512 26 6 0.000000105 0.000000524 0.000000221 27 6 0.000000070 0.000000590 0.000000155 28 6 0.000000131 0.000000811 0.000000260 29 6 0.000000216 0.000000999 0.000000367 30 6 0.000000238 0.000000968 0.000000415 31 6 0.000000222 0.000000708 0.000000390 32 1 0.000000253 -0.000000435 0.000000631 33 1 0.000000324 0.000000338 0.000000702 34 1 -0.000000040 -0.000000045 -0.000000085 35 1 0.000000042 0.000000453 0.000000065 36 1 -0.000000157 -0.000000379 -0.000000310 37 1 -0.000000189 -0.000000834 -0.000000344 38 1 -0.000000292 -0.000001248 -0.000000516 39 1 -0.000000326 -0.000000820 -0.000000645 40 1 -0.000000225 -0.000000391 -0.000000469 41 1 0.000000046 0.000000420 0.000000033 42 1 0.000000242 0.000001190 0.000000427 43 1 0.000000293 0.000001114 0.000000531 44 1 0.000000218 0.000000239 0.000000471 45 1 0.000000154 -0.000000098 0.000000278 46 1 -0.000000166 0.000000403 -0.000000382 47 1 -0.000000162 0.000000564 -0.000000390 48 1 -0.000000072 0.000000718 -0.000000213 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001493 RMS 0.000000479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000143 RMS 0.000000029 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= 6.37D-12 DEPred=-7.64D-12 R=-8.33D-01 Trust test=-8.33D-01 RLast= 6.11D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 ITU= -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00202 0.00316 0.00326 0.00409 0.00708 Eigenvalues --- 0.00881 0.00952 0.01294 0.01428 0.01647 Eigenvalues --- 0.01805 0.01910 0.02039 0.02073 0.02078 Eigenvalues --- 0.02139 0.02149 0.02169 0.02185 0.02193 Eigenvalues --- 0.02201 0.02211 0.02219 0.02236 0.02240 Eigenvalues --- 0.02254 0.02262 0.02275 0.02293 0.02398 Eigenvalues --- 0.02443 0.02499 0.03194 0.04540 0.04765 Eigenvalues --- 0.04878 0.05014 0.05422 0.05540 0.05596 Eigenvalues --- 0.05745 0.05890 0.06373 0.06731 0.07322 Eigenvalues --- 0.07403 0.08511 0.08635 0.09795 0.12683 Eigenvalues --- 0.14970 0.15363 0.15774 0.15887 0.15955 Eigenvalues --- 0.15979 0.16001 0.16001 0.16008 0.16010 Eigenvalues --- 0.16025 0.16054 0.16141 0.16874 0.18065 Eigenvalues --- 0.19063 0.19435 0.20713 0.21646 0.22101 Eigenvalues --- 0.22211 0.22883 0.23092 0.23467 0.23828 Eigenvalues --- 0.24252 0.24528 0.24787 0.24917 0.25004 Eigenvalues --- 0.25079 0.25335 0.25737 0.26155 0.26671 Eigenvalues --- 0.27482 0.28307 0.29524 0.29900 0.30681 Eigenvalues --- 0.32456 0.33467 0.34459 0.34502 0.34555 Eigenvalues --- 0.34693 0.34697 0.34819 0.34920 0.35344 Eigenvalues --- 0.35419 0.35452 0.35473 0.35495 0.35520 Eigenvalues --- 0.35666 0.35891 0.35983 0.36503 0.36849 Eigenvalues --- 0.39664 0.40735 0.41354 0.42003 0.42443 Eigenvalues --- 0.42957 0.43911 0.45503 0.45794 0.46735 Eigenvalues --- 0.46897 0.46975 0.47362 0.47687 0.47781 Eigenvalues --- 0.48094 0.48548 0.49307 0.51165 0.51903 Eigenvalues --- 0.52687 0.54010 0.54337 0.56576 0.59549 Eigenvalues --- 0.62649 0.68083 1.26515 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-1.71473690D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.02308227D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001841 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 -0.00000 0.00000 -0.00000 -0.00000 3.27903 R2 3.23777 -0.00000 0.00000 -0.00000 -0.00000 3.23777 R3 2.55707 0.00000 0.00000 -0.00000 -0.00000 2.55707 R4 2.53667 0.00000 0.00000 0.00000 0.00000 2.53667 R5 2.64916 0.00000 0.00000 0.00000 0.00000 2.64916 R6 1.84578 0.00000 0.00000 -0.00000 -0.00000 1.84578 R7 2.54818 -0.00000 0.00000 -0.00000 -0.00000 2.54818 R8 2.54156 0.00000 0.00000 -0.00000 -0.00000 2.54156 R9 2.72919 0.00000 0.00000 0.00000 0.00000 2.72919 R10 2.49586 0.00000 0.00000 0.00000 0.00000 2.49586 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49618 0.00000 0.00000 0.00000 0.00000 2.49618 R13 2.46433 -0.00000 0.00000 0.00000 0.00000 2.46433 R14 2.60306 -0.00000 0.00000 -0.00000 -0.00000 2.60306 R15 2.19649 -0.00000 0.00000 0.00000 0.00000 2.19649 R16 2.04433 -0.00000 0.00000 -0.00000 -0.00000 2.04433 R17 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R18 2.93360 -0.00000 0.00000 0.00000 0.00000 2.93360 R19 2.06229 0.00000 0.00000 -0.00000 -0.00000 2.06229 R20 2.06255 -0.00000 0.00000 -0.00000 -0.00000 2.06255 R21 2.95554 -0.00000 0.00000 -0.00000 -0.00000 2.95554 R22 2.87914 -0.00000 0.00000 -0.00000 -0.00000 2.87914 R23 2.89676 -0.00000 0.00000 0.00000 0.00000 2.89676 R24 2.84058 -0.00000 0.00000 0.00000 0.00000 2.84058 R25 2.06661 -0.00000 0.00000 0.00000 0.00000 2.06661 R26 2.06442 -0.00000 0.00000 0.00000 0.00000 2.06442 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06500 -0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59094 0.00000 0.00000 0.00000 0.00000 2.59095 R30 2.04201 -0.00000 0.00000 -0.00000 -0.00000 2.04201 R31 2.77577 0.00000 0.00000 0.00000 0.00000 2.77577 R32 2.70034 0.00000 0.00000 -0.00000 -0.00000 2.70034 R33 2.64985 0.00000 0.00000 0.00000 0.00000 2.64985 R34 2.64868 0.00000 0.00000 -0.00000 -0.00000 2.64868 R35 2.61651 0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05052 -0.00000 0.00000 -0.00000 -0.00000 2.05052 R37 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R38 2.04967 0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64725 0.00000 0.00000 -0.00000 -0.00000 2.64725 R40 2.61851 0.00000 0.00000 0.00000 0.00000 2.61851 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 2.63625 -0.00000 0.00000 0.00000 0.00000 2.63625 R44 2.63798 -0.00000 0.00000 -0.00000 -0.00000 2.63798 R45 2.61936 -0.00000 0.00000 -0.00000 -0.00000 2.61936 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61876 0.00000 0.00000 0.00000 0.00000 2.61876 R48 2.62818 -0.00000 0.00000 -0.00000 -0.00000 2.62818 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61715 0.00000 0.00000 0.00000 0.00000 2.61715 R51 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56465 0.00000 0.00000 0.00000 0.00000 1.56465 A2 1.85758 0.00000 0.00000 0.00000 0.00000 1.85758 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.11036 0.00000 0.00000 -0.00000 -0.00000 2.11036 A5 2.25826 0.00000 0.00000 0.00000 0.00000 2.25826 A6 1.78747 0.00000 0.00000 0.00000 0.00000 1.78747 A7 1.78454 -0.00000 0.00000 0.00000 0.00000 1.78454 A8 1.96018 -0.00000 0.00000 0.00000 0.00000 1.96018 A9 2.01053 -0.00000 0.00000 -0.00000 -0.00000 2.01053 A10 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A11 2.15121 -0.00000 0.00000 0.00000 0.00000 2.15121 A12 1.92827 0.00000 0.00000 -0.00000 -0.00000 1.92827 A13 2.14580 -0.00000 0.00000 -0.00000 -0.00000 2.14580 A14 2.20906 0.00000 0.00000 0.00000 0.00000 2.20906 A15 1.96613 -0.00000 0.00000 -0.00000 -0.00000 1.96613 A16 1.90001 0.00000 0.00000 0.00000 0.00000 1.90001 A17 1.85811 0.00000 0.00000 -0.00000 -0.00000 1.85811 A18 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A19 1.91261 0.00000 0.00000 -0.00000 -0.00000 1.91261 A20 1.89580 -0.00000 0.00000 0.00000 0.00000 1.89580 A21 1.91772 -0.00000 0.00000 -0.00000 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A59 2.09378 -0.00000 0.00000 -0.00000 -0.00000 2.09378 A60 2.09023 -0.00000 0.00000 -0.00000 -0.00000 2.09023 A61 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A62 2.09994 -0.00000 0.00000 -0.00000 -0.00000 2.09994 A63 2.10844 0.00000 0.00000 0.00000 0.00000 2.10844 A64 2.08255 -0.00000 0.00000 0.00000 0.00000 2.08255 A65 2.09216 0.00000 0.00000 -0.00000 -0.00000 2.09216 A66 2.09985 0.00000 0.00000 0.00000 0.00000 2.09985 A67 2.14042 -0.00000 0.00000 -0.00000 -0.00000 2.14042 A68 2.04281 0.00000 0.00000 0.00000 0.00000 2.04281 A69 2.09460 0.00000 0.00000 0.00000 0.00000 2.09460 A70 2.08652 0.00000 0.00000 0.00000 0.00000 2.08652 A71 2.10207 -0.00000 0.00000 -0.00000 -0.00000 2.10207 A72 2.07032 -0.00000 0.00000 -0.00000 -0.00000 2.07032 A73 2.07625 0.00000 0.00000 0.00000 0.00000 2.07626 A74 2.13661 0.00000 0.00000 -0.00000 -0.00000 2.13661 A75 2.06268 -0.00000 0.00000 0.00000 0.00000 2.06268 A76 2.10028 0.00000 0.00000 0.00000 0.00000 2.10028 A77 2.12022 -0.00000 0.00000 -0.00000 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D103 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D104 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D105 -0.01260 0.00000 0.00000 -0.00000 -0.00000 -0.01260 D106 3.12606 0.00000 0.00000 0.00000 0.00000 3.12607 D107 -3.13848 0.00000 0.00000 -0.00000 -0.00000 -3.13848 D108 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D109 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D110 -0.00037 0.00000 0.00000 -0.00000 -0.00000 -0.00037 D111 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D112 -3.14090 -0.00000 0.00000 -0.00000 -0.00000 -3.14090 D113 -3.14117 -0.00000 0.00000 -0.00000 -0.00000 -3.14117 D114 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D115 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D116 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D117 0.00007 -0.00000 0.00000 -0.00000 -0.00000 0.00007 D118 -3.14079 -0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D120 0.00106 -0.00000 0.00000 0.00000 0.00000 0.00106 D121 3.13842 0.00000 0.00000 0.00000 0.00000 3.13842 D122 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D123 -0.00389 0.00000 0.00000 0.00000 0.00000 -0.00389 D124 3.14058 -0.00000 0.00000 -0.00000 -0.00000 3.14058 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=-7.082152D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963930 7.975234 6.692538 2 9 0 -2.001262 10.812196 2.800646 3 9 0 2.380787 9.369808 -0.041611 4 8 0 1.081694 8.427957 4.472777 5 7 0 1.113062 11.199951 5.092890 6 7 0 2.115472 10.928005 5.952834 7 7 0 2.702499 12.609287 4.559577 8 7 0 -0.488441 7.381190 6.490048 9 7 0 3.763521 4.213867 11.973991 10 6 0 3.041953 11.797871 5.593184 11 6 0 1.480435 12.199209 4.271079 12 6 0 -0.110829 10.433501 5.113687 13 6 0 -0.055748 9.193711 4.181044 14 6 0 -1.351872 8.340595 4.376922 15 6 0 -1.362352 7.116077 3.454840 16 6 0 -1.474214 7.892842 5.806630 17 6 0 -2.183561 7.277737 8.049043 18 6 0 -0.863940 7.032998 7.768804 19 6 0 2.979741 4.694534 11.262892 20 6 0 0.123598 6.439556 8.679948 21 6 0 -0.114774 6.363648 10.059694 22 6 0 0.815692 5.790160 10.909669 23 6 0 2.015254 5.284745 10.389202 24 6 0 2.268879 5.362437 9.013683 25 6 0 1.328765 5.935268 8.172202 26 6 0 0.065413 9.648017 2.731832 27 6 0 1.181925 9.294127 1.974003 28 6 0 1.294464 9.726220 0.661786 29 6 0 0.328216 10.510800 0.052514 30 6 0 -0.790364 10.871020 0.796337 31 6 0 -0.900857 10.438657 2.107409 32 1 0 3.995473 11.851800 6.101326 33 1 0 0.834204 12.593222 3.499013 34 1 0 0.907116 7.988422 5.327388 35 1 0 -2.211778 8.973384 4.140055 36 1 0 -2.733604 7.070141 8.955698 37 1 0 -1.028479 6.771450 10.479521 38 1 0 0.624278 5.738269 11.976020 39 1 0 3.197561 4.971629 8.611800 40 1 0 1.519909 5.989501 7.106329 41 1 0 1.956951 8.682329 2.418510 42 1 0 0.450732 10.829925 -0.976326 43 1 0 -1.578965 11.482783 0.372260 44 1 0 -0.940221 11.085500 4.834442 45 1 0 -0.254946 10.108842 6.145721 46 1 0 -0.479323 6.499205 3.636942 47 1 0 -2.254902 6.511470 3.634827 48 1 0 -1.362593 7.423915 2.406345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911406 0.000000 3 F 8.709742 5.418604 0.000000 4 O 4.636741 4.240900 4.791079 0.000000 5 N 5.438707 3.886354 5.596396 2.840682 0.000000 6 N 5.921684 5.186251 6.199335 3.083748 1.348438 7 N 7.624459 5.333736 5.636369 4.485316 2.190196 8 N 2.553808 5.260430 7.406055 2.762323 4.370332 9 N 9.343459 12.685461 13.148018 9.012156 10.157748 10 C 7.203593 5.848405 6.171187 4.056384 2.080486 11 C 6.592254 4.025940 5.235976 3.797634 1.344936 12 C 4.083629 3.011197 5.823804 2.419728 1.444226 13 C 4.031106 2.882710 4.878374 1.401878 2.494510 14 C 2.845048 3.002527 5.874986 2.437019 3.842451 15 C 3.712935 3.807555 5.596031 2.954756 5.048654 16 C 1.735187 4.223311 7.158519 2.932265 4.259154 17 C 1.713355 6.330190 9.522013 4.977406 5.915262 18 C 2.540889 6.344953 8.774481 4.073720 5.332218 19 C 8.184030 11.569174 12.247805 7.977887 9.158267 20 C 3.980067 7.628972 9.473483 4.750997 6.042134 21 C 4.696024 8.720217 10.830568 6.075076 7.040351 22 C 6.069949 9.945468 11.627293 6.961487 7.949163 23 C 6.759906 10.211332 11.208177 6.764273 7.990903 24 C 6.292592 9.302462 9.903024 5.605947 7.126366 25 C 4.977761 7.982927 8.964906 4.467693 6.102915 26 C 5.259497 2.373014 3.623582 2.356324 3.013413 27 C 6.418112 3.622230 2.346423 2.646539 3.655730 28 C 7.587479 4.076257 1.342347 4.031676 4.673272 29 C 7.833086 3.615181 2.350270 4.944157 5.147456 30 C 6.919187 2.342432 3.607214 4.794723 4.710795 31 C 5.598940 1.353145 4.065700 3.683530 3.680834 32 H 7.988152 6.923589 6.819323 4.781734 3.122521 33 H 6.778660 3.420473 5.031733 4.284729 2.135278 34 H 4.104730 4.776692 5.736383 0.976743 3.226658 35 H 2.842042 2.284637 6.223756 3.354870 4.113400 36 H 2.448293 7.240440 10.601747 6.041253 6.839112 37 H 4.419989 8.731498 11.360844 6.578587 7.294766 38 H 6.767159 10.808593 12.676627 7.983878 8.800361 39 H 7.118228 9.742150 9.741284 5.792633 7.451164 40 H 4.921298 7.361790 7.953656 3.615757 5.600737 41 H 6.556094 4.511077 2.589297 2.247397 3.768671 42 H 8.866829 4.503122 2.594368 5.988346 6.116452 43 H 7.359819 2.554423 4.507282 5.764140 5.441631 44 H 4.149900 2.310158 6.143988 3.358791 2.072647 45 H 3.491401 3.838470 6.765822 2.722264 2.042161 46 H 4.205781 4.649471 5.472874 2.618297 5.172280 47 H 3.463369 4.388215 6.570838 3.938014 5.954073 48 H 4.608653 3.470421 4.877693 3.354516 5.254030 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432703 6.421979 0.000000 9 N 9.167881 11.250883 7.627893 0.000000 10 C 1.320751 1.357191 5.724956 9.937428 0.000000 11 C 2.201712 1.320922 5.658057 11.327534 2.085035 12 C 2.430045 3.599430 3.369505 10.037839 3.468639 13 C 3.295635 4.406514 2.967146 10.005783 4.286203 14 C 4.604418 5.890078 2.476140 10.045525 5.721691 15 C 5.732890 6.922341 3.169620 10.357284 6.774187 16 C 4.703130 6.422221 1.304069 8.888479 5.974159 17 C 6.016663 8.029656 2.305341 7.756307 7.332725 18 C 5.229313 7.356196 1.377481 6.858899 6.534014 19 C 8.234065 10.375674 6.482781 1.162331 9.088832 20 C 5.617018 7.854538 2.461083 5.390125 6.837869 21 C 6.532507 8.786143 3.730602 4.829831 7.710085 22 C 7.256520 9.507060 4.874955 3.508159 8.325494 23 C 7.178982 9.386466 5.085958 2.591288 8.153325 24 C 6.353571 8.517271 4.248165 3.509500 7.328865 25 C 5.520138 7.712375 2.867503 4.831652 6.629967 26 C 4.026905 4.366233 4.423737 11.341229 4.654997 27 C 4.401382 4.470751 5.181131 11.509711 4.777752 28 C 5.487580 5.048505 6.530433 12.823738 5.627090 29 C 6.179169 5.509490 7.204390 13.913098 6.302376 30 C 5.919171 5.420667 6.684939 13.783885 6.209303 31 C 4.911721 4.869182 5.359638 12.563991 5.435425 32 H 2.099964 2.150013 6.343733 9.637428 1.081812 33 H 3.230454 2.148390 6.153126 12.272723 3.145201 34 H 3.239206 5.016505 1.915226 8.159880 4.374938 35 H 5.082500 6.127471 3.320759 10.942018 6.139300 36 H 6.885771 8.919598 3.349169 7.712394 8.186268 37 H 6.903062 9.112973 4.071771 5.633643 8.106147 38 H 8.089239 10.321507 5.833800 3.489793 9.127131 39 H 6.612067 8.660220 4.888192 3.492684 7.465510 40 H 5.106277 7.190691 2.519935 5.646308 6.192204 41 H 4.190423 4.534425 4.924462 10.702246 4.578471 42 H 7.127008 6.235607 8.277836 14.915009 7.128100 43 H 6.715613 6.093732 7.445780 14.696239 6.979270 44 H 3.257739 3.958141 4.082530 10.968942 4.115929 45 H 2.515376 4.185040 2.759197 9.212357 3.745352 46 H 5.631215 6.950420 2.986334 9.629687 6.655984 47 H 6.631675 7.912923 3.468297 10.537650 7.735494 48 H 6.078911 6.931771 4.176433 11.319068 6.977640 11 12 13 14 15 11 C 0.000000 12 C 2.521872 0.000000 13 C 3.376534 1.552397 0.000000 14 C 4.787700 2.542295 1.564006 0.000000 15 C 5.880979 3.914509 2.559521 1.532902 0.000000 16 C 5.443590 2.965457 2.519293 1.503169 2.479273 17 C 7.205468 4.782403 4.812480 3.912269 4.669820 18 C 6.664827 4.379525 4.265428 3.667799 4.343455 19 C 10.365979 8.961031 8.922408 8.914775 9.256528 20 C 7.379210 5.359550 5.278037 4.930212 5.474256 21 C 8.372964 6.405209 6.524666 6.142689 6.763630 22 C 9.251415 7.484147 7.590650 7.340288 7.878858 23 C 9.248096 7.672091 7.623011 7.538121 7.927633 24 C 8.357953 6.825589 6.590671 6.593846 6.867447 25 C 7.380971 5.626815 5.335135 5.232166 5.557870 26 C 3.298507 2.514215 1.523577 2.534634 2.995325 27 C 3.715531 3.581480 2.532380 3.619858 3.661984 28 C 4.379184 4.721707 3.806811 4.767104 4.655391 29 C 4.687710 5.080768 4.350507 5.121815 5.094898 30 C 4.358261 4.392345 3.848281 4.420286 4.636206 31 C 3.667638 3.108356 2.562043 3.123455 3.614980 32 H 3.129842 4.455190 5.212035 6.625423 7.624778 33 H 1.081178 2.857386 3.579644 4.861531 5.901349 34 H 4.378951 2.657121 1.921961 2.475972 3.068860 35 H 4.904646 2.737497 2.167646 1.093602 2.154212 36 H 8.124723 5.740399 5.871779 4.948578 5.669381 37 H 8.619743 6.560859 6.817944 6.309398 7.041049 38 H 10.091723 8.347287 8.553606 8.271854 8.857515 39 H 8.603970 7.281090 6.931204 7.069756 7.210111 40 H 6.826470 5.136056 4.615946 4.606998 4.786437 41 H 4.003440 3.821819 2.723783 3.860112 3.813777 42 H 5.520008 6.128683 5.434352 6.172796 6.059305 43 H 5.007393 5.073218 4.697539 5.095315 5.349517 44 H 2.723473 1.091316 2.188170 2.813056 4.223483 45 H 3.300829 1.091452 2.176489 2.731043 4.174186 46 H 6.060761 4.218441 2.781335 2.167862 1.092443 47 H 6.834321 4.708121 3.511275 2.170683 1.092973 48 H 5.862037 4.237242 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735482 6.607681 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719646 3.026244 2.501491 3.716134 1.402242 22 C 5.975445 4.403587 3.772379 2.451177 2.423296 23 C 6.322857 5.203691 4.267626 1.428957 2.798839 24 C 5.540657 4.941975 3.762320 2.451604 2.423591 25 C 4.157489 3.762157 2.485095 3.717191 1.401621 26 C 3.860761 6.240901 5.750922 10.286364 6.758527 27 C 4.869056 7.231766 6.548128 10.520069 7.364668 28 C 6.123420 8.524276 7.900750 11.855018 8.744370 29 C 6.573607 8.983663 8.547366 12.904732 9.541987 30 C 5.868580 8.213064 7.959341 12.724442 9.089803 31 C 4.527047 6.851260 6.606911 11.483765 7.761481 32 H 6.758526 7.930707 7.043808 8.882564 7.136743 33 H 5.722540 7.619977 7.213244 11.281419 8.075559 34 H 2.430955 4.179086 3.163856 7.097583 3.775255 35 H 2.118737 4.261010 4.330079 9.797715 5.699552 36 H 3.489918 1.080586 2.214891 6.603708 2.938924 37 H 4.826189 2.738204 2.728272 4.581820 2.162382 38 H 6.863470 5.067057 4.646696 2.673227 3.406842 39 H 6.182875 5.881436 4.632027 2.674419 3.407154 40 H 3.778452 4.032859 2.685236 4.591847 2.151397 41 H 4.886261 7.128788 6.269239 9.755598 6.899045 42 H 7.638087 10.050613 9.624049 13.922549 10.612539 43 H 6.513910 8.773878 8.661449 13.618663 9.866638 44 H 3.379847 5.136011 5.003905 9.876007 6.124085 45 H 2.551911 3.918844 3.530734 8.121783 4.475406 46 H 2.763979 4.793451 4.183915 8.566042 5.079270 47 H 2.689683 4.480799 4.392782 9.428156 5.578144 48 H 3.434282 5.703981 5.399762 10.234442 6.521949 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426821 1.400862 0.000000 25 C 2.414528 2.788911 2.410298 1.385655 0.000000 26 C 8.032254 9.073202 9.026369 7.917266 6.706578 27 C 8.697559 9.605105 9.358694 8.136138 7.051324 28 C 10.080353 10.988216 10.717689 9.473450 8.413016 29 C 10.841529 11.849046 11.704908 10.515434 9.373682 30 C 10.323885 11.431274 11.449935 10.355106 9.124458 31 C 8.970087 10.101230 10.181091 9.138482 7.876131 32 H 7.917236 8.365085 8.089089 7.319479 6.812137 33 H 9.096740 10.059812 10.113527 9.206200 8.149334 34 H 5.106748 6.000215 5.844639 4.726411 3.533581 35 H 6.800755 8.070078 8.397957 7.541052 6.166344 36 H 2.928516 4.248983 5.272022 5.286251 4.290064 37 H 1.085087 2.132821 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158354 3.409018 3.873519 39 H 3.873716 3.409324 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394009 2.142933 1.084233 41 H 8.249607 9.042505 8.664809 7.390215 6.406710 42 H 11.918941 12.915467 12.742526 11.532534 10.412693 43 H 11.054219 12.213817 12.315567 11.266708 10.003445 44 H 7.090874 8.248166 8.557975 7.779320 6.543228 45 H 5.418976 6.518625 6.814165 6.092885 4.902396 46 H 6.434517 7.421076 7.300057 6.144444 4.914854 47 H 6.773546 7.929197 8.084595 7.121585 5.810547 48 H 7.826555 8.928639 8.928152 7.816277 6.534874 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395956 2.380279 2.723385 2.395500 1.384939 32 H 5.626323 5.611821 6.434449 7.199665 7.211731 33 H 3.139082 3.651108 4.059728 4.058431 3.593001 34 H 3.193685 3.609096 4.993778 5.875526 5.632160 35 H 2.761127 4.038796 4.995883 5.052050 4.099011 36 H 7.294960 8.307921 9.595262 10.023949 9.208585 37 H 8.336541 9.142955 10.512594 11.160010 10.517947 38 H 10.052535 10.629932 12.015190 12.846583 12.382716 39 H 8.139593 8.173563 9.456777 10.591361 10.572975 40 H 5.885280 6.113556 7.452921 8.462777 8.305576 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411440 3.870182 3.380227 2.164331 1.084429 44 H 2.738362 3.986807 4.924684 4.980567 4.046573 45 H 3.459715 4.486824 5.711446 6.134234 5.429871 46 H 3.321291 3.651945 4.734078 5.439957 5.222887 47 H 4.004646 4.723695 5.636629 5.958196 5.404403 48 H 2.663038 3.187347 3.924799 4.234172 3.847351 31 32 33 34 35 31 C 0.000000 32 H 6.474750 0.000000 33 H 3.096635 4.161173 0.000000 34 H 4.431781 5.006258 4.955043 0.000000 35 H 2.827930 7.117712 4.774114 3.479570 0.000000 36 H 7.848880 8.734539 8.544535 5.221371 5.204330 37 H 9.140949 8.379656 9.278475 5.636668 6.814509 38 H 11.036719 9.124267 10.903857 7.024778 8.939325 39 H 9.433585 7.367218 9.477063 5.013436 8.079077 40 H 7.116481 6.442438 7.555929 2.745148 5.623863 41 H 3.368759 5.269180 4.209885 3.169421 4.519594 42 H 3.389588 7.981389 4.825446 6.929591 6.059130 43 H 2.135596 8.002045 4.102809 6.553201 4.570975 44 H 2.802974 5.152988 2.684247 3.639717 2.561263 45 H 4.102919 4.594120 3.789915 2.552693 3.023434 46 H 4.246933 7.399139 6.235496 2.645295 3.062039 47 H 4.425973 8.583119 6.822662 3.878725 2.513590 48 H 3.064512 7.871970 5.722025 3.742023 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306231 0.000000 38 H 4.708673 2.457352 0.000000 39 H 6.300851 4.958543 4.304358 0.000000 40 H 4.762386 4.299319 4.957738 2.473261 0.000000 41 H 8.205808 8.805915 10.089079 7.325657 5.423834 42 H 11.086978 12.243190 13.918274 11.567059 9.481675 43 H 9.720082 11.164963 13.133962 11.536912 9.226422 44 H 6.026946 7.105331 9.057741 8.292713 6.097780 45 H 4.824253 5.524342 7.339436 6.662755 4.587140 46 H 5.804904 6.869976 8.446134 6.371983 4.036505 47 H 5.371493 6.958559 8.857936 7.541268 5.154899 48 H 6.700660 8.106387 9.918051 8.081854 5.697035 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953017 2.522812 0.000000 44 H 4.472758 5.980393 4.525140 0.000000 45 H 4.562843 7.193157 6.080592 1.772827 0.000000 46 H 3.490850 6.395497 6.058333 4.762408 4.401567 47 H 4.892010 6.872571 5.984578 4.908076 4.821359 48 H 3.550087 5.131424 4.545187 4.413758 4.734833 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305668 0.0724292 0.0656209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9870361991 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= -0.000014 -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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 40. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 2856 2396. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 40. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 2856 2396. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 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 -0.000000053 0.000000038 -0.000000041 2 9 0.000000202 0.000000697 0.000000401 3 9 0.000000093 0.000000865 0.000000182 4 8 0.000000011 0.000000114 -0.000000138 5 7 0.000000145 0.000000013 0.000000432 6 7 0.000000281 -0.000000276 0.000000647 7 7 0.000000189 -0.000000066 0.000000773 8 7 -0.000000085 -0.000000120 -0.000000238 9 7 -0.000000461 -0.000001482 -0.000000814 10 6 0.000000299 -0.000000303 0.000000508 11 6 0.000000391 0.000000238 0.000000704 12 6 0.000000272 0.000000063 0.000000298 13 6 0.000000153 0.000000320 0.000000188 14 6 0.000000029 0.000000261 -0.000000041 15 6 -0.000000145 0.000000513 -0.000000251 16 6 -0.000000140 0.000000086 -0.000000199 17 6 -0.000000087 -0.000000206 -0.000000366 18 6 -0.000000193 -0.000000420 -0.000000054 19 6 -0.000000149 -0.000001446 -0.000000503 20 6 -0.000000206 -0.000000546 -0.000000412 21 6 -0.000000241 -0.000000791 -0.000000543 22 6 -0.000000368 -0.000000987 -0.000000480 23 6 -0.000000416 -0.000001013 -0.000000599 24 6 -0.000000350 -0.000000797 -0.000000791 25 6 -0.000000274 -0.000000581 -0.000000445 26 6 0.000000148 0.000000533 0.000000184 27 6 0.000000141 0.000000547 0.000000131 28 6 0.000000116 0.000000825 0.000000187 29 6 0.000000239 0.000001009 0.000000383 30 6 0.000000251 0.000000950 0.000000449 31 6 0.000000120 0.000000778 0.000000256 32 1 0.000000280 -0.000000442 0.000000658 33 1 0.000000377 0.000000324 0.000000806 34 1 -0.000000078 -0.000000048 0.000000009 35 1 0.000000062 0.000000499 0.000000062 36 1 -0.000000125 -0.000000399 -0.000000292 37 1 -0.000000167 -0.000000802 -0.000000322 38 1 -0.000000266 -0.000001233 -0.000000478 39 1 -0.000000299 -0.000000872 -0.000000621 40 1 -0.000000230 -0.000000441 -0.000000454 41 1 0.000000022 0.000000438 0.000000064 42 1 0.000000254 0.000001183 0.000000442 43 1 0.000000288 0.000001109 0.000000542 44 1 0.000000227 0.000000220 0.000000455 45 1 0.000000099 -0.000000047 0.000000338 46 1 -0.000000140 0.000000423 -0.000000382 47 1 -0.000000151 0.000000558 -0.000000403 48 1 -0.000000066 0.000000715 -0.000000230 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001482 RMS 0.000000481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000263 RMS 0.000000046 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= 9.09D-12 DEPred=-7.08D-12 R=-1.28D+00 Trust test=-1.28D+00 RLast= 5.98D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 ITU= 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00204 0.00296 0.00325 0.00408 0.00724 Eigenvalues --- 0.00880 0.00959 0.01299 0.01420 0.01646 Eigenvalues --- 0.01804 0.01911 0.02039 0.02073 0.02078 Eigenvalues --- 0.02139 0.02150 0.02170 0.02185 0.02193 Eigenvalues --- 0.02201 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02255 0.02261 0.02274 0.02294 0.02403 Eigenvalues --- 0.02442 0.02499 0.03199 0.04543 0.04764 Eigenvalues --- 0.04905 0.05010 0.05430 0.05547 0.05599 Eigenvalues --- 0.05729 0.05914 0.06405 0.06727 0.07313 Eigenvalues --- 0.07417 0.08509 0.08632 0.09797 0.12673 Eigenvalues --- 0.14957 0.15361 0.15826 0.15885 0.15956 Eigenvalues --- 0.15979 0.16001 0.16001 0.16009 0.16010 Eigenvalues --- 0.16024 0.16054 0.16139 0.16871 0.18177 Eigenvalues --- 0.19050 0.19435 0.20655 0.21722 0.22114 Eigenvalues --- 0.22248 0.22886 0.23085 0.23467 0.23823 Eigenvalues --- 0.24242 0.24536 0.24786 0.24917 0.25004 Eigenvalues --- 0.25081 0.25330 0.25736 0.26166 0.26661 Eigenvalues --- 0.27459 0.28312 0.29523 0.29876 0.30674 Eigenvalues --- 0.32479 0.33480 0.34458 0.34505 0.34554 Eigenvalues --- 0.34692 0.34702 0.34813 0.34916 0.35343 Eigenvalues --- 0.35419 0.35454 0.35476 0.35495 0.35521 Eigenvalues --- 0.35666 0.35891 0.35985 0.36497 0.36915 Eigenvalues --- 0.39676 0.40832 0.41363 0.42050 0.42439 Eigenvalues --- 0.42940 0.43969 0.45504 0.45715 0.46729 Eigenvalues --- 0.46901 0.46977 0.47408 0.47684 0.47779 Eigenvalues --- 0.48095 0.48554 0.49260 0.51261 0.51895 Eigenvalues --- 0.52687 0.54018 0.54349 0.56586 0.59526 Eigenvalues --- 0.62577 0.68111 1.26558 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-3.89519717D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.03787089D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002682 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 0.00000 0.00000 0.00000 0.00000 3.27903 R2 3.23777 -0.00000 0.00000 0.00000 0.00000 3.23777 R3 2.55707 0.00000 0.00000 0.00000 0.00000 2.55707 R4 2.53667 -0.00000 0.00000 -0.00000 -0.00000 2.53667 R5 2.64916 -0.00000 0.00000 -0.00000 -0.00000 2.64916 R6 1.84578 0.00000 0.00000 -0.00000 -0.00000 1.84578 R7 2.54818 0.00000 0.00000 0.00000 0.00000 2.54818 R8 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R9 2.72919 -0.00000 0.00000 -0.00000 -0.00000 2.72919 R10 2.49586 0.00000 0.00000 -0.00000 -0.00000 2.49586 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49618 -0.00000 0.00000 -0.00000 -0.00000 2.49618 R13 2.46433 0.00000 0.00000 0.00000 0.00000 2.46433 R14 2.60306 0.00000 0.00000 0.00000 0.00000 2.60306 R15 2.19649 -0.00000 0.00000 -0.00000 -0.00000 2.19649 R16 2.04433 0.00000 0.00000 -0.00000 -0.00000 2.04433 R17 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R18 2.93360 0.00000 0.00000 -0.00000 -0.00000 2.93360 R19 2.06229 -0.00000 0.00000 0.00000 0.00000 2.06229 R20 2.06255 0.00000 0.00000 0.00000 0.00000 2.06255 R21 2.95554 0.00000 0.00000 0.00000 0.00000 2.95554 R22 2.87914 0.00000 0.00000 0.00000 0.00000 2.87914 R23 2.89676 -0.00000 0.00000 -0.00000 -0.00000 2.89676 R24 2.84058 0.00000 0.00000 -0.00000 -0.00000 2.84058 R25 2.06661 0.00000 0.00000 -0.00000 -0.00000 2.06661 R26 2.06442 0.00000 0.00000 0.00000 0.00000 2.06442 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59095 -0.00000 0.00000 -0.00000 -0.00000 2.59094 R30 2.04201 -0.00000 0.00000 0.00000 0.00000 2.04201 R31 2.77577 -0.00000 0.00000 -0.00000 -0.00000 2.77577 R32 2.70034 0.00000 0.00000 0.00000 0.00000 2.70034 R33 2.64985 -0.00000 0.00000 -0.00000 -0.00000 2.64985 R34 2.64868 -0.00000 0.00000 0.00000 0.00000 2.64868 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05052 -0.00000 0.00000 0.00000 0.00000 2.05052 R37 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64725 0.00000 0.00000 0.00000 0.00000 2.64725 R40 2.61851 -0.00000 0.00000 -0.00000 -0.00000 2.61851 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 2.63625 0.00000 0.00000 0.00000 0.00000 2.63625 R44 2.63798 0.00000 0.00000 0.00000 0.00000 2.63798 R45 2.61936 0.00000 0.00000 0.00000 0.00000 2.61936 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61876 -0.00000 0.00000 -0.00000 -0.00000 2.61876 R48 2.62818 -0.00000 0.00000 -0.00000 -0.00000 2.62818 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61715 -0.00000 0.00000 -0.00000 -0.00000 2.61715 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56465 0.00000 0.00000 -0.00000 -0.00000 1.56465 A2 1.85758 -0.00000 0.00000 0.00000 0.00000 1.85758 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.11036 0.00000 0.00000 0.00000 0.00000 2.11036 A5 2.25826 -0.00000 0.00000 -0.00000 -0.00000 2.25826 A6 1.78747 -0.00000 0.00000 -0.00000 -0.00000 1.78747 A7 1.78454 0.00000 0.00000 0.00000 0.00000 1.78454 A8 1.96018 0.00000 0.00000 -0.00000 -0.00000 1.96018 A9 2.01053 0.00000 0.00000 0.00000 0.00000 2.01053 A10 2.12142 -0.00000 0.00000 -0.00000 -0.00000 2.12142 A11 2.15121 -0.00000 0.00000 -0.00000 -0.00000 2.15121 A12 1.92827 -0.00000 0.00000 0.00000 0.00000 1.92827 A13 2.14580 -0.00000 0.00000 -0.00000 -0.00000 2.14580 A14 2.20906 0.00000 0.00000 0.00000 0.00000 2.20906 A15 1.96613 0.00000 0.00000 0.00000 0.00000 1.96613 A16 1.90001 -0.00000 0.00000 -0.00000 -0.00000 1.90001 A17 1.85811 -0.00000 0.00000 0.00000 0.00000 1.85811 A18 1.92877 -0.00000 0.00000 -0.00000 -0.00000 1.92877 A19 1.91261 -0.00000 0.00000 0.00000 0.00000 1.91261 A20 1.89580 0.00000 0.00000 -0.00000 -0.00000 1.89580 A21 1.91772 0.00000 0.00000 0.00000 0.00000 1.91772 A22 1.92664 0.00000 0.00000 -0.00000 -0.00000 1.92664 A23 1.87161 -0.00000 0.00000 0.00000 0.00000 1.87161 A24 1.90814 -0.00000 0.00000 -0.00000 -0.00000 1.90814 A25 1.91361 0.00000 0.00000 -0.00000 -0.00000 1.91361 A26 1.92589 0.00000 0.00000 0.00000 0.00000 1.92589 A27 1.94557 0.00000 0.00000 -0.00000 -0.00000 1.94557 A28 1.92735 -0.00000 0.00000 -0.00000 -0.00000 1.92735 A29 1.88481 -0.00000 0.00000 -0.00000 -0.00000 1.88481 A30 1.91094 0.00000 0.00000 0.00000 0.00000 1.91094 A31 1.90346 0.00000 0.00000 0.00000 0.00000 1.90346 A32 1.89059 -0.00000 0.00000 0.00000 0.00000 1.89059 A33 1.92333 -0.00000 0.00000 -0.00000 -0.00000 1.92333 A34 1.92668 0.00000 0.00000 0.00000 0.00000 1.92668 A35 1.93064 0.00000 0.00000 0.00000 0.00000 1.93064 A36 1.89681 0.00000 0.00000 0.00000 0.00000 1.89681 A37 1.89567 0.00000 0.00000 -0.00000 -0.00000 1.89567 A38 1.88984 -0.00000 0.00000 0.00000 0.00000 1.88984 A39 1.98237 -0.00000 0.00000 -0.00000 -0.00000 1.98237 A40 2.14282 0.00000 0.00000 0.00000 0.00000 2.14282 A41 2.15772 -0.00000 0.00000 -0.00000 -0.00000 2.15772 A42 1.92753 0.00000 0.00000 -0.00000 -0.00000 1.92753 A43 2.10674 0.00000 0.00000 0.00000 0.00000 2.10675 A44 2.24865 -0.00000 0.00000 -0.00000 -0.00000 2.24865 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08828 -0.00000 0.00000 -0.00000 -0.00000 2.08828 A47 2.20485 0.00000 0.00000 -0.00000 -0.00000 2.20485 A48 2.11523 -0.00000 0.00000 -0.00000 -0.00000 2.11523 A49 2.09293 0.00000 0.00000 -0.00000 -0.00000 2.09293 A50 2.07503 0.00000 0.00000 0.00000 0.00000 2.07503 A51 2.10856 0.00000 0.00000 -0.00000 -0.00000 2.10856 A52 2.09844 0.00000 0.00000 -0.00000 -0.00000 2.09844 A53 2.07604 -0.00000 0.00000 0.00000 0.00000 2.07604 A54 2.09029 -0.00000 0.00000 -0.00000 -0.00000 2.09029 A55 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A56 2.09297 -0.00000 0.00000 0.00000 0.00000 2.09297 A57 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A58 2.09562 0.00000 0.00000 -0.00000 -0.00000 2.09562 A59 2.09378 -0.00000 0.00000 0.00000 0.00000 2.09378 A60 2.09023 -0.00000 0.00000 -0.00000 -0.00000 2.09023 A61 2.09301 -0.00000 0.00000 -0.00000 -0.00000 2.09301 A62 2.09994 0.00000 0.00000 0.00000 0.00000 2.09994 A63 2.10844 0.00000 0.00000 -0.00000 -0.00000 2.10844 A64 2.08255 0.00000 0.00000 -0.00000 -0.00000 2.08255 A65 2.09216 -0.00000 0.00000 0.00000 0.00000 2.09216 A66 2.09985 -0.00000 0.00000 -0.00000 -0.00000 2.09985 A67 2.14042 0.00000 0.00000 0.00000 0.00000 2.14042 A68 2.04281 -0.00000 0.00000 -0.00000 -0.00000 2.04281 A69 2.09460 -0.00000 0.00000 0.00000 0.00000 2.09460 A70 2.08652 -0.00000 0.00000 -0.00000 -0.00000 2.08652 A71 2.10207 0.00000 0.00000 0.00000 0.00000 2.10207 A72 2.07032 0.00000 0.00000 0.00000 0.00000 2.07032 A73 2.07626 -0.00000 0.00000 -0.00000 -0.00000 2.07626 A74 2.13661 0.00000 0.00000 0.00000 0.00000 2.13661 A75 2.06268 0.00000 0.00000 -0.00000 -0.00000 2.06268 A76 2.10028 -0.00000 0.00000 -0.00000 -0.00000 2.10028 A77 2.12022 0.00000 0.00000 0.00000 0.00000 2.12022 A78 2.08244 0.00000 0.00000 0.00000 0.00000 2.08244 A79 2.11981 0.00000 0.00000 0.00000 0.00000 2.11981 A80 2.08094 -0.00000 0.00000 -0.00000 -0.00000 2.08094 A81 2.08299 0.00000 0.00000 0.00000 0.00000 2.08299 A82 2.05295 -0.00000 0.00000 -0.00000 -0.00000 2.05295 A83 2.14724 -0.00000 0.00000 0.00000 0.00000 2.14724 A84 3.14101 -0.00000 0.00000 0.00000 0.00000 3.14101 A85 3.14243 -0.00000 0.00000 -0.00000 -0.00000 3.14243 D1 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D2 3.11764 0.00000 0.00000 0.00001 0.00001 3.11764 D3 0.00680 -0.00000 0.00000 -0.00000 -0.00000 0.00680 D4 -3.11241 -0.00000 0.00000 0.00000 0.00000 -3.11240 D5 1.26821 -0.00000 0.00000 -0.00000 -0.00000 1.26821 D6 -0.83759 0.00000 0.00000 -0.00000 -0.00000 -0.83759 D7 -2.93621 -0.00000 0.00000 -0.00000 -0.00000 -2.93621 D8 0.00279 -0.00000 0.00000 -0.00000 -0.00000 0.00279 D9 3.11014 -0.00000 0.00000 0.00000 0.00000 3.11014 D10 -0.00386 0.00000 0.00000 0.00000 0.00000 -0.00386 D11 -3.13549 0.00000 0.00000 0.00000 0.00000 -3.13549 D12 -3.10744 0.00000 0.00000 -0.00000 -0.00000 -3.10744 D13 0.04412 0.00000 0.00000 -0.00000 -0.00000 0.04412 D14 -1.56807 0.00000 0.00000 0.00002 0.00002 -1.56805 D15 2.56939 0.00000 0.00000 0.00002 0.00002 2.56941 D16 0.52869 0.00000 0.00000 0.00002 0.00002 0.52871 D17 1.53180 0.00000 0.00000 0.00002 0.00002 1.53182 D18 -0.61393 0.00000 0.00000 0.00002 0.00002 -0.61391 D19 -2.65463 0.00000 0.00000 0.00002 0.00002 -2.65461 D20 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D21 3.13317 0.00000 0.00000 0.00000 0.00000 3.13317 D22 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D23 -3.13523 0.00000 0.00000 0.00000 0.00000 -3.13523 D24 0.00303 0.00000 0.00000 -0.00000 -0.00000 0.00303 D25 3.13421 0.00000 0.00000 -0.00000 -0.00000 3.13421 D26 -0.00791 -0.00000 0.00000 -0.00000 -0.00000 -0.00791 D27 -3.12469 -0.00000 0.00000 -0.00001 -0.00001 -3.12470 D28 0.01347 -0.00000 0.00000 0.00000 0.00000 0.01347 D29 3.14091 0.00000 0.00000 0.00000 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0.00000 0.00000 3.14058 D85 0.00622 -0.00000 0.00000 -0.00000 -0.00000 0.00622 D86 3.13849 -0.00000 0.00000 -0.00000 -0.00000 3.13849 D87 -3.11695 0.00000 0.00000 0.00000 0.00000 -3.11695 D88 0.01532 0.00000 0.00000 0.00000 0.00000 0.01532 D89 3.13930 0.00000 0.00000 0.00000 0.00000 3.13930 D90 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D91 0.00699 0.00000 0.00000 0.00000 0.00000 0.00699 D92 -3.13128 0.00000 0.00000 0.00000 0.00000 -3.13128 D93 3.14085 0.00000 0.00000 0.00000 0.00000 3.14085 D94 0.00272 0.00000 0.00000 0.00000 0.00000 0.00273 D95 -0.00406 0.00000 0.00000 -0.00000 -0.00000 -0.00406 D96 3.14100 0.00000 0.00000 -0.00000 -0.00000 3.14100 D97 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00011 D98 -3.13346 0.00000 0.00000 -0.00000 -0.00000 -3.13346 D99 3.13801 -0.00000 0.00000 -0.00000 -0.00000 3.13801 D100 0.00466 0.00000 0.00000 -0.00000 -0.00000 0.00466 D101 -3.12612 0.00000 0.00000 0.00000 0.00000 -3.12612 D102 0.01441 0.00000 0.00000 -0.00000 -0.00000 0.01441 D103 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D104 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D105 -0.01260 -0.00000 0.00000 0.00000 0.00000 -0.01260 D106 3.12607 -0.00000 0.00000 -0.00000 -0.00000 3.12606 D107 -3.13848 -0.00000 0.00000 0.00000 0.00000 -3.13848 D108 0.00019 -0.00000 0.00000 0.00000 0.00000 0.00019 D109 3.14106 -0.00000 0.00000 -0.00000 -0.00000 3.14106 D110 -0.00037 -0.00000 0.00000 -0.00000 -0.00000 -0.00037 D111 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D112 -3.14090 0.00000 0.00000 0.00000 0.00000 -3.14090 D113 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14117 D114 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D115 0.00026 -0.00000 0.00000 0.00000 0.00000 0.00026 D116 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D117 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D120 0.00106 0.00000 0.00000 -0.00000 -0.00000 0.00106 D121 3.13842 -0.00000 0.00000 -0.00000 -0.00000 3.13842 D122 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D123 -0.00389 0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14058 0.00000 0.00000 0.00000 0.00000 3.14058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000160 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.466219D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963925 7.975240 6.692538 2 9 0 -2.001262 10.812188 2.800645 3 9 0 2.380801 9.369825 -0.041604 4 8 0 1.081698 8.427954 4.472778 5 7 0 1.113053 11.199954 5.092890 6 7 0 2.115477 10.928003 5.952817 7 7 0 2.702468 12.609316 4.559580 8 7 0 -0.488441 7.381180 6.490044 9 7 0 3.763514 4.213853 11.973991 10 6 0 3.041944 11.797885 5.593168 11 6 0 1.480404 12.199232 4.271092 12 6 0 -0.110831 10.433494 5.113690 13 6 0 -0.055744 9.193706 4.181044 14 6 0 -1.351867 8.340586 4.376918 15 6 0 -1.362341 7.116069 3.454837 16 6 0 -1.474212 7.892835 5.806627 17 6 0 -2.183557 7.277745 8.049044 18 6 0 -0.863938 7.032997 7.768803 19 6 0 2.979735 4.694522 11.262892 20 6 0 0.123598 6.439553 8.679948 21 6 0 -0.114756 6.363688 10.059699 22 6 0 0.815709 5.790197 10.909674 23 6 0 2.015249 5.284736 10.389202 24 6 0 2.268856 5.362388 9.013676 25 6 0 1.328745 5.935222 8.172195 26 6 0 0.065418 9.648016 2.731834 27 6 0 1.181933 9.294133 1.974007 28 6 0 1.294474 9.726230 0.661791 29 6 0 0.328224 10.510807 0.052519 30 6 0 -0.790359 10.871021 0.796340 31 6 0 -0.900854 10.438654 2.107410 32 1 0 3.995471 11.851814 6.101297 33 1 0 0.834158 12.593252 3.499043 34 1 0 0.907120 7.988417 5.327387 35 1 0 -2.211774 8.973373 4.140048 36 1 0 -2.733598 7.070154 8.955701 37 1 0 -1.028443 6.771526 10.479528 38 1 0 0.624310 5.738339 11.976030 39 1 0 3.197521 4.971544 8.611790 40 1 0 1.519873 5.989423 7.106318 41 1 0 1.956960 8.682337 2.418514 42 1 0 0.450743 10.829936 -0.976320 43 1 0 -1.578962 11.482782 0.372262 44 1 0 -0.940229 11.085487 4.834448 45 1 0 -0.254945 10.108832 6.145725 46 1 0 -0.479310 6.499200 3.636942 47 1 0 -2.254890 6.511459 3.634820 48 1 0 -1.362579 7.423906 2.406342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911397 0.000000 3 F 8.709743 5.418604 0.000000 4 O 4.636739 4.240901 4.791078 0.000000 5 N 5.438695 3.886349 5.596391 2.840689 0.000000 6 N 5.921683 5.186245 6.199306 3.083742 1.348438 7 N 7.624446 5.333722 5.636370 4.485334 2.190196 8 N 2.553808 5.260429 7.406058 2.762324 4.370339 9 N 9.343458 12.685461 13.148021 9.012157 10.157760 10 C 7.203589 5.848394 6.171163 4.056387 2.080486 11 C 6.592235 4.025929 5.235992 3.797655 1.344937 12 C 4.083615 3.011198 5.823803 2.419728 1.444226 13 C 4.031101 2.882711 4.878374 1.401877 2.494510 14 C 2.845049 3.002527 5.874988 2.437019 3.842451 15 C 3.712944 3.807557 5.596036 2.954754 5.048655 16 C 1.735187 4.223308 7.158521 2.932266 4.259155 17 C 1.713355 6.330183 9.522014 4.977404 5.915252 18 C 2.540889 6.344949 8.774483 4.073719 5.332217 19 C 8.184030 11.569174 12.247808 7.977888 9.158279 20 C 3.980067 7.628969 9.473485 4.750997 6.042137 21 C 4.696024 8.720202 10.830558 6.075062 7.040325 22 C 6.069950 9.945455 11.627285 6.961476 7.949142 23 C 6.759905 10.211331 11.208179 6.764274 7.990912 24 C 6.292590 9.302472 9.903039 5.605961 7.126404 25 C 4.977759 7.982938 8.964922 4.467710 6.102954 26 C 5.259494 2.373014 3.623582 2.356324 3.013410 27 C 6.418112 3.622230 2.346423 2.646539 3.655726 28 C 7.587479 4.076257 1.342347 4.031676 4.673266 29 C 7.833084 3.615181 2.350270 4.944157 5.147449 30 C 6.919183 2.342432 3.607214 4.794723 4.710788 31 C 5.598935 1.353145 4.065700 3.683530 3.680828 32 H 7.988153 6.923578 6.819287 4.781733 3.122521 33 H 6.778634 3.420461 5.031776 4.284757 2.135278 34 H 4.104729 4.776693 5.736383 0.976743 3.226666 35 H 2.842042 2.284635 6.223756 3.354869 4.113399 36 H 2.448294 7.240432 10.601748 6.041251 6.839100 37 H 4.419991 8.731470 11.360824 6.578564 7.294714 38 H 6.767160 10.808574 12.676612 7.983860 8.800325 39 H 7.118226 9.742170 9.741311 5.792659 7.451225 40 H 4.921294 7.361812 7.953685 3.615794 5.600806 41 H 6.556095 4.511077 2.589298 2.247397 3.768669 42 H 8.866827 4.503122 2.594367 5.988346 6.116444 43 H 7.359813 2.554423 4.507282 5.764140 5.441623 44 H 4.149877 2.310159 6.143990 3.358791 2.072646 45 H 3.491389 3.838475 6.765820 2.722264 2.042162 46 H 4.205790 4.649473 5.472881 2.618293 5.172282 47 H 3.463383 4.388217 6.570843 3.938012 5.954074 48 H 4.608661 3.470425 4.877697 3.354513 5.254031 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432714 6.421993 0.000000 9 N 9.167899 11.250915 7.627892 0.000000 10 C 1.320751 1.357191 5.724971 9.937459 0.000000 11 C 2.201712 1.320921 5.658067 11.327555 2.085035 12 C 2.430046 3.599429 3.369504 10.037839 3.468639 13 C 3.295628 4.406519 2.967147 10.005783 4.286201 14 C 4.604417 5.890080 2.476140 10.045524 5.721692 15 C 5.732885 6.922347 3.169617 10.357279 6.774186 16 C 4.703136 6.422225 1.304069 8.888479 5.974165 17 C 6.016664 8.029648 2.305341 7.756306 7.332725 18 C 5.229321 7.356201 1.377481 6.858898 6.534024 19 C 8.234083 10.375703 6.482780 1.162331 9.088861 20 C 5.617029 7.854551 2.461083 5.390125 6.837885 21 C 6.532488 8.786121 3.730598 4.829832 7.710068 22 C 7.256507 9.507047 4.874952 3.508159 8.325484 23 C 7.178998 9.386491 5.085958 2.591289 8.153352 24 C 6.353618 8.517333 4.248167 3.509501 7.328927 25 C 5.520186 7.712434 2.867506 4.831652 6.630027 26 C 4.026889 4.366232 4.423737 11.341230 4.654984 27 C 4.401359 4.470755 5.181133 11.509713 4.777734 28 C 5.487554 5.048503 6.530435 12.823740 5.627067 29 C 6.179146 5.509480 7.204391 13.913100 6.302352 30 C 5.919154 5.420653 6.684940 13.783886 6.209282 31 C 4.911707 4.869172 5.359638 12.563992 5.435410 32 H 2.099964 2.150013 6.343750 9.637468 1.081812 33 H 3.230455 2.148390 6.153134 12.272742 3.145201 34 H 3.239207 5.016524 1.915228 8.159881 4.374947 35 H 5.082501 6.127468 3.320759 10.942018 6.139298 36 H 6.885772 8.919586 3.349169 7.712392 8.186267 37 H 6.903018 9.112917 4.071764 5.633645 8.106100 38 H 8.089208 10.321472 5.833796 3.489794 9.127101 39 H 6.612138 8.660314 4.888196 3.492683 7.465602 40 H 5.106357 7.190785 2.519942 5.646309 6.192298 41 H 4.190398 4.534436 4.924465 10.702248 4.578456 42 H 7.126984 6.235596 8.277837 14.915011 7.128073 43 H 6.715597 6.093714 7.445779 14.696240 6.979249 44 H 3.257743 3.958136 4.082524 10.968939 4.115929 45 H 2.515384 4.185040 2.759196 9.212355 3.745357 46 H 5.631208 6.950431 2.986330 9.629681 6.655984 47 H 6.631672 7.912928 3.468294 10.537644 7.735495 48 H 6.078902 6.931776 4.176430 11.319062 6.977634 11 12 13 14 15 11 C 0.000000 12 C 2.521871 0.000000 13 C 3.376543 1.552397 0.000000 14 C 4.787703 2.542295 1.564006 0.000000 15 C 5.880988 3.914509 2.559521 1.532902 0.000000 16 C 5.443590 2.965454 2.519293 1.503169 2.479274 17 C 7.205454 4.782389 4.812475 3.912269 4.669826 18 C 6.664826 4.379517 4.265426 3.667798 4.343456 19 C 10.365998 8.961031 8.922407 8.914774 9.256524 20 C 7.379216 5.359544 5.278035 4.930211 5.474255 21 C 8.372937 6.405180 6.524651 6.142684 6.763634 22 C 9.251396 7.484124 7.590637 7.340284 7.878860 23 C 9.248111 7.672088 7.623010 7.538119 7.927629 24 C 8.358002 6.825608 6.590683 6.593848 6.867437 25 C 7.381018 5.626836 5.335149 5.232168 5.557860 26 C 3.298515 2.514215 1.523577 2.534635 2.995328 27 C 3.715546 3.581479 2.532380 3.619859 3.661988 28 C 4.379196 4.721706 3.806811 4.767106 4.655396 29 C 4.687714 5.080768 4.350507 5.121816 5.094902 30 C 4.358258 4.392346 3.848281 4.420287 4.636209 31 C 3.667635 3.108357 2.562043 3.123455 3.614983 32 H 3.129842 4.455190 5.212030 6.625423 7.624774 33 H 1.081178 2.857384 3.579660 4.861536 5.901364 34 H 4.378970 2.657121 1.921961 2.475972 3.068858 35 H 4.904642 2.737497 2.167647 1.093602 2.154212 36 H 8.124704 5.740384 5.871774 4.948579 5.669389 37 H 8.619686 6.560811 6.817918 6.309390 7.041057 38 H 10.091684 8.347252 8.553586 8.271848 8.857520 39 H 8.604046 7.281126 6.931226 7.069761 7.210096 40 H 6.826550 5.136101 4.615976 4.607004 4.786419 41 H 4.003461 3.821817 2.723782 3.860114 3.813780 42 H 5.520010 6.128683 5.434352 6.172797 6.059310 43 H 5.007384 5.073219 4.697539 5.095315 5.349521 44 H 2.723465 1.091316 2.188169 2.813051 4.223480 45 H 3.300826 1.091453 2.176489 2.731045 4.174187 46 H 6.060775 4.218439 2.781334 2.167862 1.092443 47 H 6.834327 4.708121 3.511275 2.170683 1.092973 48 H 5.862046 4.237243 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735481 6.607680 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719643 3.026247 2.501490 3.716135 1.402242 22 C 5.975443 4.403589 3.772379 2.451178 2.423296 23 C 6.322856 5.203690 4.267625 1.428958 2.798838 24 C 5.540658 4.941972 3.762319 2.451604 2.423591 25 C 4.157491 3.762153 2.485095 3.717191 1.401621 26 C 3.860761 6.240897 5.750920 10.286364 6.758526 27 C 4.869058 7.231765 6.548129 10.520071 7.364669 28 C 6.123422 8.524276 7.900751 11.855021 8.744371 29 C 6.573608 8.983661 8.547366 12.904733 9.541987 30 C 5.868580 8.213060 7.959340 12.724443 9.089802 31 C 4.527046 6.851255 6.606908 11.483765 7.761479 32 H 6.758534 7.930713 7.043822 8.882601 7.136764 33 H 5.722538 7.619956 7.213239 11.281435 8.075560 34 H 2.430956 4.179086 3.163856 7.097583 3.775255 35 H 2.118737 4.261009 4.330079 9.797715 5.699552 36 H 3.489918 1.080586 2.214890 6.603705 2.938923 37 H 4.826184 2.738211 2.728271 4.581822 2.162382 38 H 6.863467 5.067061 4.646696 2.673227 3.406842 39 H 6.182877 5.881432 4.632026 2.674418 3.407154 40 H 3.778455 4.032853 2.685236 4.591848 2.151397 41 H 4.886263 7.128789 6.269241 9.755601 6.899047 42 H 7.638088 10.050612 9.624048 13.922550 10.612539 43 H 6.513909 8.773873 8.661446 13.618663 9.866635 44 H 3.379837 5.135990 5.003892 9.876003 6.124075 45 H 2.551910 3.918830 3.530725 8.121780 4.475398 46 H 2.763979 4.793458 4.183916 8.566036 5.079268 47 H 2.689684 4.480810 4.392785 9.428151 5.578143 48 H 3.434282 5.703986 5.399763 10.234437 6.521948 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788973 2.426822 1.400863 0.000000 25 C 2.414528 2.788912 2.410298 1.385655 0.000000 26 C 8.032240 9.073190 9.026369 7.917278 6.706591 27 C 8.697547 9.605095 9.358696 8.136152 7.051339 28 C 10.080341 10.988206 10.717691 9.473464 8.413031 29 C 10.841517 11.849035 11.704909 10.515447 9.373696 30 C 10.323871 11.431263 11.449935 10.355117 9.124470 31 C 8.970072 10.101218 10.181090 9.138493 7.876143 32 H 7.917224 8.365081 8.089123 7.319550 6.812203 33 H 9.096709 10.059789 10.113539 9.206245 8.149376 34 H 5.106736 6.000205 5.844639 4.726424 3.533597 35 H 6.800750 8.070074 8.397957 7.541055 6.166348 36 H 2.928522 4.248986 5.272019 5.286244 4.290056 37 H 1.085087 2.132822 3.388622 3.873832 3.402870 38 H 2.146999 1.084637 2.158354 3.409019 3.873519 39 H 3.873717 3.409325 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394010 2.142933 1.084233 41 H 8.249596 9.042496 8.664811 7.390230 6.406726 42 H 11.918929 12.915457 12.742527 11.532547 10.412706 43 H 11.054205 12.213804 12.315567 11.266719 10.003456 44 H 7.090842 8.248139 8.557970 7.779334 6.543243 45 H 5.418944 6.518599 6.814160 6.092902 4.902416 46 H 6.434522 7.421078 7.300052 6.144431 4.914841 47 H 6.773557 7.929205 8.084590 7.121568 5.810530 48 H 7.826557 8.928640 8.928148 7.816268 6.534866 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395957 2.380279 2.723385 2.395500 1.384939 32 H 5.626306 5.611796 6.434417 7.199633 7.211705 33 H 3.139105 3.651146 4.059766 4.058457 3.593012 34 H 3.193686 3.609097 4.993778 5.875526 5.632160 35 H 2.761126 4.038796 4.995882 5.052049 4.099009 36 H 7.294957 8.307920 9.595262 10.023947 9.208580 37 H 8.336516 9.142932 10.512572 11.159987 10.517922 38 H 10.052517 10.629915 12.015173 12.846566 12.382697 39 H 8.139616 8.173588 9.456802 10.591384 10.572997 40 H 5.885309 6.113586 7.452950 8.462803 8.305601 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411440 3.870182 3.380227 2.164331 1.084430 44 H 2.738363 3.986809 4.924686 4.980570 4.046575 45 H 3.459716 4.486823 5.711445 6.134234 5.429873 46 H 3.321294 3.651950 4.734084 5.439963 5.222891 47 H 4.004648 4.723699 5.636634 5.958200 5.404406 48 H 2.663041 3.187351 3.924803 4.234177 3.847356 31 32 33 34 35 31 C 0.000000 32 H 6.474732 0.000000 33 H 3.096643 4.161173 0.000000 34 H 4.431781 5.006265 4.955065 0.000000 35 H 2.827929 7.117711 4.774109 3.479571 0.000000 36 H 7.848875 8.734545 8.544508 5.221370 5.204331 37 H 9.140923 8.379615 9.278413 5.636647 6.814500 38 H 11.036700 9.124242 10.903815 7.024762 8.939319 39 H 9.433606 7.367320 9.477135 5.013458 8.079083 40 H 7.116507 6.442537 7.556004 2.745185 5.623870 41 H 3.368759 5.269156 4.209927 3.169421 4.519594 42 H 3.389588 7.981354 4.825471 6.929591 6.059129 43 H 2.135596 8.002020 4.102810 6.553201 4.570973 44 H 2.802977 5.152989 2.684233 3.639716 2.561258 45 H 4.102922 4.594126 3.789909 2.552692 3.023439 46 H 4.246936 7.399135 6.235518 2.645290 3.062039 47 H 4.425976 8.583118 6.822672 3.878723 2.513590 48 H 3.064516 7.871961 5.722044 3.742019 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306248 0.000000 38 H 4.708680 2.457353 0.000000 39 H 6.300842 4.958543 4.304358 0.000000 40 H 4.762375 4.299319 4.957738 2.473262 0.000000 41 H 8.205808 8.805894 10.089063 7.325683 5.423867 42 H 11.086976 12.243167 13.918256 11.567083 9.481701 43 H 9.720077 11.164937 13.133943 11.536933 9.226445 44 H 6.026923 7.105278 9.057702 8.292743 6.097816 45 H 4.824237 5.524289 7.339398 6.662787 4.587184 46 H 5.804912 6.869985 8.446140 6.371965 4.036481 47 H 5.371506 6.958580 8.857951 7.541243 5.154867 48 H 6.700668 8.106392 9.918054 8.081842 5.697021 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953017 2.522813 0.000000 44 H 4.472758 5.980396 4.525143 0.000000 45 H 4.562840 7.193157 6.080594 1.772827 0.000000 46 H 3.490855 6.395503 6.058337 4.762404 4.401565 47 H 4.892013 6.872576 5.984581 4.908072 4.821360 48 H 3.550090 5.131430 4.545192 4.413757 4.734835 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305669 0.0724291 0.0656209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9869061079 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1458. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 3009 2537. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1517. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2856 2396. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 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 -0.000000040 0.000000055 -0.000000170 2 9 0.000000243 0.000000684 0.000000401 3 9 0.000000132 0.000000840 0.000000153 4 8 0.000000033 0.000000176 -0.000000064 5 7 0.000000333 -0.000000032 0.000000585 6 7 0.000000075 -0.000000141 0.000000355 7 7 0.000000535 -0.000000001 0.000000786 8 7 -0.000000156 -0.000000095 -0.000000236 9 7 -0.000000447 -0.000001495 -0.000000803 10 6 0.000000271 -0.000000276 0.000000687 11 6 0.000000209 -0.000000007 0.000000716 12 6 0.000000136 0.000000140 0.000000361 13 6 -0.000000010 0.000000310 0.000000020 14 6 -0.000000003 0.000000323 -0.000000085 15 6 -0.000000073 0.000000542 -0.000000271 16 6 -0.000000007 0.000000078 -0.000000001 17 6 -0.000000164 -0.000000293 -0.000000169 18 6 -0.000000064 -0.000000262 -0.000000483 19 6 -0.000000424 -0.000001262 -0.000000718 20 6 -0.000000176 -0.000000615 -0.000000399 21 6 -0.000000194 -0.000000836 -0.000000343 22 6 -0.000000221 -0.000001108 -0.000000542 23 6 -0.000000297 -0.000001069 -0.000000633 24 6 -0.000000277 -0.000000828 -0.000000422 25 6 -0.000000275 -0.000000571 -0.000000478 26 6 0.000000111 0.000000511 0.000000217 27 6 0.000000048 0.000000593 0.000000182 28 6 0.000000138 0.000000792 0.000000280 29 6 0.000000233 0.000001009 0.000000342 30 6 0.000000209 0.000000979 0.000000439 31 6 0.000000206 0.000000695 0.000000414 32 1 0.000000292 -0.000000420 0.000000643 33 1 0.000000351 0.000000334 0.000000713 34 1 -0.000000055 -0.000000098 0.000000006 35 1 0.000000040 0.000000454 0.000000067 36 1 -0.000000192 -0.000000388 -0.000000284 37 1 -0.000000217 -0.000000837 -0.000000337 38 1 -0.000000297 -0.000001253 -0.000000538 39 1 -0.000000344 -0.000000803 -0.000000643 40 1 -0.000000218 -0.000000387 -0.000000469 41 1 0.000000037 0.000000425 0.000000024 42 1 0.000000241 0.000001191 0.000000419 43 1 0.000000293 0.000001116 0.000000523 44 1 0.000000223 0.000000239 0.000000486 45 1 0.000000179 -0.000000101 0.000000252 46 1 -0.000000176 0.000000411 -0.000000386 47 1 -0.000000168 0.000000559 -0.000000391 48 1 -0.000000071 0.000000723 -0.000000204 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001495 RMS 0.000000480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000165 RMS 0.000000043 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= -5.00D-12 DEPred=-1.47D-11 R= 3.41D-01 Trust test= 3.41D-01 RLast= 8.73D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 ITU= 0 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00201 0.00316 0.00332 0.00413 0.00709 Eigenvalues --- 0.00879 0.00952 0.01289 0.01430 0.01647 Eigenvalues --- 0.01805 0.01910 0.02038 0.02073 0.02078 Eigenvalues --- 0.02139 0.02149 0.02168 0.02185 0.02193 Eigenvalues --- 0.02201 0.02211 0.02219 0.02236 0.02241 Eigenvalues --- 0.02255 0.02262 0.02275 0.02293 0.02398 Eigenvalues --- 0.02443 0.02499 0.03194 0.04538 0.04766 Eigenvalues --- 0.04881 0.05016 0.05423 0.05539 0.05595 Eigenvalues --- 0.05740 0.05892 0.06378 0.06729 0.07326 Eigenvalues --- 0.07397 0.08512 0.08623 0.09794 0.12685 Eigenvalues --- 0.14975 0.15365 0.15760 0.15888 0.15955 Eigenvalues --- 0.15980 0.16001 0.16001 0.16009 0.16010 Eigenvalues --- 0.16024 0.16055 0.16141 0.16881 0.18060 Eigenvalues --- 0.19062 0.19424 0.20697 0.21636 0.22098 Eigenvalues --- 0.22199 0.22870 0.23091 0.23469 0.23826 Eigenvalues --- 0.24252 0.24517 0.24787 0.24914 0.25004 Eigenvalues --- 0.25082 0.25338 0.25737 0.26166 0.26676 Eigenvalues --- 0.27479 0.28333 0.29523 0.29892 0.30688 Eigenvalues --- 0.32458 0.33470 0.34459 0.34501 0.34555 Eigenvalues --- 0.34693 0.34698 0.34819 0.34925 0.35343 Eigenvalues --- 0.35419 0.35455 0.35476 0.35495 0.35521 Eigenvalues --- 0.35666 0.35892 0.35983 0.36496 0.36854 Eigenvalues --- 0.39662 0.40791 0.41367 0.42031 0.42438 Eigenvalues --- 0.42956 0.43902 0.45503 0.45744 0.46751 Eigenvalues --- 0.46892 0.46977 0.47305 0.47684 0.47776 Eigenvalues --- 0.48093 0.48556 0.49334 0.51153 0.51893 Eigenvalues --- 0.52697 0.54015 0.54336 0.56583 0.59538 Eigenvalues --- 0.62592 0.68074 1.26529 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-3.84413425D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00860233D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002680 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 -0.00000 0.00000 -0.00000 -0.00000 3.27903 R2 3.23777 0.00000 0.00000 0.00000 0.00000 3.23777 R3 2.55707 -0.00000 0.00000 -0.00000 -0.00000 2.55707 R4 2.53667 0.00000 0.00000 0.00000 0.00000 2.53667 R5 2.64916 0.00000 0.00000 0.00000 0.00000 2.64916 R6 1.84578 0.00000 0.00000 -0.00000 -0.00000 1.84578 R7 2.54818 -0.00000 0.00000 -0.00000 -0.00000 2.54818 R8 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R9 2.72919 0.00000 0.00000 0.00000 0.00000 2.72919 R10 2.49586 -0.00000 0.00000 0.00000 0.00000 2.49586 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49618 0.00000 0.00000 0.00000 0.00000 2.49618 R13 2.46433 -0.00000 0.00000 0.00000 0.00000 2.46433 R14 2.60306 -0.00000 0.00000 -0.00000 -0.00000 2.60306 R15 2.19649 -0.00000 0.00000 0.00000 0.00000 2.19649 R16 2.04433 0.00000 0.00000 0.00000 0.00000 2.04433 R17 2.04313 0.00000 0.00000 -0.00000 -0.00000 2.04313 R18 2.93360 -0.00000 0.00000 0.00000 0.00000 2.93360 R19 2.06229 0.00000 0.00000 -0.00000 -0.00000 2.06229 R20 2.06255 -0.00000 0.00000 -0.00000 -0.00000 2.06255 R21 2.95554 -0.00000 0.00000 -0.00000 -0.00000 2.95554 R22 2.87914 -0.00000 0.00000 -0.00000 -0.00000 2.87914 R23 2.89676 -0.00000 0.00000 0.00000 0.00000 2.89676 R24 2.84058 -0.00000 0.00000 0.00000 0.00000 2.84058 R25 2.06661 0.00000 0.00000 0.00000 0.00000 2.06661 R26 2.06442 -0.00000 0.00000 -0.00000 -0.00000 2.06442 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06500 -0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59094 0.00000 0.00000 0.00000 0.00000 2.59095 R30 2.04201 0.00000 0.00000 -0.00000 -0.00000 2.04201 R31 2.77577 0.00000 0.00000 0.00000 0.00000 2.77577 R32 2.70034 -0.00000 0.00000 -0.00000 -0.00000 2.70034 R33 2.64985 0.00000 0.00000 0.00000 0.00000 2.64985 R34 2.64868 -0.00000 0.00000 -0.00000 -0.00000 2.64868 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05052 0.00000 0.00000 -0.00000 -0.00000 2.05052 R37 2.64918 -0.00000 0.00000 0.00000 0.00000 2.64918 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64725 -0.00000 0.00000 -0.00000 -0.00000 2.64725 R40 2.61851 0.00000 0.00000 0.00000 0.00000 2.61851 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 2.63625 -0.00000 0.00000 -0.00000 -0.00000 2.63625 R44 2.63798 -0.00000 0.00000 -0.00000 -0.00000 2.63798 R45 2.61936 -0.00000 0.00000 -0.00000 -0.00000 2.61936 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61876 0.00000 0.00000 0.00000 0.00000 2.61876 R48 2.62818 0.00000 0.00000 0.00000 0.00000 2.62818 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61715 0.00000 0.00000 0.00000 0.00000 2.61715 R51 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56465 -0.00000 0.00000 0.00000 0.00000 1.56465 A2 1.85758 0.00000 0.00000 -0.00000 -0.00000 1.85758 A3 1.91396 -0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.11036 -0.00000 0.00000 -0.00000 -0.00000 2.11036 A5 2.25826 0.00000 0.00000 0.00000 0.00000 2.25826 A6 1.78747 0.00000 0.00000 0.00000 0.00000 1.78747 A7 1.78454 -0.00000 0.00000 0.00000 0.00000 1.78454 A8 1.96018 -0.00000 0.00000 0.00000 0.00000 1.96018 A9 2.01053 -0.00000 0.00000 -0.00000 -0.00000 2.01053 A10 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A11 2.15121 -0.00000 0.00000 0.00000 0.00000 2.15121 A12 1.92827 -0.00000 0.00000 -0.00000 -0.00000 1.92827 A13 2.14580 0.00000 0.00000 0.00000 0.00000 2.14580 A14 2.20906 -0.00000 0.00000 0.00000 0.00000 2.20906 A15 1.96613 -0.00000 0.00000 -0.00000 -0.00000 1.96613 A16 1.90001 0.00000 0.00000 0.00000 0.00000 1.90001 A17 1.85811 -0.00000 0.00000 -0.00000 -0.00000 1.85811 A18 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A19 1.91261 0.00000 0.00000 -0.00000 -0.00000 1.91261 A20 1.89580 -0.00000 0.00000 0.00000 0.00000 1.89580 A21 1.91772 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000158 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.568867D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963929 7.975234 6.692538 2 9 0 -2.001262 10.812197 2.800646 3 9 0 2.380787 9.369808 -0.041612 4 8 0 1.081694 8.427958 4.472777 5 7 0 1.113063 11.199951 5.092889 6 7 0 2.115472 10.928005 5.952835 7 7 0 2.702499 12.609287 4.559577 8 7 0 -0.488441 7.381190 6.490048 9 7 0 3.763521 4.213866 11.973991 10 6 0 3.041952 11.797872 5.593185 11 6 0 1.480435 12.199209 4.271078 12 6 0 -0.110829 10.433501 5.113687 13 6 0 -0.055748 9.193711 4.181044 14 6 0 -1.351872 8.340595 4.376922 15 6 0 -1.362352 7.116077 3.454840 16 6 0 -1.474214 7.892842 5.806631 17 6 0 -2.183560 7.277737 8.049043 18 6 0 -0.863939 7.032998 7.768804 19 6 0 2.979741 4.694533 11.262892 20 6 0 0.123598 6.439556 8.679948 21 6 0 -0.114774 6.363648 10.059694 22 6 0 0.815692 5.790160 10.909669 23 6 0 2.015253 5.284744 10.389202 24 6 0 2.268879 5.362437 9.013683 25 6 0 1.328765 5.935267 8.172202 26 6 0 0.065413 9.648017 2.731832 27 6 0 1.181925 9.294127 1.974003 28 6 0 1.294464 9.726220 0.661786 29 6 0 0.328216 10.510800 0.052514 30 6 0 -0.790364 10.871020 0.796337 31 6 0 -0.900857 10.438657 2.107409 32 1 0 3.995472 11.851801 6.101327 33 1 0 0.834204 12.593222 3.499012 34 1 0 0.907116 7.988422 5.327387 35 1 0 -2.211778 8.973384 4.140055 36 1 0 -2.733603 7.070141 8.955698 37 1 0 -1.028479 6.771450 10.479521 38 1 0 0.624278 5.738269 11.976020 39 1 0 3.197560 4.971628 8.611800 40 1 0 1.519909 5.989500 7.106329 41 1 0 1.956951 8.682329 2.418509 42 1 0 0.450732 10.829925 -0.976326 43 1 0 -1.578966 11.482783 0.372260 44 1 0 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6.330190 9.522013 4.977406 5.915262 18 C 2.540889 6.344953 8.774481 4.073720 5.332218 19 C 8.184030 11.569174 12.247806 7.977888 9.158269 20 C 3.980067 7.628972 9.473483 4.750997 6.042135 21 C 4.696024 8.720217 10.830568 6.075076 7.040352 22 C 6.069949 9.945468 11.627294 6.961488 7.949163 23 C 6.759906 10.211332 11.208177 6.764274 7.990904 24 C 6.292592 9.302462 9.903025 5.605948 7.126367 25 C 4.977761 7.982927 8.964907 4.467694 6.102916 26 C 5.259497 2.373014 3.623582 2.356324 3.013413 27 C 6.418112 3.622230 2.346423 2.646539 3.655730 28 C 7.587478 4.076257 1.342347 4.031676 4.673271 29 C 7.833085 3.615181 2.350270 4.944157 5.147456 30 C 6.919186 2.342432 3.607214 4.794723 4.710795 31 C 5.598939 1.353145 4.065700 3.683530 3.680833 32 H 7.988152 6.923589 6.819325 4.781734 3.122521 33 H 6.778660 3.420472 5.031732 4.284728 2.135278 34 H 4.104729 4.776692 5.736382 0.976743 3.226658 35 H 2.842042 2.284637 6.223756 3.354870 4.113400 36 H 2.448293 7.240439 10.601747 6.041253 6.839112 37 H 4.419989 8.731498 11.360844 6.578587 7.294766 38 H 6.767159 10.808593 12.676627 7.983878 8.800362 39 H 7.118229 9.742151 9.741285 5.792634 7.451166 40 H 4.921298 7.361790 7.953657 3.615758 5.600738 41 H 6.556093 4.511077 2.589297 2.247398 3.768671 42 H 8.866828 4.503122 2.594368 5.988346 6.116452 43 H 7.359818 2.554423 4.507282 5.764140 5.441631 44 H 4.149900 2.310158 6.143988 3.358791 2.072647 45 H 3.491401 3.838470 6.765822 2.722264 2.042161 46 H 4.205781 4.649471 5.472874 2.618297 5.172281 47 H 3.463368 4.388215 6.570838 3.938015 5.954073 48 H 4.608653 3.470421 4.877692 3.354516 5.254030 6 7 8 9 10 6 N 0.000000 7 N 2.261078 0.000000 8 N 4.432703 6.421979 0.000000 9 N 9.167882 11.250884 7.627893 0.000000 10 C 1.320751 1.357191 5.724956 9.937429 0.000000 11 C 2.201712 1.320922 5.658057 11.327535 2.085035 12 C 2.430045 3.599430 3.369505 10.037840 3.468639 13 C 3.295635 4.406515 2.967146 10.005783 4.286204 14 C 4.604418 5.890078 2.476141 10.045526 5.721691 15 C 5.732890 6.922341 3.169620 10.357284 6.774188 16 C 4.703130 6.422221 1.304069 8.888479 5.974159 17 C 6.016662 8.029656 2.305341 7.756307 7.332724 18 C 5.229313 7.356196 1.377481 6.858899 6.534014 19 C 8.234067 10.375675 6.482781 1.162331 9.088833 20 C 5.617018 7.854539 2.461083 5.390125 6.837869 21 C 6.532507 8.786144 3.730602 4.829831 7.710086 22 C 7.256521 9.507061 4.874955 3.508159 8.325494 23 C 7.178983 9.386467 5.085958 2.591288 8.153326 24 C 6.353572 8.517272 4.248165 3.509501 7.328866 25 C 5.520139 7.712376 2.867503 4.831652 6.629968 26 C 4.026905 4.366233 4.423737 11.341230 4.654998 27 C 4.401383 4.470752 5.181131 11.509712 4.777753 28 C 5.487580 5.048506 6.530433 12.823739 5.627091 29 C 6.179169 5.509491 7.204390 13.913099 6.302377 30 C 5.919171 5.420667 6.684939 13.783886 6.209303 31 C 4.911721 4.869182 5.359638 12.563992 5.435425 32 H 2.099964 2.150013 6.343733 9.637429 1.081812 33 H 3.230454 2.148390 6.153126 12.272725 3.145201 34 H 3.239206 5.016505 1.915226 8.159881 4.374938 35 H 5.082500 6.127472 3.320759 10.942018 6.139300 36 H 6.885770 8.919598 3.349169 7.712394 8.186268 37 H 6.903062 9.112973 4.071771 5.633644 8.106146 38 H 8.089239 10.321508 5.833800 3.489793 9.127131 39 H 6.612068 8.660221 4.888192 3.492684 7.465512 40 H 5.106278 7.190692 2.519935 5.646309 6.192206 41 H 4.190423 4.534426 4.924462 10.702247 4.578472 42 H 7.127008 6.235608 8.277836 14.915010 7.128101 43 H 6.715613 6.093732 7.445780 14.696240 6.979270 44 H 3.257739 3.958142 4.082530 10.968943 4.115929 45 H 2.515375 4.185040 2.759197 9.212358 3.745351 46 H 5.631216 6.950421 2.986334 9.629688 6.655985 47 H 6.631675 7.912923 3.468298 10.537650 7.735495 48 H 6.078912 6.931772 4.176433 11.319068 6.977640 11 12 13 14 15 11 C 0.000000 12 C 2.521872 0.000000 13 C 3.376534 1.552397 0.000000 14 C 4.787700 2.542295 1.564005 0.000000 15 C 5.880979 3.914509 2.559521 1.532902 0.000000 16 C 5.443590 2.965457 2.519293 1.503169 2.479273 17 C 7.205468 4.782403 4.812480 3.912269 4.669820 18 C 6.664827 4.379525 4.265428 3.667799 4.343455 19 C 10.365980 8.961033 8.922408 8.914775 9.256528 20 C 7.379211 5.359550 5.278038 4.930213 5.474256 21 C 8.372965 6.405209 6.524666 6.142689 6.763630 22 C 9.251416 7.484148 7.590650 7.340288 7.878858 23 C 9.248097 7.672091 7.623011 7.538121 7.927633 24 C 8.357954 6.825590 6.590672 6.593847 6.867447 25 C 7.380971 5.626816 5.335136 5.232166 5.557871 26 C 3.298507 2.514215 1.523577 2.534634 2.995325 27 C 3.715531 3.581480 2.532380 3.619858 3.661984 28 C 4.379184 4.721707 3.806811 4.767104 4.655391 29 C 4.687710 5.080768 4.350507 5.121815 5.094898 30 C 4.358261 4.392345 3.848281 4.420286 4.636206 31 C 3.667637 3.108356 2.562042 3.123455 3.614981 32 H 3.129842 4.455190 5.212035 6.625423 7.624779 33 H 1.081178 2.857386 3.579644 4.861531 5.901349 34 H 4.378951 2.657121 1.921961 2.475972 3.068860 35 H 4.904647 2.737497 2.167646 1.093602 2.154212 36 H 8.124723 5.740399 5.871779 4.948578 5.669381 37 H 8.619744 6.560859 6.817945 6.309398 7.041049 38 H 10.091724 8.347288 8.553606 8.271854 8.857515 39 H 8.603971 7.281092 6.931205 7.069757 7.210111 40 H 6.826470 5.136057 4.615946 4.606999 4.786437 41 H 4.003440 3.821819 2.723783 3.860112 3.813777 42 H 5.520008 6.128683 5.434352 6.172796 6.059305 43 H 5.007393 5.073218 4.697539 5.095315 5.349517 44 H 2.723473 1.091316 2.188170 2.813056 4.223484 45 H 3.300829 1.091452 2.176489 2.731043 4.174186 46 H 6.060762 4.218441 2.781335 2.167862 1.092443 47 H 6.834321 4.708121 3.511275 2.170683 1.092973 48 H 5.862037 4.237242 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735482 6.607681 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719646 3.026244 2.501491 3.716134 1.402242 22 C 5.975445 4.403587 3.772379 2.451178 2.423296 23 C 6.322857 5.203691 4.267626 1.428957 2.798839 24 C 5.540657 4.941975 3.762320 2.451604 2.423591 25 C 4.157489 3.762157 2.485095 3.717191 1.401621 26 C 3.860761 6.240901 5.750922 10.286364 6.758528 27 C 4.869056 7.231766 6.548128 10.520070 7.364668 28 C 6.123420 8.524276 7.900750 11.855019 8.744371 29 C 6.573607 8.983663 8.547366 12.904733 9.541987 30 C 5.868580 8.213064 7.959341 12.724443 9.089803 31 C 4.527047 6.851260 6.606911 11.483766 7.761481 32 H 6.758525 7.930706 7.043808 8.882565 7.136743 33 H 5.722540 7.619978 7.213245 11.281420 8.075560 34 H 2.430955 4.179087 3.163856 7.097584 3.775255 35 H 2.118737 4.261009 4.330079 9.797716 5.699552 36 H 3.489918 1.080586 2.214891 6.603708 2.938924 37 H 4.826189 2.738204 2.728272 4.581821 2.162382 38 H 6.863470 5.067057 4.646696 2.673227 3.406842 39 H 6.182875 5.881436 4.632027 2.674419 3.407154 40 H 3.778452 4.032859 2.685236 4.591847 2.151397 41 H 4.886261 7.128788 6.269239 9.755600 6.899046 42 H 7.638087 10.050613 9.624049 13.922550 10.612540 43 H 6.513910 8.773878 8.661449 13.618664 9.866638 44 H 3.379847 5.136011 5.003906 9.876008 6.124086 45 H 2.551911 3.918845 3.530735 8.121784 4.475407 46 H 2.763978 4.793451 4.183915 8.566042 5.079270 47 H 2.689683 4.480799 4.392782 9.428156 5.578144 48 H 3.434282 5.703981 5.399762 10.234442 6.521949 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426822 1.400862 0.000000 25 C 2.414528 2.788911 2.410298 1.385655 0.000000 26 C 8.032254 9.073202 9.026369 7.917266 6.706578 27 C 8.697560 9.605105 9.358695 8.136139 7.051324 28 C 10.080353 10.988216 10.717690 9.473451 8.413016 29 C 10.841530 11.849046 11.704908 10.515435 9.373683 30 C 10.323885 11.431275 11.449935 10.355106 9.124458 31 C 8.970087 10.101230 10.181091 9.138482 7.876132 32 H 7.917236 8.365086 8.089090 7.319480 6.812138 33 H 9.096741 10.059813 10.113527 9.206201 8.149334 34 H 5.106748 6.000215 5.844639 4.726412 3.533582 35 H 6.800755 8.070078 8.397958 7.541052 6.166345 36 H 2.928516 4.248983 5.272022 5.286251 4.290064 37 H 1.085087 2.132821 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158354 3.409018 3.873519 39 H 3.873716 3.409325 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394009 2.142933 1.084233 41 H 8.249608 9.042506 8.664809 7.390216 6.406711 42 H 11.918942 12.915468 12.742527 11.532535 10.412693 43 H 11.054219 12.213817 12.315568 11.266709 10.003445 44 H 7.090875 8.248166 8.557976 7.779321 6.543228 45 H 5.418977 6.518626 6.814166 6.092886 4.902396 46 H 6.434517 7.421075 7.300057 6.144444 4.914854 47 H 6.773546 7.929197 8.084595 7.121585 5.810547 48 H 7.826555 8.928639 8.928152 7.816277 6.534874 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395956 2.380279 2.723385 2.395500 1.384939 32 H 5.626324 5.611822 6.434450 7.199666 7.211731 33 H 3.139082 3.651107 4.059727 4.058430 3.593000 34 H 3.193685 3.609096 4.993778 5.875526 5.632160 35 H 2.761127 4.038797 4.995883 5.052050 4.099011 36 H 7.294960 8.307921 9.595262 10.023949 9.208584 37 H 8.336541 9.142955 10.512595 11.160010 10.517947 38 H 10.052536 10.629932 12.015191 12.846584 12.382716 39 H 8.139594 8.173564 9.456778 10.591362 10.572976 40 H 5.885281 6.113556 7.452922 8.462777 8.305577 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411440 3.870182 3.380227 2.164331 1.084429 44 H 2.738362 3.986807 4.924684 4.980567 4.046573 45 H 3.459715 4.486824 5.711446 6.134234 5.429871 46 H 3.321292 3.651945 4.734079 5.439958 5.222887 47 H 4.004645 4.723695 5.636629 5.958196 5.404403 48 H 2.663038 3.187347 3.924798 4.234172 3.847351 31 32 33 34 35 31 C 0.000000 32 H 6.474751 0.000000 33 H 3.096635 4.161173 0.000000 34 H 4.431781 5.006258 4.955043 0.000000 35 H 2.827930 7.117712 4.774115 3.479570 0.000000 36 H 7.848880 8.734539 8.544536 5.221371 5.204330 37 H 9.140949 8.379656 9.278476 5.636668 6.814509 38 H 11.036719 9.124267 10.903858 7.024778 8.939325 39 H 9.433586 7.367219 9.477064 5.013437 8.079077 40 H 7.116482 6.442439 7.555929 2.745148 5.623863 41 H 3.368759 5.269181 4.209885 3.169421 4.519594 42 H 3.389588 7.981390 4.825445 6.929591 6.059130 43 H 2.135596 8.002046 4.102809 6.553201 4.570975 44 H 2.802974 5.152987 2.684247 3.639717 2.561263 45 H 4.102919 4.594119 3.789916 2.552692 3.023434 46 H 4.246934 7.399140 6.235496 2.645295 3.062039 47 H 4.425973 8.583119 6.822662 3.878725 2.513589 48 H 3.064512 7.871971 5.722025 3.742022 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306231 0.000000 38 H 4.708673 2.457352 0.000000 39 H 6.300851 4.958543 4.304358 0.000000 40 H 4.762386 4.299319 4.957738 2.473261 0.000000 41 H 8.205808 8.805916 10.089079 7.325658 5.423835 42 H 11.086977 12.243190 13.918274 11.567060 9.481676 43 H 9.720082 11.164963 13.133962 11.536913 9.226422 44 H 6.026946 7.105331 9.057741 8.292714 6.097781 45 H 4.824253 5.524342 7.339437 6.662756 4.587140 46 H 5.804904 6.869976 8.446134 6.371983 4.036505 47 H 5.371493 6.958559 8.857936 7.541269 5.154900 48 H 6.700660 8.106387 9.918051 8.081855 5.697035 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953017 2.522812 0.000000 44 H 4.472759 5.980393 4.525140 0.000000 45 H 4.562843 7.193157 6.080591 1.772827 0.000000 46 H 3.490851 6.395497 6.058334 4.762409 4.401567 47 H 4.892010 6.872571 5.984578 4.908076 4.821359 48 H 3.550087 5.131424 4.545187 4.413758 4.734833 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305668 0.0724291 0.0656209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9870049048 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2242. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 1363 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2242. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 2842 2413. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 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 -0.000000070 0.000000033 -0.000000030 2 9 0.000000208 0.000000696 0.000000388 3 9 0.000000089 0.000000868 0.000000177 4 8 0.000000006 0.000000124 -0.000000193 5 7 0.000000139 0.000000018 0.000000419 6 7 0.000000284 -0.000000216 0.000000673 7 7 0.000000146 -0.000000005 0.000000684 8 7 -0.000000149 -0.000000083 -0.000000268 9 7 -0.000000441 -0.000001494 -0.000000797 10 6 0.000000284 -0.000000426 0.000000562 11 6 0.000000385 0.000000211 0.000000744 12 6 0.000000328 0.000000036 0.000000281 13 6 0.000000191 0.000000378 0.000000205 14 6 0.000000028 0.000000223 -0.000000030 15 6 -0.000000143 0.000000512 -0.000000240 16 6 -0.000000106 0.000000061 -0.000000192 17 6 -0.000000087 -0.000000188 -0.000000379 18 6 -0.000000168 -0.000000443 -0.000000039 19 6 -0.000000303 -0.000001354 -0.000000645 20 6 -0.000000216 -0.000000532 -0.000000430 21 6 -0.000000229 -0.000000806 -0.000000516 22 6 -0.000000244 -0.000001040 -0.000000525 23 6 -0.000000372 -0.000001040 -0.000000527 24 6 -0.000000393 -0.000000791 -0.000000699 25 6 -0.000000217 -0.000000609 -0.000000428 26 6 0.000000173 0.000000523 0.000000168 27 6 0.000000137 0.000000538 0.000000145 28 6 0.000000113 0.000000819 0.000000184 29 6 0.000000254 0.000001012 0.000000367 30 6 0.000000236 0.000000950 0.000000475 31 6 0.000000096 0.000000793 0.000000239 32 1 0.000000292 -0.000000426 0.000000657 33 1 0.000000395 0.000000327 0.000000812 34 1 -0.000000081 -0.000000070 0.000000061 35 1 0.000000068 0.000000506 0.000000061 36 1 -0.000000129 -0.000000414 -0.000000273 37 1 -0.000000187 -0.000000802 -0.000000325 38 1 -0.000000282 -0.000001236 -0.000000506 39 1 -0.000000317 -0.000000847 -0.000000619 40 1 -0.000000232 -0.000000428 -0.000000462 41 1 0.000000015 0.000000444 0.000000067 42 1 0.000000257 0.000001181 0.000000442 43 1 0.000000286 0.000001110 0.000000540 44 1 0.000000229 0.000000221 0.000000454 45 1 0.000000091 -0.000000030 0.000000338 46 1 -0.000000142 0.000000433 -0.000000386 47 1 -0.000000155 0.000000551 -0.000000407 48 1 -0.000000065 0.000000714 -0.000000229 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001494 RMS 0.000000482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000196 RMS 0.000000041 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= 3.14D-11 DEPred=-1.57D-11 R=-2.00D+00 Trust test=-2.00D+00 RLast= 8.80D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 ITU= 0 0 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00205 0.00301 0.00323 0.00406 0.00717 Eigenvalues --- 0.00878 0.00956 0.01298 0.01423 0.01647 Eigenvalues --- 0.01804 0.01911 0.02039 0.02073 0.02078 Eigenvalues --- 0.02139 0.02150 0.02170 0.02185 0.02193 Eigenvalues --- 0.02201 0.02211 0.02219 0.02236 0.02241 Eigenvalues --- 0.02256 0.02262 0.02275 0.02294 0.02401 Eigenvalues --- 0.02442 0.02499 0.03199 0.04543 0.04766 Eigenvalues --- 0.04896 0.05011 0.05432 0.05545 0.05599 Eigenvalues --- 0.05742 0.05904 0.06402 0.06725 0.07323 Eigenvalues --- 0.07416 0.08511 0.08636 0.09800 0.12678 Eigenvalues --- 0.14965 0.15367 0.15821 0.15887 0.15957 Eigenvalues --- 0.15979 0.16001 0.16001 0.16009 0.16010 Eigenvalues --- 0.16024 0.16055 0.16140 0.16876 0.18137 Eigenvalues --- 0.19061 0.19438 0.20700 0.21694 0.22110 Eigenvalues --- 0.22234 0.22888 0.23086 0.23468 0.23822 Eigenvalues --- 0.24247 0.24526 0.24788 0.24919 0.25005 Eigenvalues --- 0.25082 0.25335 0.25737 0.26176 0.26667 Eigenvalues --- 0.27467 0.28333 0.29523 0.29885 0.30678 Eigenvalues --- 0.32479 0.33470 0.34459 0.34503 0.34554 Eigenvalues --- 0.34693 0.34703 0.34815 0.34927 0.35345 Eigenvalues --- 0.35419 0.35455 0.35477 0.35495 0.35523 Eigenvalues --- 0.35666 0.35892 0.35984 0.36498 0.36912 Eigenvalues --- 0.39672 0.40843 0.41343 0.42015 0.42439 Eigenvalues --- 0.42949 0.43944 0.45505 0.45787 0.46743 Eigenvalues --- 0.46893 0.46981 0.47381 0.47677 0.47821 Eigenvalues --- 0.48093 0.48565 0.49309 0.51251 0.51879 Eigenvalues --- 0.52676 0.54014 0.54353 0.56589 0.59546 Eigenvalues --- 0.62584 0.68117 1.26559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-2.41721215D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.05095138D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001816 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 0.00000 0.00000 0.00000 0.00000 3.27903 R2 3.23777 -0.00000 0.00000 -0.00000 -0.00000 3.23777 R3 2.55707 -0.00000 0.00000 0.00000 0.00000 2.55707 R4 2.53667 -0.00000 0.00000 -0.00000 -0.00000 2.53667 R5 2.64916 -0.00000 0.00000 -0.00000 -0.00000 2.64916 R6 1.84578 0.00000 0.00000 0.00000 0.00000 1.84578 R7 2.54818 0.00000 0.00000 0.00000 0.00000 2.54818 R8 2.54156 -0.00000 0.00000 0.00000 0.00000 2.54156 R9 2.72919 -0.00000 0.00000 -0.00000 -0.00000 2.72919 R10 2.49586 -0.00000 0.00000 -0.00000 -0.00000 2.49586 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49618 -0.00000 0.00000 -0.00000 -0.00000 2.49618 R13 2.46433 -0.00000 0.00000 -0.00000 -0.00000 2.46433 R14 2.60306 0.00000 0.00000 0.00000 0.00000 2.60306 R15 2.19649 -0.00000 0.00000 -0.00000 -0.00000 2.19649 R16 2.04433 0.00000 0.00000 0.00000 0.00000 2.04433 R17 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R18 2.93360 0.00000 0.00000 -0.00000 -0.00000 2.93360 R19 2.06229 -0.00000 0.00000 0.00000 0.00000 2.06229 R20 2.06255 0.00000 0.00000 0.00000 0.00000 2.06255 R21 2.95554 0.00000 0.00000 0.00000 0.00000 2.95554 R22 2.87914 0.00000 0.00000 0.00000 0.00000 2.87914 R23 2.89676 -0.00000 0.00000 -0.00000 -0.00000 2.89676 R24 2.84058 0.00000 0.00000 -0.00000 -0.00000 2.84058 R25 2.06661 0.00000 0.00000 -0.00000 -0.00000 2.06661 R26 2.06442 0.00000 0.00000 -0.00000 -0.00000 2.06442 R27 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59095 -0.00000 0.00000 -0.00000 -0.00000 2.59094 R30 2.04201 0.00000 0.00000 0.00000 0.00000 2.04201 R31 2.77577 -0.00000 0.00000 -0.00000 -0.00000 2.77577 R32 2.70034 0.00000 0.00000 0.00000 0.00000 2.70034 R33 2.64985 -0.00000 0.00000 -0.00000 -0.00000 2.64985 R34 2.64868 -0.00000 0.00000 0.00000 0.00000 2.64868 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05052 0.00000 0.00000 0.00000 0.00000 2.05052 R37 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64725 0.00000 0.00000 0.00000 0.00000 2.64725 R40 2.61851 -0.00000 0.00000 -0.00000 -0.00000 2.61851 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 2.63625 0.00000 0.00000 0.00000 0.00000 2.63625 R44 2.63798 0.00000 0.00000 0.00000 0.00000 2.63798 R45 2.61936 0.00000 0.00000 0.00000 0.00000 2.61936 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61876 -0.00000 0.00000 -0.00000 -0.00000 2.61876 R48 2.62818 0.00000 0.00000 0.00000 0.00000 2.62818 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61715 -0.00000 0.00000 -0.00000 -0.00000 2.61715 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56465 0.00000 0.00000 -0.00000 -0.00000 1.56465 A2 1.85758 -0.00000 0.00000 -0.00000 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-0.00000 0.00106 D121 3.13842 0.00000 0.00000 -0.00000 -0.00000 3.13842 D122 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 D123 -0.00389 0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14058 0.00000 0.00000 0.00000 0.00000 3.14058 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=-7.371117D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963927 7.975239 6.692538 2 9 0 -2.001262 10.812191 2.800645 3 9 0 2.380797 9.369819 -0.041606 4 8 0 1.081697 8.427955 4.472778 5 7 0 1.113056 11.199953 5.092890 6 7 0 2.115476 10.928004 5.952822 7 7 0 2.702477 12.609306 4.559578 8 7 0 -0.488441 7.381183 6.490046 9 7 0 3.763516 4.213857 11.973990 10 6 0 3.041947 11.797881 5.593173 11 6 0 1.480414 12.199225 4.271088 12 6 0 -0.110830 10.433496 5.113689 13 6 0 -0.055745 9.193708 4.181044 14 6 0 -1.351869 8.340589 4.376920 15 6 0 -1.362344 7.116071 3.454838 16 6 0 -1.474213 7.892837 5.806628 17 6 0 -2.183558 7.277743 8.049044 18 6 0 -0.863939 7.032997 7.768803 19 6 0 2.979736 4.694525 11.262891 20 6 0 0.123598 6.439554 8.679948 21 6 0 -0.114762 6.363675 10.059697 22 6 0 0.815703 5.790184 10.909672 23 6 0 2.015250 5.284739 10.389201 24 6 0 2.268863 5.362404 9.013678 25 6 0 1.328751 5.935237 8.172197 26 6 0 0.065416 9.648016 2.731834 27 6 0 1.181931 9.294131 1.974006 28 6 0 1.294471 9.726227 0.661790 29 6 0 0.328222 10.510805 0.052517 30 6 0 -0.790360 10.871021 0.796339 31 6 0 -0.900855 10.438655 2.107410 32 1 0 3.995472 11.851810 6.101305 33 1 0 0.834172 12.593243 3.499034 34 1 0 0.907118 7.988418 5.327388 35 1 0 -2.211775 8.973377 4.140050 36 1 0 -2.733600 7.070150 8.955701 37 1 0 -1.028455 6.771501 10.479526 38 1 0 0.624300 5.738316 11.976027 39 1 0 3.197534 4.971572 8.611793 40 1 0 1.519885 5.989448 7.106322 41 1 0 1.956957 8.682334 2.418513 42 1 0 0.450740 10.829932 -0.976322 43 1 0 -1.578963 11.482782 0.372262 44 1 0 -0.940226 11.085491 4.834446 45 1 0 -0.254945 10.108835 6.145724 46 1 0 -0.479314 6.499202 3.636942 47 1 0 -2.254893 6.511462 3.634823 48 1 0 -1.362583 7.423909 2.406343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911400 0.000000 3 F 8.709743 5.418604 0.000000 4 O 4.636740 4.240901 4.791079 0.000000 5 N 5.438699 3.886351 5.596393 2.840687 0.000000 6 N 5.921683 5.186247 6.199315 3.083744 1.348438 7 N 7.624450 5.333726 5.636369 4.485328 2.190196 8 N 2.553808 5.260429 7.406057 2.762324 4.370337 9 N 9.343459 12.685461 13.148020 9.012156 10.157756 10 C 7.203591 5.848397 6.171170 4.056386 2.080486 11 C 6.592241 4.025932 5.235987 3.797648 1.344936 12 C 4.083620 3.011198 5.823803 2.419728 1.444226 13 C 4.031103 2.882711 4.878374 1.401877 2.494510 14 C 2.845048 3.002527 5.874988 2.437019 3.842451 15 C 3.712942 3.807556 5.596035 2.954754 5.048655 16 C 1.735187 4.223309 7.158521 2.932266 4.259155 17 C 1.713355 6.330185 9.522014 4.977405 5.915255 18 C 2.540889 6.344951 8.774483 4.073719 5.332217 19 C 8.184030 11.569174 12.247807 7.977888 9.158275 20 C 3.980067 7.628969 9.473484 4.750996 6.042136 21 C 4.696024 8.720207 10.830561 6.075066 7.040334 22 C 6.069950 9.945459 11.627287 6.961479 7.949149 23 C 6.759905 10.211331 11.208178 6.764273 7.990909 24 C 6.292590 9.302469 9.903034 5.605956 7.126391 25 C 4.977759 7.982934 8.964916 4.467704 6.102942 26 C 5.259495 2.373014 3.623582 2.356324 3.013411 27 C 6.418112 3.622230 2.346423 2.646540 3.655728 28 C 7.587479 4.076257 1.342347 4.031676 4.673268 29 C 7.833085 3.615181 2.350270 4.944157 5.147451 30 C 6.919184 2.342432 3.607214 4.794723 4.710790 31 C 5.598936 1.353145 4.065700 3.683530 3.680830 32 H 7.988153 6.923581 6.819297 4.781733 3.122521 33 H 6.778642 3.420464 5.031763 4.284749 2.135278 34 H 4.104729 4.776693 5.736383 0.976743 3.226664 35 H 2.842042 2.284635 6.223756 3.354870 4.113399 36 H 2.448293 7.240434 10.601748 6.041251 6.839104 37 H 4.419990 8.731479 11.360831 6.578571 7.294731 38 H 6.767159 10.808580 12.676616 7.983866 8.800337 39 H 7.118227 9.742163 9.741302 5.792650 7.451205 40 H 4.921296 7.361805 7.953676 3.615781 5.600784 41 H 6.556095 4.511077 2.589298 2.247397 3.768669 42 H 8.866828 4.503122 2.594367 5.988346 6.116447 43 H 7.359815 2.554423 4.507282 5.764140 5.441626 44 H 4.149884 2.310159 6.143990 3.358791 2.072646 45 H 3.491393 3.838474 6.765821 2.722264 2.042162 46 H 4.205788 4.649472 5.472878 2.618294 5.172281 47 H 3.463379 4.388217 6.570841 3.938013 5.954074 48 H 4.608659 3.470423 4.877696 3.354514 5.254031 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432711 6.421989 0.000000 9 N 9.167894 11.250906 7.627892 0.000000 10 C 1.320751 1.357191 5.724966 9.937450 0.000000 11 C 2.201712 1.320921 5.658064 11.327549 2.085035 12 C 2.430045 3.599429 3.369504 10.037838 3.468639 13 C 3.295631 4.406517 2.967147 10.005782 4.286201 14 C 4.604418 5.890079 2.476140 10.045524 5.721692 15 C 5.732886 6.922345 3.169618 10.357280 6.774186 16 C 4.703135 6.422224 1.304069 8.888479 5.974164 17 C 6.016664 8.029650 2.305341 7.756306 7.332725 18 C 5.229319 7.356200 1.377481 6.858898 6.534021 19 C 8.234078 10.375694 6.482780 1.162331 9.088852 20 C 5.617025 7.854547 2.461083 5.390125 6.837880 21 C 6.532494 8.786129 3.730599 4.829831 7.710074 22 C 7.256512 9.507052 4.874953 3.508159 8.325488 23 C 7.178993 9.386484 5.085958 2.591289 8.153344 24 C 6.353603 8.517313 4.248166 3.509500 7.328907 25 C 5.520171 7.712415 2.867505 4.831652 6.630008 26 C 4.026895 4.366232 4.423737 11.341230 4.654988 27 C 4.401367 4.470753 5.181132 11.509712 4.777739 28 C 5.487562 5.048503 6.530434 12.823739 5.627074 29 C 6.179153 5.509483 7.204391 13.913099 6.302359 30 C 5.919159 5.420657 6.684939 13.783886 6.209288 31 C 4.911712 4.869175 5.359638 12.563991 5.435414 32 H 2.099964 2.150013 6.343745 9.637456 1.081812 33 H 3.230455 2.148390 6.153131 12.272736 3.145201 34 H 3.239207 5.016518 1.915227 8.159880 4.374945 35 H 5.082500 6.127468 3.320759 10.942017 6.139299 36 H 6.885772 8.919590 3.349169 7.712392 8.186268 37 H 6.903033 9.112936 4.071766 5.633644 8.106116 38 H 8.089219 10.321484 5.833797 3.489793 9.127112 39 H 6.612115 8.660284 4.888195 3.492684 7.465572 40 H 5.106332 7.190754 2.519940 5.646309 6.192268 41 H 4.190406 4.534432 4.924464 10.702247 4.578460 42 H 7.126991 6.235599 8.277836 14.915010 7.128081 43 H 6.715602 6.093719 7.445779 14.696239 6.979256 44 H 3.257742 3.958138 4.082526 10.968939 4.115929 45 H 2.515381 4.185040 2.759196 9.212355 3.745355 46 H 5.631210 6.950427 2.986331 9.629682 6.655983 47 H 6.631673 7.912926 3.468294 10.537645 7.735495 48 H 6.078906 6.931774 4.176431 11.319064 6.977636 11 12 13 14 15 11 C 0.000000 12 C 2.521871 0.000000 13 C 3.376540 1.552397 0.000000 14 C 4.787702 2.542295 1.564006 0.000000 15 C 5.880985 3.914509 2.559521 1.532902 0.000000 16 C 5.443590 2.965455 2.519293 1.503169 2.479273 17 C 7.205458 4.782393 4.812477 3.912269 4.669824 18 C 6.664826 4.379520 4.265426 3.667799 4.343455 19 C 10.365992 8.961031 8.922407 8.914774 9.256524 20 C 7.379214 5.359545 5.278035 4.930211 5.474255 21 C 8.372946 6.405190 6.524655 6.142685 6.763633 22 C 9.251402 7.484132 7.590641 7.340285 7.878859 23 C 9.248107 7.672089 7.623010 7.538119 7.927630 24 C 8.357986 6.825601 6.590679 6.593847 6.867439 25 C 7.381003 5.626829 5.335144 5.232167 5.557863 26 C 3.298513 2.514215 1.523577 2.534635 2.995327 27 C 3.715541 3.581480 2.532380 3.619859 3.661986 28 C 4.379192 4.721706 3.806811 4.767106 4.655394 29 C 4.687712 5.080768 4.350507 5.121816 5.094901 30 C 4.358259 4.392346 3.848281 4.420287 4.636208 31 C 3.667636 3.108357 2.562043 3.123455 3.614982 32 H 3.129842 4.455190 5.212031 6.625423 7.624775 33 H 1.081178 2.857385 3.579655 4.861534 5.901359 34 H 4.378964 2.657121 1.921961 2.475972 3.068858 35 H 4.904643 2.737497 2.167647 1.093602 2.154212 36 H 8.124710 5.740389 5.871775 4.948579 5.669386 37 H 8.619705 6.560826 6.817926 6.309392 7.041054 38 H 10.091697 8.347263 8.553593 8.271850 8.857518 39 H 8.604022 7.281114 6.931219 7.069759 7.210101 40 H 6.826524 5.136086 4.615966 4.607002 4.786424 41 H 4.003454 3.821817 2.723782 3.860114 3.813779 42 H 5.520009 6.128683 5.434352 6.172797 6.059308 43 H 5.007387 5.073219 4.697539 5.095315 5.349519 44 H 2.723467 1.091316 2.188169 2.813053 4.223481 45 H 3.300827 1.091453 2.176489 2.731044 4.174187 46 H 6.060770 4.218440 2.781334 2.167862 1.092443 47 H 6.834325 4.708121 3.511275 2.170684 1.092973 48 H 5.862043 4.237242 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735481 6.607680 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719644 3.026246 2.501490 3.716134 1.402242 22 C 5.975443 4.403588 3.772379 2.451178 2.423296 23 C 6.322856 5.203690 4.267625 1.428957 2.798838 24 C 5.540657 4.941973 3.762319 2.451604 2.423591 25 C 4.157490 3.762155 2.485095 3.717191 1.401621 26 C 3.860761 6.240898 5.750921 10.286364 6.758526 27 C 4.869057 7.231766 6.548129 10.520070 7.364668 28 C 6.123421 8.524276 7.900751 11.855020 8.744371 29 C 6.573608 8.983661 8.547366 12.904733 9.541987 30 C 5.868580 8.213061 7.959340 12.724443 9.089802 31 C 4.527046 6.851256 6.606909 11.483765 7.761480 32 H 6.758532 7.930712 7.043819 8.882590 7.136758 33 H 5.722538 7.619962 7.213241 11.281430 8.075560 34 H 2.430956 4.179086 3.163856 7.097583 3.775254 35 H 2.118737 4.261010 4.330079 9.797715 5.699552 36 H 3.489918 1.080586 2.214890 6.603706 2.938923 37 H 4.826185 2.738208 2.728271 4.581821 2.162382 38 H 6.863468 5.067059 4.646696 2.673227 3.406842 39 H 6.182876 5.881434 4.632026 2.674418 3.407154 40 H 3.778454 4.032855 2.685236 4.591847 2.151397 41 H 4.886262 7.128789 6.269240 9.755600 6.899046 42 H 7.638088 10.050612 9.624049 13.922549 10.612539 43 H 6.513909 8.773875 8.661447 13.618663 9.866636 44 H 3.379840 5.135996 5.003896 9.876004 6.124078 45 H 2.551911 3.918834 3.530728 8.121781 4.475401 46 H 2.763979 4.793456 4.183916 8.566037 5.079268 47 H 2.689684 4.480807 4.392784 9.428151 5.578143 48 H 3.434282 5.703985 5.399763 10.234438 6.521948 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426822 1.400862 0.000000 25 C 2.414528 2.788912 2.410298 1.385655 0.000000 26 C 8.032244 9.073194 9.026368 7.917274 6.706587 27 C 8.697551 9.605098 9.358695 8.136147 7.051334 28 C 10.080345 10.988209 10.717690 9.473459 8.413026 29 C 10.841521 11.849038 11.704908 10.515442 9.373691 30 C 10.323875 11.431266 11.449935 10.355113 9.124466 31 C 8.970077 10.101222 10.181090 9.138489 7.876139 32 H 7.917229 8.365084 8.089113 7.319528 6.812182 33 H 9.096719 10.059797 10.113535 9.206230 8.149362 34 H 5.106739 6.000208 5.844638 4.726419 3.533592 35 H 6.800752 8.070076 8.397957 7.541054 6.166347 36 H 2.928520 4.248985 5.272020 5.286246 4.290059 37 H 1.085087 2.132821 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158354 3.409019 3.873519 39 H 3.873716 3.409324 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394010 2.142933 1.084233 41 H 8.249600 9.042498 8.664810 7.390225 6.406721 42 H 11.918933 12.915460 12.742527 11.532543 10.412701 43 H 11.054209 12.213808 12.315567 11.266715 10.003452 44 H 7.090852 8.248147 8.557971 7.779329 6.543238 45 H 5.418954 6.518607 6.814161 6.092896 4.902409 46 H 6.434520 7.421077 7.300053 6.144435 4.914845 47 H 6.773553 7.929202 8.084591 7.121573 5.810535 48 H 7.826556 8.928639 8.928149 7.816271 6.534868 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395957 2.380279 2.723385 2.395500 1.384939 32 H 5.626311 5.611803 6.434426 7.199643 7.211713 33 H 3.139098 3.651134 4.059754 4.058449 3.593009 34 H 3.193686 3.609097 4.993778 5.875527 5.632160 35 H 2.761126 4.038796 4.995882 5.052049 4.099009 36 H 7.294958 8.307920 9.595262 10.023948 9.208582 37 H 8.336524 9.142939 10.512579 11.159994 10.517930 38 H 10.052523 10.629920 12.015179 12.846571 12.382703 39 H 8.139608 8.173579 9.456793 10.591376 10.572990 40 H 5.885299 6.113576 7.452940 8.462794 8.305592 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411440 3.870182 3.380227 2.164331 1.084430 44 H 2.738363 3.986808 4.924686 4.980569 4.046575 45 H 3.459716 4.486824 5.711446 6.134234 5.429872 46 H 3.321293 3.651948 4.734082 5.439961 5.222889 47 H 4.004647 4.723698 5.636632 5.958199 5.404405 48 H 2.663040 3.187350 3.924802 4.234176 3.847354 31 32 33 34 35 31 C 0.000000 32 H 6.474738 0.000000 33 H 3.096641 4.161173 0.000000 34 H 4.431781 5.006263 4.955059 0.000000 35 H 2.827929 7.117711 4.774110 3.479570 0.000000 36 H 7.848877 8.734544 8.544516 5.221370 5.204331 37 H 9.140931 8.379630 9.278433 5.636653 6.814503 38 H 11.036706 9.124251 10.903828 7.024767 8.939321 39 H 9.433599 7.367288 9.477112 5.013450 8.079081 40 H 7.116498 6.442505 7.555980 2.745172 5.623867 41 H 3.368759 5.269163 4.209914 3.169421 4.519594 42 H 3.389588 7.981364 4.825463 6.929591 6.059129 43 H 2.135596 8.002028 4.102809 6.553201 4.570973 44 H 2.802976 5.152989 2.684237 3.639716 2.561259 45 H 4.102921 4.594124 3.789911 2.552692 3.023438 46 H 4.246935 7.399136 6.235511 2.645291 3.062039 47 H 4.425975 8.583118 6.822669 3.878723 2.513590 48 H 3.064514 7.871963 5.722038 3.742021 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306242 0.000000 38 H 4.708677 2.457353 0.000000 39 H 6.300845 4.958543 4.304358 0.000000 40 H 4.762379 4.299319 4.957738 2.473261 0.000000 41 H 8.205808 8.805901 10.089068 7.325674 5.423856 42 H 11.086977 12.243175 13.918262 11.567074 9.481692 43 H 9.720079 11.164946 13.133949 11.536925 9.226437 44 H 6.026930 7.105295 9.057714 8.292732 6.097804 45 H 4.824242 5.524306 7.339410 6.662776 4.587169 46 H 5.804910 6.869982 8.446138 6.371970 4.036489 47 H 5.371502 6.958573 8.857945 7.541250 5.154877 48 H 6.700665 8.106390 9.918053 8.081846 5.697026 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953017 2.522813 0.000000 44 H 4.472758 5.980395 4.525143 0.000000 45 H 4.562841 7.193157 6.080593 1.772827 0.000000 46 H 3.490853 6.395501 6.058336 4.762405 4.401566 47 H 4.892012 6.872575 5.984580 4.908073 4.821360 48 H 3.550089 5.131428 4.545190 4.413757 4.734835 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305669 0.0724291 0.0656209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9869598375 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= 0.000015 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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1836. Iteration 1 A*A^-1 deviation from orthogonality is 2.87D-15 for 1363 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1836. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2856 2396. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 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 -0.000000036 0.000000039 -0.000000135 2 9 0.000000216 0.000000696 0.000000414 3 9 0.000000126 0.000000841 0.000000167 4 8 0.000000023 0.000000135 -0.000000002 5 7 0.000000206 -0.000000070 0.000000574 6 7 0.000000170 -0.000000188 0.000000375 7 7 0.000000527 -0.000000073 0.000000870 8 7 -0.000000086 -0.000000111 -0.000000261 9 7 -0.000000437 -0.000001497 -0.000000792 10 6 0.000000280 -0.000000171 0.000000615 11 6 0.000000311 0.000000068 0.000000697 12 6 0.000000130 0.000000120 0.000000362 13 6 -0.000000003 0.000000269 0.000000063 14 6 -0.000000014 0.000000365 -0.000000070 15 6 -0.000000088 0.000000535 -0.000000276 16 6 -0.000000019 0.000000094 -0.000000076 17 6 -0.000000193 -0.000000280 -0.000000197 18 6 -0.000000152 -0.000000273 -0.000000390 19 6 -0.000000396 -0.000001288 -0.000000703 20 6 -0.000000189 -0.000000611 -0.000000362 21 6 -0.000000225 -0.000000825 -0.000000348 22 6 -0.000000265 -0.000001084 -0.000000522 23 6 -0.000000284 -0.000001078 -0.000000600 24 6 -0.000000257 -0.000000837 -0.000000479 25 6 -0.000000250 -0.000000575 -0.000000508 26 6 0.000000104 0.000000525 0.000000222 27 6 0.000000071 0.000000590 0.000000154 28 6 0.000000131 0.000000811 0.000000260 29 6 0.000000216 0.000001000 0.000000367 30 6 0.000000238 0.000000969 0.000000414 31 6 0.000000221 0.000000707 0.000000390 32 1 0.000000254 -0.000000435 0.000000631 33 1 0.000000325 0.000000337 0.000000704 34 1 -0.000000042 -0.000000045 -0.000000083 35 1 0.000000042 0.000000454 0.000000066 36 1 -0.000000158 -0.000000379 -0.000000308 37 1 -0.000000194 -0.000000831 -0.000000344 38 1 -0.000000296 -0.000001245 -0.000000524 39 1 -0.000000333 -0.000000817 -0.000000648 40 1 -0.000000226 -0.000000391 -0.000000474 41 1 0.000000046 0.000000420 0.000000033 42 1 0.000000242 0.000001190 0.000000427 43 1 0.000000293 0.000001114 0.000000531 44 1 0.000000218 0.000000239 0.000000471 45 1 0.000000154 -0.000000099 0.000000279 46 1 -0.000000166 0.000000403 -0.000000382 47 1 -0.000000162 0.000000564 -0.000000390 48 1 -0.000000072 0.000000718 -0.000000212 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001497 RMS 0.000000479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000137 RMS 0.000000029 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= -5.59D-11 DEPred=-7.37D-12 R= 7.59D+00 Trust test= 7.59D+00 RLast= 6.01D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 0 0 0 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00202 0.00315 0.00326 0.00409 0.00707 Eigenvalues --- 0.00876 0.00952 0.01295 0.01430 0.01648 Eigenvalues --- 0.01805 0.01910 0.02038 0.02073 0.02078 Eigenvalues --- 0.02139 0.02149 0.02169 0.02185 0.02193 Eigenvalues --- 0.02201 0.02211 0.02219 0.02236 0.02241 Eigenvalues --- 0.02256 0.02262 0.02275 0.02293 0.02397 Eigenvalues --- 0.02443 0.02499 0.03196 0.04540 0.04767 Eigenvalues --- 0.04880 0.05017 0.05424 0.05540 0.05596 Eigenvalues --- 0.05748 0.05893 0.06384 0.06728 0.07332 Eigenvalues --- 0.07403 0.08512 0.08635 0.09798 0.12685 Eigenvalues --- 0.14967 0.15367 0.15785 0.15887 0.15955 Eigenvalues --- 0.15980 0.16001 0.16001 0.16009 0.16010 Eigenvalues --- 0.16024 0.16055 0.16138 0.16883 0.18063 Eigenvalues --- 0.19068 0.19436 0.20719 0.21639 0.22100 Eigenvalues --- 0.22207 0.22876 0.23089 0.23470 0.23823 Eigenvalues --- 0.24251 0.24528 0.24789 0.24914 0.25005 Eigenvalues --- 0.25084 0.25343 0.25738 0.26171 0.26676 Eigenvalues --- 0.27484 0.28347 0.29525 0.29900 0.30686 Eigenvalues --- 0.32477 0.33468 0.34459 0.34502 0.34554 Eigenvalues --- 0.34692 0.34698 0.34814 0.34928 0.35344 Eigenvalues --- 0.35419 0.35454 0.35477 0.35495 0.35523 Eigenvalues --- 0.35666 0.35894 0.35984 0.36493 0.36865 Eigenvalues --- 0.39665 0.40818 0.41342 0.42003 0.42442 Eigenvalues --- 0.42955 0.43914 0.45503 0.45774 0.46753 Eigenvalues --- 0.46894 0.46980 0.47329 0.47683 0.47791 Eigenvalues --- 0.48093 0.48579 0.49318 0.51182 0.51878 Eigenvalues --- 0.52691 0.54016 0.54339 0.56589 0.59550 Eigenvalues --- 0.62595 0.68082 1.26537 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-1.64350227D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.02336418D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001799 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 -0.00000 0.00000 -0.00000 -0.00000 3.27903 R2 3.23777 -0.00000 0.00000 -0.00000 -0.00000 3.23777 R3 2.55707 0.00000 0.00000 -0.00000 -0.00000 2.55707 R4 2.53667 0.00000 0.00000 0.00000 0.00000 2.53667 R5 2.64916 0.00000 0.00000 0.00000 0.00000 2.64916 R6 1.84578 0.00000 0.00000 -0.00000 -0.00000 1.84578 R7 2.54818 -0.00000 0.00000 -0.00000 -0.00000 2.54818 R8 2.54156 0.00000 0.00000 -0.00000 -0.00000 2.54156 R9 2.72919 0.00000 0.00000 0.00000 0.00000 2.72919 R10 2.49586 0.00000 0.00000 0.00000 0.00000 2.49586 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49618 0.00000 0.00000 0.00000 0.00000 2.49618 R13 2.46433 -0.00000 0.00000 0.00000 0.00000 2.46433 R14 2.60306 0.00000 0.00000 -0.00000 -0.00000 2.60306 R15 2.19649 -0.00000 0.00000 0.00000 0.00000 2.19649 R16 2.04433 -0.00000 0.00000 -0.00000 -0.00000 2.04433 R17 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R18 2.93360 -0.00000 0.00000 0.00000 0.00000 2.93360 R19 2.06229 0.00000 0.00000 -0.00000 -0.00000 2.06229 R20 2.06255 -0.00000 0.00000 -0.00000 -0.00000 2.06255 R21 2.95554 -0.00000 0.00000 -0.00000 -0.00000 2.95554 R22 2.87914 -0.00000 0.00000 -0.00000 -0.00000 2.87914 R23 2.89676 -0.00000 0.00000 0.00000 0.00000 2.89676 R24 2.84058 -0.00000 0.00000 0.00000 0.00000 2.84058 R25 2.06661 -0.00000 0.00000 0.00000 0.00000 2.06661 R26 2.06442 -0.00000 0.00000 0.00000 0.00000 2.06442 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06500 -0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59094 0.00000 0.00000 0.00000 0.00000 2.59095 R30 2.04201 -0.00000 0.00000 -0.00000 -0.00000 2.04201 R31 2.77577 0.00000 0.00000 0.00000 0.00000 2.77577 R32 2.70034 -0.00000 0.00000 -0.00000 -0.00000 2.70034 R33 2.64985 0.00000 0.00000 0.00000 0.00000 2.64985 R34 2.64868 0.00000 0.00000 -0.00000 -0.00000 2.64868 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05052 -0.00000 0.00000 -0.00000 -0.00000 2.05052 R37 2.64918 -0.00000 0.00000 0.00000 0.00000 2.64918 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64725 -0.00000 0.00000 -0.00000 -0.00000 2.64725 R40 2.61851 0.00000 0.00000 0.00000 0.00000 2.61851 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 2.63625 -0.00000 0.00000 0.00000 0.00000 2.63625 R44 2.63798 -0.00000 0.00000 -0.00000 -0.00000 2.63798 R45 2.61936 -0.00000 0.00000 -0.00000 -0.00000 2.61936 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61876 0.00000 0.00000 0.00000 0.00000 2.61876 R48 2.62818 -0.00000 0.00000 -0.00000 -0.00000 2.62818 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61715 0.00000 0.00000 0.00000 0.00000 2.61715 R51 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56465 0.00000 0.00000 0.00000 0.00000 1.56465 A2 1.85758 0.00000 0.00000 -0.00000 -0.00000 1.85758 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.11036 -0.00000 0.00000 -0.00000 -0.00000 2.11036 A5 2.25826 0.00000 0.00000 0.00000 0.00000 2.25826 A6 1.78747 0.00000 0.00000 0.00000 0.00000 1.78747 A7 1.78454 -0.00000 0.00000 0.00000 0.00000 1.78454 A8 1.96018 -0.00000 0.00000 0.00000 0.00000 1.96018 A9 2.01053 -0.00000 0.00000 -0.00000 -0.00000 2.01053 A10 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A11 2.15121 -0.00000 0.00000 0.00000 0.00000 2.15121 A12 1.92827 -0.00000 0.00000 -0.00000 -0.00000 1.92827 A13 2.14580 -0.00000 0.00000 -0.00000 -0.00000 2.14580 A14 2.20906 0.00000 0.00000 0.00000 0.00000 2.20906 A15 1.96613 -0.00000 0.00000 -0.00000 -0.00000 1.96613 A16 1.90001 0.00000 0.00000 0.00000 0.00000 1.90001 A17 1.85811 0.00000 0.00000 -0.00000 -0.00000 1.85811 A18 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A19 1.91261 0.00000 0.00000 -0.00000 -0.00000 1.91261 A20 1.89580 -0.00000 0.00000 0.00000 0.00000 1.89580 A21 1.91772 -0.00000 0.00000 -0.00000 -0.00000 1.91772 A22 1.92664 -0.00000 0.00000 0.00000 0.00000 1.92664 A23 1.87161 0.00000 0.00000 -0.00000 -0.00000 1.87161 A24 1.90814 0.00000 0.00000 0.00000 0.00000 1.90814 A25 1.91361 -0.00000 0.00000 0.00000 0.00000 1.91361 A26 1.92589 -0.00000 0.00000 -0.00000 -0.00000 1.92589 A27 1.94557 -0.00000 0.00000 0.00000 0.00000 1.94557 A28 1.92735 0.00000 0.00000 0.00000 0.00000 1.92735 A29 1.88481 0.00000 0.00000 0.00000 0.00000 1.88481 A30 1.91094 -0.00000 0.00000 -0.00000 -0.00000 1.91094 A31 1.90346 -0.00000 0.00000 -0.00000 -0.00000 1.90346 A32 1.89059 0.00000 0.00000 -0.00000 -0.00000 1.89059 A33 1.92333 0.00000 0.00000 0.00000 0.00000 1.92333 A34 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A35 1.93064 -0.00000 0.00000 0.00000 0.00000 1.93064 A36 1.89681 -0.00000 0.00000 -0.00000 -0.00000 1.89681 A37 1.89567 0.00000 0.00000 0.00000 0.00000 1.89567 A38 1.88984 0.00000 0.00000 -0.00000 -0.00000 1.88984 A39 1.98237 0.00000 0.00000 0.00000 0.00000 1.98237 A40 2.14282 0.00000 0.00000 -0.00000 -0.00000 2.14282 A41 2.15772 -0.00000 0.00000 0.00000 0.00000 2.15772 A42 1.92753 -0.00000 0.00000 -0.00000 -0.00000 1.92753 A43 2.10675 0.00000 0.00000 -0.00000 -0.00000 2.10674 A44 2.24865 0.00000 0.00000 0.00000 0.00000 2.24865 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08828 -0.00000 0.00000 0.00000 0.00000 2.08828 A47 2.20485 -0.00000 0.00000 -0.00000 -0.00000 2.20485 A48 2.11523 0.00000 0.00000 0.00000 0.00000 2.11523 A49 2.09293 -0.00000 0.00000 0.00000 0.00000 2.09293 A50 2.07503 -0.00000 0.00000 -0.00000 -0.00000 2.07503 A51 2.10856 -0.00000 0.00000 0.00000 0.00000 2.10856 A52 2.09844 -0.00000 0.00000 0.00000 0.00000 2.09844 A53 2.07604 0.00000 0.00000 -0.00000 -0.00000 2.07604 A54 2.09029 0.00000 0.00000 0.00000 0.00000 2.09029 A55 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A56 2.09297 -0.00000 0.00000 -0.00000 -0.00000 2.09297 A57 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09377 A58 2.09562 0.00000 0.00000 0.00000 0.00000 2.09562 A59 2.09378 0.00000 0.00000 -0.00000 -0.00000 2.09378 A60 2.09023 0.00000 0.00000 -0.00000 -0.00000 2.09023 A61 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A62 2.09994 -0.00000 0.00000 -0.00000 -0.00000 2.09994 A63 2.10844 -0.00000 0.00000 0.00000 0.00000 2.10844 A64 2.08255 -0.00000 0.00000 0.00000 0.00000 2.08255 A65 2.09216 0.00000 0.00000 -0.00000 -0.00000 2.09216 A66 2.09985 0.00000 0.00000 0.00000 0.00000 2.09985 A67 2.14042 -0.00000 0.00000 -0.00000 -0.00000 2.14042 A68 2.04281 0.00000 0.00000 0.00000 0.00000 2.04281 A69 2.09460 0.00000 0.00000 0.00000 0.00000 2.09460 A70 2.08652 0.00000 0.00000 0.00000 0.00000 2.08652 A71 2.10207 -0.00000 0.00000 -0.00000 -0.00000 2.10207 A72 2.07032 -0.00000 0.00000 -0.00000 -0.00000 2.07032 A73 2.07625 0.00000 0.00000 0.00000 0.00000 2.07626 A74 2.13661 0.00000 0.00000 -0.00000 -0.00000 2.13661 A75 2.06268 -0.00000 0.00000 0.00000 0.00000 2.06268 A76 2.10028 0.00000 0.00000 0.00000 0.00000 2.10028 A77 2.12022 -0.00000 0.00000 -0.00000 -0.00000 2.12022 A78 2.08244 -0.00000 0.00000 -0.00000 -0.00000 2.08244 A79 2.11981 -0.00000 0.00000 -0.00000 -0.00000 2.11981 A80 2.08094 0.00000 0.00000 0.00000 0.00000 2.08094 A81 2.08299 -0.00000 0.00000 -0.00000 -0.00000 2.08299 A82 2.05295 0.00000 0.00000 0.00000 0.00000 2.05295 A83 2.14724 -0.00000 0.00000 -0.00000 -0.00000 2.14724 A84 3.14101 0.00000 0.00000 -0.00000 -0.00000 3.14101 A85 3.14243 0.00000 0.00000 0.00000 0.00000 3.14243 D1 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D2 3.11764 -0.00000 0.00000 -0.00000 -0.00000 3.11764 D3 0.00680 0.00000 0.00000 0.00000 0.00000 0.00680 D4 -3.11240 0.00000 0.00000 -0.00000 -0.00000 -3.11241 D5 1.26821 0.00000 0.00000 0.00000 0.00000 1.26821 D6 -0.83759 -0.00000 0.00000 0.00000 0.00000 -0.83759 D7 -2.93621 0.00000 0.00000 0.00000 0.00000 -2.93621 D8 0.00279 0.00000 0.00000 0.00000 0.00000 0.00279 D9 3.11014 0.00000 0.00000 0.00000 0.00000 3.11014 D10 -0.00386 -0.00000 0.00000 -0.00000 -0.00000 -0.00386 D11 -3.13549 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0.00000 -0.00000 -0.00000 3.14091 D30 0.92021 -0.00000 0.00000 -0.00001 -0.00001 0.92021 D31 3.03715 -0.00000 0.00000 -0.00001 -0.00001 3.03714 D32 -1.13261 -0.00000 0.00000 -0.00001 -0.00001 -1.13261 D33 3.04977 -0.00000 0.00000 -0.00000 -0.00000 3.04976 D34 -1.11648 -0.00000 0.00000 -0.00000 -0.00000 -1.11649 D35 0.99695 -0.00000 0.00000 -0.00000 -0.00000 0.99694 D36 -1.14485 0.00000 0.00000 -0.00000 -0.00000 -1.14485 D37 0.97209 0.00000 0.00000 -0.00000 -0.00000 0.97209 D38 3.08552 0.00000 0.00000 -0.00000 -0.00000 3.08552 D39 -1.05116 0.00000 0.00000 -0.00000 -0.00000 -1.05116 D40 1.07717 -0.00000 0.00000 -0.00000 -0.00000 1.07717 D41 3.14143 0.00000 0.00000 -0.00000 -0.00000 3.14143 D42 3.12051 -0.00000 0.00000 -0.00000 -0.00000 3.12051 D43 -1.03435 -0.00000 0.00000 -0.00000 -0.00000 -1.03435 D44 1.02991 0.00000 0.00000 -0.00000 -0.00000 1.02991 D45 1.01455 -0.00000 0.00000 -0.00000 -0.00000 1.01455 D46 -3.14031 -0.00000 0.00000 -0.00000 -0.00000 -3.14031 D47 -1.07604 0.00000 0.00000 -0.00000 -0.00000 -1.07605 D48 -0.01355 0.00000 0.00000 0.00000 0.00000 -0.01355 D49 -3.13893 0.00000 0.00000 0.00000 0.00000 -3.13893 D50 2.06785 -0.00000 0.00000 0.00000 0.00000 2.06785 D51 -1.05753 -0.00000 0.00000 0.00000 0.00000 -1.05753 D52 -2.11265 0.00000 0.00000 0.00000 0.00000 -2.11265 D53 1.04515 0.00000 0.00000 0.00000 0.00000 1.04515 D54 1.00613 -0.00000 0.00000 0.00000 0.00000 1.00613 D55 3.10147 -0.00000 0.00000 0.00000 0.00000 3.10147 D56 -1.09035 -0.00000 0.00000 0.00000 0.00000 -1.09034 D57 -1.13166 0.00000 0.00000 0.00000 0.00000 -1.13166 D58 0.96369 0.00000 0.00000 0.00000 0.00000 0.96369 D59 3.05505 -0.00000 0.00000 0.00000 0.00000 3.05506 D60 3.08566 0.00000 0.00000 0.00000 0.00000 3.08566 D61 -1.10218 0.00000 0.00000 0.00000 0.00000 -1.10218 D62 0.98919 0.00000 0.00000 0.00000 0.00000 0.98919 D63 2.36236 0.00000 0.00000 0.00001 0.00001 2.36236 D64 -0.80628 0.00000 0.00000 0.00000 0.00000 -0.80628 D65 -1.77222 0.00000 0.00000 0.00001 0.00001 -1.77221 D66 1.34233 0.00000 0.00000 0.00001 0.00001 1.34233 D67 0.30163 0.00000 0.00000 0.00001 0.00001 0.30164 D68 -2.86700 -0.00000 0.00000 0.00000 0.00000 -2.86700 D69 -0.01274 -0.00000 0.00000 0.00000 0.00000 -0.01274 D70 -3.13907 -0.00000 0.00000 -0.00000 -0.00000 -3.13907 D71 3.10414 -0.00000 0.00000 0.00000 0.00000 3.10414 D72 -0.02219 0.00000 0.00000 0.00000 0.00000 -0.02219 D73 2.87541 0.00000 0.00000 0.00002 0.00002 2.87543 D74 -0.26763 0.00000 0.00000 0.00002 0.00002 -0.26761 D75 -0.28222 0.00000 0.00000 0.00002 0.00002 -0.28220 D76 2.85792 0.00000 0.00000 0.00002 0.00002 2.85794 D77 3.12990 -0.00000 0.00000 0.00000 0.00000 3.12990 D78 -0.03036 0.00000 0.00000 0.00000 0.00000 -0.03036 D79 -0.01026 -0.00000 0.00000 0.00000 0.00000 -0.01026 D80 3.11267 0.00000 0.00000 0.00000 0.00000 3.11267 D81 -3.13300 -0.00000 0.00000 -0.00000 -0.00000 -3.13300 D82 0.00040 0.00000 0.00000 -0.00000 -0.00000 0.00040 D83 0.00718 -0.00000 0.00000 -0.00000 -0.00000 0.00718 D84 3.14058 0.00000 0.00000 -0.00000 -0.00000 3.14058 D85 0.00622 0.00000 0.00000 0.00000 0.00000 0.00622 D86 3.13849 0.00000 0.00000 0.00000 0.00000 3.13849 D87 -3.11695 0.00000 0.00000 -0.00000 -0.00000 -3.11695 D88 0.01532 -0.00000 0.00000 -0.00000 -0.00000 0.01532 D89 3.13930 -0.00000 0.00000 -0.00000 -0.00000 3.13930 D90 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D91 0.00699 -0.00000 0.00000 -0.00000 -0.00000 0.00699 D92 -3.13128 -0.00000 0.00000 -0.00000 -0.00000 -3.13128 D93 3.14085 -0.00000 0.00000 -0.00000 -0.00000 3.14085 D94 0.00273 -0.00000 0.00000 -0.00000 -0.00000 0.00272 D95 -0.00406 -0.00000 0.00000 0.00000 0.00000 -0.00406 D96 3.14099 -0.00000 0.00000 0.00000 0.00000 3.14100 D97 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00010 D98 -3.13346 -0.00000 0.00000 0.00000 0.00000 -3.13346 D99 3.13801 0.00000 0.00000 0.00000 0.00000 3.13801 D100 0.00466 -0.00000 0.00000 0.00000 0.00000 0.00466 D101 -3.12612 -0.00000 0.00000 -0.00000 -0.00000 -3.12612 D102 0.01441 -0.00000 0.00000 0.00000 0.00000 0.01441 D103 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D104 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D105 -0.01260 0.00000 0.00000 -0.00000 -0.00000 -0.01260 D106 3.12606 0.00000 0.00000 0.00000 0.00000 3.12607 D107 -3.13848 0.00000 0.00000 -0.00000 -0.00000 -3.13848 D108 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D109 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D110 -0.00037 0.00000 0.00000 -0.00000 -0.00000 -0.00037 D111 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D112 -3.14090 -0.00000 0.00000 -0.00000 -0.00000 -3.14090 D113 -3.14117 -0.00000 0.00000 -0.00000 -0.00000 -3.14117 D114 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D115 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D116 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D117 0.00007 -0.00000 0.00000 -0.00000 -0.00000 0.00007 D118 -3.14079 -0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D120 0.00106 -0.00000 0.00000 0.00000 0.00000 0.00106 D121 3.13842 0.00000 0.00000 0.00000 0.00000 3.13842 D122 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D123 -0.00389 0.00000 0.00000 0.00000 0.00000 -0.00389 D124 3.14058 -0.00000 0.00000 -0.00000 -0.00000 3.14058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000107 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-6.786872D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963930 7.975234 6.692538 2 9 0 -2.001262 10.812196 2.800646 3 9 0 2.380787 9.369808 -0.041611 4 8 0 1.081694 8.427957 4.472777 5 7 0 1.113062 11.199951 5.092890 6 7 0 2.115472 10.928005 5.952834 7 7 0 2.702499 12.609287 4.559577 8 7 0 -0.488441 7.381190 6.490048 9 7 0 3.763521 4.213867 11.973991 10 6 0 3.041953 11.797872 5.593184 11 6 0 1.480435 12.199210 4.271079 12 6 0 -0.110829 10.433501 5.113687 13 6 0 -0.055748 9.193711 4.181044 14 6 0 -1.351872 8.340595 4.376922 15 6 0 -1.362352 7.116077 3.454840 16 6 0 -1.474214 7.892842 5.806630 17 6 0 -2.183561 7.277737 8.049043 18 6 0 -0.863940 7.032998 7.768804 19 6 0 2.979741 4.694533 11.262892 20 6 0 0.123598 6.439556 8.679948 21 6 0 -0.114774 6.363649 10.059694 22 6 0 0.815692 5.790160 10.909669 23 6 0 2.015254 5.284745 10.389202 24 6 0 2.268879 5.362437 9.013683 25 6 0 1.328765 5.935267 8.172202 26 6 0 0.065413 9.648017 2.731832 27 6 0 1.181925 9.294127 1.974003 28 6 0 1.294464 9.726220 0.661786 29 6 0 0.328216 10.510800 0.052514 30 6 0 -0.790364 10.871020 0.796337 31 6 0 -0.900857 10.438657 2.107409 32 1 0 3.995473 11.851800 6.101325 33 1 0 0.834203 12.593222 3.499013 34 1 0 0.907116 7.988422 5.327388 35 1 0 -2.211778 8.973384 4.140055 36 1 0 -2.733604 7.070141 8.955698 37 1 0 -1.028479 6.771450 10.479521 38 1 0 0.624278 5.738270 11.976020 39 1 0 3.197560 4.971628 8.611800 40 1 0 1.519909 5.989500 7.106329 41 1 0 1.956951 8.682329 2.418510 42 1 0 0.450732 10.829925 -0.976326 43 1 0 -1.578965 11.482783 0.372260 44 1 0 -0.940221 11.085500 4.834442 45 1 0 -0.254946 10.108842 6.145722 46 1 0 -0.479323 6.499205 3.636942 47 1 0 -2.254902 6.511470 3.634827 48 1 0 -1.362592 7.423915 2.406345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911405 0.000000 3 F 8.709742 5.418604 0.000000 4 O 4.636741 4.240900 4.791079 0.000000 5 N 5.438707 3.886354 5.596396 2.840682 0.000000 6 N 5.921684 5.186251 6.199334 3.083748 1.348438 7 N 7.624459 5.333735 5.636369 4.485316 2.190196 8 N 2.553808 5.260429 7.406055 2.762323 4.370332 9 N 9.343459 12.685461 13.148018 9.012156 10.157748 10 C 7.203593 5.848405 6.171187 4.056384 2.080486 11 C 6.592254 4.025940 5.235976 3.797634 1.344936 12 C 4.083629 3.011197 5.823804 2.419728 1.444226 13 C 4.031105 2.882710 4.878374 1.401878 2.494510 14 C 2.845048 3.002527 5.874986 2.437019 3.842451 15 C 3.712935 3.807555 5.596031 2.954756 5.048654 16 C 1.735187 4.223311 7.158519 2.932265 4.259154 17 C 1.713355 6.330190 9.522013 4.977406 5.915262 18 C 2.540889 6.344953 8.774481 4.073720 5.332218 19 C 8.184031 11.569174 12.247805 7.977887 9.158268 20 C 3.980067 7.628972 9.473483 4.750997 6.042134 21 C 4.696024 8.720217 10.830568 6.075076 7.040351 22 C 6.069949 9.945468 11.627293 6.961487 7.949162 23 C 6.759906 10.211332 11.208177 6.764274 7.990903 24 C 6.292592 9.302462 9.903025 5.605947 7.126366 25 C 4.977761 7.982927 8.964906 4.467693 6.102916 26 C 5.259497 2.373014 3.623582 2.356324 3.013413 27 C 6.418112 3.622230 2.346423 2.646539 3.655730 28 C 7.587479 4.076257 1.342347 4.031676 4.673272 29 C 7.833086 3.615181 2.350270 4.944157 5.147456 30 C 6.919187 2.342432 3.607214 4.794723 4.710795 31 C 5.598940 1.353145 4.065700 3.683530 3.680834 32 H 7.988152 6.923589 6.819323 4.781734 3.122521 33 H 6.778660 3.420472 5.031733 4.284729 2.135278 34 H 4.104729 4.776692 5.736383 0.976743 3.226658 35 H 2.842042 2.284637 6.223756 3.354870 4.113400 36 H 2.448293 7.240440 10.601747 6.041253 6.839112 37 H 4.419989 8.731497 11.360844 6.578587 7.294766 38 H 6.767159 10.808593 12.676627 7.983878 8.800361 39 H 7.118228 9.742150 9.741285 5.792634 7.451165 40 H 4.921298 7.361790 7.953656 3.615757 5.600737 41 H 6.556094 4.511077 2.589297 2.247397 3.768670 42 H 8.866829 4.503122 2.594368 5.988346 6.116452 43 H 7.359818 2.554423 4.507282 5.764140 5.441631 44 H 4.149900 2.310158 6.143988 3.358791 2.072647 45 H 3.491401 3.838470 6.765822 2.722264 2.042161 46 H 4.205781 4.649471 5.472874 2.618297 5.172280 47 H 3.463369 4.388215 6.570838 3.938014 5.954073 48 H 4.608653 3.470421 4.877693 3.354516 5.254030 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432703 6.421979 0.000000 9 N 9.167881 11.250884 7.627893 0.000000 10 C 1.320751 1.357191 5.724956 9.937428 0.000000 11 C 2.201712 1.320922 5.658057 11.327534 2.085035 12 C 2.430045 3.599430 3.369505 10.037839 3.468639 13 C 3.295635 4.406514 2.967146 10.005783 4.286203 14 C 4.604418 5.890078 2.476140 10.045526 5.721691 15 C 5.732890 6.922341 3.169620 10.357284 6.774187 16 C 4.703130 6.422221 1.304069 8.888479 5.974159 17 C 6.016663 8.029656 2.305341 7.756307 7.332725 18 C 5.229313 7.356196 1.377481 6.858899 6.534014 19 C 8.234066 10.375674 6.482781 1.162331 9.088832 20 C 5.617018 7.854538 2.461083 5.390125 6.837869 21 C 6.532507 8.786143 3.730602 4.829831 7.710085 22 C 7.256520 9.507060 4.874955 3.508159 8.325494 23 C 7.178982 9.386467 5.085958 2.591288 8.153326 24 C 6.353572 8.517272 4.248165 3.509501 7.328866 25 C 5.520138 7.712376 2.867503 4.831652 6.629968 26 C 4.026905 4.366233 4.423737 11.341229 4.654997 27 C 4.401382 4.470751 5.181131 11.509711 4.777752 28 C 5.487580 5.048505 6.530433 12.823738 5.627090 29 C 6.179168 5.509490 7.204390 13.913098 6.302376 30 C 5.919171 5.420667 6.684939 13.783885 6.209303 31 C 4.911721 4.869182 5.359638 12.563991 5.435425 32 H 2.099964 2.150013 6.343733 9.637428 1.081812 33 H 3.230454 2.148390 6.153126 12.272724 3.145201 34 H 3.239206 5.016505 1.915226 8.159881 4.374938 35 H 5.082500 6.127471 3.320759 10.942018 6.139300 36 H 6.885771 8.919598 3.349169 7.712394 8.186268 37 H 6.903062 9.112972 4.071771 5.633644 8.106146 38 H 8.089238 10.321507 5.833800 3.489793 9.127131 39 H 6.612067 8.660221 4.888192 3.492684 7.465511 40 H 5.106278 7.190692 2.519935 5.646309 6.192205 41 H 4.190422 4.534425 4.924462 10.702246 4.578471 42 H 7.127008 6.235607 8.277836 14.915009 7.128100 43 H 6.715612 6.093732 7.445780 14.696239 6.979270 44 H 3.257739 3.958141 4.082530 10.968942 4.115929 45 H 2.515376 4.185040 2.759197 9.212358 3.745352 46 H 5.631215 6.950420 2.986334 9.629688 6.655984 47 H 6.631675 7.912923 3.468297 10.537650 7.735494 48 H 6.078911 6.931771 4.176433 11.319068 6.977640 11 12 13 14 15 11 C 0.000000 12 C 2.521872 0.000000 13 C 3.376534 1.552397 0.000000 14 C 4.787700 2.542295 1.564006 0.000000 15 C 5.880979 3.914509 2.559521 1.532902 0.000000 16 C 5.443590 2.965457 2.519293 1.503169 2.479273 17 C 7.205468 4.782403 4.812480 3.912269 4.669820 18 C 6.664827 4.379525 4.265428 3.667799 4.343455 19 C 10.365979 8.961032 8.922408 8.914775 9.256528 20 C 7.379210 5.359550 5.278037 4.930212 5.474256 21 C 8.372964 6.405209 6.524666 6.142689 6.763630 22 C 9.251415 7.484147 7.590650 7.340288 7.878858 23 C 9.248096 7.672091 7.623011 7.538121 7.927633 24 C 8.357954 6.825589 6.590671 6.593846 6.867446 25 C 7.380971 5.626815 5.335136 5.232166 5.557870 26 C 3.298507 2.514215 1.523577 2.534634 2.995325 27 C 3.715531 3.581480 2.532380 3.619858 3.661984 28 C 4.379184 4.721707 3.806811 4.767104 4.655391 29 C 4.687710 5.080768 4.350507 5.121815 5.094898 30 C 4.358261 4.392345 3.848281 4.420286 4.636206 31 C 3.667638 3.108356 2.562043 3.123455 3.614981 32 H 3.129842 4.455190 5.212035 6.625423 7.624778 33 H 1.081178 2.857386 3.579644 4.861531 5.901349 34 H 4.378952 2.657121 1.921961 2.475972 3.068860 35 H 4.904646 2.737497 2.167646 1.093602 2.154212 36 H 8.124723 5.740399 5.871779 4.948578 5.669381 37 H 8.619743 6.560859 6.817944 6.309398 7.041049 38 H 10.091723 8.347287 8.553606 8.271854 8.857515 39 H 8.603971 7.281091 6.931204 7.069757 7.210111 40 H 6.826470 5.136056 4.615946 4.606998 4.786437 41 H 4.003440 3.821819 2.723783 3.860112 3.813777 42 H 5.520008 6.128683 5.434352 6.172796 6.059305 43 H 5.007393 5.073218 4.697539 5.095315 5.349517 44 H 2.723472 1.091316 2.188170 2.813056 4.223483 45 H 3.300829 1.091452 2.176489 2.731043 4.174186 46 H 6.060762 4.218441 2.781335 2.167862 1.092443 47 H 6.834321 4.708121 3.511275 2.170683 1.092973 48 H 5.862037 4.237242 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735482 6.607681 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719646 3.026244 2.501491 3.716134 1.402242 22 C 5.975445 4.403587 3.772379 2.451178 2.423296 23 C 6.322857 5.203691 4.267626 1.428957 2.798839 24 C 5.540657 4.941975 3.762320 2.451604 2.423591 25 C 4.157489 3.762157 2.485095 3.717191 1.401621 26 C 3.860761 6.240901 5.750922 10.286364 6.758527 27 C 4.869056 7.231766 6.548128 10.520070 7.364668 28 C 6.123420 8.524276 7.900750 11.855019 8.744370 29 C 6.573607 8.983663 8.547366 12.904732 9.541987 30 C 5.868580 8.213064 7.959341 12.724443 9.089803 31 C 4.527047 6.851260 6.606911 11.483765 7.761481 32 H 6.758526 7.930707 7.043808 8.882564 7.136743 33 H 5.722540 7.619977 7.213244 11.281420 8.075559 34 H 2.430955 4.179086 3.163856 7.097583 3.775255 35 H 2.118737 4.261010 4.330079 9.797716 5.699552 36 H 3.489918 1.080586 2.214891 6.603708 2.938924 37 H 4.826189 2.738204 2.728272 4.581821 2.162382 38 H 6.863470 5.067057 4.646696 2.673227 3.406842 39 H 6.182875 5.881436 4.632027 2.674419 3.407154 40 H 3.778452 4.032859 2.685236 4.591847 2.151397 41 H 4.886261 7.128788 6.269239 9.755599 6.899045 42 H 7.638087 10.050613 9.624049 13.922549 10.612539 43 H 6.513910 8.773878 8.661449 13.618663 9.866638 44 H 3.379847 5.136011 5.003905 9.876007 6.124085 45 H 2.551911 3.918844 3.530734 8.121783 4.475406 46 H 2.763979 4.793451 4.183915 8.566042 5.079270 47 H 2.689683 4.480799 4.392782 9.428156 5.578144 48 H 3.434282 5.703981 5.399762 10.234442 6.521949 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426822 1.400862 0.000000 25 C 2.414528 2.788911 2.410298 1.385655 0.000000 26 C 8.032254 9.073202 9.026369 7.917266 6.706578 27 C 8.697559 9.605105 9.358694 8.136138 7.051324 28 C 10.080353 10.988216 10.717689 9.473450 8.413016 29 C 10.841529 11.849046 11.704908 10.515434 9.373682 30 C 10.323885 11.431274 11.449935 10.355106 9.124458 31 C 8.970087 10.101230 10.181091 9.138482 7.876131 32 H 7.917236 8.365085 8.089090 7.319480 6.812137 33 H 9.096740 10.059812 10.113527 9.206200 8.149334 34 H 5.106748 6.000215 5.844639 4.726411 3.533581 35 H 6.800755 8.070078 8.397957 7.541052 6.166344 36 H 2.928516 4.248983 5.272022 5.286251 4.290064 37 H 1.085087 2.132821 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158354 3.409018 3.873519 39 H 3.873716 3.409324 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394009 2.142933 1.084233 41 H 8.249607 9.042505 8.664809 7.390216 6.406710 42 H 11.918941 12.915467 12.742526 11.532535 10.412693 43 H 11.054219 12.213817 12.315567 11.266708 10.003445 44 H 7.090874 8.248165 8.557975 7.779320 6.543228 45 H 5.418976 6.518625 6.814165 6.092885 4.902396 46 H 6.434517 7.421076 7.300057 6.144444 4.914854 47 H 6.773546 7.929197 8.084595 7.121585 5.810547 48 H 7.826555 8.928639 8.928152 7.816277 6.534874 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395956 2.380279 2.723385 2.395500 1.384939 32 H 5.626323 5.611821 6.434448 7.199665 7.211731 33 H 3.139083 3.651108 4.059729 4.058431 3.593001 34 H 3.193685 3.609096 4.993778 5.875526 5.632160 35 H 2.761127 4.038796 4.995883 5.052050 4.099011 36 H 7.294960 8.307921 9.595262 10.023949 9.208585 37 H 8.336541 9.142955 10.512594 11.160010 10.517947 38 H 10.052535 10.629932 12.015190 12.846583 12.382716 39 H 8.139593 8.173563 9.456777 10.591361 10.572976 40 H 5.885281 6.113556 7.452921 8.462777 8.305576 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411440 3.870182 3.380227 2.164331 1.084429 44 H 2.738362 3.986807 4.924684 4.980567 4.046573 45 H 3.459715 4.486824 5.711446 6.134234 5.429871 46 H 3.321291 3.651945 4.734078 5.439957 5.222887 47 H 4.004646 4.723695 5.636629 5.958196 5.404403 48 H 2.663038 3.187348 3.924799 4.234172 3.847351 31 32 33 34 35 31 C 0.000000 32 H 6.474750 0.000000 33 H 3.096635 4.161173 0.000000 34 H 4.431781 5.006258 4.955043 0.000000 35 H 2.827930 7.117712 4.774114 3.479570 0.000000 36 H 7.848880 8.734539 8.544535 5.221371 5.204330 37 H 9.140949 8.379656 9.278475 5.636668 6.814509 38 H 11.036719 9.124267 10.903857 7.024778 8.939325 39 H 9.433585 7.367219 9.477064 5.013436 8.079077 40 H 7.116482 6.442438 7.555929 2.745148 5.623863 41 H 3.368759 5.269180 4.209886 3.169421 4.519594 42 H 3.389588 7.981388 4.825446 6.929591 6.059130 43 H 2.135596 8.002045 4.102809 6.553201 4.570975 44 H 2.802975 5.152988 2.684246 3.639717 2.561262 45 H 4.102919 4.594120 3.789915 2.552692 3.023434 46 H 4.246933 7.399139 6.235497 2.645295 3.062039 47 H 4.425973 8.583119 6.822663 3.878725 2.513590 48 H 3.064512 7.871970 5.722025 3.742023 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306231 0.000000 38 H 4.708673 2.457352 0.000000 39 H 6.300851 4.958543 4.304358 0.000000 40 H 4.762386 4.299319 4.957738 2.473261 0.000000 41 H 8.205808 8.805915 10.089079 7.325657 5.423835 42 H 11.086978 12.243190 13.918274 11.567059 9.481675 43 H 9.720082 11.164963 13.133962 11.536912 9.226422 44 H 6.026946 7.105331 9.057741 8.292713 6.097780 45 H 4.824253 5.524341 7.339436 6.662755 4.587140 46 H 5.804904 6.869976 8.446134 6.371983 4.036505 47 H 5.371493 6.958559 8.857936 7.541268 5.154899 48 H 6.700660 8.106387 9.918051 8.081854 5.697035 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953017 2.522812 0.000000 44 H 4.472758 5.980393 4.525140 0.000000 45 H 4.562843 7.193157 6.080592 1.772827 0.000000 46 H 3.490850 6.395497 6.058333 4.762408 4.401567 47 H 4.892010 6.872571 5.984578 4.908076 4.821359 48 H 3.550088 5.131424 4.545187 4.413758 4.734833 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305668 0.0724292 0.0656209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9870238685 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= -0.000014 -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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2580. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2961 904. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1843. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3591 1033. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 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 -0.000000029 0.000000033 -0.000000045 2 9 0.000000203 0.000000696 0.000000399 3 9 0.000000094 0.000000865 0.000000182 4 8 0.000000009 0.000000113 -0.000000132 5 7 0.000000144 0.000000012 0.000000435 6 7 0.000000279 -0.000000274 0.000000640 7 7 0.000000194 -0.000000065 0.000000773 8 7 -0.000000071 -0.000000107 -0.000000283 9 7 -0.000000390 -0.000001525 -0.000000749 10 6 0.000000300 -0.000000302 0.000000512 11 6 0.000000388 0.000000234 0.000000704 12 6 0.000000270 0.000000066 0.000000300 13 6 0.000000150 0.000000319 0.000000186 14 6 0.000000025 0.000000261 -0.000000032 15 6 -0.000000145 0.000000514 -0.000000251 16 6 -0.000000159 0.000000093 -0.000000203 17 6 -0.000000123 -0.000000197 -0.000000367 18 6 -0.000000217 -0.000000415 -0.000000045 19 6 -0.000000533 -0.000001212 -0.000000850 20 6 -0.000000199 -0.000000547 -0.000000420 21 6 -0.000000224 -0.000000815 -0.000000435 22 6 -0.000000131 -0.000001092 -0.000000558 23 6 -0.000000282 -0.000001092 -0.000000481 24 6 -0.000000377 -0.000000823 -0.000000522 25 6 -0.000000179 -0.000000626 -0.000000445 26 6 0.000000149 0.000000533 0.000000183 27 6 0.000000138 0.000000547 0.000000134 28 6 0.000000117 0.000000825 0.000000188 29 6 0.000000238 0.000001008 0.000000382 30 6 0.000000250 0.000000950 0.000000450 31 6 0.000000123 0.000000777 0.000000258 32 1 0.000000280 -0.000000442 0.000000658 33 1 0.000000377 0.000000324 0.000000805 34 1 -0.000000072 -0.000000047 0.000000002 35 1 0.000000065 0.000000495 0.000000062 36 1 -0.000000126 -0.000000402 -0.000000284 37 1 -0.000000188 -0.000000790 -0.000000331 38 1 -0.000000292 -0.000001214 -0.000000531 39 1 -0.000000351 -0.000000844 -0.000000639 40 1 -0.000000242 -0.000000431 -0.000000476 41 1 0.000000022 0.000000438 0.000000064 42 1 0.000000254 0.000001183 0.000000441 43 1 0.000000288 0.000001109 0.000000542 44 1 0.000000229 0.000000220 0.000000456 45 1 0.000000100 -0.000000047 0.000000336 46 1 -0.000000141 0.000000422 -0.000000383 47 1 -0.000000150 0.000000558 -0.000000404 48 1 -0.000000066 0.000000714 -0.000000229 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001525 RMS 0.000000481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000199 RMS 0.000000043 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= 1.41D-11 DEPred=-6.79D-12 R=-2.08D+00 Trust test=-2.08D+00 RLast= 5.86D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 0 0 0 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00204 0.00296 0.00325 0.00407 0.00722 Eigenvalues --- 0.00875 0.00960 0.01301 0.01423 0.01647 Eigenvalues --- 0.01805 0.01911 0.02039 0.02073 0.02078 Eigenvalues --- 0.02139 0.02151 0.02170 0.02185 0.02193 Eigenvalues --- 0.02201 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02257 0.02261 0.02274 0.02294 0.02403 Eigenvalues --- 0.02442 0.02499 0.03200 0.04543 0.04766 Eigenvalues --- 0.04906 0.05013 0.05431 0.05546 0.05599 Eigenvalues --- 0.05735 0.05916 0.06415 0.06724 0.07323 Eigenvalues --- 0.07417 0.08509 0.08632 0.09800 0.12676 Eigenvalues --- 0.14951 0.15366 0.15818 0.15887 0.15956 Eigenvalues --- 0.15979 0.16001 0.16001 0.16009 0.16011 Eigenvalues --- 0.16026 0.16056 0.16136 0.16880 0.18180 Eigenvalues --- 0.19054 0.19439 0.20664 0.21722 0.22115 Eigenvalues --- 0.22246 0.22887 0.23081 0.23471 0.23820 Eigenvalues --- 0.24243 0.24538 0.24789 0.24913 0.25005 Eigenvalues --- 0.25085 0.25341 0.25736 0.26174 0.26667 Eigenvalues --- 0.27460 0.28350 0.29526 0.29876 0.30681 Eigenvalues --- 0.32491 0.33484 0.34458 0.34505 0.34553 Eigenvalues --- 0.34692 0.34704 0.34809 0.34925 0.35345 Eigenvalues --- 0.35419 0.35453 0.35476 0.35495 0.35524 Eigenvalues --- 0.35666 0.35894 0.35984 0.36488 0.36904 Eigenvalues --- 0.39693 0.40799 0.41315 0.41983 0.42449 Eigenvalues --- 0.42946 0.43951 0.45499 0.45808 0.46753 Eigenvalues --- 0.46904 0.46977 0.47442 0.47686 0.47808 Eigenvalues --- 0.48094 0.48583 0.49282 0.51250 0.51862 Eigenvalues --- 0.52699 0.54017 0.54348 0.56597 0.59529 Eigenvalues --- 0.62528 0.68110 1.26521 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-3.55135243D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.03781513D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002601 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 0.00000 0.00000 0.00000 0.00000 3.27903 R2 3.23777 -0.00000 0.00000 -0.00000 -0.00000 3.23777 R3 2.55707 0.00000 0.00000 0.00000 0.00000 2.55707 R4 2.53667 -0.00000 0.00000 -0.00000 -0.00000 2.53667 R5 2.64916 -0.00000 0.00000 -0.00000 -0.00000 2.64916 R6 1.84578 0.00000 0.00000 -0.00000 -0.00000 1.84578 R7 2.54818 0.00000 0.00000 0.00000 0.00000 2.54818 R8 2.54156 -0.00000 0.00000 0.00000 0.00000 2.54156 R9 2.72919 -0.00000 0.00000 -0.00000 -0.00000 2.72919 R10 2.49586 0.00000 0.00000 -0.00000 -0.00000 2.49586 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49618 -0.00000 0.00000 -0.00000 -0.00000 2.49618 R13 2.46433 0.00000 0.00000 0.00000 0.00000 2.46433 R14 2.60306 0.00000 0.00000 0.00000 0.00000 2.60306 R15 2.19649 0.00000 0.00000 0.00000 0.00000 2.19649 R16 2.04433 0.00000 0.00000 -0.00000 -0.00000 2.04433 R17 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R18 2.93360 0.00000 0.00000 -0.00000 -0.00000 2.93360 R19 2.06229 -0.00000 0.00000 0.00000 0.00000 2.06229 R20 2.06255 0.00000 0.00000 0.00000 0.00000 2.06255 R21 2.95554 0.00000 0.00000 0.00000 0.00000 2.95554 R22 2.87914 0.00000 0.00000 0.00000 0.00000 2.87914 R23 2.89676 -0.00000 0.00000 -0.00000 -0.00000 2.89676 R24 2.84058 0.00000 0.00000 -0.00000 -0.00000 2.84058 R25 2.06661 0.00000 0.00000 -0.00000 -0.00000 2.06661 R26 2.06442 0.00000 0.00000 0.00000 0.00000 2.06442 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59095 -0.00000 0.00000 -0.00000 -0.00000 2.59094 R30 2.04201 -0.00000 0.00000 0.00000 0.00000 2.04201 R31 2.77577 -0.00000 0.00000 -0.00000 -0.00000 2.77577 R32 2.70034 -0.00000 0.00000 -0.00000 -0.00000 2.70034 R33 2.64985 -0.00000 0.00000 -0.00000 -0.00000 2.64985 R34 2.64868 0.00000 0.00000 0.00000 0.00000 2.64868 R35 2.61651 -0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05052 0.00000 0.00000 0.00000 0.00000 2.05052 R37 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64725 -0.00000 0.00000 0.00000 0.00000 2.64725 R40 2.61851 -0.00000 0.00000 -0.00000 -0.00000 2.61851 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 2.63625 0.00000 0.00000 0.00000 0.00000 2.63625 R44 2.63798 0.00000 0.00000 0.00000 0.00000 2.63798 R45 2.61936 0.00000 0.00000 0.00000 0.00000 2.61936 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61876 -0.00000 0.00000 -0.00000 -0.00000 2.61876 R48 2.62818 -0.00000 0.00000 -0.00000 -0.00000 2.62818 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61715 -0.00000 0.00000 -0.00000 -0.00000 2.61715 R51 2.04927 -0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56465 0.00000 0.00000 -0.00000 -0.00000 1.56465 A2 1.85758 -0.00000 0.00000 0.00000 0.00000 1.85758 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.11036 0.00000 0.00000 0.00000 0.00000 2.11036 A5 2.25826 -0.00000 0.00000 -0.00000 -0.00000 2.25826 A6 1.78747 -0.00000 0.00000 -0.00000 -0.00000 1.78747 A7 1.78454 0.00000 0.00000 0.00000 0.00000 1.78454 A8 1.96018 0.00000 0.00000 -0.00000 -0.00000 1.96018 A9 2.01053 0.00000 0.00000 0.00000 0.00000 2.01053 A10 2.12142 -0.00000 0.00000 -0.00000 -0.00000 2.12142 A11 2.15121 -0.00000 0.00000 -0.00000 -0.00000 2.15121 A12 1.92827 -0.00000 0.00000 0.00000 0.00000 1.92827 A13 2.14580 -0.00000 0.00000 -0.00000 -0.00000 2.14580 A14 2.20906 0.00000 0.00000 0.00000 0.00000 2.20906 A15 1.96613 0.00000 0.00000 0.00000 0.00000 1.96613 A16 1.90001 -0.00000 0.00000 -0.00000 -0.00000 1.90001 A17 1.85811 -0.00000 0.00000 0.00000 0.00000 1.85811 A18 1.92877 -0.00000 0.00000 -0.00000 -0.00000 1.92877 A19 1.91261 -0.00000 0.00000 0.00000 0.00000 1.91261 A20 1.89580 0.00000 0.00000 -0.00000 -0.00000 1.89580 A21 1.91772 0.00000 0.00000 0.00000 0.00000 1.91772 A22 1.92664 0.00000 0.00000 -0.00000 -0.00000 1.92664 A23 1.87161 -0.00000 0.00000 0.00000 0.00000 1.87161 A24 1.90814 -0.00000 0.00000 -0.00000 -0.00000 1.90814 A25 1.91361 0.00000 0.00000 -0.00000 -0.00000 1.91361 A26 1.92589 0.00000 0.00000 0.00000 0.00000 1.92589 A27 1.94557 0.00000 0.00000 -0.00000 -0.00000 1.94557 A28 1.92735 -0.00000 0.00000 -0.00000 -0.00000 1.92735 A29 1.88481 -0.00000 0.00000 -0.00000 -0.00000 1.88481 A30 1.91094 0.00000 0.00000 0.00000 0.00000 1.91094 A31 1.90346 0.00000 0.00000 0.00000 0.00000 1.90346 A32 1.89059 -0.00000 0.00000 0.00000 0.00000 1.89059 A33 1.92333 -0.00000 0.00000 -0.00000 -0.00000 1.92333 A34 1.92668 0.00000 0.00000 0.00000 0.00000 1.92668 A35 1.93064 0.00000 0.00000 0.00000 0.00000 1.93064 A36 1.89681 0.00000 0.00000 0.00000 0.00000 1.89681 A37 1.89567 -0.00000 0.00000 -0.00000 -0.00000 1.89567 A38 1.88984 -0.00000 0.00000 0.00000 0.00000 1.88984 A39 1.98237 -0.00000 0.00000 -0.00000 -0.00000 1.98237 A40 2.14282 0.00000 0.00000 0.00000 0.00000 2.14282 A41 2.15772 -0.00000 0.00000 -0.00000 -0.00000 2.15772 A42 1.92753 0.00000 0.00000 -0.00000 -0.00000 1.92753 A43 2.10674 0.00000 0.00000 0.00000 0.00000 2.10675 A44 2.24865 -0.00000 0.00000 -0.00000 -0.00000 2.24865 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08828 -0.00000 0.00000 -0.00000 -0.00000 2.08828 A47 2.20485 0.00000 0.00000 0.00000 0.00000 2.20485 A48 2.11523 -0.00000 0.00000 -0.00000 -0.00000 2.11523 A49 2.09293 0.00000 0.00000 -0.00000 -0.00000 2.09293 A50 2.07503 -0.00000 0.00000 0.00000 0.00000 2.07503 A51 2.10856 -0.00000 0.00000 -0.00000 -0.00000 2.10856 A52 2.09844 0.00000 0.00000 -0.00000 -0.00000 2.09844 A53 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A54 2.09029 0.00000 0.00000 -0.00000 -0.00000 2.09029 A55 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A56 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A57 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A58 2.09562 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.12022 A78 2.08244 0.00000 0.00000 0.00000 0.00000 2.08244 A79 2.11981 0.00000 0.00000 0.00000 0.00000 2.11981 A80 2.08094 -0.00000 0.00000 -0.00000 -0.00000 2.08094 A81 2.08299 0.00000 0.00000 0.00000 0.00000 2.08299 A82 2.05295 -0.00000 0.00000 -0.00000 -0.00000 2.05295 A83 2.14724 -0.00000 0.00000 0.00000 0.00000 2.14724 A84 3.14101 -0.00000 0.00000 0.00000 0.00000 3.14101 A85 3.14243 -0.00000 0.00000 -0.00000 -0.00000 3.14243 D1 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D2 3.11764 0.00000 0.00000 0.00001 0.00001 3.11764 D3 0.00680 -0.00000 0.00000 -0.00000 -0.00000 0.00680 D4 -3.11241 -0.00000 0.00000 0.00000 0.00000 -3.11240 D5 1.26821 -0.00000 0.00000 -0.00000 -0.00000 1.26821 D6 -0.83759 0.00000 0.00000 -0.00000 -0.00000 -0.83759 D7 -2.93621 -0.00000 0.00000 -0.00000 -0.00000 -2.93621 D8 0.00279 -0.00000 0.00000 -0.00000 -0.00000 0.00279 D9 3.11014 -0.00000 0.00000 -0.00000 -0.00000 3.11014 D10 -0.00386 0.00000 0.00000 0.00000 0.00000 -0.00386 D11 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0.00106 D121 3.13842 -0.00000 0.00000 -0.00000 -0.00000 3.13842 D122 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D123 -0.00389 0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14058 0.00000 0.00000 0.00000 0.00000 3.14058 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=-1.374708D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963926 7.975240 6.692538 2 9 0 -2.001262 10.812188 2.800645 3 9 0 2.380801 9.369824 -0.041604 4 8 0 1.081698 8.427954 4.472778 5 7 0 1.113053 11.199954 5.092891 6 7 0 2.115477 10.928003 5.952817 7 7 0 2.702468 12.609315 4.559580 8 7 0 -0.488441 7.381180 6.490044 9 7 0 3.763514 4.213853 11.973990 10 6 0 3.041945 11.797885 5.593169 11 6 0 1.480405 12.199231 4.271092 12 6 0 -0.110831 10.433494 5.113690 13 6 0 -0.055744 9.193706 4.181044 14 6 0 -1.351867 8.340587 4.376919 15 6 0 -1.362341 7.116069 3.454837 16 6 0 -1.474212 7.892835 5.806627 17 6 0 -2.183557 7.277745 8.049045 18 6 0 -0.863938 7.032997 7.768803 19 6 0 2.979734 4.694522 11.262891 20 6 0 0.123598 6.439553 8.679948 21 6 0 -0.114756 6.363687 10.059699 22 6 0 0.815709 5.790196 10.909674 23 6 0 2.015249 5.284737 10.389201 24 6 0 2.268856 5.362389 9.013677 25 6 0 1.328745 5.935223 8.172195 26 6 0 0.065418 9.648016 2.731834 27 6 0 1.181933 9.294133 1.974007 28 6 0 1.294474 9.726230 0.661791 29 6 0 0.328224 10.510807 0.052519 30 6 0 -0.790359 10.871021 0.796340 31 6 0 -0.900854 10.438654 2.107410 32 1 0 3.995471 11.851814 6.101298 33 1 0 0.834159 12.593251 3.499042 34 1 0 0.907120 7.988417 5.327387 35 1 0 -2.211774 8.973373 4.140048 36 1 0 -2.733598 7.070154 8.955702 37 1 0 -1.028444 6.771524 10.479528 38 1 0 0.624310 5.738338 11.976030 39 1 0 3.197522 4.971546 8.611790 40 1 0 1.519874 5.989425 7.106319 41 1 0 1.956960 8.682337 2.418514 42 1 0 0.450743 10.829935 -0.976320 43 1 0 -1.578962 11.482782 0.372262 44 1 0 -0.940228 11.085487 4.834448 45 1 0 -0.254945 10.108833 6.145724 46 1 0 -0.479311 6.499200 3.636942 47 1 0 -2.254890 6.511459 3.634821 48 1 0 -1.362579 7.423906 2.406342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911397 0.000000 3 F 8.709743 5.418604 0.000000 4 O 4.636739 4.240901 4.791078 0.000000 5 N 5.438695 3.886349 5.596391 2.840688 0.000000 6 N 5.921683 5.186245 6.199307 3.083742 1.348438 7 N 7.624446 5.333722 5.636370 4.485333 2.190196 8 N 2.553808 5.260429 7.406057 2.762324 4.370338 9 N 9.343458 12.685461 13.148020 9.012157 10.157759 10 C 7.203589 5.848394 6.171163 4.056387 2.080486 11 C 6.592236 4.025929 5.235991 3.797654 1.344937 12 C 4.083616 3.011198 5.823803 2.419728 1.444226 13 C 4.031101 2.882711 4.878374 1.401877 2.494510 14 C 2.845049 3.002527 5.874988 2.437019 3.842451 15 C 3.712944 3.807557 5.596036 2.954754 5.048655 16 C 1.735187 4.223308 7.158521 2.932266 4.259155 17 C 1.713355 6.330183 9.522014 4.977404 5.915252 18 C 2.540889 6.344950 8.774483 4.073719 5.332217 19 C 8.184029 11.569173 12.247807 7.977888 9.158278 20 C 3.980067 7.628969 9.473485 4.750997 6.042137 21 C 4.696024 8.720202 10.830558 6.075063 7.040325 22 C 6.069950 9.945455 11.627285 6.961476 7.949143 23 C 6.759905 10.211330 11.208179 6.764274 7.990911 24 C 6.292590 9.302472 9.903039 5.605961 7.126403 25 C 4.977759 7.982938 8.964921 4.467710 6.102953 26 C 5.259494 2.373014 3.623582 2.356324 3.013410 27 C 6.418112 3.622230 2.346423 2.646539 3.655726 28 C 7.587479 4.076257 1.342347 4.031676 4.673266 29 C 7.833084 3.615181 2.350270 4.944157 5.147449 30 C 6.919183 2.342432 3.607214 4.794723 4.710788 31 C 5.598935 1.353145 4.065700 3.683530 3.680828 32 H 7.988153 6.923578 6.819287 4.781733 3.122521 33 H 6.778634 3.420461 5.031775 4.284757 2.135278 34 H 4.104729 4.776693 5.736383 0.976743 3.226666 35 H 2.842042 2.284635 6.223756 3.354870 4.113399 36 H 2.448294 7.240432 10.601748 6.041251 6.839100 37 H 4.419991 8.731471 11.360825 6.578564 7.294715 38 H 6.767160 10.808574 12.676612 7.983861 8.800326 39 H 7.118226 9.742169 9.741310 5.792658 7.451223 40 H 4.921294 7.361812 7.953684 3.615793 5.600805 41 H 6.556095 4.511077 2.589298 2.247397 3.768669 42 H 8.866827 4.503122 2.594367 5.988346 6.116444 43 H 7.359813 2.554423 4.507282 5.764140 5.441624 44 H 4.149878 2.310159 6.143990 3.358791 2.072646 45 H 3.491389 3.838474 6.765820 2.722264 2.042162 46 H 4.205790 4.649473 5.472881 2.618293 5.172282 47 H 3.463383 4.388217 6.570843 3.938012 5.954074 48 H 4.608661 3.470425 4.877697 3.354513 5.254031 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432714 6.421993 0.000000 9 N 9.167898 11.250914 7.627892 0.000000 10 C 1.320751 1.357191 5.724970 9.937458 0.000000 11 C 2.201712 1.320921 5.658067 11.327554 2.085035 12 C 2.430046 3.599429 3.369504 10.037838 3.468639 13 C 3.295629 4.406519 2.967147 10.005782 4.286201 14 C 4.604417 5.890080 2.476140 10.045524 5.721692 15 C 5.732885 6.922347 3.169617 10.357278 6.774186 16 C 4.703136 6.422225 1.304069 8.888478 5.974165 17 C 6.016664 8.029648 2.305341 7.756306 7.332725 18 C 5.229321 7.356201 1.377481 6.858898 6.534023 19 C 8.234082 10.375702 6.482780 1.162331 9.088860 20 C 5.617028 7.854550 2.461083 5.390124 6.837885 21 C 6.532488 8.786121 3.730598 4.829831 7.710068 22 C 7.256507 9.507047 4.874952 3.508159 8.325484 23 C 7.178998 9.386490 5.085957 2.591288 8.153351 24 C 6.353617 8.517331 4.248167 3.509500 7.328925 25 C 5.520185 7.712432 2.867506 4.831651 6.630025 26 C 4.026890 4.366232 4.423737 11.341230 4.654985 27 C 4.401360 4.470755 5.181133 11.509712 4.777735 28 C 5.487555 5.048503 6.530435 12.823739 5.627068 29 C 6.179146 5.509480 7.204391 13.913099 6.302353 30 C 5.919154 5.420654 6.684940 13.783886 6.209283 31 C 4.911708 4.869172 5.359638 12.563991 5.435410 32 H 2.099964 2.150013 6.343749 9.637466 1.081812 33 H 3.230455 2.148390 6.153133 12.272741 3.145201 34 H 3.239207 5.016523 1.915228 8.159880 4.374947 35 H 5.082501 6.127468 3.320759 10.942017 6.139298 36 H 6.885771 8.919586 3.349169 7.712391 8.186267 37 H 6.903019 9.112919 4.071764 5.633644 8.106101 38 H 8.089209 10.321473 5.833796 3.489793 9.127102 39 H 6.612136 8.660311 4.888196 3.492683 7.465599 40 H 5.106355 7.190782 2.519942 5.646308 6.192296 41 H 4.190399 4.534435 4.924465 10.702247 4.578456 42 H 7.126984 6.235596 8.277837 14.915010 7.128074 43 H 6.715597 6.093714 7.445779 14.696239 6.979250 44 H 3.257743 3.958136 4.082524 10.968938 4.115929 45 H 2.515384 4.185040 2.759196 9.212354 3.745357 46 H 5.631208 6.950431 2.986330 9.629680 6.655984 47 H 6.631672 7.912928 3.468294 10.537643 7.735495 48 H 6.078903 6.931775 4.176430 11.319062 6.977634 11 12 13 14 15 11 C 0.000000 12 C 2.521871 0.000000 13 C 3.376543 1.552397 0.000000 14 C 4.787703 2.542295 1.564006 0.000000 15 C 5.880988 3.914509 2.559521 1.532902 0.000000 16 C 5.443590 2.965454 2.519293 1.503169 2.479274 17 C 7.205454 4.782389 4.812475 3.912269 4.669826 18 C 6.664826 4.379518 4.265426 3.667798 4.343456 19 C 10.365997 8.961030 8.922407 8.914773 9.256523 20 C 7.379215 5.359544 5.278035 4.930211 5.474255 21 C 8.372938 6.405181 6.524651 6.142684 6.763634 22 C 9.251396 7.484125 7.590637 7.340284 7.878860 23 C 9.248111 7.672088 7.623009 7.538119 7.927629 24 C 8.358001 6.825607 6.590683 6.593848 6.867437 25 C 7.381017 5.626835 5.335149 5.232168 5.557860 26 C 3.298515 2.514215 1.523577 2.534635 2.995327 27 C 3.715546 3.581479 2.532380 3.619859 3.661988 28 C 4.379196 4.721706 3.806811 4.767106 4.655396 29 C 4.687714 5.080768 4.350507 5.121816 5.094902 30 C 4.358258 4.392346 3.848281 4.420287 4.636209 31 C 3.667635 3.108357 2.562043 3.123455 3.614983 32 H 3.129842 4.455190 5.212030 6.625423 7.624774 33 H 1.081178 2.857384 3.579659 4.861536 5.901364 34 H 4.378969 2.657121 1.921961 2.475972 3.068858 35 H 4.904643 2.737497 2.167647 1.093602 2.154212 36 H 8.124704 5.740385 5.871774 4.948579 5.669388 37 H 8.619687 6.560812 6.817918 6.309390 7.041057 38 H 10.091685 8.347253 8.553587 8.271848 8.857519 39 H 8.604044 7.281125 6.931225 7.069761 7.210097 40 H 6.826548 5.136099 4.615975 4.607004 4.786419 41 H 4.003461 3.821817 2.723782 3.860114 3.813780 42 H 5.520010 6.128683 5.434352 6.172797 6.059309 43 H 5.007384 5.073219 4.697539 5.095315 5.349521 44 H 2.723465 1.091316 2.188169 2.813051 4.223480 45 H 3.300826 1.091453 2.176489 2.731045 4.174187 46 H 6.060775 4.218439 2.781334 2.167862 1.092443 47 H 6.834327 4.708121 3.511275 2.170683 1.092973 48 H 5.862046 4.237243 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735481 6.607680 5.696572 0.000000 20 C 3.594579 2.534476 1.468873 4.227794 0.000000 21 C 4.719643 3.026247 2.501490 3.716134 1.402242 22 C 5.975443 4.403589 3.772379 2.451177 2.423296 23 C 6.322856 5.203690 4.267625 1.428957 2.798838 24 C 5.540658 4.941972 3.762319 2.451603 2.423591 25 C 4.157491 3.762154 2.485095 3.717190 1.401621 26 C 3.860761 6.240898 5.750920 10.286364 6.758526 27 C 4.869058 7.231765 6.548129 10.520071 7.364669 28 C 6.123422 8.524276 7.900751 11.855020 8.744371 29 C 6.573608 8.983661 8.547366 12.904733 9.541987 30 C 5.868580 8.213060 7.959340 12.724442 9.089802 31 C 4.527046 6.851255 6.606908 11.483765 7.761479 32 H 6.758534 7.930713 7.043822 8.882600 7.136764 33 H 5.722538 7.619956 7.213239 11.281434 8.075560 34 H 2.430956 4.179086 3.163856 7.097583 3.775254 35 H 2.118737 4.261009 4.330079 9.797715 5.699552 36 H 3.489918 1.080586 2.214890 6.603705 2.938923 37 H 4.826184 2.738211 2.728271 4.581821 2.162382 38 H 6.863467 5.067061 4.646696 2.673227 3.406842 39 H 6.182877 5.881432 4.632026 2.674418 3.407154 40 H 3.778455 4.032853 2.685236 4.591847 2.151397 41 H 4.886263 7.128789 6.269241 9.755600 6.899046 42 H 7.638088 10.050612 9.624048 13.922550 10.612539 43 H 6.513909 8.773873 8.661446 13.618663 9.866635 44 H 3.379837 5.135991 5.003892 9.876003 6.124075 45 H 2.551910 3.918830 3.530725 8.121779 4.475399 46 H 2.763979 4.793458 4.183916 8.566035 5.079268 47 H 2.689684 4.480810 4.392785 9.428150 5.578143 48 H 3.434282 5.703986 5.399763 10.234436 6.521948 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426822 1.400862 0.000000 25 C 2.414528 2.788912 2.410298 1.385654 0.000000 26 C 8.032240 9.073190 9.026368 7.917278 6.706591 27 C 8.697548 9.605095 9.358695 8.136152 7.051339 28 C 10.080342 10.988206 10.717690 9.473464 8.413030 29 C 10.841517 11.849035 11.704908 10.515447 9.373695 30 C 10.323871 11.431263 11.449935 10.355117 9.124470 31 C 8.970073 10.101218 10.181090 9.138493 7.876143 32 H 7.917224 8.365081 8.089122 7.319548 6.812202 33 H 9.096710 10.059790 10.113538 9.206244 8.149375 34 H 5.106736 6.000205 5.844639 4.726424 3.533597 35 H 6.800751 8.070074 8.397957 7.541055 6.166348 36 H 2.928522 4.248986 5.272019 5.286244 4.290057 37 H 1.085087 2.132822 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158353 3.409019 3.873519 39 H 3.873716 3.409324 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394010 2.142933 1.084233 41 H 8.249597 9.042496 8.664810 7.390230 6.406726 42 H 11.918929 12.915457 12.742527 11.532547 10.412706 43 H 11.054205 12.213805 12.315567 11.266719 10.003456 44 H 7.090843 8.248139 8.557970 7.779334 6.543243 45 H 5.418945 6.518599 6.814160 6.092902 4.902416 46 H 6.434522 7.421078 7.300052 6.144431 4.914841 47 H 6.773557 7.929205 8.084590 7.121568 5.810530 48 H 7.826557 8.928640 8.928147 7.816268 6.534866 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395957 2.380279 2.723385 2.395500 1.384939 32 H 5.626307 5.611796 6.434417 7.199634 7.211706 33 H 3.139105 3.651145 4.059765 4.058457 3.593012 34 H 3.193686 3.609097 4.993778 5.875526 5.632160 35 H 2.761126 4.038796 4.995882 5.052049 4.099009 36 H 7.294957 8.307920 9.595262 10.023947 9.208581 37 H 8.336516 9.142933 10.512573 11.159987 10.517923 38 H 10.052517 10.629915 12.015174 12.846566 12.382697 39 H 8.139615 8.173587 9.456801 10.591384 10.572997 40 H 5.885308 6.113586 7.452949 8.462802 8.305600 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411440 3.870182 3.380227 2.164331 1.084430 44 H 2.738363 3.986808 4.924686 4.980570 4.046575 45 H 3.459716 4.486823 5.711445 6.134234 5.429873 46 H 3.321294 3.651950 4.734084 5.439963 5.222891 47 H 4.004648 4.723699 5.636634 5.958200 5.404406 48 H 2.663041 3.187351 3.924803 4.234177 3.847355 31 32 33 34 35 31 C 0.000000 32 H 6.474732 0.000000 33 H 3.096643 4.161173 0.000000 34 H 4.431781 5.006265 4.955065 0.000000 35 H 2.827929 7.117711 4.774109 3.479571 0.000000 36 H 7.848875 8.734544 8.544509 5.221370 5.204331 37 H 9.140924 8.379616 9.278415 5.636647 6.814500 38 H 11.036701 9.124242 10.903816 7.024762 8.939319 39 H 9.433606 7.367318 9.477134 5.013457 8.079083 40 H 7.116506 6.442534 7.556002 2.745184 5.623870 41 H 3.368759 5.269156 4.209926 3.169421 4.519594 42 H 3.389588 7.981354 4.825470 6.929591 6.059129 43 H 2.135596 8.002021 4.102810 6.553201 4.570973 44 H 2.802977 5.152989 2.684234 3.639716 2.561258 45 H 4.102922 4.594126 3.789909 2.552692 3.023439 46 H 4.246936 7.399135 6.235518 2.645290 3.062039 47 H 4.425975 8.583118 6.822672 3.878723 2.513590 48 H 3.064516 7.871961 5.722043 3.742020 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306248 0.000000 38 H 4.708680 2.457353 0.000000 39 H 6.300843 4.958543 4.304358 0.000000 40 H 4.762376 4.299319 4.957738 2.473262 0.000000 41 H 8.205808 8.805895 10.089063 7.325682 5.423867 42 H 11.086976 12.243168 13.918257 11.567082 9.481700 43 H 9.720077 11.164938 13.133943 11.536932 9.226444 44 H 6.026924 7.105279 9.057703 8.292742 6.097816 45 H 4.824237 5.524290 7.339399 6.662786 4.587183 46 H 5.804912 6.869985 8.446140 6.371965 4.036482 47 H 5.371506 6.958579 8.857950 7.541243 5.154868 48 H 6.700668 8.106392 9.918054 8.081842 5.697022 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953017 2.522813 0.000000 44 H 4.472758 5.980396 4.525143 0.000000 45 H 4.562840 7.193157 6.080594 1.772827 0.000000 46 H 3.490855 6.395503 6.058337 4.762404 4.401565 47 H 4.892013 6.872576 5.984581 4.908072 4.821360 48 H 3.550090 5.131430 4.545192 4.413757 4.734835 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305669 0.0724291 0.0656209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9869435691 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 582. Iteration 1 A*A^-1 deviation from orthogonality is 3.38D-15 for 3009 2537. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 201. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 2856 2396. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 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 -0.000000051 0.000000059 -0.000000173 2 9 0.000000241 0.000000686 0.000000400 3 9 0.000000133 0.000000840 0.000000153 4 8 0.000000032 0.000000174 -0.000000057 5 7 0.000000332 -0.000000028 0.000000581 6 7 0.000000082 -0.000000148 0.000000360 7 7 0.000000529 -0.000000003 0.000000786 8 7 -0.000000158 -0.000000100 -0.000000216 9 7 -0.000000462 -0.000001485 -0.000000817 10 6 0.000000269 -0.000000274 0.000000685 11 6 0.000000213 -0.000000003 0.000000715 12 6 0.000000133 0.000000136 0.000000363 13 6 -0.000000012 0.000000309 0.000000022 14 6 -0.000000001 0.000000330 -0.000000084 15 6 -0.000000075 0.000000540 -0.000000273 16 6 -0.000000003 0.000000072 0.000000004 17 6 -0.000000145 -0.000000296 -0.000000175 18 6 -0.000000058 -0.000000271 -0.000000475 19 6 -0.000000274 -0.000001356 -0.000000582 20 6 -0.000000188 -0.000000609 -0.000000404 21 6 -0.000000223 -0.000000818 -0.000000370 22 6 -0.000000335 -0.000001055 -0.000000512 23 6 -0.000000309 -0.000001063 -0.000000643 24 6 -0.000000272 -0.000000813 -0.000000552 25 6 -0.000000299 -0.000000555 -0.000000504 26 6 0.000000113 0.000000510 0.000000217 27 6 0.000000050 0.000000592 0.000000181 28 6 0.000000136 0.000000792 0.000000282 29 6 0.000000232 0.000001009 0.000000342 30 6 0.000000210 0.000000979 0.000000438 31 6 0.000000206 0.000000698 0.000000412 32 1 0.000000291 -0.000000420 0.000000643 33 1 0.000000353 0.000000333 0.000000714 34 1 -0.000000056 -0.000000093 -0.000000002 35 1 0.000000039 0.000000454 0.000000066 36 1 -0.000000187 -0.000000386 -0.000000287 37 1 -0.000000206 -0.000000841 -0.000000341 38 1 -0.000000297 -0.000001256 -0.000000513 39 1 -0.000000322 -0.000000813 -0.000000647 40 1 -0.000000220 -0.000000388 -0.000000456 41 1 0.000000037 0.000000425 0.000000024 42 1 0.000000240 0.000001192 0.000000420 43 1 0.000000293 0.000001116 0.000000523 44 1 0.000000223 0.000000238 0.000000485 45 1 0.000000179 -0.000000100 0.000000253 46 1 -0.000000176 0.000000411 -0.000000386 47 1 -0.000000168 0.000000558 -0.000000391 48 1 -0.000000071 0.000000722 -0.000000206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001485 RMS 0.000000480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000159 RMS 0.000000041 Search for a local minimum. Step number 74 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 74 DE= -2.18D-11 DEPred=-1.37D-11 R= 1.59D+00 Trust test= 1.59D+00 RLast= 8.47D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 0 0 0 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00201 0.00316 0.00331 0.00413 0.00708 Eigenvalues --- 0.00875 0.00952 0.01291 0.01433 0.01648 Eigenvalues --- 0.01805 0.01911 0.02038 0.02073 0.02078 Eigenvalues --- 0.02139 0.02149 0.02168 0.02185 0.02193 Eigenvalues --- 0.02202 0.02211 0.02219 0.02236 0.02241 Eigenvalues --- 0.02257 0.02262 0.02275 0.02293 0.02398 Eigenvalues --- 0.02443 0.02499 0.03196 0.04539 0.04768 Eigenvalues --- 0.04883 0.05019 0.05424 0.05540 0.05596 Eigenvalues --- 0.05744 0.05896 0.06387 0.06726 0.07336 Eigenvalues --- 0.07398 0.08513 0.08623 0.09798 0.12687 Eigenvalues --- 0.14967 0.15369 0.15751 0.15890 0.15955 Eigenvalues --- 0.15980 0.16001 0.16001 0.16009 0.16011 Eigenvalues --- 0.16025 0.16056 0.16139 0.16889 0.18069 Eigenvalues --- 0.19066 0.19431 0.20707 0.21640 0.22100 Eigenvalues --- 0.22196 0.22875 0.23088 0.23472 0.23824 Eigenvalues --- 0.24253 0.24519 0.24789 0.24912 0.25005 Eigenvalues --- 0.25086 0.25349 0.25737 0.26180 0.26683 Eigenvalues --- 0.27479 0.28371 0.29527 0.29890 0.30692 Eigenvalues --- 0.32468 0.33474 0.34459 0.34502 0.34554 Eigenvalues --- 0.34693 0.34699 0.34816 0.34933 0.35344 Eigenvalues --- 0.35418 0.35452 0.35475 0.35495 0.35525 Eigenvalues --- 0.35667 0.35894 0.35984 0.36486 0.36846 Eigenvalues --- 0.39671 0.40739 0.41351 0.42001 0.42448 Eigenvalues --- 0.42960 0.43899 0.45502 0.45782 0.46751 Eigenvalues --- 0.46898 0.46978 0.47340 0.47689 0.47793 Eigenvalues --- 0.48092 0.48586 0.49337 0.51157 0.51870 Eigenvalues --- 0.52709 0.54016 0.54337 0.56594 0.59540 Eigenvalues --- 0.62545 0.68076 1.26491 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-3.57112435D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00952811D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002608 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 -0.00000 0.00000 -0.00000 -0.00000 3.27903 R2 3.23777 0.00000 0.00000 0.00000 0.00000 3.23777 R3 2.55707 -0.00000 0.00000 -0.00000 -0.00000 2.55707 R4 2.53667 0.00000 0.00000 0.00000 0.00000 2.53667 R5 2.64916 0.00000 0.00000 0.00000 0.00000 2.64916 R6 1.84578 0.00000 0.00000 -0.00000 -0.00000 1.84578 R7 2.54818 -0.00000 0.00000 -0.00000 -0.00000 2.54818 R8 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R9 2.72919 0.00000 0.00000 0.00000 0.00000 2.72919 R10 2.49586 -0.00000 0.00000 0.00000 0.00000 2.49586 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49618 0.00000 0.00000 0.00000 0.00000 2.49618 R13 2.46433 -0.00000 0.00000 0.00000 0.00000 2.46433 R14 2.60306 -0.00000 0.00000 -0.00000 -0.00000 2.60306 R15 2.19649 -0.00000 0.00000 0.00000 0.00000 2.19649 R16 2.04433 0.00000 0.00000 0.00000 0.00000 2.04433 R17 2.04313 0.00000 0.00000 -0.00000 -0.00000 2.04313 R18 2.93360 -0.00000 0.00000 0.00000 0.00000 2.93360 R19 2.06229 0.00000 0.00000 -0.00000 -0.00000 2.06229 R20 2.06255 -0.00000 0.00000 -0.00000 -0.00000 2.06255 R21 2.95554 -0.00000 0.00000 -0.00000 -0.00000 2.95554 R22 2.87914 -0.00000 0.00000 -0.00000 -0.00000 2.87914 R23 2.89676 -0.00000 0.00000 0.00000 0.00000 2.89676 R24 2.84058 -0.00000 0.00000 0.00000 0.00000 2.84058 R25 2.06661 0.00000 0.00000 0.00000 0.00000 2.06661 R26 2.06442 -0.00000 0.00000 -0.00000 -0.00000 2.06442 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06500 -0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59094 0.00000 0.00000 0.00000 0.00000 2.59095 R30 2.04201 0.00000 0.00000 -0.00000 -0.00000 2.04201 R31 2.77577 0.00000 0.00000 0.00000 0.00000 2.77577 R32 2.70034 0.00000 0.00000 0.00000 0.00000 2.70034 R33 2.64985 0.00000 0.00000 0.00000 0.00000 2.64985 R34 2.64868 -0.00000 0.00000 -0.00000 -0.00000 2.64868 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05052 0.00000 0.00000 -0.00000 -0.00000 2.05052 R37 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R38 2.04967 0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64725 0.00000 0.00000 -0.00000 -0.00000 2.64725 R40 2.61851 0.00000 0.00000 0.00000 0.00000 2.61851 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 2.63625 -0.00000 0.00000 -0.00000 -0.00000 2.63625 R44 2.63798 -0.00000 0.00000 -0.00000 -0.00000 2.63798 R45 2.61936 -0.00000 0.00000 -0.00000 -0.00000 2.61936 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61876 0.00000 0.00000 0.00000 0.00000 2.61876 R48 2.62818 0.00000 0.00000 0.00000 0.00000 2.62818 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61715 0.00000 0.00000 0.00000 0.00000 2.61715 R51 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56465 -0.00000 0.00000 -0.00000 -0.00000 1.56465 A2 1.85758 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 0.000154 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.481358D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963929 7.975235 6.692538 2 9 0 -2.001262 10.812196 2.800646 3 9 0 2.380787 9.369808 -0.041612 4 8 0 1.081694 8.427957 4.472777 5 7 0 1.113063 11.199951 5.092889 6 7 0 2.115472 10.928005 5.952834 7 7 0 2.702499 12.609287 4.559577 8 7 0 -0.488441 7.381190 6.490048 9 7 0 3.763521 4.213866 11.973991 10 6 0 3.041952 11.797872 5.593185 11 6 0 1.480435 12.199210 4.271078 12 6 0 -0.110829 10.433501 5.113687 13 6 0 -0.055748 9.193711 4.181044 14 6 0 -1.351872 8.340595 4.376922 15 6 0 -1.362352 7.116077 3.454840 16 6 0 -1.474214 7.892842 5.806631 17 6 0 -2.183560 7.277737 8.049043 18 6 0 -0.863939 7.032998 7.768804 19 6 0 2.979740 4.694533 11.262892 20 6 0 0.123598 6.439556 8.679948 21 6 0 -0.114774 6.363648 10.059694 22 6 0 0.815692 5.790160 10.909669 23 6 0 2.015253 5.284744 10.389202 24 6 0 2.268879 5.362437 9.013683 25 6 0 1.328765 5.935267 8.172202 26 6 0 0.065413 9.648017 2.731832 27 6 0 1.181925 9.294127 1.974003 28 6 0 1.294464 9.726220 0.661786 29 6 0 0.328216 10.510800 0.052514 30 6 0 -0.790364 10.871020 0.796337 31 6 0 -0.900857 10.438657 2.107409 32 1 0 3.995472 11.851801 6.101327 33 1 0 0.834204 12.593222 3.499012 34 1 0 0.907116 7.988422 5.327387 35 1 0 -2.211778 8.973383 4.140055 36 1 0 -2.733603 7.070141 8.955698 37 1 0 -1.028479 6.771450 10.479521 38 1 0 0.624278 5.738269 11.976020 39 1 0 3.197560 4.971628 8.611800 40 1 0 1.519909 5.989500 7.106329 41 1 0 1.956951 8.682329 2.418509 42 1 0 0.450732 10.829925 -0.976326 43 1 0 -1.578966 11.482783 0.372260 44 1 0 -0.940221 11.085500 4.834442 45 1 0 -0.254946 10.108842 6.145721 46 1 0 -0.479323 6.499205 3.636942 47 1 0 -2.254902 6.511471 3.634827 48 1 0 -1.362592 7.423915 2.406345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911405 0.000000 3 F 8.709742 5.418604 0.000000 4 O 4.636741 4.240900 4.791078 0.000000 5 N 5.438707 3.886354 5.596396 2.840681 0.000000 6 N 5.921683 5.186251 6.199335 3.083748 1.348438 7 N 7.624459 5.333735 5.636369 4.485316 2.190196 8 N 2.553808 5.260430 7.406055 2.762323 4.370332 9 N 9.343459 12.685462 13.148019 9.012157 10.157749 10 C 7.203593 5.848405 6.171188 4.056384 2.080486 11 C 6.592253 4.025940 5.235976 3.797633 1.344936 12 C 4.083629 3.011196 5.823804 2.419727 1.444226 13 C 4.031105 2.882710 4.878374 1.401878 2.494510 14 C 2.845047 3.002527 5.874986 2.437019 3.842451 15 C 3.712935 3.807555 5.596031 2.954757 5.048654 16 C 1.735187 4.223311 7.158519 2.932265 4.259154 17 C 1.713355 6.330190 9.522013 4.977406 5.915262 18 C 2.540889 6.344953 8.774481 4.073720 5.332218 19 C 8.184030 11.569174 12.247806 7.977888 9.158268 20 C 3.980067 7.628972 9.473483 4.750997 6.042135 21 C 4.696024 8.720217 10.830568 6.075076 7.040352 22 C 6.069949 9.945468 11.627293 6.961487 7.949163 23 C 6.759906 10.211332 11.208177 6.764274 7.990904 24 C 6.292592 9.302462 9.903025 5.605948 7.126367 25 C 4.977761 7.982927 8.964907 4.467694 6.102916 26 C 5.259497 2.373014 3.623582 2.356324 3.013413 27 C 6.418112 3.622230 2.346423 2.646539 3.655730 28 C 7.587478 4.076257 1.342347 4.031676 4.673271 29 C 7.833085 3.615181 2.350270 4.944157 5.147456 30 C 6.919186 2.342432 3.607214 4.794723 4.710795 31 C 5.598939 1.353145 4.065700 3.683530 3.680833 32 H 7.988152 6.923589 6.819325 4.781734 3.122521 33 H 6.778660 3.420472 5.031732 4.284728 2.135278 34 H 4.104729 4.776692 5.736382 0.976743 3.226658 35 H 2.842042 2.284637 6.223756 3.354870 4.113400 36 H 2.448293 7.240439 10.601747 6.041253 6.839112 37 H 4.419989 8.731498 11.360844 6.578587 7.294766 38 H 6.767159 10.808593 12.676627 7.983878 8.800362 39 H 7.118228 9.742151 9.741285 5.792634 7.451166 40 H 4.921298 7.361790 7.953657 3.615758 5.600738 41 H 6.556093 4.511077 2.589297 2.247398 3.768671 42 H 8.866828 4.503122 2.594368 5.988346 6.116451 43 H 7.359818 2.554423 4.507282 5.764140 5.441631 44 H 4.149899 2.310158 6.143988 3.358791 2.072647 45 H 3.491401 3.838470 6.765822 2.722264 2.042161 46 H 4.205781 4.649471 5.472874 2.618297 5.172281 47 H 3.463369 4.388215 6.570838 3.938015 5.954073 48 H 4.608653 3.470421 4.877692 3.354516 5.254030 6 7 8 9 10 6 N 0.000000 7 N 2.261078 0.000000 8 N 4.432703 6.421979 0.000000 9 N 9.167882 11.250884 7.627893 0.000000 10 C 1.320751 1.357191 5.724956 9.937429 0.000000 11 C 2.201712 1.320922 5.658057 11.327535 2.085035 12 C 2.430045 3.599430 3.369505 10.037839 3.468639 13 C 3.295635 4.406515 2.967146 10.005783 4.286204 14 C 4.604418 5.890078 2.476141 10.045526 5.721691 15 C 5.732890 6.922341 3.169620 10.357284 6.774188 16 C 4.703130 6.422221 1.304069 8.888479 5.974159 17 C 6.016662 8.029656 2.305341 7.756307 7.332724 18 C 5.229313 7.356196 1.377481 6.858899 6.534014 19 C 8.234066 10.375675 6.482781 1.162331 9.088833 20 C 5.617018 7.854539 2.461083 5.390125 6.837869 21 C 6.532507 8.786144 3.730602 4.829831 7.710086 22 C 7.256521 9.507061 4.874955 3.508159 8.325494 23 C 7.178983 9.386467 5.085958 2.591288 8.153326 24 C 6.353572 8.517272 4.248165 3.509500 7.328866 25 C 5.520139 7.712376 2.867503 4.831652 6.629968 26 C 4.026905 4.366233 4.423737 11.341230 4.654998 27 C 4.401383 4.470752 5.181131 11.509711 4.777752 28 C 5.487580 5.048506 6.530433 12.823739 5.627091 29 C 6.179169 5.509491 7.204390 13.913099 6.302377 30 C 5.919171 5.420667 6.684939 13.783886 6.209303 31 C 4.911721 4.869182 5.359638 12.563992 5.435425 32 H 2.099964 2.150013 6.343733 9.637429 1.081812 33 H 3.230454 2.148390 6.153126 12.272724 3.145201 34 H 3.239206 5.016505 1.915226 8.159881 4.374938 35 H 5.082500 6.127472 3.320759 10.942018 6.139300 36 H 6.885770 8.919598 3.349169 7.712394 8.186268 37 H 6.903062 9.112973 4.071771 5.633643 8.106146 38 H 8.089239 10.321508 5.833800 3.489793 9.127131 39 H 6.612068 8.660222 4.888192 3.492684 7.465512 40 H 5.106279 7.190692 2.519935 5.646308 6.192206 41 H 4.190423 4.534426 4.924462 10.702247 4.578472 42 H 7.127008 6.235608 8.277836 14.915010 7.128101 43 H 6.715612 6.093732 7.445780 14.696240 6.979270 44 H 3.257739 3.958142 4.082530 10.968942 4.115929 45 H 2.515375 4.185040 2.759197 9.212358 3.745351 46 H 5.631216 6.950421 2.986334 9.629687 6.655985 47 H 6.631675 7.912923 3.468298 10.537650 7.735495 48 H 6.078911 6.931772 4.176433 11.319068 6.977640 11 12 13 14 15 11 C 0.000000 12 C 2.521872 0.000000 13 C 3.376534 1.552397 0.000000 14 C 4.787700 2.542295 1.564005 0.000000 15 C 5.880979 3.914509 2.559521 1.532902 0.000000 16 C 5.443590 2.965457 2.519293 1.503169 2.479273 17 C 7.205468 4.782403 4.812480 3.912269 4.669820 18 C 6.664827 4.379525 4.265428 3.667799 4.343455 19 C 10.365980 8.961032 8.922408 8.914775 9.256528 20 C 7.379211 5.359550 5.278038 4.930213 5.474256 21 C 8.372965 6.405209 6.524666 6.142689 6.763630 22 C 9.251415 7.484148 7.590650 7.340288 7.878858 23 C 9.248097 7.672091 7.623011 7.538121 7.927633 24 C 8.357955 6.825590 6.590672 6.593847 6.867447 25 C 7.380972 5.626816 5.335136 5.232166 5.557870 26 C 3.298507 2.514215 1.523577 2.534634 2.995325 27 C 3.715531 3.581480 2.532380 3.619858 3.661984 28 C 4.379184 4.721707 3.806811 4.767104 4.655391 29 C 4.687710 5.080768 4.350507 5.121815 5.094898 30 C 4.358261 4.392345 3.848281 4.420286 4.636206 31 C 3.667637 3.108356 2.562042 3.123455 3.614981 32 H 3.129842 4.455190 5.212035 6.625423 7.624779 33 H 1.081178 2.857386 3.579644 4.861531 5.901349 34 H 4.378951 2.657121 1.921961 2.475972 3.068860 35 H 4.904647 2.737497 2.167646 1.093602 2.154212 36 H 8.124723 5.740399 5.871779 4.948578 5.669381 37 H 8.619743 6.560859 6.817945 6.309398 7.041049 38 H 10.091723 8.347287 8.553606 8.271854 8.857515 39 H 8.603971 7.281092 6.931205 7.069757 7.210111 40 H 6.826471 5.136057 4.615946 4.606999 4.786437 41 H 4.003440 3.821819 2.723783 3.860112 3.813777 42 H 5.520008 6.128683 5.434352 6.172796 6.059305 43 H 5.007393 5.073218 4.697539 5.095315 5.349517 44 H 2.723473 1.091316 2.188170 2.813056 4.223484 45 H 3.300829 1.091452 2.176489 2.731043 4.174186 46 H 6.060762 4.218441 2.781335 2.167862 1.092443 47 H 6.834321 4.708121 3.511275 2.170683 1.092973 48 H 5.862037 4.237242 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735482 6.607681 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719646 3.026244 2.501491 3.716134 1.402242 22 C 5.975445 4.403587 3.772379 2.451177 2.423296 23 C 6.322857 5.203691 4.267626 1.428957 2.798839 24 C 5.540657 4.941975 3.762320 2.451604 2.423591 25 C 4.157489 3.762157 2.485095 3.717191 1.401621 26 C 3.860761 6.240901 5.750922 10.286364 6.758527 27 C 4.869056 7.231766 6.548128 10.520070 7.364668 28 C 6.123420 8.524276 7.900750 11.855019 8.744370 29 C 6.573607 8.983663 8.547366 12.904732 9.541987 30 C 5.868580 8.213064 7.959341 12.724443 9.089803 31 C 4.527047 6.851260 6.606911 11.483765 7.761481 32 H 6.758525 7.930706 7.043808 8.882565 7.136743 33 H 5.722540 7.619978 7.213245 11.281420 8.075560 34 H 2.430955 4.179087 3.163856 7.097583 3.775255 35 H 2.118737 4.261009 4.330079 9.797716 5.699552 36 H 3.489918 1.080586 2.214891 6.603708 2.938924 37 H 4.826189 2.738204 2.728272 4.581820 2.162382 38 H 6.863470 5.067057 4.646696 2.673227 3.406842 39 H 6.182875 5.881436 4.632027 2.674419 3.407154 40 H 3.778452 4.032859 2.685236 4.591847 2.151397 41 H 4.886261 7.128788 6.269239 9.755599 6.899046 42 H 7.638087 10.050613 9.624049 13.922549 10.612539 43 H 6.513910 8.773878 8.661449 13.618663 9.866638 44 H 3.379847 5.136011 5.003905 9.876007 6.124086 45 H 2.551911 3.918844 3.530734 8.121784 4.475407 46 H 2.763978 4.793451 4.183915 8.566042 5.079270 47 H 2.689683 4.480799 4.392782 9.428156 5.578144 48 H 3.434282 5.703981 5.399762 10.234442 6.521949 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426821 1.400862 0.000000 25 C 2.414528 2.788911 2.410298 1.385655 0.000000 26 C 8.032254 9.073202 9.026369 7.917266 6.706578 27 C 8.697559 9.605105 9.358695 8.136139 7.051324 28 C 10.080353 10.988216 10.717689 9.473451 8.413016 29 C 10.841530 11.849046 11.704908 10.515435 9.373683 30 C 10.323885 11.431274 11.449935 10.355106 9.124458 31 C 8.970087 10.101230 10.181091 9.138482 7.876132 32 H 7.917236 8.365086 8.089090 7.319481 6.812138 33 H 9.096741 10.059813 10.113527 9.206201 8.149334 34 H 5.106748 6.000215 5.844639 4.726412 3.533582 35 H 6.800755 8.070078 8.397958 7.541052 6.166345 36 H 2.928516 4.248983 5.272022 5.286251 4.290064 37 H 1.085087 2.132821 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158354 3.409018 3.873519 39 H 3.873716 3.409324 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394009 2.142933 1.084233 41 H 8.249608 9.042505 8.664809 7.390216 6.406711 42 H 11.918942 12.915468 12.742527 11.532535 10.412693 43 H 11.054219 12.213817 12.315568 11.266709 10.003445 44 H 7.090875 8.248166 8.557976 7.779321 6.543228 45 H 5.418977 6.518626 6.814166 6.092886 4.902396 46 H 6.434517 7.421075 7.300057 6.144444 4.914854 47 H 6.773546 7.929197 8.084595 7.121585 5.810547 48 H 7.826555 8.928639 8.928152 7.816277 6.534874 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395956 2.380279 2.723385 2.395500 1.384939 32 H 5.626324 5.611822 6.434450 7.199666 7.211731 33 H 3.139082 3.651108 4.059728 4.058430 3.593000 34 H 3.193685 3.609096 4.993778 5.875526 5.632160 35 H 2.761127 4.038797 4.995883 5.052050 4.099011 36 H 7.294960 8.307921 9.595262 10.023949 9.208584 37 H 8.336541 9.142955 10.512594 11.160010 10.517947 38 H 10.052536 10.629932 12.015190 12.846583 12.382716 39 H 8.139593 8.173563 9.456778 10.591362 10.572976 40 H 5.885281 6.113556 7.452922 8.462777 8.305577 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411440 3.870182 3.380227 2.164331 1.084429 44 H 2.738362 3.986807 4.924684 4.980567 4.046573 45 H 3.459715 4.486824 5.711446 6.134234 5.429871 46 H 3.321292 3.651945 4.734079 5.439958 5.222887 47 H 4.004646 4.723695 5.636629 5.958196 5.404403 48 H 2.663038 3.187347 3.924799 4.234172 3.847351 31 32 33 34 35 31 C 0.000000 32 H 6.474751 0.000000 33 H 3.096635 4.161173 0.000000 34 H 4.431781 5.006258 4.955043 0.000000 35 H 2.827930 7.117712 4.774115 3.479570 0.000000 36 H 7.848880 8.734539 8.544535 5.221371 5.204330 37 H 9.140949 8.379656 9.278476 5.636668 6.814509 38 H 11.036719 9.124267 10.903857 7.024778 8.939325 39 H 9.433585 7.367220 9.477064 5.013437 8.079077 40 H 7.116482 6.442439 7.555929 2.745148 5.623863 41 H 3.368759 5.269181 4.209885 3.169421 4.519594 42 H 3.389588 7.981390 4.825445 6.929591 6.059130 43 H 2.135596 8.002045 4.102809 6.553201 4.570975 44 H 2.802975 5.152988 2.684247 3.639717 2.561263 45 H 4.102919 4.594119 3.789915 2.552692 3.023434 46 H 4.246934 7.399140 6.235497 2.645295 3.062039 47 H 4.425973 8.583119 6.822662 3.878725 2.513589 48 H 3.064512 7.871971 5.722025 3.742022 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306231 0.000000 38 H 4.708673 2.457352 0.000000 39 H 6.300851 4.958543 4.304358 0.000000 40 H 4.762386 4.299319 4.957738 2.473261 0.000000 41 H 8.205808 8.805916 10.089079 7.325658 5.423835 42 H 11.086977 12.243190 13.918274 11.567060 9.481676 43 H 9.720082 11.164963 13.133962 11.536912 9.226422 44 H 6.026946 7.105331 9.057741 8.292714 6.097781 45 H 4.824253 5.524342 7.339436 6.662755 4.587140 46 H 5.804904 6.869976 8.446134 6.371983 4.036505 47 H 5.371493 6.958559 8.857936 7.541268 5.154899 48 H 6.700660 8.106387 9.918051 8.081854 5.697035 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953017 2.522812 0.000000 44 H 4.472758 5.980393 4.525140 0.000000 45 H 4.562843 7.193157 6.080591 1.772827 0.000000 46 H 3.490851 6.395497 6.058334 4.762408 4.401567 47 H 4.892010 6.872571 5.984578 4.908076 4.821359 48 H 3.550087 5.131424 4.545187 4.413758 4.734833 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305668 0.0724291 0.0656209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9870181425 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2810. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 1363 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2810. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2450 1406. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 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 -0.000000069 0.000000033 -0.000000032 2 9 0.000000208 0.000000695 0.000000390 3 9 0.000000089 0.000000867 0.000000177 4 8 0.000000005 0.000000120 -0.000000182 5 7 0.000000138 0.000000016 0.000000421 6 7 0.000000283 -0.000000218 0.000000666 7 7 0.000000153 -0.000000007 0.000000688 8 7 -0.000000144 -0.000000087 -0.000000270 9 7 -0.000000442 -0.000001493 -0.000000798 10 6 0.000000284 -0.000000420 0.000000563 11 6 0.000000385 0.000000209 0.000000742 12 6 0.000000324 0.000000040 0.000000283 13 6 0.000000188 0.000000373 0.000000204 14 6 0.000000026 0.000000227 -0.000000031 15 6 -0.000000142 0.000000513 -0.000000242 16 6 -0.000000106 0.000000066 -0.000000195 17 6 -0.000000092 -0.000000190 -0.000000374 18 6 -0.000000170 -0.000000437 -0.000000044 19 6 -0.000000330 -0.000001337 -0.000000670 20 6 -0.000000217 -0.000000532 -0.000000432 21 6 -0.000000222 -0.000000811 -0.000000502 22 6 -0.000000208 -0.000001057 -0.000000541 23 6 -0.000000375 -0.000001037 -0.000000533 24 6 -0.000000399 -0.000000793 -0.000000653 25 6 -0.000000208 -0.000000614 -0.000000424 26 6 0.000000170 0.000000524 0.000000169 27 6 0.000000136 0.000000539 0.000000145 28 6 0.000000114 0.000000820 0.000000183 29 6 0.000000252 0.000001012 0.000000368 30 6 0.000000236 0.000000950 0.000000474 31 6 0.000000099 0.000000790 0.000000242 32 1 0.000000292 -0.000000426 0.000000657 33 1 0.000000394 0.000000327 0.000000810 34 1 -0.000000078 -0.000000066 0.000000050 35 1 0.000000067 0.000000505 0.000000061 36 1 -0.000000131 -0.000000414 -0.000000273 37 1 -0.000000190 -0.000000801 -0.000000325 38 1 -0.000000285 -0.000001235 -0.000000509 39 1 -0.000000320 -0.000000846 -0.000000621 40 1 -0.000000232 -0.000000427 -0.000000465 41 1 0.000000016 0.000000443 0.000000067 42 1 0.000000257 0.000001181 0.000000441 43 1 0.000000287 0.000001110 0.000000540 44 1 0.000000229 0.000000221 0.000000455 45 1 0.000000090 -0.000000031 0.000000337 46 1 -0.000000142 0.000000432 -0.000000385 47 1 -0.000000155 0.000000551 -0.000000406 48 1 -0.000000065 0.000000714 -0.000000229 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001493 RMS 0.000000481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000190 RMS 0.000000039 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= 4.27D-11 DEPred=-1.48D-11 R=-2.89D+00 Trust test=-2.89D+00 RLast= 8.57D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 0 0 0 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00205 0.00301 0.00323 0.00406 0.00716 Eigenvalues --- 0.00874 0.00956 0.01299 0.01426 0.01648 Eigenvalues --- 0.01805 0.01911 0.02038 0.02073 0.02078 Eigenvalues --- 0.02139 0.02150 0.02170 0.02185 0.02193 Eigenvalues --- 0.02202 0.02211 0.02219 0.02236 0.02241 Eigenvalues --- 0.02257 0.02262 0.02275 0.02294 0.02401 Eigenvalues --- 0.02442 0.02499 0.03201 0.04543 0.04768 Eigenvalues --- 0.04897 0.05014 0.05433 0.05545 0.05599 Eigenvalues --- 0.05747 0.05906 0.06411 0.06723 0.07333 Eigenvalues --- 0.07416 0.08512 0.08636 0.09803 0.12681 Eigenvalues --- 0.14956 0.15370 0.15810 0.15889 0.15957 Eigenvalues --- 0.15980 0.16001 0.16001 0.16009 0.16012 Eigenvalues --- 0.16026 0.16057 0.16140 0.16885 0.18144 Eigenvalues --- 0.19065 0.19446 0.20709 0.21696 0.22112 Eigenvalues --- 0.22231 0.22894 0.23084 0.23472 0.23820 Eigenvalues --- 0.24248 0.24529 0.24791 0.24916 0.25006 Eigenvalues --- 0.25086 0.25346 0.25736 0.26189 0.26675 Eigenvalues --- 0.27467 0.28370 0.29527 0.29884 0.30684 Eigenvalues --- 0.32485 0.33475 0.34459 0.34503 0.34554 Eigenvalues --- 0.34693 0.34704 0.34812 0.34934 0.35345 Eigenvalues --- 0.35419 0.35451 0.35475 0.35495 0.35526 Eigenvalues --- 0.35667 0.35894 0.35985 0.36487 0.36900 Eigenvalues --- 0.39673 0.40785 0.41358 0.42025 0.42450 Eigenvalues --- 0.42952 0.43930 0.45503 0.45806 0.46737 Eigenvalues --- 0.46895 0.46975 0.47418 0.47682 0.47840 Eigenvalues --- 0.48092 0.48592 0.49303 0.51245 0.51856 Eigenvalues --- 0.52694 0.54015 0.54351 0.56600 0.59548 Eigenvalues --- 0.62537 0.68117 1.26529 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-2.25984554D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.05055850D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001765 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 0.00000 0.00000 0.00000 0.00000 3.27903 R2 3.23777 -0.00000 0.00000 -0.00000 -0.00000 3.23777 R3 2.55707 -0.00000 0.00000 0.00000 0.00000 2.55707 R4 2.53667 -0.00000 0.00000 -0.00000 -0.00000 2.53667 R5 2.64916 -0.00000 0.00000 -0.00000 -0.00000 2.64916 R6 1.84578 0.00000 0.00000 0.00000 0.00000 1.84578 R7 2.54818 0.00000 0.00000 0.00000 0.00000 2.54818 R8 2.54156 -0.00000 0.00000 0.00000 0.00000 2.54156 R9 2.72919 -0.00000 0.00000 -0.00000 -0.00000 2.72919 R10 2.49586 -0.00000 0.00000 -0.00000 -0.00000 2.49586 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49618 -0.00000 0.00000 -0.00000 -0.00000 2.49618 R13 2.46433 -0.00000 0.00000 -0.00000 -0.00000 2.46433 R14 2.60306 0.00000 0.00000 0.00000 0.00000 2.60306 R15 2.19649 -0.00000 0.00000 -0.00000 -0.00000 2.19649 R16 2.04433 0.00000 0.00000 0.00000 0.00000 2.04433 R17 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R18 2.93360 0.00000 0.00000 -0.00000 -0.00000 2.93360 R19 2.06229 -0.00000 0.00000 0.00000 0.00000 2.06229 R20 2.06255 0.00000 0.00000 0.00000 0.00000 2.06255 R21 2.95554 0.00000 0.00000 0.00000 0.00000 2.95554 R22 2.87914 0.00000 0.00000 0.00000 0.00000 2.87914 R23 2.89676 -0.00000 0.00000 -0.00000 -0.00000 2.89676 R24 2.84058 0.00000 0.00000 -0.00000 -0.00000 2.84058 R25 2.06661 0.00000 0.00000 -0.00000 -0.00000 2.06661 R26 2.06442 0.00000 0.00000 -0.00000 -0.00000 2.06442 R27 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59095 -0.00000 0.00000 -0.00000 -0.00000 2.59094 R30 2.04201 0.00000 0.00000 0.00000 0.00000 2.04201 R31 2.77577 -0.00000 0.00000 -0.00000 -0.00000 2.77577 R32 2.70034 0.00000 0.00000 0.00000 0.00000 2.70034 R33 2.64985 -0.00000 0.00000 -0.00000 -0.00000 2.64985 R34 2.64868 -0.00000 0.00000 0.00000 0.00000 2.64868 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05052 0.00000 0.00000 0.00000 0.00000 2.05052 R37 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64725 0.00000 0.00000 0.00000 0.00000 2.64725 R40 2.61851 -0.00000 0.00000 -0.00000 -0.00000 2.61851 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 2.63625 0.00000 0.00000 0.00000 0.00000 2.63625 R44 2.63798 0.00000 0.00000 0.00000 0.00000 2.63798 R45 2.61936 0.00000 0.00000 0.00000 0.00000 2.61936 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61876 -0.00000 0.00000 -0.00000 -0.00000 2.61876 R48 2.62818 0.00000 0.00000 0.00000 0.00000 2.62818 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61715 -0.00000 0.00000 -0.00000 -0.00000 2.61715 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56465 0.00000 0.00000 -0.00000 -0.00000 1.56465 A2 1.85758 -0.00000 0.00000 -0.00000 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0.01441 D103 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D104 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D105 -0.01260 -0.00000 0.00000 0.00000 0.00000 -0.01260 D106 3.12607 -0.00000 0.00000 -0.00000 -0.00000 3.12606 D107 -3.13848 -0.00000 0.00000 0.00000 0.00000 -3.13848 D108 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D109 3.14106 -0.00000 0.00000 -0.00000 -0.00000 3.14106 D110 -0.00037 -0.00000 0.00000 0.00000 0.00000 -0.00037 D111 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D112 -3.14090 0.00000 0.00000 0.00000 0.00000 -3.14090 D113 -3.14117 -0.00000 0.00000 0.00000 0.00000 -3.14117 D114 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D115 0.00026 -0.00000 0.00000 -0.00000 -0.00000 0.00026 D116 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D117 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D118 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D120 0.00106 0.00000 0.00000 -0.00000 -0.00000 0.00106 D121 3.13842 0.00000 0.00000 -0.00000 -0.00000 3.13842 D122 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D123 -0.00389 0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14058 0.00000 0.00000 0.00000 0.00000 3.14058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000103 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-6.955504D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963927 7.975239 6.692538 2 9 0 -2.001262 10.812191 2.800645 3 9 0 2.380796 9.369819 -0.041606 4 8 0 1.081697 8.427955 4.472778 5 7 0 1.113056 11.199953 5.092890 6 7 0 2.115476 10.928004 5.952822 7 7 0 2.702478 12.609306 4.559578 8 7 0 -0.488441 7.381183 6.490046 9 7 0 3.763516 4.213857 11.973990 10 6 0 3.041947 11.797881 5.593173 11 6 0 1.480414 12.199224 4.271088 12 6 0 -0.110830 10.433496 5.113689 13 6 0 -0.055745 9.193708 4.181044 14 6 0 -1.351869 8.340589 4.376920 15 6 0 -1.362344 7.116072 3.454838 16 6 0 -1.474213 7.892837 5.806628 17 6 0 -2.183558 7.277743 8.049044 18 6 0 -0.863939 7.032997 7.768803 19 6 0 2.979736 4.694526 11.262891 20 6 0 0.123598 6.439554 8.679948 21 6 0 -0.114762 6.363674 10.059697 22 6 0 0.815703 5.790184 10.909672 23 6 0 2.015250 5.284739 10.389201 24 6 0 2.268864 5.362405 9.013678 25 6 0 1.328752 5.935237 8.172197 26 6 0 0.065416 9.648016 2.731834 27 6 0 1.181931 9.294131 1.974006 28 6 0 1.294471 9.726227 0.661790 29 6 0 0.328222 10.510805 0.052517 30 6 0 -0.790360 10.871021 0.796339 31 6 0 -0.900855 10.438655 2.107410 32 1 0 3.995472 11.851810 6.101306 33 1 0 0.834172 12.593242 3.499033 34 1 0 0.907118 7.988418 5.327388 35 1 0 -2.211775 8.973377 4.140050 36 1 0 -2.733600 7.070150 8.955701 37 1 0 -1.028455 6.771500 10.479526 38 1 0 0.624299 5.738315 11.976026 39 1 0 3.197534 4.971573 8.611793 40 1 0 1.519886 5.989450 7.106322 41 1 0 1.956957 8.682334 2.418513 42 1 0 0.450740 10.829932 -0.976322 43 1 0 -1.578963 11.482781 0.372262 44 1 0 -0.940226 11.085491 4.834446 45 1 0 -0.254945 10.108836 6.145724 46 1 0 -0.479314 6.499202 3.636942 47 1 0 -2.254893 6.511462 3.634823 48 1 0 -1.362583 7.423909 2.406343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911400 0.000000 3 F 8.709743 5.418604 0.000000 4 O 4.636740 4.240901 4.791079 0.000000 5 N 5.438699 3.886351 5.596393 2.840687 0.000000 6 N 5.921683 5.186247 6.199316 3.083744 1.348438 7 N 7.624450 5.333726 5.636369 4.485328 2.190196 8 N 2.553808 5.260429 7.406057 2.762324 4.370337 9 N 9.343458 12.685461 13.148019 9.012156 10.157756 10 C 7.203591 5.848397 6.171170 4.056386 2.080486 11 C 6.592241 4.025932 5.235987 3.797648 1.344936 12 C 4.083620 3.011198 5.823803 2.419728 1.444226 13 C 4.031103 2.882711 4.878374 1.401877 2.494510 14 C 2.845048 3.002527 5.874988 2.437019 3.842451 15 C 3.712942 3.807556 5.596035 2.954754 5.048655 16 C 1.735187 4.223309 7.158521 2.932266 4.259155 17 C 1.713355 6.330185 9.522014 4.977405 5.915255 18 C 2.540889 6.344951 8.774483 4.073719 5.332217 19 C 8.184030 11.569173 12.247806 7.977887 9.158275 20 C 3.980067 7.628969 9.473484 4.750996 6.042136 21 C 4.696024 8.720207 10.830561 6.075067 7.040334 22 C 6.069950 9.945459 11.627287 6.961479 7.949149 23 C 6.759905 10.211331 11.208178 6.764273 7.990909 24 C 6.292590 9.302468 9.903034 5.605956 7.126391 25 C 4.977759 7.982934 8.964916 4.467704 6.102941 26 C 5.259495 2.373014 3.623582 2.356324 3.013411 27 C 6.418112 3.622230 2.346423 2.646540 3.655728 28 C 7.587479 4.076257 1.342347 4.031676 4.673268 29 C 7.833085 3.615181 2.350270 4.944157 5.147451 30 C 6.919184 2.342432 3.607214 4.794723 4.710790 31 C 5.598936 1.353145 4.065700 3.683530 3.680830 32 H 7.988153 6.923582 6.819298 4.781733 3.122521 33 H 6.778642 3.420464 5.031762 4.284748 2.135278 34 H 4.104729 4.776693 5.736383 0.976743 3.226663 35 H 2.842042 2.284635 6.223756 3.354870 4.113399 36 H 2.448293 7.240435 10.601748 6.041251 6.839104 37 H 4.419990 8.731480 11.360831 6.578572 7.294732 38 H 6.767159 10.808580 12.676617 7.983866 8.800338 39 H 7.118227 9.742163 9.741301 5.792649 7.451204 40 H 4.921296 7.361804 7.953675 3.615781 5.600783 41 H 6.556095 4.511077 2.589298 2.247397 3.768670 42 H 8.866828 4.503122 2.594367 5.988346 6.116447 43 H 7.359815 2.554423 4.507282 5.764140 5.441626 44 H 4.149884 2.310159 6.143990 3.358791 2.072646 45 H 3.491393 3.838474 6.765821 2.722264 2.042162 46 H 4.205788 4.649472 5.472878 2.618294 5.172281 47 H 3.463379 4.388217 6.570841 3.938013 5.954074 48 H 4.608659 3.470423 4.877696 3.354514 5.254031 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432711 6.421989 0.000000 9 N 9.167893 11.250905 7.627892 0.000000 10 C 1.320751 1.357191 5.724966 9.937449 0.000000 11 C 2.201712 1.320921 5.658064 11.327548 2.085035 12 C 2.430045 3.599429 3.369504 10.037838 3.468639 13 C 3.295631 4.406517 2.967147 10.005782 4.286201 14 C 4.604418 5.890079 2.476140 10.045524 5.721692 15 C 5.732886 6.922345 3.169618 10.357279 6.774186 16 C 4.703135 6.422224 1.304069 8.888478 5.974164 17 C 6.016664 8.029650 2.305341 7.756306 7.332725 18 C 5.229319 7.356200 1.377481 6.858898 6.534021 19 C 8.234077 10.375694 6.482780 1.162331 9.088852 20 C 5.617025 7.854547 2.461083 5.390125 6.837880 21 C 6.532495 8.786129 3.730599 4.829831 7.710075 22 C 7.256512 9.507052 4.874953 3.508159 8.325488 23 C 7.178993 9.386483 5.085958 2.591288 8.153344 24 C 6.353603 8.517312 4.248166 3.509500 7.328906 25 C 5.520170 7.712414 2.867505 4.831651 6.630007 26 C 4.026895 4.366232 4.423737 11.341229 4.654988 27 C 4.401367 4.470753 5.181132 11.509711 4.777739 28 C 5.487563 5.048503 6.530434 12.823739 5.627074 29 C 6.179153 5.509483 7.204391 13.913098 6.302360 30 C 5.919160 5.420657 6.684939 13.783885 6.209289 31 C 4.911712 4.869175 5.359638 12.563991 5.435414 32 H 2.099964 2.150013 6.343745 9.637455 1.081812 33 H 3.230455 2.148390 6.153131 12.272736 3.145201 34 H 3.239207 5.016518 1.915227 8.159880 4.374945 35 H 5.082500 6.127468 3.320759 10.942017 6.139299 36 H 6.885772 8.919590 3.349169 7.712392 8.186268 37 H 6.903034 9.112937 4.071766 5.633644 8.106117 38 H 8.089219 10.321485 5.833797 3.489793 9.127113 39 H 6.612114 8.660282 4.888195 3.492683 7.465571 40 H 5.106330 7.190753 2.519939 5.646308 6.192266 41 H 4.190406 4.534432 4.924464 10.702246 4.578460 42 H 7.126992 6.235599 8.277836 14.915010 7.128081 43 H 6.715602 6.093719 7.445779 14.696239 6.979256 44 H 3.257742 3.958138 4.082526 10.968939 4.115929 45 H 2.515381 4.185040 2.759197 9.212355 3.745355 46 H 5.631210 6.950427 2.986331 9.629682 6.655983 47 H 6.631673 7.912926 3.468294 10.537644 7.735494 48 H 6.078906 6.931774 4.176431 11.319063 6.977636 11 12 13 14 15 11 C 0.000000 12 C 2.521871 0.000000 13 C 3.376540 1.552397 0.000000 14 C 4.787702 2.542295 1.564006 0.000000 15 C 5.880985 3.914509 2.559521 1.532902 0.000000 16 C 5.443590 2.965455 2.519293 1.503169 2.479273 17 C 7.205458 4.782394 4.812477 3.912269 4.669824 18 C 6.664826 4.379520 4.265426 3.667799 4.343455 19 C 10.365992 8.961030 8.922407 8.914773 9.256524 20 C 7.379214 5.359545 5.278035 4.930212 5.474255 21 C 8.372946 6.405190 6.524656 6.142685 6.763632 22 C 9.251402 7.484132 7.590641 7.340285 7.878859 23 C 9.248106 7.672089 7.623010 7.538119 7.927630 24 C 8.357986 6.825601 6.590678 6.593847 6.867439 25 C 7.381002 5.626828 5.335144 5.232167 5.557863 26 C 3.298512 2.514215 1.523577 2.534635 2.995327 27 C 3.715541 3.581480 2.532380 3.619859 3.661986 28 C 4.379192 4.721706 3.806811 4.767106 4.655394 29 C 4.687712 5.080768 4.350507 5.121816 5.094901 30 C 4.358259 4.392346 3.848281 4.420287 4.636208 31 C 3.667636 3.108357 2.562043 3.123455 3.614982 32 H 3.129842 4.455190 5.212031 6.625423 7.624775 33 H 1.081178 2.857385 3.579654 4.861534 5.901359 34 H 4.378964 2.657121 1.921961 2.475972 3.068858 35 H 4.904643 2.737497 2.167647 1.093602 2.154212 36 H 8.124710 5.740389 5.871775 4.948579 5.669386 37 H 8.619706 6.560827 6.817927 6.309393 7.041054 38 H 10.091698 8.347264 8.553593 8.271850 8.857517 39 H 8.604020 7.281113 6.931218 7.069759 7.210101 40 H 6.826523 5.136085 4.615965 4.607002 4.786425 41 H 4.003454 3.821817 2.723782 3.860114 3.813779 42 H 5.520009 6.128683 5.434352 6.172797 6.059308 43 H 5.007387 5.073219 4.697539 5.095315 5.349519 44 H 2.723467 1.091316 2.188169 2.813053 4.223481 45 H 3.300827 1.091453 2.176489 2.731044 4.174187 46 H 6.060770 4.218440 2.781334 2.167862 1.092443 47 H 6.834325 4.708121 3.511275 2.170684 1.092973 48 H 5.862043 4.237242 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735481 6.607680 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719644 3.026246 2.501490 3.716134 1.402242 22 C 5.975443 4.403588 3.772379 2.451177 2.423296 23 C 6.322856 5.203690 4.267625 1.428957 2.798838 24 C 5.540657 4.941973 3.762319 2.451604 2.423591 25 C 4.157490 3.762155 2.485095 3.717190 1.401621 26 C 3.860761 6.240899 5.750921 10.286364 6.758526 27 C 4.869057 7.231766 6.548129 10.520070 7.364668 28 C 6.123421 8.524276 7.900751 11.855019 8.744370 29 C 6.573608 8.983662 8.547366 12.904732 9.541987 30 C 5.868580 8.213062 7.959340 12.724442 9.089802 31 C 4.527046 6.851257 6.606909 11.483765 7.761480 32 H 6.758532 7.930712 7.043818 8.882590 7.136758 33 H 5.722538 7.619963 7.213241 11.281430 8.075560 34 H 2.430956 4.179086 3.163856 7.097582 3.775254 35 H 2.118737 4.261010 4.330079 9.797715 5.699552 36 H 3.489918 1.080586 2.214890 6.603706 2.938923 37 H 4.826186 2.738208 2.728271 4.581821 2.162382 38 H 6.863468 5.067059 4.646696 2.673227 3.406842 39 H 6.182876 5.881434 4.632026 2.674418 3.407154 40 H 3.778454 4.032855 2.685236 4.591847 2.151397 41 H 4.886262 7.128789 6.269240 9.755599 6.899046 42 H 7.638088 10.050612 9.624049 13.922549 10.612539 43 H 6.513909 8.773875 8.661447 13.618663 9.866636 44 H 3.379840 5.135997 5.003896 9.876004 6.124078 45 H 2.551911 3.918834 3.530728 8.121781 4.475401 46 H 2.763979 4.793456 4.183916 8.566037 5.079268 47 H 2.689684 4.480807 4.392784 9.428151 5.578143 48 H 3.434282 5.703985 5.399763 10.234438 6.521948 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426822 1.400862 0.000000 25 C 2.414528 2.788912 2.410298 1.385654 0.000000 26 C 8.032245 9.073194 9.026368 7.917274 6.706586 27 C 8.697551 9.605098 9.358695 8.136147 7.051333 28 C 10.080345 10.988209 10.717690 9.473459 8.413025 29 C 10.841521 11.849039 11.704908 10.515442 9.373691 30 C 10.323876 11.431266 11.449935 10.355113 9.124466 31 C 8.970077 10.101222 10.181090 9.138489 7.876139 32 H 7.917229 8.365084 8.089113 7.319527 6.812181 33 H 9.096719 10.059797 10.113535 9.206230 8.149362 34 H 5.106739 6.000208 5.844638 4.726419 3.533591 35 H 6.800752 8.070076 8.397957 7.541054 6.166346 36 H 2.928520 4.248985 5.272020 5.286246 4.290059 37 H 1.085087 2.132821 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158353 3.409018 3.873519 39 H 3.873716 3.409324 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394009 2.142933 1.084233 41 H 8.249600 9.042498 8.664809 7.390225 6.406720 42 H 11.918933 12.915460 12.742526 11.532543 10.412701 43 H 11.054210 12.213808 12.315567 11.266715 10.003452 44 H 7.090853 8.248148 8.557971 7.779329 6.543237 45 H 5.418955 6.518608 6.814162 6.092896 4.902409 46 H 6.434520 7.421077 7.300053 6.144435 4.914845 47 H 6.773552 7.929202 8.084591 7.121573 5.810535 48 H 7.826556 8.928639 8.928148 7.816271 6.534868 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395957 2.380279 2.723385 2.395500 1.384939 32 H 5.626312 5.611803 6.434426 7.199643 7.211713 33 H 3.139098 3.651134 4.059754 4.058449 3.593008 34 H 3.193686 3.609097 4.993778 5.875527 5.632160 35 H 2.761126 4.038796 4.995882 5.052049 4.099009 36 H 7.294958 8.307920 9.595262 10.023948 9.208582 37 H 8.336524 9.142940 10.512580 11.159995 10.517931 38 H 10.052523 10.629920 12.015179 12.846571 12.382703 39 H 8.139607 8.173579 9.456793 10.591376 10.572989 40 H 5.885299 6.113576 7.452940 8.462794 8.305592 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411440 3.870182 3.380227 2.164331 1.084430 44 H 2.738363 3.986808 4.924686 4.980569 4.046575 45 H 3.459716 4.486824 5.711446 6.134234 5.429872 46 H 3.321293 3.651948 4.734082 5.439961 5.222889 47 H 4.004647 4.723698 5.636632 5.958199 5.404405 48 H 2.663040 3.187350 3.924802 4.234176 3.847354 31 32 33 34 35 31 C 0.000000 32 H 6.474738 0.000000 33 H 3.096641 4.161173 0.000000 34 H 4.431781 5.006263 4.955058 0.000000 35 H 2.827929 7.117711 4.774110 3.479570 0.000000 36 H 7.848877 8.734543 8.544517 5.221370 5.204331 37 H 9.140932 8.379631 9.278434 5.636654 6.814503 38 H 11.036707 9.124252 10.903829 7.024767 8.939321 39 H 9.433598 7.367286 9.477111 5.013450 8.079081 40 H 7.116498 6.442504 7.555978 2.745172 5.623867 41 H 3.368759 5.269163 4.209913 3.169421 4.519594 42 H 3.389588 7.981364 4.825463 6.929591 6.059129 43 H 2.135596 8.002028 4.102809 6.553201 4.570973 44 H 2.802976 5.152989 2.684237 3.639716 2.561259 45 H 4.102921 4.594124 3.789911 2.552692 3.023438 46 H 4.246935 7.399136 6.235510 2.645291 3.062039 47 H 4.425975 8.583118 6.822669 3.878723 2.513590 48 H 3.064514 7.871963 5.722037 3.742021 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306242 0.000000 38 H 4.708677 2.457353 0.000000 39 H 6.300845 4.958543 4.304358 0.000000 40 H 4.762379 4.299319 4.957738 2.473261 0.000000 41 H 8.205808 8.805901 10.089068 7.325674 5.423856 42 H 11.086977 12.243175 13.918262 11.567074 9.481692 43 H 9.720079 11.164946 13.133949 11.536925 9.226436 44 H 6.026931 7.105296 9.057715 8.292732 6.097803 45 H 4.824242 5.524307 7.339411 6.662776 4.587168 46 H 5.804910 6.869982 8.446138 6.371970 4.036489 47 H 5.371502 6.958572 8.857945 7.541251 5.154877 48 H 6.700665 8.106390 9.918053 8.081846 5.697026 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953017 2.522813 0.000000 44 H 4.472758 5.980395 4.525143 0.000000 45 H 4.562841 7.193157 6.080593 1.772827 0.000000 46 H 3.490853 6.395500 6.058336 4.762405 4.401566 47 H 4.892012 6.872575 5.984580 4.908074 4.821360 48 H 3.550089 5.131428 4.545190 4.413757 4.734835 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305669 0.0724291 0.0656209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9869753156 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= 0.000014 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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3304. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2841 817. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2396. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3112 1481. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 A.U. after 4 cycles NFock= 4 Conv=0.28D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000000041 -0.000000137 2 9 0.000000215 0.000000696 0.000000413 3 9 0.000000126 0.000000841 0.000000167 4 8 0.000000022 0.000000137 -0.000000003 5 7 0.000000211 -0.000000066 0.000000572 6 7 0.000000170 -0.000000190 0.000000375 7 7 0.000000522 -0.000000071 0.000000867 8 7 -0.000000090 -0.000000110 -0.000000255 9 7 -0.000000442 -0.000001494 -0.000000796 10 6 0.000000279 -0.000000173 0.000000618 11 6 0.000000310 0.000000068 0.000000698 12 6 0.000000129 0.000000119 0.000000363 13 6 -0.000000003 0.000000268 0.000000064 14 6 -0.000000014 0.000000367 -0.000000069 15 6 -0.000000088 0.000000533 -0.000000276 16 6 -0.000000016 0.000000091 -0.000000075 17 6 -0.000000186 -0.000000281 -0.000000198 18 6 -0.000000149 -0.000000277 -0.000000388 19 6 -0.000000341 -0.000001323 -0.000000653 20 6 -0.000000189 -0.000000611 -0.000000359 21 6 -0.000000230 -0.000000820 -0.000000366 22 6 -0.000000315 -0.000001061 -0.000000504 23 6 -0.000000295 -0.000001071 -0.000000610 24 6 -0.000000250 -0.000000833 -0.000000537 25 6 -0.000000265 -0.000000568 -0.000000510 26 6 0.000000106 0.000000524 0.000000222 27 6 0.000000071 0.000000591 0.000000154 28 6 0.000000131 0.000000810 0.000000260 29 6 0.000000216 0.000001000 0.000000367 30 6 0.000000238 0.000000969 0.000000414 31 6 0.000000222 0.000000708 0.000000390 32 1 0.000000255 -0.000000435 0.000000632 33 1 0.000000327 0.000000336 0.000000706 34 1 -0.000000042 -0.000000044 -0.000000083 35 1 0.000000042 0.000000454 0.000000066 36 1 -0.000000157 -0.000000378 -0.000000310 37 1 -0.000000189 -0.000000834 -0.000000344 38 1 -0.000000292 -0.000001247 -0.000000516 39 1 -0.000000326 -0.000000821 -0.000000645 40 1 -0.000000225 -0.000000393 -0.000000468 41 1 0.000000046 0.000000420 0.000000033 42 1 0.000000242 0.000001190 0.000000427 43 1 0.000000293 0.000001114 0.000000532 44 1 0.000000218 0.000000238 0.000000470 45 1 0.000000154 -0.000000098 0.000000279 46 1 -0.000000166 0.000000403 -0.000000383 47 1 -0.000000162 0.000000564 -0.000000390 48 1 -0.000000072 0.000000718 -0.000000212 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001494 RMS 0.000000479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000134 RMS 0.000000027 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= -4.09D-12 DEPred=-6.96D-12 R= 5.88D-01 Trust test= 5.88D-01 RLast= 5.84D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 0 0 0 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00202 0.00315 0.00326 0.00409 0.00706 Eigenvalues --- 0.00872 0.00952 0.01296 0.01433 0.01649 Eigenvalues --- 0.01805 0.01911 0.02038 0.02072 0.02078 Eigenvalues --- 0.02139 0.02149 0.02169 0.02185 0.02193 Eigenvalues --- 0.02202 0.02211 0.02219 0.02236 0.02241 Eigenvalues --- 0.02257 0.02262 0.02276 0.02293 0.02397 Eigenvalues --- 0.02443 0.02499 0.03197 0.04541 0.04769 Eigenvalues --- 0.04881 0.05019 0.05424 0.05540 0.05596 Eigenvalues --- 0.05752 0.05896 0.06393 0.06725 0.07342 Eigenvalues --- 0.07404 0.08512 0.08635 0.09801 0.12688 Eigenvalues --- 0.14958 0.15369 0.15778 0.15889 0.15955 Eigenvalues --- 0.15981 0.16001 0.16001 0.16008 0.16012 Eigenvalues --- 0.16025 0.16057 0.16139 0.16891 0.18072 Eigenvalues --- 0.19072 0.19443 0.20727 0.21643 0.22101 Eigenvalues --- 0.22204 0.22878 0.23088 0.23474 0.23821 Eigenvalues --- 0.24251 0.24530 0.24791 0.24912 0.25006 Eigenvalues --- 0.25088 0.25352 0.25737 0.26186 0.26685 Eigenvalues --- 0.27485 0.28384 0.29528 0.29898 0.30690 Eigenvalues --- 0.32482 0.33473 0.34459 0.34502 0.34554 Eigenvalues --- 0.34692 0.34698 0.34811 0.34935 0.35345 Eigenvalues --- 0.35419 0.35450 0.35475 0.35495 0.35526 Eigenvalues --- 0.35667 0.35895 0.35984 0.36482 0.36854 Eigenvalues --- 0.39661 0.40765 0.41378 0.42039 0.42451 Eigenvalues --- 0.42957 0.43908 0.45501 0.45779 0.46742 Eigenvalues --- 0.46891 0.46970 0.47366 0.47689 0.47804 Eigenvalues --- 0.48092 0.48605 0.49306 0.51186 0.51858 Eigenvalues --- 0.52705 0.54018 0.54338 0.56599 0.59552 Eigenvalues --- 0.62551 0.68084 1.26520 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-1.53797162D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.02401766D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001749 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 -0.00000 0.00000 -0.00000 -0.00000 3.27903 R2 3.23777 -0.00000 0.00000 0.00000 0.00000 3.23777 R3 2.55707 0.00000 0.00000 -0.00000 -0.00000 2.55707 R4 2.53667 0.00000 0.00000 0.00000 0.00000 2.53667 R5 2.64916 0.00000 0.00000 0.00000 0.00000 2.64916 R6 1.84578 0.00000 0.00000 -0.00000 -0.00000 1.84578 R7 2.54818 -0.00000 0.00000 -0.00000 -0.00000 2.54818 R8 2.54156 0.00000 0.00000 -0.00000 -0.00000 2.54156 R9 2.72919 0.00000 0.00000 0.00000 0.00000 2.72919 R10 2.49586 0.00000 0.00000 0.00000 0.00000 2.49586 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49618 0.00000 0.00000 0.00000 0.00000 2.49618 R13 2.46433 -0.00000 0.00000 0.00000 0.00000 2.46433 R14 2.60306 -0.00000 0.00000 -0.00000 -0.00000 2.60306 R15 2.19649 -0.00000 0.00000 0.00000 0.00000 2.19649 R16 2.04433 -0.00000 0.00000 -0.00000 -0.00000 2.04433 R17 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R18 2.93360 -0.00000 0.00000 0.00000 0.00000 2.93360 R19 2.06229 0.00000 0.00000 -0.00000 -0.00000 2.06229 R20 2.06255 -0.00000 0.00000 -0.00000 -0.00000 2.06255 R21 2.95554 -0.00000 0.00000 -0.00000 -0.00000 2.95554 R22 2.87914 -0.00000 0.00000 -0.00000 -0.00000 2.87914 R23 2.89676 -0.00000 0.00000 0.00000 0.00000 2.89676 R24 2.84058 -0.00000 0.00000 0.00000 0.00000 2.84058 R25 2.06661 -0.00000 0.00000 0.00000 0.00000 2.06661 R26 2.06442 -0.00000 0.00000 0.00000 0.00000 2.06442 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06500 -0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59094 0.00000 0.00000 0.00000 0.00000 2.59095 R30 2.04201 -0.00000 0.00000 -0.00000 -0.00000 2.04201 R31 2.77577 0.00000 0.00000 0.00000 0.00000 2.77577 R32 2.70034 0.00000 0.00000 -0.00000 -0.00000 2.70034 R33 2.64985 0.00000 0.00000 0.00000 0.00000 2.64985 R34 2.64868 0.00000 0.00000 -0.00000 -0.00000 2.64868 R35 2.61651 0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05052 -0.00000 0.00000 -0.00000 -0.00000 2.05052 R37 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R38 2.04967 0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64725 0.00000 0.00000 -0.00000 -0.00000 2.64725 R40 2.61851 0.00000 0.00000 0.00000 0.00000 2.61851 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 2.63625 -0.00000 0.00000 0.00000 0.00000 2.63625 R44 2.63798 -0.00000 0.00000 -0.00000 -0.00000 2.63798 R45 2.61936 -0.00000 0.00000 -0.00000 -0.00000 2.61936 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61876 0.00000 0.00000 0.00000 0.00000 2.61876 R48 2.62818 -0.00000 0.00000 -0.00000 -0.00000 2.62818 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61715 0.00000 0.00000 0.00000 0.00000 2.61715 R51 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56465 0.00000 0.00000 0.00000 0.00000 1.56465 A2 1.85758 0.00000 0.00000 -0.00000 -0.00000 1.85758 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.11036 -0.00000 0.00000 -0.00000 -0.00000 2.11036 A5 2.25826 0.00000 0.00000 0.00000 0.00000 2.25826 A6 1.78747 0.00000 0.00000 0.00000 0.00000 1.78747 A7 1.78454 -0.00000 0.00000 0.00000 0.00000 1.78454 A8 1.96018 -0.00000 0.00000 0.00000 0.00000 1.96018 A9 2.01053 -0.00000 0.00000 -0.00000 -0.00000 2.01053 A10 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A11 2.15121 -0.00000 0.00000 0.00000 0.00000 2.15121 A12 1.92827 -0.00000 0.00000 -0.00000 -0.00000 1.92827 A13 2.14580 -0.00000 0.00000 -0.00000 -0.00000 2.14580 A14 2.20906 0.00000 0.00000 0.00000 0.00000 2.20906 A15 1.96613 -0.00000 0.00000 -0.00000 -0.00000 1.96613 A16 1.90001 0.00000 0.00000 0.00000 0.00000 1.90001 A17 1.85811 0.00000 0.00000 -0.00000 -0.00000 1.85811 A18 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A19 1.91261 0.00000 0.00000 -0.00000 -0.00000 1.91261 A20 1.89580 -0.00000 0.00000 0.00000 0.00000 1.89580 A21 1.91772 -0.00000 0.00000 -0.00000 -0.00000 1.91772 A22 1.92664 -0.00000 0.00000 0.00000 0.00000 1.92664 A23 1.87161 0.00000 0.00000 -0.00000 -0.00000 1.87161 A24 1.90814 0.00000 0.00000 0.00000 0.00000 1.90814 A25 1.91361 -0.00000 0.00000 0.00000 0.00000 1.91361 A26 1.92589 -0.00000 0.00000 0.00000 0.00000 1.92589 A27 1.94557 -0.00000 0.00000 0.00000 0.00000 1.94557 A28 1.92735 0.00000 0.00000 0.00000 0.00000 1.92735 A29 1.88481 0.00000 0.00000 0.00000 0.00000 1.88481 A30 1.91094 -0.00000 0.00000 -0.00000 -0.00000 1.91094 A31 1.90346 -0.00000 0.00000 -0.00000 -0.00000 1.90346 A32 1.89059 0.00000 0.00000 -0.00000 -0.00000 1.89059 A33 1.92333 0.00000 0.00000 0.00000 0.00000 1.92333 A34 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A35 1.93064 -0.00000 0.00000 0.00000 0.00000 1.93064 A36 1.89681 -0.00000 0.00000 -0.00000 -0.00000 1.89681 A37 1.89567 0.00000 0.00000 0.00000 0.00000 1.89567 A38 1.88984 0.00000 0.00000 -0.00000 -0.00000 1.88984 A39 1.98237 0.00000 0.00000 0.00000 0.00000 1.98237 A40 2.14282 -0.00000 0.00000 -0.00000 -0.00000 2.14282 A41 2.15772 -0.00000 0.00000 0.00000 0.00000 2.15772 A42 1.92753 -0.00000 0.00000 -0.00000 -0.00000 1.92753 A43 2.10675 0.00000 0.00000 -0.00000 -0.00000 2.10674 A44 2.24865 0.00000 0.00000 0.00000 0.00000 2.24865 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08828 -0.00000 0.00000 0.00000 0.00000 2.08828 A47 2.20485 -0.00000 0.00000 -0.00000 -0.00000 2.20485 A48 2.11523 0.00000 0.00000 0.00000 0.00000 2.11523 A49 2.09293 -0.00000 0.00000 0.00000 0.00000 2.09293 A50 2.07503 -0.00000 0.00000 -0.00000 -0.00000 2.07503 A51 2.10856 -0.00000 0.00000 0.00000 0.00000 2.10856 A52 2.09844 -0.00000 0.00000 0.00000 0.00000 2.09844 A53 2.07604 0.00000 0.00000 -0.00000 -0.00000 2.07604 A54 2.09029 0.00000 0.00000 0.00000 0.00000 2.09029 A55 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A56 2.09297 -0.00000 0.00000 -0.00000 -0.00000 2.09297 A57 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09377 A58 2.09562 0.00000 0.00000 0.00000 0.00000 2.09562 A59 2.09378 -0.00000 0.00000 -0.00000 -0.00000 2.09378 A60 2.09023 -0.00000 0.00000 -0.00000 -0.00000 2.09023 A61 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A62 2.09994 -0.00000 0.00000 -0.00000 -0.00000 2.09994 A63 2.10844 0.00000 0.00000 0.00000 0.00000 2.10844 A64 2.08255 -0.00000 0.00000 0.00000 0.00000 2.08255 A65 2.09216 0.00000 0.00000 -0.00000 -0.00000 2.09216 A66 2.09985 0.00000 0.00000 0.00000 0.00000 2.09985 A67 2.14042 -0.00000 0.00000 -0.00000 -0.00000 2.14042 A68 2.04281 0.00000 0.00000 0.00000 0.00000 2.04281 A69 2.09460 0.00000 0.00000 0.00000 0.00000 2.09460 A70 2.08652 0.00000 0.00000 0.00000 0.00000 2.08652 A71 2.10207 -0.00000 0.00000 -0.00000 -0.00000 2.10207 A72 2.07032 -0.00000 0.00000 -0.00000 -0.00000 2.07032 A73 2.07625 0.00000 0.00000 0.00000 0.00000 2.07626 A74 2.13661 0.00000 0.00000 -0.00000 -0.00000 2.13661 A75 2.06268 -0.00000 0.00000 0.00000 0.00000 2.06268 A76 2.10028 0.00000 0.00000 0.00000 0.00000 2.10028 A77 2.12022 -0.00000 0.00000 -0.00000 -0.00000 2.12022 A78 2.08244 -0.00000 0.00000 -0.00000 -0.00000 2.08244 A79 2.11981 -0.00000 0.00000 -0.00000 -0.00000 2.11981 A80 2.08094 0.00000 0.00000 0.00000 0.00000 2.08094 A81 2.08299 -0.00000 0.00000 -0.00000 -0.00000 2.08299 A82 2.05295 0.00000 0.00000 0.00000 0.00000 2.05295 A83 2.14724 -0.00000 0.00000 -0.00000 -0.00000 2.14724 A84 3.14101 0.00000 0.00000 -0.00000 -0.00000 3.14101 A85 3.14243 0.00000 0.00000 0.00000 0.00000 3.14243 D1 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D2 3.11764 -0.00000 0.00000 -0.00000 -0.00000 3.11764 D3 0.00680 0.00000 0.00000 0.00000 0.00000 0.00680 D4 -3.11240 0.00000 0.00000 -0.00000 -0.00000 -3.11241 D5 1.26821 0.00000 0.00000 0.00000 0.00000 1.26821 D6 -0.83759 -0.00000 0.00000 0.00000 0.00000 -0.83759 D7 -2.93621 0.00000 0.00000 0.00000 0.00000 -2.93621 D8 0.00279 0.00000 0.00000 0.00000 0.00000 0.00279 D9 3.11014 0.00000 0.00000 0.00000 0.00000 3.11014 D10 -0.00386 -0.00000 0.00000 -0.00000 -0.00000 -0.00386 D11 -3.13549 -0.00000 0.00000 -0.00000 -0.00000 -3.13549 D12 -3.10744 0.00000 0.00000 -0.00000 -0.00000 -3.10744 D13 0.04412 -0.00000 0.00000 -0.00000 -0.00000 0.04412 D14 -1.56806 -0.00000 0.00000 -0.00001 -0.00001 -1.56807 D15 2.56941 -0.00000 0.00000 -0.00001 -0.00001 2.56940 D16 0.52870 -0.00000 0.00000 -0.00001 -0.00001 0.52869 D17 1.53181 -0.00000 0.00000 -0.00001 -0.00001 1.53180 D18 -0.61391 -0.00000 0.00000 -0.00001 -0.00001 -0.61393 D19 -2.65462 -0.00000 0.00000 -0.00001 -0.00001 -2.65463 D20 -0.00092 -0.00000 0.00000 -0.00000 -0.00000 -0.00092 D21 3.13317 0.00000 0.00000 0.00000 0.00000 3.13317 D22 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D23 -3.13523 -0.00000 0.00000 -0.00000 -0.00000 -3.13523 D24 0.00303 -0.00000 0.00000 0.00000 0.00000 0.00303 D25 3.13421 0.00000 0.00000 0.00000 0.00000 3.13421 D26 -0.00791 0.00000 0.00000 0.00000 0.00000 -0.00791 D27 -3.12469 0.00000 0.00000 0.00000 0.00000 -3.12469 D28 0.01347 -0.00000 0.00000 -0.00000 -0.00000 0.01347 D29 3.14091 -0.00000 0.00000 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D103 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D104 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D105 -0.01260 0.00000 0.00000 -0.00000 -0.00000 -0.01260 D106 3.12606 0.00000 0.00000 0.00000 0.00000 3.12607 D107 -3.13848 0.00000 0.00000 -0.00000 -0.00000 -3.13848 D108 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D109 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D110 -0.00037 0.00000 0.00000 -0.00000 -0.00000 -0.00037 D111 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D112 -3.14090 -0.00000 0.00000 -0.00000 -0.00000 -3.14090 D113 -3.14117 -0.00000 0.00000 -0.00000 -0.00000 -3.14117 D114 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D115 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D116 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D117 0.00007 -0.00000 0.00000 -0.00000 -0.00000 0.00007 D118 -3.14079 -0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D120 0.00106 -0.00000 0.00000 0.00000 0.00000 0.00106 D121 3.13842 0.00000 0.00000 0.00000 0.00000 3.13842 D122 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D123 -0.00389 0.00000 0.00000 0.00000 0.00000 -0.00389 D124 3.14058 -0.00000 0.00000 -0.00000 -0.00000 3.14058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000104 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-6.402072D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963930 7.975234 6.692538 2 9 0 -2.001262 10.812196 2.800646 3 9 0 2.380787 9.369808 -0.041611 4 8 0 1.081694 8.427957 4.472777 5 7 0 1.113062 11.199951 5.092890 6 7 0 2.115472 10.928005 5.952834 7 7 0 2.702498 12.609287 4.559577 8 7 0 -0.488441 7.381190 6.490048 9 7 0 3.763521 4.213867 11.973991 10 6 0 3.041953 11.797872 5.593184 11 6 0 1.480435 12.199210 4.271079 12 6 0 -0.110829 10.433501 5.113687 13 6 0 -0.055748 9.193711 4.181044 14 6 0 -1.351872 8.340595 4.376922 15 6 0 -1.362352 7.116077 3.454840 16 6 0 -1.474214 7.892842 5.806630 17 6 0 -2.183561 7.277737 8.049043 18 6 0 -0.863940 7.032998 7.768804 19 6 0 2.979741 4.694533 11.262892 20 6 0 0.123598 6.439556 8.679948 21 6 0 -0.114774 6.363649 10.059694 22 6 0 0.815692 5.790160 10.909669 23 6 0 2.015254 5.284744 10.389202 24 6 0 2.268879 5.362437 9.013683 25 6 0 1.328765 5.935267 8.172202 26 6 0 0.065413 9.648017 2.731832 27 6 0 1.181925 9.294127 1.974003 28 6 0 1.294464 9.726220 0.661786 29 6 0 0.328216 10.510800 0.052514 30 6 0 -0.790364 10.871020 0.796337 31 6 0 -0.900857 10.438657 2.107409 32 1 0 3.995473 11.851800 6.101325 33 1 0 0.834203 12.593222 3.499013 34 1 0 0.907116 7.988422 5.327388 35 1 0 -2.211778 8.973384 4.140055 36 1 0 -2.733604 7.070141 8.955698 37 1 0 -1.028479 6.771450 10.479521 38 1 0 0.624279 5.738270 11.976020 39 1 0 3.197560 4.971628 8.611800 40 1 0 1.519909 5.989500 7.106329 41 1 0 1.956951 8.682329 2.418510 42 1 0 0.450733 10.829925 -0.976326 43 1 0 -1.578965 11.482783 0.372260 44 1 0 -0.940221 11.085500 4.834442 45 1 0 -0.254946 10.108842 6.145722 46 1 0 -0.479323 6.499205 3.636942 47 1 0 -2.254902 6.511470 3.634827 48 1 0 -1.362592 7.423915 2.406345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911405 0.000000 3 F 8.709742 5.418604 0.000000 4 O 4.636741 4.240900 4.791079 0.000000 5 N 5.438707 3.886354 5.596396 2.840682 0.000000 6 N 5.921684 5.186251 6.199334 3.083748 1.348438 7 N 7.624459 5.333735 5.636369 4.485316 2.190196 8 N 2.553808 5.260429 7.406055 2.762323 4.370332 9 N 9.343459 12.685461 13.148018 9.012156 10.157748 10 C 7.203593 5.848405 6.171187 4.056384 2.080486 11 C 6.592253 4.025940 5.235976 3.797634 1.344936 12 C 4.083629 3.011197 5.823804 2.419728 1.444226 13 C 4.031105 2.882710 4.878374 1.401878 2.494510 14 C 2.845048 3.002527 5.874986 2.437019 3.842451 15 C 3.712935 3.807555 5.596032 2.954756 5.048654 16 C 1.735187 4.223311 7.158519 2.932265 4.259154 17 C 1.713355 6.330190 9.522013 4.977406 5.915262 18 C 2.540889 6.344953 8.774481 4.073720 5.332218 19 C 8.184030 11.569174 12.247805 7.977887 9.158268 20 C 3.980067 7.628972 9.473483 4.750997 6.042134 21 C 4.696024 8.720217 10.830568 6.075076 7.040351 22 C 6.069949 9.945468 11.627293 6.961487 7.949162 23 C 6.759906 10.211332 11.208177 6.764273 7.990903 24 C 6.292592 9.302462 9.903025 5.605947 7.126366 25 C 4.977761 7.982927 8.964906 4.467693 6.102916 26 C 5.259497 2.373014 3.623582 2.356324 3.013413 27 C 6.418112 3.622230 2.346423 2.646539 3.655730 28 C 7.587479 4.076257 1.342347 4.031676 4.673271 29 C 7.833086 3.615181 2.350270 4.944157 5.147456 30 C 6.919187 2.342432 3.607214 4.794723 4.710795 31 C 5.598940 1.353145 4.065700 3.683530 3.680834 32 H 7.988152 6.923589 6.819323 4.781734 3.122521 33 H 6.778659 3.420472 5.031734 4.284729 2.135278 34 H 4.104729 4.776692 5.736383 0.976743 3.226658 35 H 2.842042 2.284637 6.223756 3.354870 4.113400 36 H 2.448293 7.240440 10.601747 6.041253 6.839112 37 H 4.419989 8.731497 11.360844 6.578587 7.294766 38 H 6.767159 10.808593 12.676627 7.983878 8.800361 39 H 7.118228 9.742150 9.741285 5.792634 7.451165 40 H 4.921298 7.361790 7.953656 3.615757 5.600737 41 H 6.556094 4.511077 2.589297 2.247397 3.768670 42 H 8.866829 4.503122 2.594368 5.988346 6.116452 43 H 7.359818 2.554423 4.507282 5.764140 5.441631 44 H 4.149900 2.310158 6.143988 3.358791 2.072647 45 H 3.491401 3.838471 6.765822 2.722264 2.042161 46 H 4.205781 4.649471 5.472874 2.618297 5.172280 47 H 3.463369 4.388215 6.570838 3.938014 5.954073 48 H 4.608653 3.470421 4.877693 3.354516 5.254030 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432703 6.421979 0.000000 9 N 9.167881 11.250884 7.627893 0.000000 10 C 1.320751 1.357191 5.724956 9.937428 0.000000 11 C 2.201712 1.320922 5.658057 11.327534 2.085035 12 C 2.430045 3.599430 3.369505 10.037838 3.468639 13 C 3.295635 4.406514 2.967146 10.005783 4.286203 14 C 4.604418 5.890078 2.476140 10.045525 5.721691 15 C 5.732890 6.922341 3.169620 10.357284 6.774187 16 C 4.703130 6.422221 1.304069 8.888479 5.974159 17 C 6.016663 8.029656 2.305341 7.756307 7.332725 18 C 5.229313 7.356196 1.377481 6.858899 6.534014 19 C 8.234066 10.375674 6.482781 1.162331 9.088832 20 C 5.617018 7.854538 2.461083 5.390125 6.837869 21 C 6.532507 8.786143 3.730602 4.829831 7.710085 22 C 7.256520 9.507060 4.874955 3.508159 8.325494 23 C 7.178982 9.386467 5.085958 2.591288 8.153326 24 C 6.353572 8.517272 4.248165 3.509500 7.328866 25 C 5.520138 7.712376 2.867503 4.831652 6.629968 26 C 4.026905 4.366233 4.423737 11.341229 4.654997 27 C 4.401382 4.470751 5.181131 11.509711 4.777751 28 C 5.487579 5.048505 6.530433 12.823738 5.627090 29 C 6.179168 5.509490 7.204390 13.913098 6.302376 30 C 5.919171 5.420667 6.684939 13.783885 6.209302 31 C 4.911720 4.869182 5.359638 12.563991 5.435425 32 H 2.099964 2.150013 6.343733 9.637428 1.081812 33 H 3.230454 2.148390 6.153126 12.272724 3.145201 34 H 3.239206 5.016506 1.915226 8.159880 4.374938 35 H 5.082500 6.127471 3.320759 10.942018 6.139300 36 H 6.885771 8.919598 3.349169 7.712394 8.186268 37 H 6.903062 9.112972 4.071771 5.633643 8.106146 38 H 8.089238 10.321507 5.833800 3.489793 9.127131 39 H 6.612067 8.660221 4.888192 3.492684 7.465511 40 H 5.106278 7.190692 2.519935 5.646308 6.192205 41 H 4.190422 4.534425 4.924462 10.702246 4.578470 42 H 7.127007 6.235607 8.277836 14.915009 7.128099 43 H 6.715612 6.093731 7.445780 14.696239 6.979270 44 H 3.257739 3.958141 4.082529 10.968942 4.115929 45 H 2.515376 4.185040 2.759196 9.212357 3.745352 46 H 5.631215 6.950420 2.986334 9.629687 6.655984 47 H 6.631675 7.912923 3.468297 10.537650 7.735494 48 H 6.078911 6.931771 4.176433 11.319068 6.977640 11 12 13 14 15 11 C 0.000000 12 C 2.521872 0.000000 13 C 3.376535 1.552397 0.000000 14 C 4.787700 2.542295 1.564006 0.000000 15 C 5.880979 3.914509 2.559521 1.532902 0.000000 16 C 5.443590 2.965457 2.519293 1.503169 2.479273 17 C 7.205468 4.782403 4.812480 3.912269 4.669820 18 C 6.664827 4.379525 4.265428 3.667799 4.343455 19 C 10.365979 8.961031 8.922408 8.914775 9.256528 20 C 7.379210 5.359549 5.278037 4.930212 5.474256 21 C 8.372964 6.405209 6.524666 6.142689 6.763630 22 C 9.251415 7.484147 7.590650 7.340288 7.878858 23 C 9.248096 7.672090 7.623011 7.538121 7.927633 24 C 8.357954 6.825589 6.590671 6.593846 6.867446 25 C 7.380971 5.626815 5.335135 5.232166 5.557870 26 C 3.298507 2.514215 1.523577 2.534634 2.995325 27 C 3.715531 3.581480 2.532380 3.619858 3.661984 28 C 4.379184 4.721707 3.806811 4.767104 4.655391 29 C 4.687710 5.080768 4.350507 5.121815 5.094898 30 C 4.358261 4.392345 3.848281 4.420286 4.636206 31 C 3.667638 3.108356 2.562043 3.123455 3.614981 32 H 3.129842 4.455190 5.212035 6.625423 7.624778 33 H 1.081178 2.857386 3.579645 4.861531 5.901349 34 H 4.378952 2.657121 1.921961 2.475972 3.068860 35 H 4.904646 2.737497 2.167646 1.093602 2.154212 36 H 8.124723 5.740399 5.871779 4.948578 5.669381 37 H 8.619743 6.560858 6.817944 6.309398 7.041049 38 H 10.091723 8.347287 8.553606 8.271853 8.857515 39 H 8.603971 7.281091 6.931204 7.069756 7.210110 40 H 6.826470 5.136056 4.615946 4.606998 4.786437 41 H 4.003440 3.821819 2.723783 3.860113 3.813777 42 H 5.520008 6.128683 5.434352 6.172796 6.059305 43 H 5.007393 5.073218 4.697539 5.095315 5.349517 44 H 2.723472 1.091316 2.188170 2.813056 4.223483 45 H 3.300829 1.091452 2.176489 2.731043 4.174186 46 H 6.060762 4.218441 2.781335 2.167862 1.092443 47 H 6.834321 4.708121 3.511275 2.170683 1.092973 48 H 5.862037 4.237242 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735482 6.607681 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719646 3.026244 2.501491 3.716134 1.402242 22 C 5.975445 4.403587 3.772379 2.451177 2.423296 23 C 6.322857 5.203691 4.267626 1.428957 2.798839 24 C 5.540657 4.941975 3.762320 2.451604 2.423591 25 C 4.157489 3.762157 2.485095 3.717191 1.401621 26 C 3.860761 6.240901 5.750922 10.286364 6.758527 27 C 4.869056 7.231766 6.548128 10.520069 7.364668 28 C 6.123420 8.524276 7.900750 11.855019 8.744370 29 C 6.573607 8.983663 8.547366 12.904732 9.541987 30 C 5.868580 8.213064 7.959341 12.724442 9.089803 31 C 4.527047 6.851260 6.606911 11.483765 7.761481 32 H 6.758526 7.930707 7.043808 8.882564 7.136743 33 H 5.722540 7.619977 7.213244 11.281419 8.075559 34 H 2.430955 4.179086 3.163856 7.097583 3.775255 35 H 2.118737 4.261010 4.330079 9.797715 5.699552 36 H 3.489918 1.080586 2.214891 6.603708 2.938924 37 H 4.826189 2.738204 2.728272 4.581820 2.162382 38 H 6.863470 5.067057 4.646696 2.673227 3.406842 39 H 6.182875 5.881436 4.632027 2.674419 3.407154 40 H 3.778452 4.032859 2.685236 4.591847 2.151397 41 H 4.886261 7.128788 6.269239 9.755598 6.899045 42 H 7.638087 10.050613 9.624049 13.922549 10.612539 43 H 6.513910 8.773878 8.661449 13.618663 9.866638 44 H 3.379846 5.136011 5.003905 9.876007 6.124085 45 H 2.551911 3.918844 3.530734 8.121783 4.475406 46 H 2.763979 4.793451 4.183915 8.566042 5.079270 47 H 2.689683 4.480799 4.392782 9.428156 5.578144 48 H 3.434282 5.703981 5.399762 10.234442 6.521949 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426821 1.400862 0.000000 25 C 2.414528 2.788911 2.410298 1.385655 0.000000 26 C 8.032254 9.073202 9.026369 7.917266 6.706578 27 C 8.697559 9.605105 9.358694 8.136138 7.051324 28 C 10.080353 10.988216 10.717689 9.473450 8.413016 29 C 10.841529 11.849046 11.704908 10.515434 9.373682 30 C 10.323885 11.431274 11.449935 10.355106 9.124458 31 C 8.970087 10.101230 10.181091 9.138482 7.876131 32 H 7.917236 8.365085 8.089090 7.319480 6.812138 33 H 9.096740 10.059812 10.113527 9.206201 8.149334 34 H 5.106748 6.000215 5.844639 4.726411 3.533581 35 H 6.800755 8.070078 8.397957 7.541052 6.166344 36 H 2.928516 4.248983 5.272022 5.286251 4.290064 37 H 1.085087 2.132821 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158354 3.409018 3.873519 39 H 3.873716 3.409324 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394009 2.142933 1.084233 41 H 8.249607 9.042505 8.664809 7.390216 6.406710 42 H 11.918941 12.915467 12.742526 11.532535 10.412693 43 H 11.054219 12.213816 12.315567 11.266708 10.003445 44 H 7.090874 8.248165 8.557975 7.779320 6.543228 45 H 5.418976 6.518625 6.814165 6.092885 4.902396 46 H 6.434517 7.421076 7.300057 6.144444 4.914854 47 H 6.773546 7.929197 8.084595 7.121585 5.810547 48 H 7.826555 8.928639 8.928152 7.816277 6.534874 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395956 2.380279 2.723385 2.395500 1.384939 32 H 5.626323 5.611820 6.434448 7.199664 7.211730 33 H 3.139083 3.651109 4.059729 4.058431 3.593001 34 H 3.193685 3.609096 4.993778 5.875526 5.632160 35 H 2.761127 4.038797 4.995883 5.052050 4.099011 36 H 7.294960 8.307921 9.595262 10.023949 9.208585 37 H 8.336541 9.142954 10.512594 11.160010 10.517947 38 H 10.052535 10.629931 12.015190 12.846583 12.382716 39 H 8.139593 8.173563 9.456777 10.591361 10.572976 40 H 5.885281 6.113556 7.452921 8.462777 8.305576 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411440 3.870182 3.380227 2.164331 1.084429 44 H 2.738362 3.986807 4.924684 4.980567 4.046573 45 H 3.459715 4.486824 5.711446 6.134234 5.429871 46 H 3.321291 3.651945 4.734079 5.439957 5.222887 47 H 4.004646 4.723695 5.636629 5.958196 5.404403 48 H 2.663038 3.187348 3.924799 4.234172 3.847351 31 32 33 34 35 31 C 0.000000 32 H 6.474750 0.000000 33 H 3.096635 4.161173 0.000000 34 H 4.431781 5.006258 4.955044 0.000000 35 H 2.827930 7.117712 4.774114 3.479570 0.000000 36 H 7.848880 8.734539 8.544535 5.221371 5.204330 37 H 9.140949 8.379656 9.278475 5.636668 6.814509 38 H 11.036719 9.124267 10.903857 7.024777 8.939325 39 H 9.433585 7.367219 9.477064 5.013436 8.079077 40 H 7.116482 6.442439 7.555929 2.745148 5.623863 41 H 3.368759 5.269179 4.209886 3.169421 4.519594 42 H 3.389588 7.981388 4.825446 6.929591 6.059130 43 H 2.135596 8.002045 4.102809 6.553201 4.570975 44 H 2.802975 5.152988 2.684246 3.639717 2.561262 45 H 4.102919 4.594120 3.789915 2.552692 3.023434 46 H 4.246933 7.399139 6.235497 2.645295 3.062039 47 H 4.425973 8.583119 6.822663 3.878725 2.513590 48 H 3.064512 7.871970 5.722025 3.742023 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306231 0.000000 38 H 4.708673 2.457352 0.000000 39 H 6.300851 4.958543 4.304358 0.000000 40 H 4.762386 4.299319 4.957738 2.473261 0.000000 41 H 8.205808 8.805915 10.089079 7.325657 5.423835 42 H 11.086978 12.243190 13.918274 11.567059 9.481675 43 H 9.720082 11.164963 13.133962 11.536912 9.226422 44 H 6.026946 7.105330 9.057740 8.292713 6.097780 45 H 4.824252 5.524341 7.339436 6.662755 4.587140 46 H 5.804904 6.869976 8.446134 6.371983 4.036505 47 H 5.371493 6.958559 8.857936 7.541268 5.154899 48 H 6.700660 8.106387 9.918051 8.081854 5.697035 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953017 2.522812 0.000000 44 H 4.472758 5.980393 4.525140 0.000000 45 H 4.562843 7.193157 6.080592 1.772827 0.000000 46 H 3.490850 6.395497 6.058333 4.762408 4.401567 47 H 4.892010 6.872572 5.984578 4.908076 4.821359 48 H 3.550088 5.131425 4.545187 4.413758 4.734833 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305668 0.0724292 0.0656209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9870337517 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= -0.000014 -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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2756. Iteration 1 A*A^-1 deviation from orthogonality is 3.40D-15 for 1351 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1487. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2450 1406. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 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 -0.000000052 0.000000037 -0.000000044 2 9 0.000000203 0.000000696 0.000000401 3 9 0.000000095 0.000000864 0.000000182 4 8 0.000000008 0.000000112 -0.000000124 5 7 0.000000143 0.000000008 0.000000439 6 7 0.000000276 -0.000000273 0.000000634 7 7 0.000000201 -0.000000065 0.000000775 8 7 -0.000000081 -0.000000123 -0.000000237 9 7 -0.000000457 -0.000001484 -0.000000811 10 6 0.000000299 -0.000000299 0.000000514 11 6 0.000000388 0.000000231 0.000000702 12 6 0.000000270 0.000000067 0.000000301 13 6 0.000000151 0.000000317 0.000000186 14 6 0.000000025 0.000000265 -0.000000041 15 6 -0.000000143 0.000000515 -0.000000253 16 6 -0.000000140 0.000000091 -0.000000198 17 6 -0.000000088 -0.000000210 -0.000000361 18 6 -0.000000194 -0.000000414 -0.000000062 19 6 -0.000000164 -0.000001438 -0.000000516 20 6 -0.000000207 -0.000000548 -0.000000411 21 6 -0.000000240 -0.000000792 -0.000000537 22 6 -0.000000363 -0.000000992 -0.000000480 23 6 -0.000000410 -0.000001016 -0.000000596 24 6 -0.000000347 -0.000000799 -0.000000780 25 6 -0.000000273 -0.000000582 -0.000000448 26 6 0.000000145 0.000000533 0.000000184 27 6 0.000000139 0.000000548 0.000000133 28 6 0.000000118 0.000000825 0.000000187 29 6 0.000000236 0.000001008 0.000000382 30 6 0.000000250 0.000000950 0.000000449 31 6 0.000000125 0.000000776 0.000000260 32 1 0.000000280 -0.000000442 0.000000658 33 1 0.000000376 0.000000325 0.000000803 34 1 -0.000000073 -0.000000045 -0.000000004 35 1 0.000000061 0.000000497 0.000000061 36 1 -0.000000126 -0.000000399 -0.000000292 37 1 -0.000000168 -0.000000803 -0.000000323 38 1 -0.000000267 -0.000001233 -0.000000480 39 1 -0.000000301 -0.000000870 -0.000000622 40 1 -0.000000230 -0.000000438 -0.000000454 41 1 0.000000023 0.000000437 0.000000064 42 1 0.000000254 0.000001184 0.000000441 43 1 0.000000288 0.000001109 0.000000542 44 1 0.000000227 0.000000220 0.000000456 45 1 0.000000100 -0.000000048 0.000000336 46 1 -0.000000141 0.000000422 -0.000000382 47 1 -0.000000151 0.000000558 -0.000000403 48 1 -0.000000066 0.000000714 -0.000000230 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001484 RMS 0.000000481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000248 RMS 0.000000044 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= -2.00D-11 DEPred=-6.40D-12 R= 3.13D+00 Trust test= 3.13D+00 RLast= 5.69D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 0 0 0 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00204 0.00297 0.00325 0.00407 0.00721 Eigenvalues --- 0.00871 0.00960 0.01302 0.01425 0.01648 Eigenvalues --- 0.01805 0.01912 0.02039 0.02072 0.02078 Eigenvalues --- 0.02139 0.02151 0.02170 0.02185 0.02193 Eigenvalues --- 0.02202 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02258 0.02261 0.02275 0.02294 0.02402 Eigenvalues --- 0.02442 0.02499 0.03202 0.04544 0.04767 Eigenvalues --- 0.04906 0.05016 0.05432 0.05546 0.05599 Eigenvalues --- 0.05741 0.05916 0.06423 0.06721 0.07333 Eigenvalues --- 0.07418 0.08510 0.08632 0.09803 0.12679 Eigenvalues --- 0.14945 0.15368 0.15829 0.15887 0.15957 Eigenvalues --- 0.15980 0.16001 0.16001 0.16009 0.16012 Eigenvalues --- 0.16025 0.16058 0.16138 0.16888 0.18178 Eigenvalues --- 0.19058 0.19445 0.20672 0.21714 0.22114 Eigenvalues --- 0.22240 0.22881 0.23081 0.23474 0.23817 Eigenvalues --- 0.24242 0.24539 0.24791 0.24912 0.25006 Eigenvalues --- 0.25089 0.25347 0.25736 0.26195 0.26676 Eigenvalues --- 0.27461 0.28388 0.29528 0.29874 0.30685 Eigenvalues --- 0.32505 0.33486 0.34459 0.34506 0.34552 Eigenvalues --- 0.34692 0.34704 0.34805 0.34931 0.35344 Eigenvalues --- 0.35419 0.35453 0.35477 0.35495 0.35527 Eigenvalues --- 0.35667 0.35896 0.35986 0.36477 0.36917 Eigenvalues --- 0.39673 0.40861 0.41382 0.42085 0.42447 Eigenvalues --- 0.42940 0.43964 0.45502 0.45704 0.46737 Eigenvalues --- 0.46894 0.46973 0.47408 0.47685 0.47802 Eigenvalues --- 0.48093 0.48611 0.49261 0.51274 0.51850 Eigenvalues --- 0.52711 0.54026 0.54348 0.56610 0.59530 Eigenvalues --- 0.62486 0.68109 1.26559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-3.50294000D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.03764916D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002551 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 0.00000 0.00000 0.00000 0.00000 3.27903 R2 3.23777 -0.00000 0.00000 0.00000 0.00000 3.23777 R3 2.55707 0.00000 0.00000 0.00000 0.00000 2.55707 R4 2.53667 -0.00000 0.00000 -0.00000 -0.00000 2.53667 R5 2.64916 -0.00000 0.00000 -0.00000 -0.00000 2.64916 R6 1.84578 0.00000 0.00000 -0.00000 -0.00000 1.84578 R7 2.54818 0.00000 0.00000 0.00000 0.00000 2.54818 R8 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R9 2.72919 -0.00000 0.00000 -0.00000 -0.00000 2.72919 R10 2.49586 0.00000 0.00000 -0.00000 -0.00000 2.49586 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49618 -0.00000 0.00000 -0.00000 -0.00000 2.49618 R13 2.46433 0.00000 0.00000 0.00000 0.00000 2.46433 R14 2.60306 0.00000 0.00000 0.00000 0.00000 2.60306 R15 2.19649 -0.00000 0.00000 -0.00000 -0.00000 2.19649 R16 2.04433 0.00000 0.00000 -0.00000 -0.00000 2.04433 R17 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R18 2.93360 0.00000 0.00000 -0.00000 -0.00000 2.93360 R19 2.06229 -0.00000 0.00000 0.00000 0.00000 2.06229 R20 2.06255 0.00000 0.00000 0.00000 0.00000 2.06255 R21 2.95554 0.00000 0.00000 0.00000 0.00000 2.95554 R22 2.87914 0.00000 0.00000 0.00000 0.00000 2.87914 R23 2.89676 -0.00000 0.00000 -0.00000 -0.00000 2.89676 R24 2.84058 0.00000 0.00000 -0.00000 -0.00000 2.84058 R25 2.06661 0.00000 0.00000 -0.00000 -0.00000 2.06661 R26 2.06442 0.00000 0.00000 0.00000 0.00000 2.06442 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59095 -0.00000 0.00000 -0.00000 -0.00000 2.59094 R30 2.04201 -0.00000 0.00000 0.00000 0.00000 2.04201 R31 2.77577 -0.00000 0.00000 -0.00000 -0.00000 2.77577 R32 2.70034 0.00000 0.00000 0.00000 0.00000 2.70034 R33 2.64985 -0.00000 0.00000 -0.00000 -0.00000 2.64985 R34 2.64868 -0.00000 0.00000 0.00000 0.00000 2.64868 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05052 -0.00000 0.00000 0.00000 0.00000 2.05052 R37 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64725 0.00000 0.00000 0.00000 0.00000 2.64725 R40 2.61851 -0.00000 0.00000 -0.00000 -0.00000 2.61851 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 2.63625 0.00000 0.00000 0.00000 0.00000 2.63625 R44 2.63798 0.00000 0.00000 0.00000 0.00000 2.63798 R45 2.61936 0.00000 0.00000 0.00000 0.00000 2.61936 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61876 -0.00000 0.00000 -0.00000 -0.00000 2.61876 R48 2.62818 -0.00000 0.00000 -0.00000 -0.00000 2.62818 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61715 -0.00000 0.00000 -0.00000 -0.00000 2.61715 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56465 0.00000 0.00000 -0.00000 -0.00000 1.56465 A2 1.85758 -0.00000 0.00000 0.00000 0.00000 1.85758 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.11036 0.00000 0.00000 0.00000 0.00000 2.11036 A5 2.25826 -0.00000 0.00000 -0.00000 -0.00000 2.25826 A6 1.78747 -0.00000 0.00000 -0.00000 -0.00000 1.78747 A7 1.78454 0.00000 0.00000 0.00000 0.00000 1.78454 A8 1.96018 0.00000 0.00000 -0.00000 -0.00000 1.96018 A9 2.01053 0.00000 0.00000 0.00000 0.00000 2.01053 A10 2.12142 -0.00000 0.00000 -0.00000 -0.00000 2.12142 A11 2.15121 -0.00000 0.00000 -0.00000 -0.00000 2.15121 A12 1.92827 -0.00000 0.00000 0.00000 0.00000 1.92827 A13 2.14580 -0.00000 0.00000 -0.00000 -0.00000 2.14580 A14 2.20906 0.00000 0.00000 0.00000 0.00000 2.20906 A15 1.96613 0.00000 0.00000 0.00000 0.00000 1.96613 A16 1.90001 -0.00000 0.00000 -0.00000 -0.00000 1.90001 A17 1.85811 -0.00000 0.00000 0.00000 0.00000 1.85811 A18 1.92877 -0.00000 0.00000 -0.00000 -0.00000 1.92877 A19 1.91261 -0.00000 0.00000 0.00000 0.00000 1.91261 A20 1.89580 0.00000 0.00000 -0.00000 -0.00000 1.89580 A21 1.91772 0.00000 0.00000 0.00000 0.00000 1.91772 A22 1.92664 0.00000 0.00000 -0.00000 -0.00000 1.92664 A23 1.87161 -0.00000 0.00000 0.00000 0.00000 1.87161 A24 1.90814 -0.00000 0.00000 -0.00000 -0.00000 1.90814 A25 1.91361 0.00000 0.00000 -0.00000 -0.00000 1.91361 A26 1.92589 0.00000 0.00000 0.00000 0.00000 1.92589 A27 1.94557 0.00000 0.00000 -0.00000 -0.00000 1.94557 A28 1.92735 -0.00000 0.00000 -0.00000 -0.00000 1.92735 A29 1.88481 -0.00000 0.00000 -0.00000 -0.00000 1.88481 A30 1.91094 0.00000 0.00000 0.00000 0.00000 1.91094 A31 1.90346 0.00000 0.00000 0.00000 0.00000 1.90346 A32 1.89059 -0.00000 0.00000 0.00000 0.00000 1.89059 A33 1.92333 -0.00000 0.00000 -0.00000 -0.00000 1.92333 A34 1.92668 0.00000 0.00000 0.00000 0.00000 1.92668 A35 1.93064 0.00000 0.00000 0.00000 0.00000 1.93064 A36 1.89681 0.00000 0.00000 0.00000 0.00000 1.89681 A37 1.89567 0.00000 0.00000 -0.00000 -0.00000 1.89567 A38 1.88984 -0.00000 0.00000 0.00000 0.00000 1.88984 A39 1.98237 -0.00000 0.00000 -0.00000 -0.00000 1.98237 A40 2.14282 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 0.000026 0.000004 NO Predicted change in Energy=-1.330048D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963926 7.975240 6.692538 2 9 0 -2.001262 10.812189 2.800645 3 9 0 2.380800 9.369824 -0.041604 4 8 0 1.081698 8.427954 4.472778 5 7 0 1.113053 11.199954 5.092891 6 7 0 2.115477 10.928003 5.952817 7 7 0 2.702469 12.609314 4.559580 8 7 0 -0.488441 7.381180 6.490045 9 7 0 3.763514 4.213854 11.973991 10 6 0 3.041945 11.797884 5.593169 11 6 0 1.480405 12.199231 4.271092 12 6 0 -0.110831 10.433494 5.113690 13 6 0 -0.055745 9.193706 4.181044 14 6 0 -1.351868 8.340587 4.376919 15 6 0 -1.362341 7.116069 3.454837 16 6 0 -1.474212 7.892835 5.806627 17 6 0 -2.183557 7.277745 8.049044 18 6 0 -0.863939 7.032997 7.768803 19 6 0 2.979735 4.694523 11.262892 20 6 0 0.123598 6.439553 8.679948 21 6 0 -0.114756 6.363686 10.059699 22 6 0 0.815708 5.790195 10.909674 23 6 0 2.015249 5.284737 10.389202 24 6 0 2.268857 5.362390 9.013677 25 6 0 1.328746 5.935223 8.172195 26 6 0 0.065418 9.648016 2.731834 27 6 0 1.181933 9.294133 1.974007 28 6 0 1.294474 9.726230 0.661791 29 6 0 0.328224 10.510807 0.052518 30 6 0 -0.790359 10.871021 0.796340 31 6 0 -0.900854 10.438654 2.107410 32 1 0 3.995471 11.851813 6.101298 33 1 0 0.834160 12.593251 3.499042 34 1 0 0.907120 7.988417 5.327387 35 1 0 -2.211774 8.973374 4.140049 36 1 0 -2.733599 7.070153 8.955701 37 1 0 -1.028444 6.771523 10.479528 38 1 0 0.624309 5.738337 11.976030 39 1 0 3.197523 4.971548 8.611790 40 1 0 1.519875 5.989426 7.106319 41 1 0 1.956960 8.682337 2.418514 42 1 0 0.450742 10.829935 -0.976320 43 1 0 -1.578962 11.482782 0.372262 44 1 0 -0.940228 11.085487 4.834448 45 1 0 -0.254945 10.108833 6.145724 46 1 0 -0.479311 6.499200 3.636942 47 1 0 -2.254890 6.511459 3.634821 48 1 0 -1.362579 7.423906 2.406342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911398 0.000000 3 F 8.709743 5.418604 0.000000 4 O 4.636739 4.240901 4.791078 0.000000 5 N 5.438696 3.886349 5.596391 2.840688 0.000000 6 N 5.921683 5.186245 6.199307 3.083742 1.348438 7 N 7.624446 5.333723 5.636370 4.485333 2.190196 8 N 2.553808 5.260429 7.406057 2.762324 4.370338 9 N 9.343459 12.685461 13.148021 9.012157 10.157760 10 C 7.203590 5.848394 6.171163 4.056387 2.080486 11 C 6.592236 4.025929 5.235991 3.797654 1.344937 12 C 4.083616 3.011198 5.823803 2.419728 1.444226 13 C 4.031101 2.882711 4.878374 1.401877 2.494510 14 C 2.845049 3.002527 5.874988 2.437019 3.842451 15 C 3.712944 3.807556 5.596036 2.954754 5.048655 16 C 1.735187 4.223308 7.158521 2.932266 4.259155 17 C 1.713355 6.330183 9.522014 4.977404 5.915253 18 C 2.540889 6.344950 8.774483 4.073719 5.332217 19 C 8.184030 11.569174 12.247808 7.977888 9.158278 20 C 3.980067 7.628969 9.473485 4.750997 6.042137 21 C 4.696024 8.720202 10.830558 6.075063 7.040326 22 C 6.069950 9.945455 11.627285 6.961476 7.949143 23 C 6.759905 10.211331 11.208179 6.764274 7.990911 24 C 6.292590 9.302472 9.903039 5.605960 7.126402 25 C 4.977759 7.982937 8.964921 4.467709 6.102953 26 C 5.259494 2.373014 3.623582 2.356324 3.013410 27 C 6.418112 3.622230 2.346423 2.646539 3.655726 28 C 7.587479 4.076257 1.342347 4.031676 4.673266 29 C 7.833084 3.615181 2.350270 4.944157 5.147449 30 C 6.919183 2.342432 3.607214 4.794723 4.710788 31 C 5.598935 1.353145 4.065700 3.683530 3.680828 32 H 7.988153 6.923578 6.819288 4.781733 3.122521 33 H 6.778635 3.420461 5.031775 4.284756 2.135278 34 H 4.104729 4.776693 5.736383 0.976743 3.226665 35 H 2.842042 2.284635 6.223756 3.354869 4.113399 36 H 2.448294 7.240432 10.601748 6.041251 6.839100 37 H 4.419991 8.731471 11.360825 6.578564 7.294716 38 H 6.767160 10.808574 12.676612 7.983861 8.800326 39 H 7.118226 9.742169 9.741309 5.792658 7.451222 40 H 4.921294 7.361811 7.953684 3.615792 5.600804 41 H 6.556095 4.511077 2.589298 2.247397 3.768669 42 H 8.866827 4.503122 2.594367 5.988346 6.116444 43 H 7.359813 2.554423 4.507282 5.764140 5.441624 44 H 4.149878 2.310159 6.143990 3.358791 2.072646 45 H 3.491389 3.838474 6.765820 2.722264 2.042162 46 H 4.205790 4.649473 5.472880 2.618293 5.172282 47 H 3.463383 4.388217 6.570843 3.938012 5.954074 48 H 4.608661 3.470425 4.877697 3.354513 5.254031 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432714 6.421992 0.000000 9 N 9.167898 11.250914 7.627892 0.000000 10 C 1.320751 1.357191 5.724970 9.937458 0.000000 11 C 2.201712 1.320921 5.658067 11.327554 2.085035 12 C 2.430046 3.599429 3.369504 10.037838 3.468639 13 C 3.295629 4.406519 2.967147 10.005782 4.286201 14 C 4.604417 5.890080 2.476140 10.045524 5.721692 15 C 5.732885 6.922347 3.169617 10.357279 6.774186 16 C 4.703136 6.422225 1.304069 8.888479 5.974165 17 C 6.016664 8.029648 2.305341 7.756306 7.332725 18 C 5.229321 7.356201 1.377481 6.858898 6.534023 19 C 8.234082 10.375702 6.482780 1.162331 9.088860 20 C 5.617028 7.854550 2.461083 5.390125 6.837884 21 C 6.532488 8.786121 3.730598 4.829832 7.710069 22 C 7.256507 9.507047 4.874952 3.508159 8.325484 23 C 7.178997 9.386490 5.085958 2.591289 8.153350 24 C 6.353616 8.517330 4.248167 3.509501 7.328924 25 C 5.520184 7.712431 2.867506 4.831652 6.630024 26 C 4.026890 4.366232 4.423737 11.341230 4.654985 27 C 4.401360 4.470755 5.181133 11.509712 4.777735 28 C 5.487555 5.048503 6.530435 12.823740 5.627068 29 C 6.179147 5.509481 7.204391 13.913099 6.302353 30 C 5.919154 5.420654 6.684940 13.783886 6.209283 31 C 4.911708 4.869172 5.359638 12.563992 5.435410 32 H 2.099964 2.150013 6.343749 9.637466 1.081812 33 H 3.230455 2.148390 6.153133 12.272741 3.145201 34 H 3.239206 5.016523 1.915228 8.159881 4.374947 35 H 5.082500 6.127468 3.320759 10.942018 6.139298 36 H 6.885772 8.919586 3.349169 7.712392 8.186267 37 H 6.903019 9.112919 4.071764 5.633645 8.106101 38 H 8.089209 10.321473 5.833796 3.489794 9.127102 39 H 6.612135 8.660310 4.888196 3.492683 7.465598 40 H 5.106354 7.190781 2.519941 5.646309 6.192294 41 H 4.190399 4.534435 4.924465 10.702248 4.578456 42 H 7.126985 6.235596 8.277837 14.915011 7.128074 43 H 6.715598 6.093715 7.445779 14.696240 6.979250 44 H 3.257743 3.958137 4.082524 10.968939 4.115929 45 H 2.515384 4.185040 2.759196 9.212355 3.745357 46 H 5.631208 6.950430 2.986330 9.629681 6.655984 47 H 6.631672 7.912928 3.468294 10.537644 7.735495 48 H 6.078903 6.931775 4.176430 11.319062 6.977634 11 12 13 14 15 11 C 0.000000 12 C 2.521871 0.000000 13 C 3.376543 1.552397 0.000000 14 C 4.787703 2.542295 1.564006 0.000000 15 C 5.880987 3.914509 2.559521 1.532902 0.000000 16 C 5.443590 2.965454 2.519293 1.503169 2.479274 17 C 7.205454 4.782390 4.812476 3.912269 4.669826 18 C 6.664826 4.379518 4.265426 3.667798 4.343456 19 C 10.365997 8.961031 8.922407 8.914774 9.256524 20 C 7.379215 5.359544 5.278035 4.930211 5.474255 21 C 8.372938 6.405181 6.524651 6.142684 6.763634 22 C 9.251396 7.484125 7.590637 7.340284 7.878860 23 C 9.248111 7.672088 7.623010 7.538119 7.927629 24 C 8.358000 6.825607 6.590682 6.593848 6.867437 25 C 7.381016 5.626835 5.335149 5.232168 5.557861 26 C 3.298515 2.514215 1.523577 2.534635 2.995327 27 C 3.715546 3.581479 2.532380 3.619859 3.661988 28 C 4.379196 4.721706 3.806811 4.767106 4.655396 29 C 4.687714 5.080768 4.350507 5.121816 5.094902 30 C 4.358258 4.392346 3.848281 4.420287 4.636209 31 C 3.667635 3.108357 2.562043 3.123455 3.614983 32 H 3.129842 4.455190 5.212030 6.625423 7.624774 33 H 1.081178 2.857384 3.579659 4.861536 5.901363 34 H 4.378969 2.657121 1.921961 2.475972 3.068858 35 H 4.904643 2.737497 2.167647 1.093602 2.154212 36 H 8.124705 5.740385 5.871774 4.948579 5.669388 37 H 8.619688 6.560812 6.817918 6.309390 7.041057 38 H 10.091686 8.347253 8.553587 8.271848 8.857520 39 H 8.604043 7.281124 6.931225 7.069761 7.210097 40 H 6.826547 5.136099 4.615974 4.607004 4.786420 41 H 4.003460 3.821817 2.723782 3.860114 3.813780 42 H 5.520010 6.128683 5.434352 6.172797 6.059309 43 H 5.007385 5.073219 4.697539 5.095315 5.349520 44 H 2.723465 1.091316 2.188169 2.813052 4.223480 45 H 3.300826 1.091453 2.176489 2.731045 4.174187 46 H 6.060774 4.218439 2.781334 2.167862 1.092443 47 H 6.834327 4.708121 3.511275 2.170683 1.092973 48 H 5.862046 4.237243 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735481 6.607680 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719643 3.026247 2.501490 3.716135 1.402242 22 C 5.975443 4.403589 3.772379 2.451178 2.423296 23 C 6.322856 5.203690 4.267625 1.428958 2.798838 24 C 5.540658 4.941972 3.762319 2.451604 2.423591 25 C 4.157491 3.762154 2.485095 3.717191 1.401621 26 C 3.860761 6.240898 5.750921 10.286364 6.758526 27 C 4.869058 7.231765 6.548129 10.520071 7.364669 28 C 6.123422 8.524276 7.900751 11.855020 8.744371 29 C 6.573608 8.983661 8.547366 12.904733 9.541987 30 C 5.868580 8.213060 7.959340 12.724443 9.089802 31 C 4.527046 6.851255 6.606908 11.483765 7.761479 32 H 6.758533 7.930713 7.043822 8.882599 7.136763 33 H 5.722538 7.619957 7.213239 11.281434 8.075560 34 H 2.430956 4.179086 3.163856 7.097583 3.775254 35 H 2.118737 4.261009 4.330079 9.797715 5.699552 36 H 3.489918 1.080586 2.214890 6.603706 2.938923 37 H 4.826184 2.738210 2.728271 4.581822 2.162382 38 H 6.863467 5.067061 4.646696 2.673227 3.406842 39 H 6.182877 5.881432 4.632026 2.674418 3.407154 40 H 3.778455 4.032853 2.685236 4.591848 2.151397 41 H 4.886263 7.128789 6.269241 9.755601 6.899046 42 H 7.638088 10.050612 9.624048 13.922550 10.612539 43 H 6.513909 8.773873 8.661447 13.618663 9.866635 44 H 3.379837 5.135991 5.003893 9.876003 6.124075 45 H 2.551910 3.918830 3.530726 8.121780 4.475399 46 H 2.763979 4.793458 4.183916 8.566036 5.079268 47 H 2.689684 4.480809 4.392785 9.428151 5.578143 48 H 3.434282 5.703986 5.399763 10.234437 6.521948 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788973 2.426822 1.400863 0.000000 25 C 2.414528 2.788912 2.410298 1.385655 0.000000 26 C 8.032240 9.073191 9.026369 7.917278 6.706591 27 C 8.697548 9.605095 9.358696 8.136152 7.051338 28 C 10.080342 10.988207 10.717690 9.473464 8.413030 29 C 10.841517 11.849035 11.704908 10.515446 9.373695 30 C 10.323871 11.431263 11.449935 10.355117 9.124470 31 C 8.970073 10.101218 10.181090 9.138493 7.876143 32 H 7.917224 8.365081 8.089121 7.319547 6.812200 33 H 9.096710 10.059790 10.113538 9.206243 8.149375 34 H 5.106736 6.000205 5.844639 4.726423 3.533597 35 H 6.800751 8.070074 8.397957 7.541055 6.166348 36 H 2.928522 4.248986 5.272020 5.286244 4.290057 37 H 1.085087 2.132822 3.388622 3.873832 3.402870 38 H 2.146999 1.084637 2.158354 3.409019 3.873519 39 H 3.873717 3.409325 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394010 2.142933 1.084233 41 H 8.249597 9.042496 8.664810 7.390230 6.406725 42 H 11.918930 12.915457 12.742527 11.532547 10.412705 43 H 11.054205 12.213805 12.315567 11.266719 10.003455 44 H 7.090843 8.248140 8.557970 7.779334 6.543242 45 H 5.418945 6.518600 6.814160 6.092901 4.902415 46 H 6.434522 7.421078 7.300052 6.144432 4.914841 47 H 6.773556 7.929205 8.084590 7.121569 5.810530 48 H 7.826557 8.928640 8.928148 7.816268 6.534866 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395957 2.380279 2.723385 2.395500 1.384939 32 H 5.626307 5.611797 6.434418 7.199634 7.211706 33 H 3.139105 3.651145 4.059765 4.058456 3.593012 34 H 3.193686 3.609097 4.993778 5.875526 5.632160 35 H 2.761126 4.038796 4.995882 5.052049 4.099009 36 H 7.294957 8.307920 9.595262 10.023947 9.208581 37 H 8.336517 9.142933 10.512573 11.159987 10.517923 38 H 10.052518 10.629915 12.015174 12.846566 12.382698 39 H 8.139615 8.173587 9.456801 10.591383 10.572996 40 H 5.885308 6.113585 7.452949 8.462802 8.305600 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411440 3.870182 3.380227 2.164331 1.084430 44 H 2.738363 3.986808 4.924686 4.980570 4.046575 45 H 3.459716 4.486823 5.711445 6.134234 5.429873 46 H 3.321294 3.651949 4.734084 5.439963 5.222891 47 H 4.004648 4.723699 5.636633 5.958200 5.404406 48 H 2.663041 3.187351 3.924803 4.234177 3.847355 31 32 33 34 35 31 C 0.000000 32 H 6.474733 0.000000 33 H 3.096643 4.161173 0.000000 34 H 4.431781 5.006265 4.955065 0.000000 35 H 2.827929 7.117711 4.774109 3.479571 0.000000 36 H 7.848876 8.734544 8.544509 5.221370 5.204331 37 H 9.140924 8.379616 9.278415 5.636647 6.814500 38 H 11.036701 9.124242 10.903816 7.024763 8.939320 39 H 9.433605 7.367316 9.477132 5.013457 8.079083 40 H 7.116506 6.442533 7.556001 2.745183 5.623869 41 H 3.368759 5.269156 4.209925 3.169421 4.519594 42 H 3.389588 7.981355 4.825470 6.929591 6.059129 43 H 2.135596 8.002021 4.102810 6.553201 4.570973 44 H 2.802977 5.152989 2.684234 3.639716 2.561258 45 H 4.102922 4.594126 3.789909 2.552692 3.023439 46 H 4.246936 7.399135 6.235517 2.645290 3.062039 47 H 4.425975 8.583118 6.822672 3.878723 2.513590 48 H 3.064516 7.871961 5.722043 3.742020 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306248 0.000000 38 H 4.708680 2.457353 0.000000 39 H 6.300843 4.958543 4.304358 0.000000 40 H 4.762376 4.299319 4.957738 2.473262 0.000000 41 H 8.205808 8.805895 10.089063 7.325682 5.423866 42 H 11.086976 12.243168 13.918257 11.567081 9.481700 43 H 9.720077 11.164938 13.133943 11.536932 9.226444 44 H 6.026924 7.105280 9.057704 8.292741 6.097815 45 H 4.824237 5.524291 7.339399 6.662786 4.587182 46 H 5.804912 6.869985 8.446140 6.371965 4.036482 47 H 5.371506 6.958579 8.857950 7.541244 5.154868 48 H 6.700667 8.106391 9.918054 8.081843 5.697022 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953017 2.522813 0.000000 44 H 4.472758 5.980396 4.525143 0.000000 45 H 4.562840 7.193157 6.080594 1.772827 0.000000 46 H 3.490855 6.395503 6.058337 4.762404 4.401565 47 H 4.892013 6.872576 5.984581 4.908072 4.821360 48 H 3.550090 5.131430 4.545192 4.413757 4.734835 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305669 0.0724291 0.0656209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9869193916 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2285. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 1351 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2285. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3130 1504. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 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 -0.000000044 0.000000059 -0.000000175 2 9 0.000000242 0.000000686 0.000000403 3 9 0.000000132 0.000000840 0.000000153 4 8 0.000000033 0.000000175 -0.000000062 5 7 0.000000340 -0.000000022 0.000000578 6 7 0.000000082 -0.000000152 0.000000359 7 7 0.000000522 -0.000000002 0.000000783 8 7 -0.000000159 -0.000000095 -0.000000231 9 7 -0.000000446 -0.000001496 -0.000000801 10 6 0.000000270 -0.000000273 0.000000689 11 6 0.000000215 -0.000000001 0.000000713 12 6 0.000000126 0.000000137 0.000000364 13 6 -0.000000011 0.000000303 0.000000023 14 6 -0.000000002 0.000000331 -0.000000083 15 6 -0.000000073 0.000000537 -0.000000272 16 6 -0.000000002 0.000000074 -0.000000006 17 6 -0.000000161 -0.000000294 -0.000000168 18 6 -0.000000064 -0.000000264 -0.000000484 19 6 -0.000000421 -0.000001265 -0.000000715 20 6 -0.000000176 -0.000000614 -0.000000397 21 6 -0.000000195 -0.000000837 -0.000000343 22 6 -0.000000227 -0.000001104 -0.000000540 23 6 -0.000000298 -0.000001069 -0.000000636 24 6 -0.000000277 -0.000000829 -0.000000429 25 6 -0.000000272 -0.000000571 -0.000000477 26 6 0.000000110 0.000000513 0.000000220 27 6 0.000000050 0.000000594 0.000000179 28 6 0.000000139 0.000000791 0.000000281 29 6 0.000000232 0.000001010 0.000000343 30 6 0.000000211 0.000000979 0.000000435 31 6 0.000000206 0.000000694 0.000000414 32 1 0.000000292 -0.000000420 0.000000643 33 1 0.000000353 0.000000331 0.000000717 34 1 -0.000000056 -0.000000092 0.000000001 35 1 0.000000040 0.000000454 0.000000068 36 1 -0.000000191 -0.000000386 -0.000000284 37 1 -0.000000216 -0.000000836 -0.000000336 38 1 -0.000000297 -0.000001252 -0.000000537 39 1 -0.000000344 -0.000000804 -0.000000643 40 1 -0.000000219 -0.000000389 -0.000000468 41 1 0.000000038 0.000000425 0.000000023 42 1 0.000000240 0.000001191 0.000000420 43 1 0.000000293 0.000001115 0.000000524 44 1 0.000000221 0.000000238 0.000000485 45 1 0.000000178 -0.000000102 0.000000252 46 1 -0.000000176 0.000000410 -0.000000386 47 1 -0.000000168 0.000000559 -0.000000391 48 1 -0.000000072 0.000000723 -0.000000204 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001496 RMS 0.000000480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000154 RMS 0.000000041 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= 1.05D-11 DEPred=-1.33D-11 R=-7.86D-01 Trust test=-7.86D-01 RLast= 8.32D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 0 0 0 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00201 0.00315 0.00331 0.00413 0.00706 Eigenvalues --- 0.00871 0.00953 0.01292 0.01436 0.01649 Eigenvalues --- 0.01805 0.01911 0.02038 0.02073 0.02078 Eigenvalues --- 0.02139 0.02149 0.02168 0.02185 0.02193 Eigenvalues --- 0.02202 0.02211 0.02219 0.02236 0.02241 Eigenvalues --- 0.02258 0.02262 0.02276 0.02293 0.02397 Eigenvalues --- 0.02443 0.02499 0.03197 0.04539 0.04770 Eigenvalues --- 0.04884 0.05022 0.05425 0.05539 0.05596 Eigenvalues --- 0.05747 0.05899 0.06397 0.06723 0.07345 Eigenvalues --- 0.07398 0.08513 0.08624 0.09800 0.12690 Eigenvalues --- 0.14962 0.15371 0.15765 0.15890 0.15955 Eigenvalues --- 0.15982 0.16001 0.16001 0.16009 0.16011 Eigenvalues --- 0.16025 0.16058 0.16139 0.16897 0.18067 Eigenvalues --- 0.19071 0.19434 0.20711 0.21633 0.22098 Eigenvalues --- 0.22192 0.22866 0.23087 0.23475 0.23819 Eigenvalues --- 0.24252 0.24520 0.24791 0.24910 0.25006 Eigenvalues --- 0.25090 0.25354 0.25737 0.26195 0.26690 Eigenvalues --- 0.27480 0.28407 0.29528 0.29889 0.30697 Eigenvalues --- 0.32485 0.33475 0.34460 0.34502 0.34553 Eigenvalues --- 0.34693 0.34698 0.34812 0.34941 0.35344 Eigenvalues --- 0.35419 0.35453 0.35477 0.35495 0.35527 Eigenvalues --- 0.35667 0.35896 0.35985 0.36476 0.36859 Eigenvalues --- 0.39659 0.40819 0.41389 0.42067 0.42446 Eigenvalues --- 0.42955 0.43900 0.45502 0.45731 0.46757 Eigenvalues --- 0.46887 0.46973 0.47309 0.47686 0.47798 Eigenvalues --- 0.48091 0.48609 0.49330 0.51188 0.51853 Eigenvalues --- 0.52715 0.54026 0.54337 0.56607 0.59541 Eigenvalues --- 0.62503 0.68077 1.26533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-3.46286826D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01024503D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002556 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 -0.00000 0.00000 -0.00000 -0.00000 3.27903 R2 3.23777 0.00000 0.00000 0.00000 0.00000 3.23777 R3 2.55707 -0.00000 0.00000 -0.00000 -0.00000 2.55707 R4 2.53667 0.00000 0.00000 0.00000 0.00000 2.53667 R5 2.64916 0.00000 0.00000 0.00000 0.00000 2.64916 R6 1.84578 0.00000 0.00000 -0.00000 -0.00000 1.84578 R7 2.54818 -0.00000 0.00000 -0.00000 -0.00000 2.54818 R8 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R9 2.72919 0.00000 0.00000 0.00000 0.00000 2.72919 R10 2.49586 -0.00000 0.00000 0.00000 0.00000 2.49586 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49618 0.00000 0.00000 0.00000 0.00000 2.49618 R13 2.46433 -0.00000 0.00000 -0.00000 -0.00000 2.46433 R14 2.60306 -0.00000 0.00000 -0.00000 -0.00000 2.60306 R15 2.19649 -0.00000 0.00000 0.00000 0.00000 2.19649 R16 2.04433 0.00000 0.00000 0.00000 0.00000 2.04433 R17 2.04313 0.00000 0.00000 -0.00000 -0.00000 2.04313 R18 2.93360 -0.00000 0.00000 0.00000 0.00000 2.93360 R19 2.06229 0.00000 0.00000 -0.00000 -0.00000 2.06229 R20 2.06255 -0.00000 0.00000 -0.00000 -0.00000 2.06255 R21 2.95554 -0.00000 0.00000 -0.00000 -0.00000 2.95554 R22 2.87914 -0.00000 0.00000 -0.00000 -0.00000 2.87914 R23 2.89676 -0.00000 0.00000 0.00000 0.00000 2.89676 R24 2.84058 -0.00000 0.00000 0.00000 0.00000 2.84058 R25 2.06661 0.00000 0.00000 0.00000 0.00000 2.06661 R26 2.06442 -0.00000 0.00000 -0.00000 -0.00000 2.06442 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06500 -0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59094 0.00000 0.00000 0.00000 0.00000 2.59095 R30 2.04201 0.00000 0.00000 -0.00000 -0.00000 2.04201 R31 2.77577 0.00000 0.00000 0.00000 0.00000 2.77577 R32 2.70034 -0.00000 0.00000 -0.00000 -0.00000 2.70034 R33 2.64985 0.00000 0.00000 0.00000 0.00000 2.64985 R34 2.64868 -0.00000 0.00000 -0.00000 -0.00000 2.64868 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05052 0.00000 0.00000 -0.00000 -0.00000 2.05052 R37 2.64918 -0.00000 0.00000 0.00000 0.00000 2.64918 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64725 -0.00000 0.00000 -0.00000 -0.00000 2.64725 R40 2.61851 0.00000 0.00000 0.00000 0.00000 2.61851 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 2.63625 -0.00000 0.00000 -0.00000 -0.00000 2.63625 R44 2.63798 -0.00000 0.00000 -0.00000 -0.00000 2.63798 R45 2.61936 -0.00000 0.00000 -0.00000 -0.00000 2.61936 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61876 0.00000 0.00000 0.00000 0.00000 2.61876 R48 2.62818 0.00000 0.00000 0.00000 0.00000 2.62818 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61715 0.00000 0.00000 0.00000 0.00000 2.61715 R51 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56465 -0.00000 0.00000 0.00000 0.00000 1.56465 A2 1.85758 0.00000 0.00000 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0.00000 0.01441 D103 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D104 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D105 -0.01260 0.00000 0.00000 -0.00000 -0.00000 -0.01260 D106 3.12606 0.00000 0.00000 0.00000 0.00000 3.12607 D107 -3.13848 -0.00000 0.00000 -0.00000 -0.00000 -3.13848 D108 0.00019 0.00000 0.00000 -0.00000 -0.00000 0.00019 D109 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D110 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D111 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D112 -3.14090 -0.00000 0.00000 -0.00000 -0.00000 -3.14090 D113 -3.14117 -0.00000 0.00000 -0.00000 -0.00000 -3.14117 D114 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D115 0.00026 -0.00000 0.00000 0.00000 0.00000 0.00026 D116 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D117 0.00007 -0.00000 0.00000 -0.00000 -0.00000 0.00007 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D120 0.00106 -0.00000 0.00000 0.00000 0.00000 0.00106 D121 3.13842 0.00000 0.00000 0.00000 0.00000 3.13842 D122 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D123 -0.00389 -0.00000 0.00000 0.00000 0.00000 -0.00389 D124 3.14058 -0.00000 0.00000 -0.00000 -0.00000 3.14058 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=-1.426353D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963929 7.975235 6.692538 2 9 0 -2.001262 10.812196 2.800646 3 9 0 2.380787 9.369808 -0.041612 4 8 0 1.081694 8.427957 4.472777 5 7 0 1.113063 11.199951 5.092889 6 7 0 2.115472 10.928005 5.952834 7 7 0 2.702498 12.609287 4.559577 8 7 0 -0.488441 7.381190 6.490048 9 7 0 3.763521 4.213866 11.973991 10 6 0 3.041952 11.797872 5.593185 11 6 0 1.480435 12.199210 4.271079 12 6 0 -0.110829 10.433501 5.113687 13 6 0 -0.055748 9.193711 4.181044 14 6 0 -1.351872 8.340595 4.376922 15 6 0 -1.362352 7.116077 3.454840 16 6 0 -1.474214 7.892842 5.806631 17 6 0 -2.183560 7.277737 8.049043 18 6 0 -0.863939 7.032998 7.768804 19 6 0 2.979741 4.694533 11.262892 20 6 0 0.123598 6.439556 8.679948 21 6 0 -0.114774 6.363648 10.059694 22 6 0 0.815692 5.790160 10.909669 23 6 0 2.015253 5.284744 10.389202 24 6 0 2.268879 5.362436 9.013683 25 6 0 1.328765 5.935267 8.172202 26 6 0 0.065413 9.648017 2.731832 27 6 0 1.181925 9.294127 1.974003 28 6 0 1.294464 9.726220 0.661786 29 6 0 0.328216 10.510800 0.052514 30 6 0 -0.790364 10.871020 0.796337 31 6 0 -0.900857 10.438657 2.107409 32 1 0 3.995472 11.851801 6.101326 33 1 0 0.834204 12.593222 3.499012 34 1 0 0.907116 7.988422 5.327387 35 1 0 -2.211778 8.973383 4.140055 36 1 0 -2.733603 7.070141 8.955698 37 1 0 -1.028479 6.771450 10.479521 38 1 0 0.624278 5.738270 11.976021 39 1 0 3.197560 4.971627 8.611800 40 1 0 1.519909 5.989500 7.106329 41 1 0 1.956951 8.682329 2.418509 42 1 0 0.450732 10.829925 -0.976326 43 1 0 -1.578966 11.482783 0.372260 44 1 0 -0.940221 11.085500 4.834442 45 1 0 -0.254946 10.108842 6.145721 46 1 0 -0.479323 6.499205 3.636942 47 1 0 -2.254902 6.511471 3.634827 48 1 0 -1.362592 7.423915 2.406345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911405 0.000000 3 F 8.709742 5.418604 0.000000 4 O 4.636741 4.240900 4.791079 0.000000 5 N 5.438707 3.886354 5.596396 2.840681 0.000000 6 N 5.921683 5.186251 6.199335 3.083748 1.348438 7 N 7.624459 5.333735 5.636369 4.485316 2.190196 8 N 2.553808 5.260430 7.406055 2.762323 4.370332 9 N 9.343459 12.685462 13.148019 9.012157 10.157749 10 C 7.203593 5.848404 6.171188 4.056384 2.080486 11 C 6.592253 4.025940 5.235976 3.797634 1.344936 12 C 4.083629 3.011196 5.823804 2.419727 1.444226 13 C 4.031105 2.882710 4.878374 1.401878 2.494510 14 C 2.845047 3.002527 5.874986 2.437019 3.842451 15 C 3.712935 3.807555 5.596031 2.954757 5.048654 16 C 1.735187 4.223310 7.158519 2.932265 4.259154 17 C 1.713355 6.330190 9.522013 4.977406 5.915262 18 C 2.540889 6.344953 8.774481 4.073720 5.332218 19 C 8.184030 11.569174 12.247806 7.977888 9.158269 20 C 3.980067 7.628972 9.473484 4.750997 6.042135 21 C 4.696024 8.720217 10.830568 6.075076 7.040352 22 C 6.069949 9.945468 11.627294 6.961487 7.949163 23 C 6.759906 10.211332 11.208177 6.764274 7.990904 24 C 6.292592 9.302462 9.903025 5.605948 7.126367 25 C 4.977761 7.982927 8.964907 4.467694 6.102916 26 C 5.259497 2.373014 3.623582 2.356324 3.013413 27 C 6.418112 3.622230 2.346423 2.646539 3.655730 28 C 7.587478 4.076257 1.342347 4.031676 4.673271 29 C 7.833085 3.615181 2.350270 4.944157 5.147456 30 C 6.919186 2.342432 3.607214 4.794723 4.710795 31 C 5.598939 1.353145 4.065700 3.683530 3.680833 32 H 7.988152 6.923589 6.819324 4.781734 3.122521 33 H 6.778660 3.420472 5.031733 4.284728 2.135278 34 H 4.104729 4.776692 5.736383 0.976743 3.226658 35 H 2.842042 2.284637 6.223756 3.354870 4.113400 36 H 2.448293 7.240439 10.601747 6.041253 6.839112 37 H 4.419989 8.731497 11.360844 6.578587 7.294766 38 H 6.767159 10.808593 12.676627 7.983878 8.800362 39 H 7.118229 9.742151 9.741286 5.792635 7.451166 40 H 4.921298 7.361790 7.953657 3.615758 5.600738 41 H 6.556094 4.511077 2.589297 2.247398 3.768671 42 H 8.866828 4.503122 2.594368 5.988346 6.116451 43 H 7.359818 2.554423 4.507282 5.764140 5.441631 44 H 4.149899 2.310158 6.143988 3.358791 2.072647 45 H 3.491401 3.838470 6.765822 2.722264 2.042161 46 H 4.205781 4.649471 5.472874 2.618297 5.172281 47 H 3.463369 4.388215 6.570838 3.938015 5.954073 48 H 4.608653 3.470421 4.877692 3.354516 5.254030 6 7 8 9 10 6 N 0.000000 7 N 2.261078 0.000000 8 N 4.432703 6.421979 0.000000 9 N 9.167882 11.250885 7.627893 0.000000 10 C 1.320751 1.357191 5.724956 9.937430 0.000000 11 C 2.201712 1.320922 5.658057 11.327535 2.085035 12 C 2.430045 3.599430 3.369505 10.037840 3.468639 13 C 3.295635 4.406515 2.967146 10.005783 4.286204 14 C 4.604418 5.890078 2.476141 10.045526 5.721691 15 C 5.732890 6.922341 3.169620 10.357284 6.774188 16 C 4.703130 6.422221 1.304069 8.888479 5.974159 17 C 6.016662 8.029656 2.305341 7.756307 7.332724 18 C 5.229313 7.356196 1.377481 6.858899 6.534014 19 C 8.234067 10.375675 6.482781 1.162331 9.088833 20 C 5.617018 7.854539 2.461083 5.390125 6.837870 21 C 6.532507 8.786144 3.730602 4.829831 7.710086 22 C 7.256521 9.507061 4.874955 3.508159 8.325494 23 C 7.178983 9.386467 5.085958 2.591288 8.153327 24 C 6.353573 8.517273 4.248165 3.509501 7.328867 25 C 5.520139 7.712376 2.867503 4.831652 6.629968 26 C 4.026905 4.366233 4.423737 11.341230 4.654997 27 C 4.401382 4.470752 5.181131 11.509712 4.777752 28 C 5.487580 5.048506 6.530433 12.823739 5.627091 29 C 6.179169 5.509491 7.204390 13.913099 6.302377 30 C 5.919171 5.420667 6.684939 13.783886 6.209303 31 C 4.911720 4.869182 5.359638 12.563992 5.435425 32 H 2.099964 2.150013 6.343733 9.637430 1.081812 33 H 3.230454 2.148390 6.153126 12.272725 3.145201 34 H 3.239206 5.016506 1.915226 8.159881 4.374938 35 H 5.082500 6.127472 3.320759 10.942018 6.139300 36 H 6.885770 8.919598 3.349169 7.712394 8.186268 37 H 6.903062 9.112972 4.071771 5.633644 8.106146 38 H 8.089239 10.321508 5.833800 3.489793 9.127131 39 H 6.612069 8.660222 4.888192 3.492684 7.465512 40 H 5.106279 7.190692 2.519935 5.646309 6.192206 41 H 4.190423 4.534426 4.924462 10.702247 4.578472 42 H 7.127008 6.235608 8.277836 14.915010 7.128100 43 H 6.715612 6.093732 7.445780 14.696240 6.979270 44 H 3.257739 3.958142 4.082530 10.968942 4.115929 45 H 2.515375 4.185040 2.759197 9.212358 3.745352 46 H 5.631216 6.950421 2.986334 9.629688 6.655985 47 H 6.631675 7.912923 3.468298 10.537650 7.735495 48 H 6.078911 6.931772 4.176433 11.319068 6.977640 11 12 13 14 15 11 C 0.000000 12 C 2.521872 0.000000 13 C 3.376535 1.552397 0.000000 14 C 4.787700 2.542295 1.564005 0.000000 15 C 5.880979 3.914509 2.559521 1.532902 0.000000 16 C 5.443590 2.965457 2.519293 1.503169 2.479273 17 C 7.205468 4.782403 4.812480 3.912269 4.669820 18 C 6.664827 4.379525 4.265428 3.667799 4.343455 19 C 10.365980 8.961032 8.922408 8.914775 9.256528 20 C 7.379211 5.359550 5.278038 4.930213 5.474256 21 C 8.372965 6.405209 6.524666 6.142689 6.763630 22 C 9.251415 7.484148 7.590650 7.340288 7.878858 23 C 9.248097 7.672091 7.623011 7.538121 7.927633 24 C 8.357955 6.825590 6.590672 6.593847 6.867447 25 C 7.380972 5.626816 5.335136 5.232166 5.557870 26 C 3.298507 2.514215 1.523577 2.534634 2.995325 27 C 3.715531 3.581480 2.532380 3.619858 3.661984 28 C 4.379184 4.721707 3.806811 4.767104 4.655391 29 C 4.687710 5.080768 4.350507 5.121815 5.094898 30 C 4.358261 4.392345 3.848281 4.420286 4.636206 31 C 3.667637 3.108356 2.562042 3.123455 3.614981 32 H 3.129842 4.455190 5.212035 6.625423 7.624779 33 H 1.081178 2.857386 3.579644 4.861531 5.901349 34 H 4.378951 2.657121 1.921961 2.475972 3.068860 35 H 4.904647 2.737497 2.167646 1.093602 2.154212 36 H 8.124723 5.740399 5.871779 4.948578 5.669381 37 H 8.619743 6.560859 6.817944 6.309398 7.041049 38 H 10.091723 8.347287 8.553606 8.271854 8.857515 39 H 8.603972 7.281092 6.931205 7.069757 7.210111 40 H 6.826471 5.136057 4.615946 4.606999 4.786437 41 H 4.003440 3.821819 2.723783 3.860112 3.813777 42 H 5.520008 6.128683 5.434352 6.172796 6.059305 43 H 5.007393 5.073218 4.697539 5.095315 5.349517 44 H 2.723473 1.091316 2.188170 2.813056 4.223484 45 H 3.300829 1.091452 2.176489 2.731043 4.174186 46 H 6.060762 4.218441 2.781335 2.167862 1.092443 47 H 6.834321 4.708121 3.511275 2.170683 1.092973 48 H 5.862037 4.237242 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735482 6.607681 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719646 3.026244 2.501491 3.716134 1.402242 22 C 5.975445 4.403587 3.772379 2.451178 2.423296 23 C 6.322857 5.203691 4.267626 1.428957 2.798839 24 C 5.540657 4.941975 3.762320 2.451604 2.423591 25 C 4.157489 3.762157 2.485095 3.717191 1.401621 26 C 3.860761 6.240901 5.750922 10.286364 6.758528 27 C 4.869056 7.231766 6.548128 10.520070 7.364668 28 C 6.123420 8.524276 7.900750 11.855019 8.744371 29 C 6.573607 8.983663 8.547366 12.904733 9.541987 30 C 5.868580 8.213064 7.959341 12.724443 9.089803 31 C 4.527047 6.851260 6.606911 11.483766 7.761481 32 H 6.758525 7.930707 7.043808 8.882565 7.136743 33 H 5.722540 7.619978 7.213245 11.281420 8.075560 34 H 2.430955 4.179087 3.163856 7.097584 3.775255 35 H 2.118737 4.261009 4.330079 9.797716 5.699552 36 H 3.489918 1.080586 2.214891 6.603708 2.938924 37 H 4.826189 2.738204 2.728272 4.581821 2.162382 38 H 6.863470 5.067057 4.646696 2.673227 3.406842 39 H 6.182875 5.881436 4.632027 2.674419 3.407154 40 H 3.778452 4.032859 2.685236 4.591847 2.151397 41 H 4.886261 7.128788 6.269239 9.755600 6.899046 42 H 7.638087 10.050613 9.624049 13.922550 10.612540 43 H 6.513910 8.773878 8.661449 13.618664 9.866638 44 H 3.379847 5.136011 5.003905 9.876008 6.124086 45 H 2.551911 3.918844 3.530734 8.121784 4.475406 46 H 2.763978 4.793451 4.183915 8.566042 5.079270 47 H 2.689683 4.480799 4.392782 9.428156 5.578144 48 H 3.434282 5.703981 5.399762 10.234442 6.521949 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426822 1.400862 0.000000 25 C 2.414528 2.788911 2.410298 1.385655 0.000000 26 C 8.032254 9.073202 9.026369 7.917266 6.706578 27 C 8.697559 9.605105 9.358695 8.136139 7.051324 28 C 10.080353 10.988216 10.717690 9.473451 8.413017 29 C 10.841529 11.849046 11.704908 10.515435 9.373683 30 C 10.323885 11.431274 11.449935 10.355106 9.124459 31 C 8.970087 10.101230 10.181091 9.138482 7.876132 32 H 7.917236 8.365086 8.089091 7.319481 6.812138 33 H 9.096741 10.059813 10.113528 9.206201 8.149335 34 H 5.106748 6.000215 5.844639 4.726412 3.533582 35 H 6.800755 8.070078 8.397958 7.541052 6.166345 36 H 2.928516 4.248983 5.272022 5.286251 4.290064 37 H 1.085087 2.132821 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158354 3.409018 3.873519 39 H 3.873716 3.409325 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394009 2.142933 1.084233 41 H 8.249608 9.042505 8.664809 7.390216 6.406711 42 H 11.918942 12.915468 12.742527 11.532535 10.412693 43 H 11.054219 12.213817 12.315568 11.266709 10.003445 44 H 7.090874 8.248166 8.557976 7.779321 6.543228 45 H 5.418976 6.518625 6.814166 6.092886 4.902396 46 H 6.434517 7.421075 7.300057 6.144444 4.914854 47 H 6.773546 7.929197 8.084595 7.121585 5.810547 48 H 7.826555 8.928639 8.928152 7.816277 6.534874 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395956 2.380279 2.723385 2.395500 1.384939 32 H 5.626324 5.611822 6.434449 7.199666 7.211731 33 H 3.139082 3.651108 4.059728 4.058430 3.593000 34 H 3.193685 3.609096 4.993778 5.875526 5.632160 35 H 2.761127 4.038797 4.995883 5.052050 4.099011 36 H 7.294960 8.307921 9.595262 10.023949 9.208584 37 H 8.336541 9.142955 10.512594 11.160010 10.517947 38 H 10.052536 10.629932 12.015190 12.846584 12.382716 39 H 8.139594 8.173564 9.456778 10.591362 10.572976 40 H 5.885281 6.113557 7.452922 8.462777 8.305577 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411440 3.870182 3.380227 2.164331 1.084429 44 H 2.738362 3.986807 4.924684 4.980567 4.046573 45 H 3.459715 4.486824 5.711446 6.134234 5.429871 46 H 3.321292 3.651945 4.734079 5.439958 5.222887 47 H 4.004646 4.723695 5.636629 5.958196 5.404403 48 H 2.663038 3.187347 3.924799 4.234172 3.847351 31 32 33 34 35 31 C 0.000000 32 H 6.474750 0.000000 33 H 3.096635 4.161173 0.000000 34 H 4.431781 5.006259 4.955043 0.000000 35 H 2.827930 7.117712 4.774114 3.479570 0.000000 36 H 7.848880 8.734539 8.544535 5.221371 5.204330 37 H 9.140949 8.379656 9.278475 5.636668 6.814509 38 H 11.036719 9.124267 10.903857 7.024778 8.939325 39 H 9.433586 7.367220 9.477065 5.013437 8.079077 40 H 7.116482 6.442439 7.555930 2.745149 5.623863 41 H 3.368759 5.269181 4.209885 3.169421 4.519594 42 H 3.389588 7.981389 4.825445 6.929591 6.059130 43 H 2.135596 8.002045 4.102809 6.553201 4.570975 44 H 2.802975 5.152988 2.684247 3.639717 2.561263 45 H 4.102919 4.594119 3.789915 2.552692 3.023434 46 H 4.246934 7.399140 6.235497 2.645295 3.062039 47 H 4.425973 8.583119 6.822662 3.878725 2.513589 48 H 3.064512 7.871970 5.722025 3.742022 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306231 0.000000 38 H 4.708673 2.457352 0.000000 39 H 6.300851 4.958543 4.304358 0.000000 40 H 4.762386 4.299319 4.957738 2.473261 0.000000 41 H 8.205808 8.805916 10.089079 7.325658 5.423835 42 H 11.086977 12.243190 13.918274 11.567060 9.481676 43 H 9.720082 11.164963 13.133962 11.536913 9.226422 44 H 6.026946 7.105331 9.057741 8.292714 6.097781 45 H 4.824253 5.524342 7.339436 6.662756 4.587140 46 H 5.804904 6.869976 8.446134 6.371983 4.036505 47 H 5.371493 6.958559 8.857936 7.541268 5.154899 48 H 6.700660 8.106387 9.918051 8.081854 5.697035 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953017 2.522812 0.000000 44 H 4.472758 5.980393 4.525140 0.000000 45 H 4.562843 7.193157 6.080591 1.772827 0.000000 46 H 3.490851 6.395497 6.058334 4.762408 4.401567 47 H 4.892010 6.872571 5.984578 4.908076 4.821359 48 H 3.550087 5.131424 4.545187 4.413758 4.734833 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305668 0.0724291 0.0656209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9870035066 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2292. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2269 259. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2292. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 1614 1398. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 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 -0.000000067 0.000000032 -0.000000032 2 9 0.000000208 0.000000695 0.000000389 3 9 0.000000089 0.000000867 0.000000178 4 8 0.000000003 0.000000120 -0.000000175 5 7 0.000000134 0.000000011 0.000000426 6 7 0.000000281 -0.000000217 0.000000661 7 7 0.000000160 -0.000000008 0.000000691 8 7 -0.000000141 -0.000000089 -0.000000264 9 7 -0.000000437 -0.000001496 -0.000000793 10 6 0.000000285 -0.000000416 0.000000563 11 6 0.000000384 0.000000208 0.000000741 12 6 0.000000324 0.000000042 0.000000284 13 6 0.000000188 0.000000372 0.000000203 14 6 0.000000024 0.000000227 -0.000000030 15 6 -0.000000142 0.000000515 -0.000000242 16 6 -0.000000110 0.000000068 -0.000000192 17 6 -0.000000089 -0.000000192 -0.000000374 18 6 -0.000000169 -0.000000437 -0.000000047 19 6 -0.000000309 -0.000001351 -0.000000651 20 6 -0.000000217 -0.000000534 -0.000000429 21 6 -0.000000229 -0.000000805 -0.000000511 22 6 -0.000000246 -0.000001041 -0.000000522 23 6 -0.000000368 -0.000001042 -0.000000528 24 6 -0.000000386 -0.000000793 -0.000000694 25 6 -0.000000220 -0.000000608 -0.000000432 26 6 0.000000170 0.000000523 0.000000169 27 6 0.000000134 0.000000539 0.000000146 28 6 0.000000115 0.000000820 0.000000183 29 6 0.000000251 0.000001011 0.000000369 30 6 0.000000236 0.000000950 0.000000474 31 6 0.000000102 0.000000791 0.000000243 32 1 0.000000291 -0.000000427 0.000000657 33 1 0.000000392 0.000000328 0.000000809 34 1 -0.000000076 -0.000000065 0.000000044 35 1 0.000000068 0.000000504 0.000000061 36 1 -0.000000130 -0.000000413 -0.000000275 37 1 -0.000000187 -0.000000802 -0.000000326 38 1 -0.000000283 -0.000001236 -0.000000507 39 1 -0.000000317 -0.000000847 -0.000000620 40 1 -0.000000232 -0.000000426 -0.000000462 41 1 0.000000016 0.000000443 0.000000067 42 1 0.000000257 0.000001182 0.000000441 43 1 0.000000287 0.000001110 0.000000540 44 1 0.000000231 0.000000221 0.000000455 45 1 0.000000091 -0.000000032 0.000000336 46 1 -0.000000142 0.000000432 -0.000000385 47 1 -0.000000155 0.000000551 -0.000000407 48 1 -0.000000065 0.000000713 -0.000000230 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001496 RMS 0.000000481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000184 RMS 0.000000039 Search for a local minimum. Step number 79 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 79 DE= 1.55D-11 DEPred=-1.43D-11 R=-1.08D+00 Trust test=-1.08D+00 RLast= 8.41D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 0 0 0 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00205 0.00301 0.00323 0.00406 0.00714 Eigenvalues --- 0.00870 0.00957 0.01300 0.01429 0.01648 Eigenvalues --- 0.01805 0.01912 0.02038 0.02072 0.02078 Eigenvalues --- 0.02139 0.02150 0.02170 0.02185 0.02193 Eigenvalues --- 0.02202 0.02211 0.02219 0.02236 0.02241 Eigenvalues --- 0.02258 0.02262 0.02276 0.02294 0.02401 Eigenvalues --- 0.02442 0.02499 0.03202 0.04543 0.04769 Eigenvalues --- 0.04898 0.05017 0.05434 0.05545 0.05599 Eigenvalues --- 0.05752 0.05908 0.06420 0.06719 0.07342 Eigenvalues --- 0.07416 0.08512 0.08636 0.09806 0.12683 Eigenvalues --- 0.14954 0.15372 0.15823 0.15889 0.15957 Eigenvalues --- 0.15981 0.16001 0.16002 0.16009 0.16012 Eigenvalues --- 0.16025 0.16059 0.16139 0.16893 0.18140 Eigenvalues --- 0.19069 0.19447 0.20712 0.21688 0.22110 Eigenvalues --- 0.22226 0.22883 0.23082 0.23475 0.23816 Eigenvalues --- 0.24246 0.24530 0.24793 0.24914 0.25007 Eigenvalues --- 0.25089 0.25350 0.25737 0.26202 0.26681 Eigenvalues --- 0.27468 0.28405 0.29527 0.29883 0.30688 Eigenvalues --- 0.32505 0.33475 0.34459 0.34503 0.34553 Eigenvalues --- 0.34692 0.34703 0.34808 0.34943 0.35346 Eigenvalues --- 0.35419 0.35453 0.35478 0.35495 0.35528 Eigenvalues --- 0.35667 0.35896 0.35985 0.36478 0.36915 Eigenvalues --- 0.39669 0.40870 0.41368 0.42049 0.42448 Eigenvalues --- 0.42949 0.43940 0.45504 0.45771 0.46750 Eigenvalues --- 0.46889 0.46978 0.47379 0.47679 0.47840 Eigenvalues --- 0.48090 0.48617 0.49307 0.51275 0.51839 Eigenvalues --- 0.52700 0.54025 0.54352 0.56613 0.59549 Eigenvalues --- 0.62498 0.68117 1.26561 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-2.19449430D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.05009938D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001738 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 0.00000 0.00000 0.00000 0.00000 3.27903 R2 3.23777 -0.00000 0.00000 -0.00000 -0.00000 3.23777 R3 2.55707 -0.00000 0.00000 0.00000 0.00000 2.55707 R4 2.53667 -0.00000 0.00000 -0.00000 -0.00000 2.53667 R5 2.64916 -0.00000 0.00000 -0.00000 -0.00000 2.64916 R6 1.84578 0.00000 0.00000 0.00000 0.00000 1.84578 R7 2.54818 0.00000 0.00000 0.00000 0.00000 2.54818 R8 2.54156 -0.00000 0.00000 0.00000 0.00000 2.54156 R9 2.72919 -0.00000 0.00000 -0.00000 -0.00000 2.72919 R10 2.49586 -0.00000 0.00000 -0.00000 -0.00000 2.49586 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49618 -0.00000 0.00000 -0.00000 -0.00000 2.49618 R13 2.46433 -0.00000 0.00000 -0.00000 -0.00000 2.46433 R14 2.60306 0.00000 0.00000 0.00000 0.00000 2.60306 R15 2.19649 -0.00000 0.00000 -0.00000 -0.00000 2.19649 R16 2.04433 0.00000 0.00000 0.00000 0.00000 2.04433 R17 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R18 2.93360 0.00000 0.00000 -0.00000 -0.00000 2.93360 R19 2.06229 -0.00000 0.00000 0.00000 0.00000 2.06229 R20 2.06255 0.00000 0.00000 0.00000 0.00000 2.06255 R21 2.95554 0.00000 0.00000 0.00000 0.00000 2.95554 R22 2.87914 0.00000 0.00000 0.00000 0.00000 2.87914 R23 2.89676 -0.00000 0.00000 -0.00000 -0.00000 2.89676 R24 2.84058 0.00000 0.00000 -0.00000 -0.00000 2.84058 R25 2.06661 0.00000 0.00000 -0.00000 -0.00000 2.06661 R26 2.06442 0.00000 0.00000 -0.00000 -0.00000 2.06442 R27 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59095 -0.00000 0.00000 -0.00000 -0.00000 2.59094 R30 2.04201 0.00000 0.00000 0.00000 0.00000 2.04201 R31 2.77577 -0.00000 0.00000 -0.00000 -0.00000 2.77577 R32 2.70034 0.00000 0.00000 0.00000 0.00000 2.70034 R33 2.64985 -0.00000 0.00000 -0.00000 -0.00000 2.64985 R34 2.64868 -0.00000 0.00000 0.00000 0.00000 2.64868 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05052 0.00000 0.00000 0.00000 0.00000 2.05052 R37 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64725 0.00000 0.00000 0.00000 0.00000 2.64725 R40 2.61851 -0.00000 0.00000 -0.00000 -0.00000 2.61851 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 2.63625 0.00000 0.00000 -0.00000 -0.00000 2.63625 R44 2.63798 0.00000 0.00000 0.00000 0.00000 2.63798 R45 2.61936 0.00000 0.00000 0.00000 0.00000 2.61936 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61876 -0.00000 0.00000 -0.00000 -0.00000 2.61876 R48 2.62818 0.00000 0.00000 0.00000 0.00000 2.62818 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61715 -0.00000 0.00000 -0.00000 -0.00000 2.61715 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56465 0.00000 0.00000 -0.00000 -0.00000 1.56465 A2 1.85758 -0.00000 0.00000 -0.00000 -0.00000 1.85758 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.11036 0.00000 0.00000 0.00000 0.00000 2.11036 A5 2.25826 -0.00000 0.00000 -0.00000 -0.00000 2.25826 A6 1.78747 -0.00000 0.00000 -0.00000 -0.00000 1.78747 A7 1.78454 0.00000 0.00000 -0.00000 -0.00000 1.78454 A8 1.96018 0.00000 0.00000 0.00000 0.00000 1.96018 A9 2.01053 0.00000 0.00000 0.00000 0.00000 2.01053 A10 2.12142 -0.00000 0.00000 -0.00000 -0.00000 2.12142 A11 2.15121 -0.00000 0.00000 -0.00000 -0.00000 2.15121 A12 1.92827 0.00000 0.00000 0.00000 0.00000 1.92827 A13 2.14580 0.00000 0.00000 0.00000 0.00000 2.14580 A14 2.20906 -0.00000 0.00000 -0.00000 -0.00000 2.20906 A15 1.96613 0.00000 0.00000 0.00000 0.00000 1.96613 A16 1.90001 -0.00000 0.00000 -0.00000 -0.00000 1.90001 A17 1.85811 -0.00000 0.00000 0.00000 0.00000 1.85811 A18 1.92877 -0.00000 0.00000 -0.00000 -0.00000 1.92877 A19 1.91261 -0.00000 0.00000 0.00000 0.00000 1.91261 A20 1.89580 -0.00000 0.00000 -0.00000 -0.00000 1.89580 A21 1.91772 0.00000 0.00000 0.00000 0.00000 1.91772 A22 1.92664 0.00000 0.00000 -0.00000 -0.00000 1.92664 A23 1.87161 -0.00000 0.00000 0.00000 0.00000 1.87161 A24 1.90814 -0.00000 0.00000 -0.00000 -0.00000 1.90814 A25 1.91361 0.00000 0.00000 -0.00000 -0.00000 1.91361 A26 1.92589 0.00000 0.00000 -0.00000 -0.00000 1.92589 A27 1.94557 0.00000 0.00000 -0.00000 -0.00000 1.94557 A28 1.92735 -0.00000 0.00000 -0.00000 -0.00000 1.92735 A29 1.88481 -0.00000 0.00000 -0.00000 -0.00000 1.88481 A30 1.91094 0.00000 0.00000 0.00000 0.00000 1.91094 A31 1.90346 0.00000 0.00000 0.00000 0.00000 1.90346 A32 1.89059 -0.00000 0.00000 0.00000 0.00000 1.89059 A33 1.92333 -0.00000 0.00000 -0.00000 -0.00000 1.92333 A34 1.92668 0.00000 0.00000 0.00000 0.00000 1.92668 A35 1.93064 0.00000 0.00000 -0.00000 -0.00000 1.93064 A36 1.89681 0.00000 0.00000 0.00000 0.00000 1.89681 A37 1.89567 0.00000 0.00000 -0.00000 -0.00000 1.89567 A38 1.88984 -0.00000 0.00000 0.00000 0.00000 1.88984 A39 1.98237 -0.00000 0.00000 -0.00000 -0.00000 1.98237 A40 2.14282 0.00000 0.00000 0.00000 0.00000 2.14282 A41 2.15772 -0.00000 0.00000 -0.00000 -0.00000 2.15772 A42 1.92753 0.00000 0.00000 0.00000 0.00000 1.92753 A43 2.10674 0.00000 0.00000 0.00000 0.00000 2.10675 A44 2.24865 -0.00000 0.00000 -0.00000 -0.00000 2.24865 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08828 -0.00000 0.00000 -0.00000 -0.00000 2.08828 A47 2.20485 0.00000 0.00000 0.00000 0.00000 2.20485 A48 2.11523 -0.00000 0.00000 -0.00000 -0.00000 2.11523 A49 2.09293 0.00000 0.00000 -0.00000 -0.00000 2.09293 A50 2.07503 0.00000 0.00000 0.00000 0.00000 2.07503 A51 2.10856 0.00000 0.00000 -0.00000 -0.00000 2.10856 A52 2.09844 0.00000 0.00000 -0.00000 -0.00000 2.09844 A53 2.07604 -0.00000 0.00000 0.00000 0.00000 2.07604 A54 2.09029 -0.00000 0.00000 -0.00000 -0.00000 2.09029 A55 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A56 2.09297 -0.00000 0.00000 0.00000 0.00000 2.09297 A57 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A58 2.09562 -0.00000 0.00000 -0.00000 -0.00000 2.09562 A59 2.09378 -0.00000 0.00000 0.00000 0.00000 2.09378 A60 2.09023 0.00000 0.00000 0.00000 0.00000 2.09023 A61 2.09301 -0.00000 0.00000 -0.00000 -0.00000 2.09301 A62 2.09994 0.00000 0.00000 0.00000 0.00000 2.09994 A63 2.10844 -0.00000 0.00000 -0.00000 -0.00000 2.10844 A64 2.08255 0.00000 0.00000 -0.00000 -0.00000 2.08255 A65 2.09216 -0.00000 0.00000 0.00000 0.00000 2.09216 A66 2.09985 -0.00000 0.00000 -0.00000 -0.00000 2.09985 A67 2.14042 0.00000 0.00000 0.00000 0.00000 2.14042 A68 2.04281 -0.00000 0.00000 -0.00000 -0.00000 2.04281 A69 2.09460 -0.00000 0.00000 -0.00000 -0.00000 2.09460 A70 2.08652 -0.00000 0.00000 -0.00000 -0.00000 2.08652 A71 2.10207 0.00000 0.00000 0.00000 0.00000 2.10207 A72 2.07032 0.00000 0.00000 0.00000 0.00000 2.07032 A73 2.07626 -0.00000 0.00000 -0.00000 -0.00000 2.07625 A74 2.13661 0.00000 0.00000 0.00000 0.00000 2.13661 A75 2.06268 0.00000 0.00000 0.00000 0.00000 2.06268 A76 2.10028 -0.00000 0.00000 -0.00000 -0.00000 2.10028 A77 2.12022 0.00000 0.00000 0.00000 0.00000 2.12022 A78 2.08244 0.00000 0.00000 0.00000 0.00000 2.08244 A79 2.11981 0.00000 0.00000 0.00000 0.00000 2.11981 A80 2.08094 -0.00000 0.00000 -0.00000 -0.00000 2.08094 A81 2.08299 0.00000 0.00000 0.00000 0.00000 2.08299 A82 2.05295 -0.00000 0.00000 -0.00000 -0.00000 2.05295 A83 2.14724 -0.00000 0.00000 -0.00000 -0.00000 2.14724 A84 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 A85 3.14243 -0.00000 0.00000 -0.00000 -0.00000 3.14243 D1 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D2 3.11764 0.00000 0.00000 0.00000 0.00000 3.11764 D3 0.00680 -0.00000 0.00000 -0.00000 -0.00000 0.00680 D4 -3.11241 -0.00000 0.00000 0.00000 0.00000 -3.11240 D5 1.26821 -0.00000 0.00000 -0.00000 -0.00000 1.26821 D6 -0.83759 0.00000 0.00000 -0.00000 -0.00000 -0.83759 D7 -2.93621 0.00000 0.00000 -0.00000 -0.00000 -2.93621 D8 0.00279 -0.00000 0.00000 -0.00000 -0.00000 0.00279 D9 3.11014 -0.00000 0.00000 -0.00000 -0.00000 3.11014 D10 -0.00386 0.00000 0.00000 0.00000 0.00000 -0.00386 D11 -3.13549 0.00000 0.00000 0.00000 0.00000 -3.13549 D12 -3.10744 0.00000 0.00000 0.00000 0.00000 -3.10744 D13 0.04412 0.00000 0.00000 0.00000 0.00000 0.04412 D14 -1.56807 0.00000 0.00000 0.00001 0.00001 -1.56806 D15 2.56939 0.00000 0.00000 0.00001 0.00001 2.56941 D16 0.52869 0.00000 0.00000 0.00001 0.00001 0.52870 D17 1.53180 0.00000 0.00000 0.00001 0.00001 1.53181 D18 -0.61393 0.00000 0.00000 0.00001 0.00001 -0.61391 D19 -2.65463 0.00000 0.00000 0.00001 0.00001 -2.65462 D20 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D21 3.13317 0.00000 0.00000 -0.00000 -0.00000 3.13317 D22 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D23 -3.13523 0.00000 0.00000 0.00000 0.00000 -3.13523 D24 0.00303 0.00000 0.00000 -0.00000 -0.00000 0.00303 D25 3.13421 0.00000 0.00000 -0.00000 -0.00000 3.13421 D26 -0.00791 -0.00000 0.00000 -0.00000 -0.00000 -0.00791 D27 -3.12469 -0.00000 0.00000 -0.00000 -0.00000 -3.12469 D28 0.01347 -0.00000 0.00000 0.00000 0.00000 0.01347 D29 3.14091 0.00000 0.00000 0.00000 0.00000 3.14091 D30 0.92021 0.00000 0.00000 0.00001 0.00001 0.92021 D31 3.03714 0.00000 0.00000 0.00001 0.00001 3.03715 D32 -1.13261 0.00000 0.00000 0.00001 0.00001 -1.13261 D33 3.04976 0.00000 0.00000 0.00000 0.00000 3.04977 D34 -1.11649 0.00000 0.00000 0.00000 0.00000 -1.11648 D35 0.99694 0.00000 0.00000 0.00000 0.00000 0.99695 D36 -1.14485 0.00000 0.00000 0.00000 0.00000 -1.14485 D37 0.97209 -0.00000 0.00000 0.00000 0.00000 0.97209 D38 3.08552 -0.00000 0.00000 0.00000 0.00000 3.08552 D39 -1.05116 0.00000 0.00000 0.00000 0.00000 -1.05116 D40 1.07717 0.00000 0.00000 0.00000 0.00000 1.07717 D41 3.14143 -0.00000 0.00000 0.00000 0.00000 3.14143 D42 3.12051 0.00000 0.00000 0.00000 0.00000 3.12051 D43 -1.03435 0.00000 0.00000 0.00000 0.00000 -1.03435 D44 1.02991 0.00000 0.00000 0.00000 0.00000 1.02991 D45 1.01455 -0.00000 0.00000 0.00000 0.00000 1.01455 D46 -3.14031 0.00000 0.00000 0.00000 0.00000 -3.14031 D47 -1.07605 -0.00000 0.00000 0.00000 0.00000 -1.07604 D48 -0.01355 -0.00000 0.00000 -0.00000 -0.00000 -0.01355 D49 -3.13893 -0.00000 0.00000 -0.00000 -0.00000 -3.13893 D50 2.06785 0.00000 0.00000 -0.00000 -0.00000 2.06785 D51 -1.05753 0.00000 0.00000 -0.00000 -0.00000 -1.05753 D52 -2.11265 -0.00000 0.00000 -0.00000 -0.00000 -2.11265 D53 1.04515 -0.00000 0.00000 -0.00000 -0.00000 1.04515 D54 1.00613 0.00000 0.00000 -0.00000 -0.00000 1.00613 D55 3.10147 0.00000 0.00000 -0.00000 -0.00000 3.10147 D56 -1.09034 0.00000 0.00000 -0.00000 -0.00000 -1.09035 D57 -1.13166 -0.00000 0.00000 -0.00000 -0.00000 -1.13166 D58 0.96369 -0.00000 0.00000 -0.00000 -0.00000 0.96369 D59 3.05506 0.00000 0.00000 -0.00000 -0.00000 3.05505 D60 3.08566 -0.00000 0.00000 -0.00000 -0.00000 3.08566 D61 -1.10218 -0.00000 0.00000 -0.00000 -0.00000 -1.10218 D62 0.98919 -0.00000 0.00000 -0.00000 -0.00000 0.98919 D63 2.36236 -0.00000 0.00000 -0.00001 -0.00001 2.36236 D64 -0.80628 -0.00000 0.00000 -0.00000 -0.00000 -0.80628 D65 -1.77221 -0.00000 0.00000 -0.00001 -0.00001 -1.77222 D66 1.34233 -0.00000 0.00000 -0.00000 -0.00000 1.34233 D67 0.30164 -0.00000 0.00000 -0.00001 -0.00001 0.30163 D68 -2.86700 0.00000 0.00000 -0.00000 -0.00000 -2.86700 D69 -0.01274 0.00000 0.00000 0.00000 0.00000 -0.01274 D70 -3.13907 0.00000 0.00000 -0.00000 -0.00000 -3.13907 D71 3.10414 -0.00000 0.00000 -0.00000 -0.00000 3.10414 D72 -0.02219 -0.00000 0.00000 -0.00000 -0.00000 -0.02219 D73 2.87543 -0.00000 0.00000 -0.00002 -0.00002 2.87541 D74 -0.26761 -0.00000 0.00000 -0.00002 -0.00002 -0.26763 D75 -0.28220 -0.00000 0.00000 -0.00002 -0.00002 -0.28222 D76 2.85794 -0.00000 0.00000 -0.00002 -0.00002 2.85792 D77 3.12990 0.00000 0.00000 -0.00000 -0.00000 3.12990 D78 -0.03036 -0.00000 0.00000 -0.00000 -0.00000 -0.03036 D79 -0.01026 0.00000 0.00000 -0.00000 -0.00000 -0.01026 D80 3.11267 -0.00000 0.00000 -0.00000 -0.00000 3.11267 D81 -3.13300 0.00000 0.00000 0.00000 0.00000 -3.13300 D82 0.00040 -0.00000 0.00000 0.00000 0.00000 0.00040 D83 0.00718 0.00000 0.00000 0.00000 0.00000 0.00718 D84 3.14058 -0.00000 0.00000 0.00000 0.00000 3.14058 D85 0.00622 -0.00000 0.00000 -0.00000 -0.00000 0.00622 D86 3.13849 -0.00000 0.00000 -0.00000 -0.00000 3.13849 D87 -3.11695 -0.00000 0.00000 0.00000 0.00000 -3.11695 D88 0.01532 0.00000 0.00000 0.00000 0.00000 0.01532 D89 3.13930 0.00000 0.00000 0.00000 0.00000 3.13930 D90 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D91 0.00699 0.00000 0.00000 0.00000 0.00000 0.00699 D92 -3.13128 0.00000 0.00000 0.00000 0.00000 -3.13128 D93 3.14085 0.00000 0.00000 0.00000 0.00000 3.14085 D94 0.00272 0.00000 0.00000 0.00000 0.00000 0.00273 D95 -0.00406 0.00000 0.00000 -0.00000 -0.00000 -0.00406 D96 3.14100 0.00000 0.00000 -0.00000 -0.00000 3.14099 D97 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00011 D98 -3.13346 0.00000 0.00000 -0.00000 -0.00000 -3.13346 D99 3.13801 -0.00000 0.00000 -0.00000 -0.00000 3.13801 D100 0.00466 0.00000 0.00000 -0.00000 -0.00000 0.00466 D101 -3.12612 0.00000 0.00000 0.00000 0.00000 -3.12612 D102 0.01441 -0.00000 0.00000 -0.00000 -0.00000 0.01441 D103 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D104 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D105 -0.01260 -0.00000 0.00000 0.00000 0.00000 -0.01260 D106 3.12607 -0.00000 0.00000 -0.00000 -0.00000 3.12606 D107 -3.13848 -0.00000 0.00000 0.00000 0.00000 -3.13848 D108 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D109 3.14106 -0.00000 0.00000 -0.00000 -0.00000 3.14106 D110 -0.00037 -0.00000 0.00000 0.00000 0.00000 -0.00037 D111 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D112 -3.14090 0.00000 0.00000 0.00000 0.00000 -3.14090 D113 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14117 D114 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D115 0.00026 -0.00000 0.00000 -0.00000 -0.00000 0.00026 D116 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D117 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D118 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D120 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D121 3.13842 0.00000 0.00000 -0.00000 -0.00000 3.13842 D122 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 D123 -0.00389 0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14058 0.00000 0.00000 0.00000 0.00000 3.14058 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 0.000017 0.000004 NO Predicted change in Energy=-6.763841D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963927 7.975239 6.692538 2 9 0 -2.001262 10.812191 2.800645 3 9 0 2.380796 9.369819 -0.041607 4 8 0 1.081697 8.427955 4.472778 5 7 0 1.113056 11.199953 5.092890 6 7 0 2.115476 10.928004 5.952823 7 7 0 2.702478 12.609306 4.559578 8 7 0 -0.488441 7.381183 6.490046 9 7 0 3.763516 4.213858 11.973990 10 6 0 3.041947 11.797880 5.593173 11 6 0 1.480414 12.199224 4.271088 12 6 0 -0.110830 10.433496 5.113689 13 6 0 -0.055745 9.193708 4.181044 14 6 0 -1.351869 8.340589 4.376920 15 6 0 -1.362344 7.116072 3.454838 16 6 0 -1.474213 7.892837 5.806628 17 6 0 -2.183558 7.277743 8.049044 18 6 0 -0.863939 7.032997 7.768803 19 6 0 2.979737 4.694526 11.262891 20 6 0 0.123598 6.439554 8.679948 21 6 0 -0.114762 6.363674 10.059697 22 6 0 0.815703 5.790184 10.909672 23 6 0 2.015250 5.284739 10.389201 24 6 0 2.268864 5.362405 9.013678 25 6 0 1.328752 5.935238 8.172197 26 6 0 0.065416 9.648016 2.731834 27 6 0 1.181931 9.294131 1.974006 28 6 0 1.294471 9.726227 0.661790 29 6 0 0.328222 10.510805 0.052517 30 6 0 -0.790360 10.871021 0.796339 31 6 0 -0.900855 10.438655 2.107410 32 1 0 3.995472 11.851809 6.101306 33 1 0 0.834173 12.593242 3.499033 34 1 0 0.907118 7.988418 5.327388 35 1 0 -2.211775 8.973377 4.140051 36 1 0 -2.733600 7.070150 8.955701 37 1 0 -1.028456 6.771499 10.479526 38 1 0 0.624299 5.738315 11.976027 39 1 0 3.197535 4.971574 8.611793 40 1 0 1.519886 5.989450 7.106322 41 1 0 1.956957 8.682334 2.418513 42 1 0 0.450739 10.829932 -0.976322 43 1 0 -1.578963 11.482782 0.372262 44 1 0 -0.940226 11.085491 4.834446 45 1 0 -0.254945 10.108836 6.145724 46 1 0 -0.479314 6.499202 3.636942 47 1 0 -2.254894 6.511462 3.634823 48 1 0 -1.362584 7.423909 2.406343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911400 0.000000 3 F 8.709743 5.418604 0.000000 4 O 4.636740 4.240901 4.791079 0.000000 5 N 5.438699 3.886351 5.596393 2.840687 0.000000 6 N 5.921683 5.186247 6.199316 3.083744 1.348438 7 N 7.624450 5.333726 5.636369 4.485328 2.190196 8 N 2.553808 5.260429 7.406057 2.762324 4.370337 9 N 9.343459 12.685461 13.148020 9.012156 10.157756 10 C 7.203591 5.848397 6.171170 4.056386 2.080486 11 C 6.592241 4.025932 5.235986 3.797648 1.344936 12 C 4.083620 3.011198 5.823803 2.419728 1.444226 13 C 4.031103 2.882711 4.878374 1.401877 2.494510 14 C 2.845048 3.002527 5.874987 2.437019 3.842451 15 C 3.712942 3.807556 5.596035 2.954755 5.048655 16 C 1.735187 4.223309 7.158521 2.932266 4.259155 17 C 1.713355 6.330185 9.522014 4.977405 5.915256 18 C 2.540889 6.344951 8.774483 4.073719 5.332217 19 C 8.184030 11.569174 12.247807 7.977887 9.158275 20 C 3.980067 7.628969 9.473484 4.750996 6.042136 21 C 4.696024 8.720207 10.830561 6.075067 7.040334 22 C 6.069950 9.945459 11.627287 6.961479 7.949149 23 C 6.759905 10.211331 11.208178 6.764273 7.990909 24 C 6.292590 9.302468 9.903034 5.605956 7.126390 25 C 4.977759 7.982934 8.964916 4.467704 6.102941 26 C 5.259495 2.373014 3.623582 2.356324 3.013411 27 C 6.418112 3.622230 2.346423 2.646540 3.655728 28 C 7.587479 4.076257 1.342347 4.031676 4.673268 29 C 7.833085 3.615181 2.350270 4.944157 5.147451 30 C 6.919184 2.342432 3.607214 4.794723 4.710790 31 C 5.598936 1.353145 4.065700 3.683530 3.680830 32 H 7.988153 6.923582 6.819298 4.781733 3.122521 33 H 6.778642 3.420464 5.031762 4.284748 2.135278 34 H 4.104729 4.776693 5.736383 0.976743 3.226663 35 H 2.842042 2.284635 6.223756 3.354870 4.113399 36 H 2.448293 7.240435 10.601748 6.041251 6.839104 37 H 4.419990 8.731480 11.360831 6.578572 7.294732 38 H 6.767159 10.808580 12.676617 7.983866 8.800338 39 H 7.118227 9.742162 9.741301 5.792649 7.451204 40 H 4.921296 7.361804 7.953675 3.615781 5.600782 41 H 6.556095 4.511077 2.589298 2.247397 3.768670 42 H 8.866828 4.503122 2.594367 5.988346 6.116447 43 H 7.359815 2.554423 4.507282 5.764140 5.441626 44 H 4.149885 2.310159 6.143990 3.358791 2.072646 45 H 3.491393 3.838474 6.765821 2.722264 2.042162 46 H 4.205788 4.649472 5.472878 2.618294 5.172281 47 H 3.463379 4.388217 6.570841 3.938013 5.954074 48 H 4.608658 3.470423 4.877696 3.354514 5.254031 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432711 6.421988 0.000000 9 N 9.167893 11.250905 7.627892 0.000000 10 C 1.320751 1.357191 5.724966 9.937449 0.000000 11 C 2.201712 1.320921 5.658064 11.327548 2.085035 12 C 2.430045 3.599429 3.369504 10.037838 3.468639 13 C 3.295631 4.406517 2.967147 10.005782 4.286201 14 C 4.604418 5.890079 2.476140 10.045524 5.721692 15 C 5.732886 6.922345 3.169618 10.357280 6.774186 16 C 4.703134 6.422224 1.304069 8.888479 5.974163 17 C 6.016664 8.029651 2.305341 7.756306 7.332725 18 C 5.229319 7.356200 1.377481 6.858898 6.534021 19 C 8.234077 10.375694 6.482780 1.162331 9.088852 20 C 5.617025 7.854547 2.461083 5.390125 6.837880 21 C 6.532495 8.786129 3.730599 4.829831 7.710075 22 C 7.256512 9.507052 4.874953 3.508159 8.325488 23 C 7.178993 9.386483 5.085958 2.591289 8.153343 24 C 6.353602 8.517312 4.248166 3.509500 7.328906 25 C 5.520170 7.712414 2.867505 4.831652 6.630006 26 C 4.026895 4.366232 4.423737 11.341229 4.654988 27 C 4.401367 4.470753 5.181132 11.509712 4.777739 28 C 5.487563 5.048503 6.530434 12.823739 5.627074 29 C 6.179153 5.509483 7.204390 13.913099 6.302360 30 C 5.919160 5.420657 6.684939 13.783885 6.209289 31 C 4.911712 4.869175 5.359638 12.563991 5.435414 32 H 2.099964 2.150013 6.343744 9.637455 1.081812 33 H 3.230455 2.148390 6.153131 12.272735 3.145201 34 H 3.239207 5.016518 1.915227 8.159880 4.374944 35 H 5.082500 6.127468 3.320759 10.942017 6.139299 36 H 6.885772 8.919590 3.349169 7.712393 8.186268 37 H 6.903034 9.112937 4.071766 5.633644 8.106117 38 H 8.089219 10.321485 5.833798 3.489793 9.127112 39 H 6.612113 8.660282 4.888195 3.492684 7.465570 40 H 5.106330 7.190752 2.519939 5.646309 6.192266 41 H 4.190406 4.534431 4.924464 10.702247 4.578460 42 H 7.126992 6.235599 8.277836 14.915010 7.128082 43 H 6.715602 6.093719 7.445779 14.696239 6.979256 44 H 3.257742 3.958138 4.082526 10.968939 4.115929 45 H 2.515381 4.185040 2.759196 9.212355 3.745355 46 H 5.631210 6.950426 2.986331 9.629682 6.655983 47 H 6.631673 7.912926 3.468295 10.537645 7.735494 48 H 6.078906 6.931774 4.176431 11.319064 6.977636 11 12 13 14 15 11 C 0.000000 12 C 2.521871 0.000000 13 C 3.376540 1.552397 0.000000 14 C 4.787702 2.542295 1.564006 0.000000 15 C 5.880985 3.914509 2.559521 1.532902 0.000000 16 C 5.443590 2.965455 2.519293 1.503169 2.479273 17 C 7.205458 4.782394 4.812477 3.912269 4.669824 18 C 6.664826 4.379520 4.265426 3.667799 4.343455 19 C 10.365992 8.961031 8.922407 8.914774 9.256525 20 C 7.379214 5.359545 5.278035 4.930211 5.474255 21 C 8.372946 6.405190 6.524656 6.142685 6.763632 22 C 9.251402 7.484132 7.590641 7.340285 7.878859 23 C 9.248106 7.672089 7.623010 7.538119 7.927630 24 C 8.357985 6.825601 6.590678 6.593847 6.867439 25 C 7.381002 5.626828 5.335144 5.232167 5.557863 26 C 3.298512 2.514215 1.523577 2.534635 2.995327 27 C 3.715541 3.581480 2.532380 3.619859 3.661986 28 C 4.379192 4.721706 3.806811 4.767106 4.655394 29 C 4.687712 5.080768 4.350507 5.121816 5.094901 30 C 4.358259 4.392346 3.848281 4.420287 4.636208 31 C 3.667636 3.108357 2.562043 3.123455 3.614982 32 H 3.129842 4.455190 5.212031 6.625423 7.624775 33 H 1.081178 2.857385 3.579654 4.861534 5.901359 34 H 4.378964 2.657121 1.921961 2.475972 3.068858 35 H 4.904643 2.737497 2.167647 1.093602 2.154212 36 H 8.124710 5.740389 5.871776 4.948579 5.669386 37 H 8.619706 6.560827 6.817927 6.309393 7.041054 38 H 10.091698 8.347264 8.553593 8.271850 8.857518 39 H 8.604020 7.281113 6.931218 7.069759 7.210101 40 H 6.826522 5.136085 4.615965 4.607002 4.786425 41 H 4.003454 3.821817 2.723782 3.860114 3.813779 42 H 5.520009 6.128683 5.434352 6.172797 6.059308 43 H 5.007387 5.073219 4.697539 5.095315 5.349519 44 H 2.723467 1.091316 2.188169 2.813053 4.223481 45 H 3.300827 1.091453 2.176489 2.731044 4.174187 46 H 6.060770 4.218440 2.781334 2.167862 1.092443 47 H 6.834325 4.708121 3.511275 2.170684 1.092973 48 H 5.862043 4.237242 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735481 6.607680 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719644 3.026246 2.501490 3.716134 1.402242 22 C 5.975443 4.403588 3.772379 2.451178 2.423296 23 C 6.322856 5.203690 4.267625 1.428957 2.798838 24 C 5.540657 4.941973 3.762319 2.451604 2.423591 25 C 4.157490 3.762155 2.485095 3.717191 1.401621 26 C 3.860761 6.240899 5.750921 10.286364 6.758526 27 C 4.869057 7.231766 6.548129 10.520070 7.364668 28 C 6.123421 8.524276 7.900750 11.855020 8.744370 29 C 6.573608 8.983662 8.547366 12.904732 9.541987 30 C 5.868580 8.213062 7.959340 12.724442 9.089802 31 C 4.527046 6.851257 6.606909 11.483765 7.761480 32 H 6.758532 7.930712 7.043818 8.882589 7.136758 33 H 5.722538 7.619963 7.213241 11.281430 8.075560 34 H 2.430956 4.179086 3.163856 7.097583 3.775254 35 H 2.118737 4.261010 4.330079 9.797715 5.699552 36 H 3.489918 1.080586 2.214890 6.603706 2.938923 37 H 4.826186 2.738208 2.728271 4.581821 2.162382 38 H 6.863468 5.067059 4.646696 2.673227 3.406842 39 H 6.182876 5.881434 4.632026 2.674418 3.407154 40 H 3.778454 4.032855 2.685236 4.591847 2.151397 41 H 4.886262 7.128789 6.269240 9.755599 6.899046 42 H 7.638088 10.050612 9.624049 13.922549 10.612539 43 H 6.513909 8.773875 8.661447 13.618663 9.866636 44 H 3.379840 5.135997 5.003896 9.876004 6.124078 45 H 2.551911 3.918835 3.530728 8.121781 4.475401 46 H 2.763979 4.793456 4.183916 8.566037 5.079268 47 H 2.689684 4.480806 4.392784 9.428152 5.578143 48 H 3.434282 5.703985 5.399763 10.234438 6.521948 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426822 1.400862 0.000000 25 C 2.414528 2.788912 2.410298 1.385655 0.000000 26 C 8.032245 9.073194 9.026368 7.917274 6.706586 27 C 8.697551 9.605098 9.358695 8.136147 7.051333 28 C 10.080345 10.988209 10.717690 9.473459 8.413025 29 C 10.841521 11.849039 11.704908 10.515442 9.373691 30 C 10.323876 11.431266 11.449935 10.355113 9.124466 31 C 8.970077 10.101222 10.181090 9.138489 7.876139 32 H 7.917229 8.365084 8.089112 7.319526 6.812181 33 H 9.096719 10.059797 10.113534 9.206229 8.149361 34 H 5.106739 6.000208 5.844638 4.726419 3.533591 35 H 6.800752 8.070076 8.397957 7.541054 6.166346 36 H 2.928520 4.248985 5.272020 5.286246 4.290059 37 H 1.085087 2.132821 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158354 3.409019 3.873519 39 H 3.873716 3.409324 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394010 2.142933 1.084233 41 H 8.249600 9.042499 8.664809 7.390225 6.406720 42 H 11.918933 12.915460 12.742526 11.532542 10.412701 43 H 11.054210 12.213808 12.315567 11.266715 10.003452 44 H 7.090853 8.248148 8.557971 7.779329 6.543237 45 H 5.418955 6.518608 6.814162 6.092896 4.902409 46 H 6.434520 7.421077 7.300054 6.144435 4.914845 47 H 6.773552 7.929202 8.084591 7.121573 5.810535 48 H 7.826556 8.928639 8.928149 7.816271 6.534868 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395957 2.380279 2.723385 2.395500 1.384939 32 H 5.626312 5.611804 6.434426 7.199643 7.211713 33 H 3.139098 3.651134 4.059754 4.058449 3.593008 34 H 3.193686 3.609097 4.993778 5.875527 5.632160 35 H 2.761126 4.038796 4.995882 5.052049 4.099009 36 H 7.294958 8.307920 9.595262 10.023948 9.208582 37 H 8.336524 9.142940 10.512580 11.159995 10.517931 38 H 10.052523 10.629920 12.015179 12.846572 12.382703 39 H 8.139607 8.173579 9.456793 10.591376 10.572989 40 H 5.885299 6.113575 7.452940 8.462794 8.305592 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411440 3.870182 3.380227 2.164331 1.084430 44 H 2.738363 3.986808 4.924686 4.980569 4.046575 45 H 3.459716 4.486824 5.711446 6.134234 5.429872 46 H 3.321293 3.651948 4.734082 5.439960 5.222889 47 H 4.004647 4.723698 5.636632 5.958199 5.404405 48 H 2.663040 3.187350 3.924802 4.234176 3.847354 31 32 33 34 35 31 C 0.000000 32 H 6.474738 0.000000 33 H 3.096640 4.161173 0.000000 34 H 4.431781 5.006263 4.955058 0.000000 35 H 2.827929 7.117711 4.774110 3.479570 0.000000 36 H 7.848877 8.734544 8.544517 5.221370 5.204331 37 H 9.140932 8.379631 9.278434 5.636654 6.814503 38 H 11.036707 9.124252 10.903829 7.024767 8.939321 39 H 9.433598 7.367285 9.477110 5.013450 8.079081 40 H 7.116497 6.442503 7.555978 2.745171 5.623867 41 H 3.368759 5.269163 4.209913 3.169421 4.519594 42 H 3.389588 7.981364 4.825463 6.929591 6.059129 43 H 2.135596 8.002028 4.102810 6.553201 4.570973 44 H 2.802976 5.152989 2.684237 3.639716 2.561259 45 H 4.102921 4.594124 3.789911 2.552692 3.023438 46 H 4.246935 7.399135 6.235510 2.645291 3.062039 47 H 4.425975 8.583118 6.822669 3.878723 2.513590 48 H 3.064514 7.871963 5.722037 3.742021 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306242 0.000000 38 H 4.708677 2.457353 0.000000 39 H 6.300846 4.958543 4.304358 0.000000 40 H 4.762379 4.299319 4.957738 2.473261 0.000000 41 H 8.205808 8.805902 10.089068 7.325674 5.423856 42 H 11.086977 12.243175 13.918262 11.567074 9.481692 43 H 9.720079 11.164946 13.133949 11.536925 9.226436 44 H 6.026931 7.105296 9.057715 8.292732 6.097803 45 H 4.824242 5.524307 7.339411 6.662775 4.587168 46 H 5.804910 6.869982 8.446138 6.371971 4.036489 47 H 5.371502 6.958572 8.857945 7.541251 5.154878 48 H 6.700665 8.106390 9.918053 8.081846 5.697026 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953017 2.522813 0.000000 44 H 4.472758 5.980395 4.525143 0.000000 45 H 4.562841 7.193157 6.080593 1.772827 0.000000 46 H 3.490853 6.395500 6.058336 4.762405 4.401566 47 H 4.892012 6.872575 5.984580 4.908074 4.821360 48 H 3.550089 5.131428 4.545190 4.413757 4.734835 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305669 0.0724291 0.0656209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9869661714 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1657. Iteration 1 A*A^-1 deviation from orthogonality is 2.99D-15 for 1397 612. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1657. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 1101 308. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 A.U. after 4 cycles NFock= 4 Conv=0.28D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000000042 -0.000000138 2 9 0.000000216 0.000000696 0.000000414 3 9 0.000000125 0.000000841 0.000000167 4 8 0.000000022 0.000000137 -0.000000005 5 7 0.000000216 -0.000000062 0.000000569 6 7 0.000000171 -0.000000193 0.000000378 7 7 0.000000517 -0.000000071 0.000000864 8 7 -0.000000089 -0.000000110 -0.000000257 9 7 -0.000000437 -0.000001497 -0.000000792 10 6 0.000000279 -0.000000175 0.000000619 11 6 0.000000310 0.000000070 0.000000697 12 6 0.000000127 0.000000118 0.000000363 13 6 -0.000000002 0.000000266 0.000000064 14 6 -0.000000012 0.000000368 -0.000000069 15 6 -0.000000088 0.000000532 -0.000000277 16 6 -0.000000017 0.000000091 -0.000000077 17 6 -0.000000190 -0.000000280 -0.000000197 18 6 -0.000000151 -0.000000276 -0.000000391 19 6 -0.000000394 -0.000001290 -0.000000702 20 6 -0.000000188 -0.000000610 -0.000000361 21 6 -0.000000224 -0.000000826 -0.000000349 22 6 -0.000000267 -0.000001081 -0.000000522 23 6 -0.000000286 -0.000001077 -0.000000602 24 6 -0.000000258 -0.000000837 -0.000000483 25 6 -0.000000248 -0.000000576 -0.000000505 26 6 0.000000105 0.000000525 0.000000222 27 6 0.000000071 0.000000591 0.000000153 28 6 0.000000132 0.000000810 0.000000261 29 6 0.000000216 0.000001001 0.000000367 30 6 0.000000239 0.000000969 0.000000413 31 6 0.000000220 0.000000707 0.000000390 32 1 0.000000256 -0.000000435 0.000000632 33 1 0.000000328 0.000000335 0.000000708 34 1 -0.000000044 -0.000000044 -0.000000082 35 1 0.000000041 0.000000454 0.000000066 36 1 -0.000000158 -0.000000379 -0.000000307 37 1 -0.000000194 -0.000000831 -0.000000344 38 1 -0.000000296 -0.000001245 -0.000000523 39 1 -0.000000333 -0.000000817 -0.000000647 40 1 -0.000000227 -0.000000392 -0.000000473 41 1 0.000000046 0.000000420 0.000000033 42 1 0.000000242 0.000001190 0.000000427 43 1 0.000000293 0.000001114 0.000000532 44 1 0.000000217 0.000000238 0.000000470 45 1 0.000000154 -0.000000099 0.000000279 46 1 -0.000000166 0.000000403 -0.000000383 47 1 -0.000000162 0.000000564 -0.000000390 48 1 -0.000000072 0.000000718 -0.000000212 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001497 RMS 0.000000479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000129 RMS 0.000000027 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= -9.09D-13 DEPred=-6.76D-12 R= 1.34D-01 Trust test= 1.34D-01 RLast= 5.76D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 0 0 0 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00202 0.00315 0.00325 0.00409 0.00705 Eigenvalues --- 0.00869 0.00952 0.01297 0.01436 0.01649 Eigenvalues --- 0.01805 0.01912 0.02038 0.02072 0.02078 Eigenvalues --- 0.02139 0.02149 0.02169 0.02185 0.02193 Eigenvalues --- 0.02202 0.02211 0.02219 0.02236 0.02241 Eigenvalues --- 0.02258 0.02262 0.02276 0.02293 0.02397 Eigenvalues --- 0.02443 0.02499 0.03199 0.04541 0.04771 Eigenvalues --- 0.04882 0.05022 0.05426 0.05540 0.05596 Eigenvalues --- 0.05755 0.05899 0.06402 0.06722 0.07351 Eigenvalues --- 0.07404 0.08513 0.08635 0.09804 0.12691 Eigenvalues --- 0.14956 0.15372 0.15787 0.15889 0.15956 Eigenvalues --- 0.15982 0.16001 0.16001 0.16009 0.16012 Eigenvalues --- 0.16025 0.16059 0.16136 0.16899 0.18070 Eigenvalues --- 0.19077 0.19443 0.20730 0.21636 0.22100 Eigenvalues --- 0.22200 0.22872 0.23085 0.23477 0.23818 Eigenvalues --- 0.24251 0.24531 0.24793 0.24910 0.25007 Eigenvalues --- 0.25092 0.25357 0.25738 0.26197 0.26689 Eigenvalues --- 0.27484 0.28418 0.29529 0.29897 0.30695 Eigenvalues --- 0.32502 0.33473 0.34460 0.34503 0.34553 Eigenvalues --- 0.34691 0.34698 0.34807 0.34946 0.35345 Eigenvalues --- 0.35419 0.35453 0.35478 0.35495 0.35529 Eigenvalues --- 0.35668 0.35898 0.35985 0.36474 0.36870 Eigenvalues --- 0.39664 0.40844 0.41369 0.42036 0.42450 Eigenvalues --- 0.42955 0.43912 0.45501 0.45759 0.46760 Eigenvalues --- 0.46889 0.46976 0.47332 0.47685 0.47812 Eigenvalues --- 0.48091 0.48628 0.49316 0.51216 0.51841 Eigenvalues --- 0.52712 0.54028 0.54340 0.56613 0.59553 Eigenvalues --- 0.62512 0.68086 1.26541 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-1.49038261D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.02427251D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001717 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 -0.00000 0.00000 -0.00000 -0.00000 3.27903 R2 3.23777 -0.00000 0.00000 0.00000 0.00000 3.23777 R3 2.55707 0.00000 0.00000 -0.00000 -0.00000 2.55707 R4 2.53667 0.00000 0.00000 0.00000 0.00000 2.53667 R5 2.64916 0.00000 0.00000 0.00000 0.00000 2.64916 R6 1.84578 0.00000 0.00000 -0.00000 -0.00000 1.84578 R7 2.54818 -0.00000 0.00000 -0.00000 -0.00000 2.54818 R8 2.54156 0.00000 0.00000 -0.00000 -0.00000 2.54156 R9 2.72919 0.00000 0.00000 0.00000 0.00000 2.72919 R10 2.49586 0.00000 0.00000 0.00000 0.00000 2.49586 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49618 0.00000 0.00000 0.00000 0.00000 2.49618 R13 2.46433 -0.00000 0.00000 0.00000 0.00000 2.46433 R14 2.60306 0.00000 0.00000 -0.00000 -0.00000 2.60306 R15 2.19649 -0.00000 0.00000 0.00000 0.00000 2.19649 R16 2.04433 -0.00000 0.00000 -0.00000 -0.00000 2.04433 R17 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R18 2.93360 -0.00000 0.00000 0.00000 0.00000 2.93360 R19 2.06229 0.00000 0.00000 -0.00000 -0.00000 2.06229 R20 2.06255 -0.00000 0.00000 -0.00000 -0.00000 2.06255 R21 2.95554 -0.00000 0.00000 -0.00000 -0.00000 2.95554 R22 2.87914 -0.00000 0.00000 -0.00000 -0.00000 2.87914 R23 2.89676 -0.00000 0.00000 0.00000 0.00000 2.89676 R24 2.84058 -0.00000 0.00000 0.00000 0.00000 2.84058 R25 2.06661 -0.00000 0.00000 0.00000 0.00000 2.06661 R26 2.06442 -0.00000 0.00000 0.00000 0.00000 2.06442 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06500 -0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59094 0.00000 0.00000 0.00000 0.00000 2.59095 R30 2.04201 -0.00000 0.00000 -0.00000 -0.00000 2.04201 R31 2.77577 0.00000 0.00000 0.00000 0.00000 2.77577 R32 2.70034 -0.00000 0.00000 -0.00000 -0.00000 2.70034 R33 2.64985 0.00000 0.00000 0.00000 0.00000 2.64985 R34 2.64868 0.00000 0.00000 -0.00000 -0.00000 2.64868 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05052 -0.00000 0.00000 -0.00000 -0.00000 2.05052 R37 2.64918 -0.00000 0.00000 0.00000 0.00000 2.64918 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64725 -0.00000 0.00000 -0.00000 -0.00000 2.64725 R40 2.61851 0.00000 0.00000 0.00000 0.00000 2.61851 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 2.63625 -0.00000 0.00000 0.00000 0.00000 2.63625 R44 2.63798 -0.00000 0.00000 -0.00000 -0.00000 2.63798 R45 2.61936 -0.00000 0.00000 -0.00000 -0.00000 2.61936 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61876 0.00000 0.00000 0.00000 0.00000 2.61876 R48 2.62818 -0.00000 0.00000 -0.00000 -0.00000 2.62818 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61715 0.00000 0.00000 0.00000 0.00000 2.61715 R51 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56465 0.00000 0.00000 0.00000 0.00000 1.56465 A2 1.85758 0.00000 0.00000 -0.00000 -0.00000 1.85758 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.11036 -0.00000 0.00000 -0.00000 -0.00000 2.11036 A5 2.25826 0.00000 0.00000 0.00000 0.00000 2.25826 A6 1.78747 0.00000 0.00000 0.00000 0.00000 1.78747 A7 1.78454 -0.00000 0.00000 0.00000 0.00000 1.78454 A8 1.96018 -0.00000 0.00000 0.00000 0.00000 1.96018 A9 2.01053 -0.00000 0.00000 -0.00000 -0.00000 2.01053 A10 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A11 2.15121 -0.00000 0.00000 0.00000 0.00000 2.15121 A12 1.92827 -0.00000 0.00000 -0.00000 -0.00000 1.92827 A13 2.14580 -0.00000 0.00000 -0.00000 -0.00000 2.14580 A14 2.20906 0.00000 0.00000 0.00000 0.00000 2.20906 A15 1.96613 -0.00000 0.00000 -0.00000 -0.00000 1.96613 A16 1.90001 0.00000 0.00000 0.00000 0.00000 1.90001 A17 1.85811 0.00000 0.00000 -0.00000 -0.00000 1.85811 A18 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A19 1.91261 0.00000 0.00000 -0.00000 -0.00000 1.91261 A20 1.89580 -0.00000 0.00000 0.00000 0.00000 1.89580 A21 1.91772 -0.00000 0.00000 -0.00000 -0.00000 1.91772 A22 1.92664 -0.00000 0.00000 0.00000 0.00000 1.92664 A23 1.87161 0.00000 0.00000 -0.00000 -0.00000 1.87161 A24 1.90814 0.00000 0.00000 0.00000 0.00000 1.90814 A25 1.91361 -0.00000 0.00000 0.00000 0.00000 1.91361 A26 1.92589 -0.00000 0.00000 0.00000 0.00000 1.92589 A27 1.94557 -0.00000 0.00000 0.00000 0.00000 1.94557 A28 1.92735 0.00000 0.00000 0.00000 0.00000 1.92735 A29 1.88481 0.00000 0.00000 0.00000 0.00000 1.88481 A30 1.91094 -0.00000 0.00000 -0.00000 -0.00000 1.91094 A31 1.90346 -0.00000 0.00000 -0.00000 -0.00000 1.90346 A32 1.89059 0.00000 0.00000 -0.00000 -0.00000 1.89059 A33 1.92333 0.00000 0.00000 0.00000 0.00000 1.92333 A34 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A35 1.93064 -0.00000 0.00000 -0.00000 -0.00000 1.93064 A36 1.89681 -0.00000 0.00000 -0.00000 -0.00000 1.89681 A37 1.89567 0.00000 0.00000 0.00000 0.00000 1.89567 A38 1.88984 0.00000 0.00000 -0.00000 -0.00000 1.88984 A39 1.98237 0.00000 0.00000 0.00000 0.00000 1.98237 A40 2.14282 -0.00000 0.00000 -0.00000 -0.00000 2.14282 A41 2.15772 -0.00000 0.00000 0.00000 0.00000 2.15772 A42 1.92753 -0.00000 0.00000 -0.00000 -0.00000 1.92753 A43 2.10675 0.00000 0.00000 -0.00000 -0.00000 2.10674 A44 2.24865 0.00000 0.00000 0.00000 0.00000 2.24865 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08828 -0.00000 0.00000 0.00000 0.00000 2.08828 A47 2.20485 -0.00000 0.00000 -0.00000 -0.00000 2.20485 A48 2.11523 0.00000 0.00000 0.00000 0.00000 2.11523 A49 2.09293 -0.00000 0.00000 0.00000 0.00000 2.09293 A50 2.07503 -0.00000 0.00000 -0.00000 -0.00000 2.07503 A51 2.10856 -0.00000 0.00000 0.00000 0.00000 2.10856 A52 2.09844 0.00000 0.00000 0.00000 0.00000 2.09844 A53 2.07604 0.00000 0.00000 -0.00000 -0.00000 2.07604 A54 2.09029 0.00000 0.00000 0.00000 0.00000 2.09029 A55 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A56 2.09297 -0.00000 0.00000 -0.00000 -0.00000 2.09297 A57 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09377 A58 2.09562 0.00000 0.00000 0.00000 0.00000 2.09562 A59 2.09378 0.00000 0.00000 -0.00000 -0.00000 2.09378 A60 2.09023 0.00000 0.00000 -0.00000 -0.00000 2.09023 A61 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A62 2.09994 -0.00000 0.00000 -0.00000 -0.00000 2.09994 A63 2.10844 -0.00000 0.00000 0.00000 0.00000 2.10844 A64 2.08255 -0.00000 0.00000 0.00000 0.00000 2.08255 A65 2.09216 0.00000 0.00000 -0.00000 -0.00000 2.09216 A66 2.09985 0.00000 0.00000 0.00000 0.00000 2.09985 A67 2.14042 -0.00000 0.00000 -0.00000 -0.00000 2.14042 A68 2.04281 0.00000 0.00000 0.00000 0.00000 2.04281 A69 2.09460 0.00000 0.00000 0.00000 0.00000 2.09460 A70 2.08652 0.00000 0.00000 0.00000 0.00000 2.08652 A71 2.10207 -0.00000 0.00000 -0.00000 -0.00000 2.10207 A72 2.07032 -0.00000 0.00000 -0.00000 -0.00000 2.07032 A73 2.07625 0.00000 0.00000 0.00000 0.00000 2.07626 A74 2.13661 0.00000 0.00000 -0.00000 -0.00000 2.13661 A75 2.06268 -0.00000 0.00000 0.00000 0.00000 2.06268 A76 2.10028 0.00000 0.00000 0.00000 0.00000 2.10028 A77 2.12022 -0.00000 0.00000 -0.00000 -0.00000 2.12022 A78 2.08244 -0.00000 0.00000 -0.00000 -0.00000 2.08244 A79 2.11981 -0.00000 0.00000 -0.00000 -0.00000 2.11981 A80 2.08094 0.00000 0.00000 0.00000 0.00000 2.08094 A81 2.08299 -0.00000 0.00000 -0.00000 -0.00000 2.08299 A82 2.05295 0.00000 0.00000 0.00000 0.00000 2.05295 A83 2.14724 -0.00000 0.00000 -0.00000 -0.00000 2.14724 A84 3.14101 0.00000 0.00000 -0.00000 -0.00000 3.14101 A85 3.14243 0.00000 0.00000 0.00000 0.00000 3.14243 D1 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D2 3.11764 -0.00000 0.00000 -0.00000 -0.00000 3.11764 D3 0.00680 0.00000 0.00000 0.00000 0.00000 0.00680 D4 -3.11240 0.00000 0.00000 -0.00000 -0.00000 -3.11241 D5 1.26821 0.00000 0.00000 0.00000 0.00000 1.26821 D6 -0.83759 -0.00000 0.00000 0.00000 0.00000 -0.83759 D7 -2.93621 0.00000 0.00000 0.00000 0.00000 -2.93621 D8 0.00279 0.00000 0.00000 0.00000 0.00000 0.00279 D9 3.11014 0.00000 0.00000 0.00000 0.00000 3.11014 D10 -0.00386 -0.00000 0.00000 -0.00000 -0.00000 -0.00386 D11 -3.13549 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0.00106 D121 3.13842 0.00000 0.00000 0.00000 0.00000 3.13842 D122 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D123 -0.00389 0.00000 0.00000 0.00000 0.00000 -0.00389 D124 3.14058 -0.00000 0.00000 -0.00000 -0.00000 3.14058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000102 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-6.191126D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963930 7.975234 6.692538 2 9 0 -2.001262 10.812196 2.800646 3 9 0 2.380787 9.369809 -0.041611 4 8 0 1.081694 8.427957 4.472777 5 7 0 1.113062 11.199951 5.092890 6 7 0 2.115472 10.928005 5.952834 7 7 0 2.702498 12.609287 4.559577 8 7 0 -0.488441 7.381190 6.490048 9 7 0 3.763521 4.213867 11.973991 10 6 0 3.041953 11.797872 5.593184 11 6 0 1.480435 12.199210 4.271079 12 6 0 -0.110829 10.433501 5.113687 13 6 0 -0.055748 9.193711 4.181044 14 6 0 -1.351872 8.340595 4.376922 15 6 0 -1.362352 7.116077 3.454840 16 6 0 -1.474214 7.892842 5.806630 17 6 0 -2.183561 7.277737 8.049043 18 6 0 -0.863940 7.032998 7.768804 19 6 0 2.979741 4.694533 11.262892 20 6 0 0.123598 6.439556 8.679948 21 6 0 -0.114774 6.363649 10.059694 22 6 0 0.815692 5.790160 10.909669 23 6 0 2.015253 5.284744 10.389202 24 6 0 2.268879 5.362437 9.013683 25 6 0 1.328765 5.935267 8.172202 26 6 0 0.065413 9.648017 2.731832 27 6 0 1.181925 9.294127 1.974003 28 6 0 1.294464 9.726220 0.661786 29 6 0 0.328216 10.510800 0.052514 30 6 0 -0.790364 10.871020 0.796337 31 6 0 -0.900857 10.438657 2.107409 32 1 0 3.995473 11.851800 6.101325 33 1 0 0.834203 12.593223 3.499014 34 1 0 0.907116 7.988422 5.327388 35 1 0 -2.211778 8.973384 4.140055 36 1 0 -2.733604 7.070141 8.955698 37 1 0 -1.028479 6.771451 10.479521 38 1 0 0.624279 5.738270 11.976020 39 1 0 3.197560 4.971628 8.611800 40 1 0 1.519909 5.989499 7.106329 41 1 0 1.956951 8.682329 2.418510 42 1 0 0.450733 10.829925 -0.976326 43 1 0 -1.578965 11.482783 0.372260 44 1 0 -0.940221 11.085500 4.834442 45 1 0 -0.254946 10.108841 6.145722 46 1 0 -0.479323 6.499205 3.636942 47 1 0 -2.254902 6.511470 3.634826 48 1 0 -1.362592 7.423915 2.406345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911405 0.000000 3 F 8.709742 5.418604 0.000000 4 O 4.636741 4.240900 4.791079 0.000000 5 N 5.438707 3.886354 5.596396 2.840682 0.000000 6 N 5.921684 5.186251 6.199334 3.083748 1.348438 7 N 7.624459 5.333735 5.636369 4.485316 2.190196 8 N 2.553808 5.260429 7.406055 2.762323 4.370332 9 N 9.343459 12.685461 13.148018 9.012156 10.157749 10 C 7.203593 5.848404 6.171187 4.056384 2.080486 11 C 6.592253 4.025940 5.235976 3.797634 1.344936 12 C 4.083629 3.011197 5.823804 2.419728 1.444226 13 C 4.031105 2.882710 4.878374 1.401878 2.494510 14 C 2.845048 3.002527 5.874986 2.437019 3.842451 15 C 3.712935 3.807555 5.596032 2.954756 5.048654 16 C 1.735187 4.223310 7.158519 2.932265 4.259154 17 C 1.713355 6.330190 9.522013 4.977406 5.915262 18 C 2.540889 6.344953 8.774481 4.073720 5.332218 19 C 8.184030 11.569174 12.247805 7.977887 9.158268 20 C 3.980067 7.628972 9.473483 4.750997 6.042134 21 C 4.696024 8.720217 10.830568 6.075075 7.040351 22 C 6.069949 9.945468 11.627293 6.961487 7.949162 23 C 6.759906 10.211332 11.208177 6.764274 7.990903 24 C 6.292592 9.302462 9.903025 5.605947 7.126366 25 C 4.977761 7.982927 8.964906 4.467694 6.102916 26 C 5.259497 2.373014 3.623582 2.356324 3.013413 27 C 6.418112 3.622230 2.346423 2.646539 3.655730 28 C 7.587479 4.076257 1.342347 4.031676 4.673271 29 C 7.833086 3.615181 2.350270 4.944157 5.147456 30 C 6.919187 2.342432 3.607214 4.794723 4.710795 31 C 5.598940 1.353145 4.065700 3.683530 3.680834 32 H 7.988153 6.923589 6.819322 4.781734 3.122521 33 H 6.778659 3.420472 5.031734 4.284729 2.135278 34 H 4.104729 4.776692 5.736383 0.976743 3.226658 35 H 2.842042 2.284637 6.223756 3.354870 4.113400 36 H 2.448293 7.240439 10.601747 6.041253 6.839112 37 H 4.419989 8.731497 11.360844 6.578587 7.294765 38 H 6.767159 10.808593 12.676627 7.983878 8.800361 39 H 7.118228 9.742151 9.741285 5.792634 7.451165 40 H 4.921298 7.361790 7.953657 3.615757 5.600738 41 H 6.556094 4.511077 2.589297 2.247397 3.768670 42 H 8.866829 4.503122 2.594368 5.988346 6.116451 43 H 7.359818 2.554423 4.507282 5.764140 5.441631 44 H 4.149899 2.310158 6.143988 3.358791 2.072647 45 H 3.491401 3.838471 6.765822 2.722264 2.042161 46 H 4.205781 4.649471 5.472874 2.618297 5.172280 47 H 3.463369 4.388215 6.570838 3.938014 5.954073 48 H 4.608653 3.470421 4.877693 3.354516 5.254030 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432703 6.421979 0.000000 9 N 9.167881 11.250884 7.627893 0.000000 10 C 1.320751 1.357191 5.724956 9.937429 0.000000 11 C 2.201712 1.320922 5.658057 11.327535 2.085035 12 C 2.430045 3.599430 3.369505 10.037839 3.468639 13 C 3.295635 4.406514 2.967146 10.005783 4.286203 14 C 4.604418 5.890078 2.476140 10.045526 5.721691 15 C 5.732890 6.922341 3.169620 10.357284 6.774187 16 C 4.703130 6.422221 1.304069 8.888479 5.974159 17 C 6.016663 8.029656 2.305341 7.756307 7.332725 18 C 5.229314 7.356196 1.377481 6.858899 6.534014 19 C 8.234066 10.375675 6.482781 1.162331 9.088832 20 C 5.617018 7.854538 2.461083 5.390125 6.837869 21 C 6.532507 8.786143 3.730602 4.829831 7.710085 22 C 7.256520 9.507060 4.874955 3.508159 8.325494 23 C 7.178982 9.386467 5.085958 2.591288 8.153326 24 C 6.353572 8.517272 4.248165 3.509501 7.328866 25 C 5.520139 7.712376 2.867503 4.831652 6.629968 26 C 4.026905 4.366233 4.423737 11.341229 4.654997 27 C 4.401382 4.470751 5.181131 11.509711 4.777751 28 C 5.487579 5.048505 6.530433 12.823738 5.627089 29 C 6.179168 5.509490 7.204390 13.913098 6.302376 30 C 5.919171 5.420667 6.684939 13.783885 6.209302 31 C 4.911720 4.869182 5.359638 12.563991 5.435425 32 H 2.099964 2.150013 6.343733 9.637429 1.081812 33 H 3.230454 2.148390 6.153126 12.272724 3.145201 34 H 3.239206 5.016506 1.915226 8.159881 4.374938 35 H 5.082500 6.127471 3.320759 10.942018 6.139300 36 H 6.885771 8.919598 3.349169 7.712394 8.186268 37 H 6.903062 9.112972 4.071770 5.633644 8.106146 38 H 8.089238 10.321507 5.833800 3.489793 9.127131 39 H 6.612068 8.660222 4.888192 3.492684 7.465512 40 H 5.106279 7.190692 2.519935 5.646309 6.192206 41 H 4.190422 4.534425 4.924462 10.702246 4.578470 42 H 7.127007 6.235607 8.277836 14.915009 7.128099 43 H 6.715612 6.093731 7.445780 14.696239 6.979270 44 H 3.257739 3.958141 4.082529 10.968942 4.115929 45 H 2.515376 4.185040 2.759196 9.212358 3.745352 46 H 5.631215 6.950420 2.986334 9.629688 6.655985 47 H 6.631675 7.912923 3.468297 10.537650 7.735494 48 H 6.078911 6.931772 4.176433 11.319068 6.977640 11 12 13 14 15 11 C 0.000000 12 C 2.521872 0.000000 13 C 3.376535 1.552397 0.000000 14 C 4.787700 2.542295 1.564006 0.000000 15 C 5.880979 3.914509 2.559521 1.532902 0.000000 16 C 5.443590 2.965457 2.519293 1.503169 2.479273 17 C 7.205468 4.782403 4.812480 3.912269 4.669820 18 C 6.664827 4.379525 4.265428 3.667799 4.343455 19 C 10.365980 8.961032 8.922408 8.914775 9.256528 20 C 7.379210 5.359549 5.278037 4.930212 5.474256 21 C 8.372964 6.405208 6.524666 6.142689 6.763630 22 C 9.251415 7.484147 7.590650 7.340288 7.878858 23 C 9.248096 7.672090 7.623011 7.538121 7.927633 24 C 8.357954 6.825589 6.590671 6.593846 6.867446 25 C 7.380971 5.626815 5.335136 5.232166 5.557870 26 C 3.298508 2.514215 1.523577 2.534634 2.995325 27 C 3.715531 3.581480 2.532380 3.619858 3.661984 28 C 4.379184 4.721707 3.806811 4.767105 4.655391 29 C 4.687710 5.080768 4.350507 5.121815 5.094898 30 C 4.358261 4.392345 3.848281 4.420286 4.636206 31 C 3.667638 3.108356 2.562043 3.123455 3.614981 32 H 3.129842 4.455190 5.212035 6.625423 7.624778 33 H 1.081178 2.857386 3.579645 4.861531 5.901349 34 H 4.378952 2.657121 1.921961 2.475972 3.068860 35 H 4.904646 2.737497 2.167646 1.093602 2.154212 36 H 8.124723 5.740399 5.871779 4.948578 5.669381 37 H 8.619742 6.560858 6.817944 6.309398 7.041049 38 H 10.091723 8.347286 8.553606 8.271853 8.857515 39 H 8.603971 7.281091 6.931204 7.069757 7.210110 40 H 6.826471 5.136056 4.615946 4.606998 4.786437 41 H 4.003440 3.821819 2.723783 3.860113 3.813777 42 H 5.520008 6.128683 5.434352 6.172796 6.059305 43 H 5.007393 5.073218 4.697539 5.095315 5.349517 44 H 2.723472 1.091316 2.188170 2.813056 4.223483 45 H 3.300829 1.091452 2.176489 2.731043 4.174186 46 H 6.060762 4.218441 2.781335 2.167862 1.092443 47 H 6.834321 4.708121 3.511275 2.170683 1.092973 48 H 5.862037 4.237242 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735482 6.607681 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719646 3.026244 2.501491 3.716134 1.402242 22 C 5.975445 4.403587 3.772379 2.451178 2.423296 23 C 6.322857 5.203691 4.267626 1.428957 2.798839 24 C 5.540657 4.941975 3.762320 2.451604 2.423591 25 C 4.157489 3.762157 2.485095 3.717191 1.401621 26 C 3.860761 6.240901 5.750922 10.286364 6.758527 27 C 4.869056 7.231766 6.548128 10.520070 7.364668 28 C 6.123420 8.524276 7.900750 11.855019 8.744370 29 C 6.573607 8.983663 8.547366 12.904732 9.541987 30 C 5.868580 8.213064 7.959341 12.724443 9.089803 31 C 4.527047 6.851260 6.606911 11.483765 7.761481 32 H 6.758526 7.930707 7.043808 8.882565 7.136743 33 H 5.722540 7.619977 7.213244 11.281420 8.075559 34 H 2.430955 4.179086 3.163856 7.097583 3.775255 35 H 2.118737 4.261010 4.330079 9.797716 5.699552 36 H 3.489918 1.080586 2.214891 6.603708 2.938924 37 H 4.826189 2.738204 2.728272 4.581821 2.162382 38 H 6.863470 5.067057 4.646696 2.673227 3.406842 39 H 6.182875 5.881436 4.632027 2.674419 3.407154 40 H 3.778452 4.032859 2.685236 4.591847 2.151397 41 H 4.886261 7.128788 6.269239 9.755599 6.899045 42 H 7.638087 10.050613 9.624049 13.922549 10.612539 43 H 6.513910 8.773878 8.661449 13.618663 9.866637 44 H 3.379846 5.136011 5.003905 9.876007 6.124085 45 H 2.551911 3.918844 3.530734 8.121783 4.475406 46 H 2.763979 4.793451 4.183915 8.566042 5.079270 47 H 2.689683 4.480799 4.392782 9.428156 5.578144 48 H 3.434282 5.703981 5.399762 10.234442 6.521949 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426822 1.400862 0.000000 25 C 2.414528 2.788911 2.410298 1.385655 0.000000 26 C 8.032254 9.073202 9.026369 7.917266 6.706578 27 C 8.697559 9.605105 9.358694 8.136139 7.051324 28 C 10.080353 10.988216 10.717689 9.473450 8.413016 29 C 10.841529 11.849046 11.704908 10.515434 9.373683 30 C 10.323885 11.431274 11.449935 10.355106 9.124458 31 C 8.970087 10.101230 10.181091 9.138482 7.876131 32 H 7.917236 8.365086 8.089090 7.319481 6.812138 33 H 9.096740 10.059812 10.113527 9.206201 8.149334 34 H 5.106748 6.000215 5.844639 4.726412 3.533582 35 H 6.800755 8.070078 8.397957 7.541052 6.166344 36 H 2.928516 4.248983 5.272022 5.286251 4.290064 37 H 1.085087 2.132821 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158354 3.409018 3.873519 39 H 3.873716 3.409324 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394009 2.142933 1.084233 41 H 8.249607 9.042505 8.664809 7.390216 6.406710 42 H 11.918941 12.915467 12.742526 11.532535 10.412693 43 H 11.054219 12.213816 12.315567 11.266708 10.003445 44 H 7.090874 8.248165 8.557975 7.779320 6.543228 45 H 5.418976 6.518625 6.814165 6.092885 4.902396 46 H 6.434517 7.421076 7.300057 6.144444 4.914854 47 H 6.773546 7.929197 8.084595 7.121584 5.810547 48 H 7.826555 8.928639 8.928152 7.816277 6.534874 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395956 2.380279 2.723385 2.395500 1.384939 32 H 5.626323 5.611820 6.434448 7.199664 7.211730 33 H 3.139083 3.651109 4.059729 4.058431 3.593001 34 H 3.193685 3.609096 4.993778 5.875526 5.632160 35 H 2.761127 4.038797 4.995883 5.052050 4.099011 36 H 7.294960 8.307921 9.595262 10.023949 9.208584 37 H 8.336540 9.142954 10.512594 11.160010 10.517947 38 H 10.052535 10.629932 12.015190 12.846583 12.382716 39 H 8.139593 8.173563 9.456777 10.591361 10.572976 40 H 5.885281 6.113556 7.452922 8.462777 8.305576 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411440 3.870182 3.380227 2.164331 1.084429 44 H 2.738362 3.986807 4.924684 4.980567 4.046573 45 H 3.459715 4.486824 5.711446 6.134234 5.429871 46 H 3.321291 3.651945 4.734079 5.439957 5.222887 47 H 4.004646 4.723695 5.636629 5.958196 5.404403 48 H 2.663038 3.187348 3.924799 4.234172 3.847351 31 32 33 34 35 31 C 0.000000 32 H 6.474750 0.000000 33 H 3.096635 4.161173 0.000000 34 H 4.431781 5.006258 4.955044 0.000000 35 H 2.827930 7.117712 4.774114 3.479570 0.000000 36 H 7.848880 8.734539 8.544535 5.221371 5.204330 37 H 9.140949 8.379656 9.278474 5.636667 6.814509 38 H 11.036719 9.124267 10.903856 7.024777 8.939325 39 H 9.433585 7.367220 9.477064 5.013436 8.079077 40 H 7.116482 6.442439 7.555930 2.745148 5.623863 41 H 3.368759 5.269179 4.209886 3.169421 4.519594 42 H 3.389588 7.981388 4.825446 6.929591 6.059130 43 H 2.135596 8.002044 4.102809 6.553201 4.570975 44 H 2.802975 5.152988 2.684246 3.639717 2.561262 45 H 4.102919 4.594120 3.789915 2.552692 3.023434 46 H 4.246933 7.399139 6.235497 2.645295 3.062039 47 H 4.425973 8.583119 6.822663 3.878725 2.513590 48 H 3.064512 7.871970 5.722025 3.742023 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306231 0.000000 38 H 4.708673 2.457352 0.000000 39 H 6.300851 4.958543 4.304358 0.000000 40 H 4.762386 4.299319 4.957738 2.473261 0.000000 41 H 8.205808 8.805915 10.089079 7.325657 5.423835 42 H 11.086978 12.243190 13.918274 11.567059 9.481676 43 H 9.720082 11.164963 13.133962 11.536912 9.226422 44 H 6.026945 7.105330 9.057740 8.292713 6.097780 45 H 4.824252 5.524341 7.339436 6.662755 4.587140 46 H 5.804904 6.869976 8.446134 6.371983 4.036505 47 H 5.371493 6.958559 8.857936 7.541268 5.154899 48 H 6.700660 8.106387 9.918051 8.081854 5.697035 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953017 2.522812 0.000000 44 H 4.472758 5.980393 4.525140 0.000000 45 H 4.562843 7.193157 6.080592 1.772827 0.000000 46 H 3.490850 6.395497 6.058333 4.762408 4.401567 47 H 4.892010 6.872572 5.984578 4.908076 4.821359 48 H 3.550088 5.131425 4.545187 4.413758 4.734833 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305668 0.0724292 0.0656209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9870220615 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2913. Iteration 1 A*A^-1 deviation from orthogonality is 3.66D-15 for 3009 2537. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2913. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3130 1504. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 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 -0.000000029 0.000000032 -0.000000047 2 9 0.000000204 0.000000696 0.000000400 3 9 0.000000095 0.000000864 0.000000182 4 8 0.000000006 0.000000111 -0.000000120 5 7 0.000000142 0.000000007 0.000000441 6 7 0.000000275 -0.000000271 0.000000629 7 7 0.000000206 -0.000000065 0.000000775 8 7 -0.000000069 -0.000000111 -0.000000280 9 7 -0.000000390 -0.000001525 -0.000000749 10 6 0.000000300 -0.000000298 0.000000517 11 6 0.000000385 0.000000228 0.000000703 12 6 0.000000268 0.000000069 0.000000302 13 6 0.000000148 0.000000317 0.000000185 14 6 0.000000022 0.000000264 -0.000000032 15 6 -0.000000143 0.000000516 -0.000000252 16 6 -0.000000159 0.000000097 -0.000000202 17 6 -0.000000123 -0.000000200 -0.000000363 18 6 -0.000000216 -0.000000410 -0.000000053 19 6 -0.000000528 -0.000001215 -0.000000845 20 6 -0.000000200 -0.000000549 -0.000000418 21 6 -0.000000224 -0.000000814 -0.000000434 22 6 -0.000000138 -0.000001091 -0.000000554 23 6 -0.000000283 -0.000001091 -0.000000484 24 6 -0.000000372 -0.000000823 -0.000000524 25 6 -0.000000183 -0.000000625 -0.000000448 26 6 0.000000147 0.000000533 0.000000183 27 6 0.000000136 0.000000548 0.000000135 28 6 0.000000119 0.000000825 0.000000188 29 6 0.000000235 0.000001008 0.000000382 30 6 0.000000249 0.000000950 0.000000450 31 6 0.000000128 0.000000776 0.000000262 32 1 0.000000279 -0.000000441 0.000000657 33 1 0.000000376 0.000000325 0.000000802 34 1 -0.000000068 -0.000000044 -0.000000009 35 1 0.000000064 0.000000493 0.000000062 36 1 -0.000000126 -0.000000401 -0.000000285 37 1 -0.000000188 -0.000000791 -0.000000332 38 1 -0.000000292 -0.000001215 -0.000000531 39 1 -0.000000350 -0.000000843 -0.000000639 40 1 -0.000000242 -0.000000429 -0.000000475 41 1 0.000000023 0.000000437 0.000000063 42 1 0.000000254 0.000001184 0.000000440 43 1 0.000000288 0.000001109 0.000000542 44 1 0.000000229 0.000000220 0.000000457 45 1 0.000000101 -0.000000047 0.000000334 46 1 -0.000000141 0.000000422 -0.000000383 47 1 -0.000000150 0.000000558 -0.000000403 48 1 -0.000000066 0.000000713 -0.000000229 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001525 RMS 0.000000481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000191 RMS 0.000000041 Search for a local minimum. Step number 81 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 81 DE= -1.36D-11 DEPred=-6.19D-12 R= 2.20D+00 Trust test= 2.20D+00 RLast= 5.60D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 0 0 0 1 -1 1 -1 1 0 -1 1 ITU= 0 Eigenvalues --- 0.00204 0.00297 0.00325 0.00407 0.00720 Eigenvalues --- 0.00868 0.00960 0.01303 0.01428 0.01648 Eigenvalues --- 0.01805 0.01912 0.02038 0.02072 0.02078 Eigenvalues --- 0.02139 0.02151 0.02170 0.02184 0.02193 Eigenvalues --- 0.02202 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02259 0.02262 0.02275 0.02295 0.02402 Eigenvalues --- 0.02442 0.02499 0.03203 0.04544 0.04769 Eigenvalues --- 0.04907 0.05019 0.05433 0.05546 0.05599 Eigenvalues --- 0.05746 0.05918 0.06432 0.06718 0.07342 Eigenvalues --- 0.07418 0.08510 0.08631 0.09806 0.12681 Eigenvalues --- 0.14941 0.15371 0.15819 0.15888 0.15957 Eigenvalues --- 0.15981 0.16001 0.16001 0.16009 0.16012 Eigenvalues --- 0.16026 0.16060 0.16134 0.16895 0.18182 Eigenvalues --- 0.19061 0.19447 0.20678 0.21714 0.22115 Eigenvalues --- 0.22238 0.22882 0.23079 0.23477 0.23815 Eigenvalues --- 0.24243 0.24541 0.24793 0.24909 0.25007 Eigenvalues --- 0.25093 0.25354 0.25737 0.26198 0.26681 Eigenvalues --- 0.27459 0.28419 0.29530 0.29874 0.30691 Eigenvalues --- 0.32516 0.33490 0.34459 0.34506 0.34552 Eigenvalues --- 0.34691 0.34704 0.34802 0.34943 0.35346 Eigenvalues --- 0.35419 0.35452 0.35477 0.35495 0.35530 Eigenvalues --- 0.35668 0.35898 0.35986 0.36469 0.36907 Eigenvalues --- 0.39691 0.40824 0.41345 0.42016 0.42457 Eigenvalues --- 0.42947 0.43948 0.45497 0.45793 0.46759 Eigenvalues --- 0.46898 0.46971 0.47442 0.47688 0.47828 Eigenvalues --- 0.48092 0.48633 0.49282 0.51274 0.51828 Eigenvalues --- 0.52725 0.54028 0.54348 0.56621 0.59533 Eigenvalues --- 0.62450 0.68110 1.26525 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-3.23095263D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.03765658D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002486 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 0.00000 0.00000 0.00000 0.00000 3.27903 R2 3.23777 -0.00000 0.00000 -0.00000 -0.00000 3.23777 R3 2.55707 0.00000 0.00000 0.00000 0.00000 2.55707 R4 2.53667 -0.00000 0.00000 -0.00000 -0.00000 2.53667 R5 2.64916 -0.00000 0.00000 -0.00000 -0.00000 2.64916 R6 1.84578 0.00000 0.00000 -0.00000 -0.00000 1.84578 R7 2.54818 0.00000 0.00000 0.00000 0.00000 2.54818 R8 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R9 2.72919 -0.00000 0.00000 -0.00000 -0.00000 2.72919 R10 2.49586 0.00000 0.00000 -0.00000 -0.00000 2.49586 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49618 -0.00000 0.00000 -0.00000 -0.00000 2.49618 R13 2.46433 0.00000 0.00000 0.00000 0.00000 2.46433 R14 2.60306 0.00000 0.00000 0.00000 0.00000 2.60306 R15 2.19649 0.00000 0.00000 0.00000 0.00000 2.19649 R16 2.04433 0.00000 0.00000 -0.00000 -0.00000 2.04433 R17 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R18 2.93360 0.00000 0.00000 -0.00000 -0.00000 2.93360 R19 2.06229 -0.00000 0.00000 0.00000 0.00000 2.06229 R20 2.06255 0.00000 0.00000 0.00000 0.00000 2.06255 R21 2.95554 0.00000 0.00000 0.00000 0.00000 2.95554 R22 2.87914 0.00000 0.00000 0.00000 0.00000 2.87914 R23 2.89676 -0.00000 0.00000 -0.00000 -0.00000 2.89676 R24 2.84058 0.00000 0.00000 -0.00000 -0.00000 2.84058 R25 2.06661 0.00000 0.00000 -0.00000 -0.00000 2.06661 R26 2.06442 0.00000 0.00000 0.00000 0.00000 2.06442 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59095 -0.00000 0.00000 -0.00000 -0.00000 2.59094 R30 2.04201 -0.00000 0.00000 0.00000 0.00000 2.04201 R31 2.77577 -0.00000 0.00000 -0.00000 -0.00000 2.77577 R32 2.70034 -0.00000 0.00000 -0.00000 -0.00000 2.70034 R33 2.64985 -0.00000 0.00000 -0.00000 -0.00000 2.64985 R34 2.64868 0.00000 0.00000 0.00000 0.00000 2.64868 R35 2.61651 -0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05052 0.00000 0.00000 0.00000 0.00000 2.05052 R37 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64725 -0.00000 0.00000 0.00000 0.00000 2.64725 R40 2.61851 -0.00000 0.00000 -0.00000 -0.00000 2.61851 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 2.63625 0.00000 0.00000 0.00000 0.00000 2.63625 R44 2.63798 0.00000 0.00000 0.00000 0.00000 2.63798 R45 2.61936 0.00000 0.00000 0.00000 0.00000 2.61936 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61876 -0.00000 0.00000 -0.00000 -0.00000 2.61876 R48 2.62818 -0.00000 0.00000 -0.00000 -0.00000 2.62818 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61715 -0.00000 0.00000 -0.00000 -0.00000 2.61715 R51 2.04927 -0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56465 0.00000 0.00000 -0.00000 -0.00000 1.56465 A2 1.85758 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000148 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.259665D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963926 7.975240 6.692538 2 9 0 -2.001262 10.812189 2.800645 3 9 0 2.380800 9.369824 -0.041604 4 8 0 1.081698 8.427954 4.472778 5 7 0 1.113053 11.199954 5.092891 6 7 0 2.115477 10.928003 5.952818 7 7 0 2.702470 12.609314 4.559580 8 7 0 -0.488441 7.381180 6.490045 9 7 0 3.763514 4.213854 11.973990 10 6 0 3.041945 11.797884 5.593169 11 6 0 1.480406 12.199230 4.271092 12 6 0 -0.110831 10.433494 5.113690 13 6 0 -0.055745 9.193707 4.181044 14 6 0 -1.351868 8.340587 4.376919 15 6 0 -1.362341 7.116069 3.454837 16 6 0 -1.474212 7.892835 5.806627 17 6 0 -2.183557 7.277745 8.049044 18 6 0 -0.863939 7.032997 7.768803 19 6 0 2.979735 4.694523 11.262891 20 6 0 0.123598 6.439553 8.679948 21 6 0 -0.114756 6.363685 10.059698 22 6 0 0.815708 5.790195 10.909674 23 6 0 2.015249 5.284737 10.389201 24 6 0 2.268857 5.362391 9.013677 25 6 0 1.328746 5.935224 8.172195 26 6 0 0.065418 9.648016 2.731834 27 6 0 1.181933 9.294133 1.974007 28 6 0 1.294474 9.726230 0.661791 29 6 0 0.328224 10.510807 0.052518 30 6 0 -0.790359 10.871021 0.796340 31 6 0 -0.900854 10.438654 2.107410 32 1 0 3.995471 11.851813 6.101299 33 1 0 0.834160 12.593250 3.499042 34 1 0 0.907120 7.988417 5.327387 35 1 0 -2.211774 8.973374 4.140049 36 1 0 -2.733599 7.070153 8.955701 37 1 0 -1.028445 6.771522 10.479528 38 1 0 0.624309 5.738335 11.976029 39 1 0 3.197523 4.971549 8.611790 40 1 0 1.519875 5.989427 7.106319 41 1 0 1.956960 8.682336 2.418514 42 1 0 0.450742 10.829935 -0.976321 43 1 0 -1.578962 11.482782 0.372262 44 1 0 -0.940228 11.085488 4.834447 45 1 0 -0.254945 10.108833 6.145724 46 1 0 -0.479311 6.499200 3.636942 47 1 0 -2.254890 6.511459 3.634821 48 1 0 -1.362580 7.423907 2.406342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911398 0.000000 3 F 8.709743 5.418604 0.000000 4 O 4.636739 4.240901 4.791078 0.000000 5 N 5.438696 3.886349 5.596392 2.840688 0.000000 6 N 5.921683 5.186245 6.199308 3.083742 1.348438 7 N 7.624447 5.333723 5.636370 4.485333 2.190196 8 N 2.553808 5.260429 7.406057 2.762324 4.370338 9 N 9.343458 12.685461 13.148020 9.012156 10.157759 10 C 7.203589 5.848394 6.171164 4.056387 2.080486 11 C 6.592236 4.025929 5.235991 3.797654 1.344937 12 C 4.083616 3.011198 5.823803 2.419728 1.444226 13 C 4.031101 2.882711 4.878374 1.401877 2.494510 14 C 2.845049 3.002527 5.874988 2.437019 3.842451 15 C 3.712944 3.807556 5.596036 2.954754 5.048655 16 C 1.735187 4.223308 7.158521 2.932266 4.259155 17 C 1.713355 6.330183 9.522014 4.977404 5.915253 18 C 2.540889 6.344950 8.774483 4.073719 5.332217 19 C 8.184029 11.569173 12.247807 7.977888 9.158277 20 C 3.980067 7.628969 9.473485 4.750997 6.042137 21 C 4.696024 8.720203 10.830558 6.075063 7.040326 22 C 6.069950 9.945456 11.627285 6.961476 7.949143 23 C 6.759905 10.211330 11.208179 6.764274 7.990911 24 C 6.292590 9.302471 9.903038 5.605960 7.126401 25 C 4.977759 7.982937 8.964920 4.467709 6.102952 26 C 5.259494 2.373014 3.623582 2.356324 3.013410 27 C 6.418112 3.622230 2.346423 2.646539 3.655727 28 C 7.587479 4.076257 1.342347 4.031676 4.673266 29 C 7.833084 3.615181 2.350270 4.944157 5.147449 30 C 6.919183 2.342432 3.607214 4.794723 4.710788 31 C 5.598935 1.353145 4.065700 3.683530 3.680828 32 H 7.988153 6.923578 6.819288 4.781733 3.122521 33 H 6.778635 3.420461 5.031774 4.284756 2.135278 34 H 4.104729 4.776693 5.736383 0.976743 3.226665 35 H 2.842042 2.284635 6.223756 3.354870 4.113399 36 H 2.448294 7.240432 10.601748 6.041251 6.839100 37 H 4.419991 8.731472 11.360825 6.578565 7.294717 38 H 6.767160 10.808575 12.676612 7.983861 8.800327 39 H 7.118226 9.742168 9.741309 5.792657 7.451221 40 H 4.921295 7.361811 7.953683 3.615792 5.600802 41 H 6.556095 4.511077 2.589298 2.247397 3.768669 42 H 8.866827 4.503122 2.594367 5.988346 6.116445 43 H 7.359813 2.554423 4.507282 5.764140 5.441624 44 H 4.149879 2.310159 6.143990 3.358791 2.072646 45 H 3.491389 3.838474 6.765821 2.722264 2.042162 46 H 4.205790 4.649473 5.472880 2.618293 5.172282 47 H 3.463382 4.388217 6.570843 3.938012 5.954074 48 H 4.608661 3.470424 4.877697 3.354513 5.254031 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432714 6.421992 0.000000 9 N 9.167897 11.250913 7.627892 0.000000 10 C 1.320751 1.357191 5.724970 9.937457 0.000000 11 C 2.201712 1.320921 5.658066 11.327553 2.085035 12 C 2.430046 3.599429 3.369504 10.037838 3.468639 13 C 3.295629 4.406519 2.967147 10.005782 4.286201 14 C 4.604417 5.890080 2.476140 10.045524 5.721692 15 C 5.732885 6.922347 3.169617 10.357278 6.774186 16 C 4.703136 6.422225 1.304069 8.888478 5.974165 17 C 6.016664 8.029648 2.305341 7.756306 7.332725 18 C 5.229321 7.356201 1.377481 6.858898 6.534023 19 C 8.234081 10.375701 6.482780 1.162331 9.088859 20 C 5.617028 7.854550 2.461083 5.390124 6.837884 21 C 6.532489 8.786122 3.730598 4.829831 7.710069 22 C 7.256507 9.507047 4.874953 3.508159 8.325484 23 C 7.178997 9.386489 5.085957 2.591288 8.153350 24 C 6.353615 8.517329 4.248167 3.509500 7.328923 25 C 5.520183 7.712430 2.867506 4.831651 6.630023 26 C 4.026890 4.366232 4.423737 11.341229 4.654985 27 C 4.401360 4.470754 5.181133 11.509712 4.777735 28 C 5.487556 5.048503 6.530435 12.823739 5.627068 29 C 6.179147 5.509481 7.204391 13.913099 6.302353 30 C 5.919155 5.420654 6.684940 13.783885 6.209283 31 C 4.911708 4.869173 5.359638 12.563991 5.435410 32 H 2.099964 2.150013 6.343748 9.637464 1.081812 33 H 3.230455 2.148390 6.153133 12.272740 3.145201 34 H 3.239206 5.016522 1.915228 8.159880 4.374947 35 H 5.082500 6.127468 3.320759 10.942017 6.139298 36 H 6.885771 8.919586 3.349169 7.712392 8.186267 37 H 6.903020 9.112921 4.071764 5.633644 8.106102 38 H 8.089210 10.321474 5.833796 3.489793 9.127102 39 H 6.612133 8.660308 4.888196 3.492683 7.465596 40 H 5.106353 7.190779 2.519941 5.646308 6.192292 41 H 4.190400 4.534435 4.924465 10.702247 4.578456 42 H 7.126985 6.235596 8.277837 14.915010 7.128075 43 H 6.715598 6.093715 7.445779 14.696239 6.979250 44 H 3.257743 3.958137 4.082524 10.968938 4.115929 45 H 2.515383 4.185040 2.759196 9.212354 3.745357 46 H 5.631208 6.950430 2.986330 9.629680 6.655984 47 H 6.631672 7.912928 3.468294 10.537643 7.735495 48 H 6.078903 6.931775 4.176430 11.319062 6.977634 11 12 13 14 15 11 C 0.000000 12 C 2.521871 0.000000 13 C 3.376543 1.552397 0.000000 14 C 4.787703 2.542295 1.564006 0.000000 15 C 5.880987 3.914509 2.559521 1.532902 0.000000 16 C 5.443590 2.965454 2.519293 1.503169 2.479274 17 C 7.205455 4.782390 4.812476 3.912269 4.669826 18 C 6.664826 4.379518 4.265426 3.667798 4.343456 19 C 10.365996 8.961030 8.922407 8.914773 9.256523 20 C 7.379215 5.359544 5.278035 4.930211 5.474255 21 C 8.372938 6.405182 6.524651 6.142684 6.763634 22 C 9.251396 7.484125 7.590637 7.340284 7.878860 23 C 9.248110 7.672088 7.623009 7.538119 7.927629 24 C 8.357999 6.825606 6.590682 6.593848 6.867437 25 C 7.381015 5.626835 5.335148 5.232168 5.557861 26 C 3.298515 2.514215 1.523577 2.534635 2.995327 27 C 3.715545 3.581479 2.532380 3.619859 3.661987 28 C 4.379196 4.721706 3.806811 4.767106 4.655395 29 C 4.687714 5.080768 4.350507 5.121816 5.094902 30 C 4.358258 4.392346 3.848281 4.420287 4.636209 31 C 3.667635 3.108357 2.562043 3.123455 3.614983 32 H 3.129842 4.455190 5.212030 6.625423 7.624774 33 H 1.081178 2.857384 3.579659 4.861536 5.901363 34 H 4.378969 2.657121 1.921961 2.475972 3.068858 35 H 4.904643 2.737497 2.167647 1.093602 2.154212 36 H 8.124705 5.740385 5.871774 4.948579 5.669388 37 H 8.619689 6.560813 6.817919 6.309390 7.041057 38 H 10.091686 8.347254 8.553587 8.271848 8.857519 39 H 8.604042 7.281123 6.931225 7.069760 7.210097 40 H 6.826545 5.136098 4.615974 4.607004 4.786420 41 H 4.003460 3.821817 2.723782 3.860114 3.813780 42 H 5.520010 6.128683 5.434352 6.172797 6.059309 43 H 5.007385 5.073219 4.697539 5.095315 5.349520 44 H 2.723465 1.091316 2.188169 2.813052 4.223480 45 H 3.300826 1.091453 2.176489 2.731045 4.174187 46 H 6.060774 4.218439 2.781334 2.167862 1.092443 47 H 6.834326 4.708121 3.511275 2.170683 1.092973 48 H 5.862045 4.237243 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735481 6.607680 5.696572 0.000000 20 C 3.594579 2.534476 1.468873 4.227794 0.000000 21 C 4.719644 3.026247 2.501490 3.716134 1.402242 22 C 5.975443 4.403589 3.772379 2.451177 2.423296 23 C 6.322856 5.203690 4.267625 1.428957 2.798838 24 C 5.540658 4.941972 3.762319 2.451603 2.423591 25 C 4.157491 3.762154 2.485095 3.717190 1.401621 26 C 3.860761 6.240898 5.750921 10.286364 6.758526 27 C 4.869058 7.231765 6.548129 10.520070 7.364668 28 C 6.123422 8.524276 7.900751 11.855020 8.744371 29 C 6.573608 8.983661 8.547366 12.904733 9.541987 30 C 5.868580 8.213061 7.959340 12.724442 9.089802 31 C 4.527046 6.851255 6.606908 11.483765 7.761479 32 H 6.758533 7.930713 7.043822 8.882598 7.136763 33 H 5.722538 7.619957 7.213239 11.281434 8.075560 34 H 2.430956 4.179086 3.163856 7.097583 3.775254 35 H 2.118737 4.261010 4.330079 9.797715 5.699552 36 H 3.489918 1.080586 2.214890 6.603705 2.938923 37 H 4.826184 2.738210 2.728271 4.581821 2.162382 38 H 6.863467 5.067061 4.646696 2.673227 3.406842 39 H 6.182877 5.881433 4.632026 2.674418 3.407154 40 H 3.778455 4.032853 2.685236 4.591847 2.151397 41 H 4.886263 7.128789 6.269241 9.755600 6.899046 42 H 7.638088 10.050612 9.624048 13.922549 10.612539 43 H 6.513909 8.773873 8.661447 13.618662 9.866635 44 H 3.379838 5.135991 5.003893 9.876003 6.124076 45 H 2.551910 3.918830 3.530726 8.121780 4.475399 46 H 2.763979 4.793458 4.183916 8.566035 5.079268 47 H 2.689684 4.480809 4.392785 9.428150 5.578143 48 H 3.434282 5.703986 5.399763 10.234437 6.521948 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426822 1.400862 0.000000 25 C 2.414528 2.788912 2.410298 1.385654 0.000000 26 C 8.032241 9.073191 9.026368 7.917277 6.706591 27 C 8.697548 9.605095 9.358695 8.136151 7.051338 28 C 10.080342 10.988207 10.717690 9.473463 8.413030 29 C 10.841517 11.849036 11.704908 10.515446 9.373695 30 C 10.323872 11.431263 11.449935 10.355117 9.124469 31 C 8.970073 10.101218 10.181090 9.138492 7.876143 32 H 7.917224 8.365081 8.089121 7.319545 6.812199 33 H 9.096710 10.059790 10.113538 9.206242 8.149374 34 H 5.106736 6.000205 5.844639 4.726423 3.533596 35 H 6.800751 8.070075 8.397957 7.541055 6.166348 36 H 2.928522 4.248986 5.272020 5.286244 4.290057 37 H 1.085087 2.132822 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158353 3.409018 3.873519 39 H 3.873716 3.409324 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394010 2.142933 1.084233 41 H 8.249597 9.042496 8.664810 7.390229 6.406725 42 H 11.918930 12.915457 12.742527 11.532546 10.412705 43 H 11.054206 12.213805 12.315567 11.266718 10.003455 44 H 7.090844 8.248140 8.557970 7.779333 6.543242 45 H 5.418946 6.518600 6.814160 6.092901 4.902415 46 H 6.434522 7.421078 7.300052 6.144432 4.914841 47 H 6.773556 7.929204 8.084590 7.121569 5.810531 48 H 7.826557 8.928640 8.928148 7.816269 6.534866 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395957 2.380279 2.723385 2.395500 1.384939 32 H 5.626307 5.611797 6.434418 7.199635 7.211707 33 H 3.139104 3.651144 4.059764 4.058456 3.593012 34 H 3.193686 3.609097 4.993778 5.875526 5.632160 35 H 2.761126 4.038796 4.995882 5.052049 4.099009 36 H 7.294957 8.307920 9.595262 10.023947 9.208581 37 H 8.336517 9.142933 10.512573 11.159988 10.517923 38 H 10.052518 10.629915 12.015174 12.846566 12.382698 39 H 8.139614 8.173586 9.456800 10.591383 10.572996 40 H 5.885307 6.113584 7.452948 8.462801 8.305599 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411440 3.870182 3.380227 2.164331 1.084430 44 H 2.738363 3.986808 4.924686 4.980570 4.046575 45 H 3.459716 4.486823 5.711445 6.134234 5.429872 46 H 3.321294 3.651949 4.734084 5.439962 5.222891 47 H 4.004648 4.723699 5.636633 5.958200 5.404406 48 H 2.663041 3.187351 3.924803 4.234177 3.847355 31 32 33 34 35 31 C 0.000000 32 H 6.474733 0.000000 33 H 3.096643 4.161173 0.000000 34 H 4.431781 5.006264 4.955064 0.000000 35 H 2.827929 7.117711 4.774109 3.479571 0.000000 36 H 7.848876 8.734544 8.544509 5.221370 5.204331 37 H 9.140925 8.379617 9.278417 5.636648 6.814501 38 H 11.036701 9.124243 10.903817 7.024763 8.939320 39 H 9.433605 7.367314 9.477131 5.013456 8.079083 40 H 7.116505 6.442531 7.556000 2.745182 5.623869 41 H 3.368759 5.269157 4.209925 3.169421 4.519594 42 H 3.389588 7.981355 4.825470 6.929591 6.059129 43 H 2.135596 8.002021 4.102810 6.553201 4.570973 44 H 2.802977 5.152989 2.684234 3.639716 2.561258 45 H 4.102922 4.594126 3.789909 2.552692 3.023439 46 H 4.246936 7.399135 6.235517 2.645290 3.062039 47 H 4.425975 8.583118 6.822672 3.878723 2.513590 48 H 3.064515 7.871961 5.722043 3.742020 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306248 0.000000 38 H 4.708680 2.457353 0.000000 39 H 6.300843 4.958543 4.304358 0.000000 40 H 4.762376 4.299319 4.957738 2.473262 0.000000 41 H 8.205808 8.805895 10.089063 7.325681 5.423865 42 H 11.086976 12.243168 13.918257 11.567081 9.481699 43 H 9.720077 11.164939 13.133944 11.536931 9.226443 44 H 6.026925 7.105281 9.057704 8.292741 6.097814 45 H 4.824237 5.524292 7.339400 6.662785 4.587181 46 H 5.804912 6.869985 8.446140 6.371966 4.036483 47 H 5.371505 6.958579 8.857950 7.541244 5.154869 48 H 6.700667 8.106391 9.918054 8.081843 5.697022 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953017 2.522813 0.000000 44 H 4.472758 5.980395 4.525143 0.000000 45 H 4.562840 7.193157 6.080594 1.772827 0.000000 46 H 3.490855 6.395502 6.058337 4.762405 4.401566 47 H 4.892013 6.872576 5.984581 4.908072 4.821360 48 H 3.550090 5.131430 4.545192 4.413757 4.734835 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305669 0.0724291 0.0656209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9869542709 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= 0.000021 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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2235. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 1351 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2235. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 1101 308. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 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 -0.000000054 0.000000062 -0.000000177 2 9 0.000000241 0.000000687 0.000000401 3 9 0.000000133 0.000000840 0.000000153 4 8 0.000000032 0.000000173 -0.000000056 5 7 0.000000340 -0.000000018 0.000000573 6 7 0.000000087 -0.000000158 0.000000364 7 7 0.000000516 -0.000000003 0.000000783 8 7 -0.000000160 -0.000000099 -0.000000213 9 7 -0.000000461 -0.000001486 -0.000000815 10 6 0.000000269 -0.000000272 0.000000688 11 6 0.000000217 0.000000003 0.000000713 12 6 0.000000124 0.000000134 0.000000365 13 6 -0.000000012 0.000000303 0.000000025 14 6 0.000000000 0.000000337 -0.000000082 15 6 -0.000000075 0.000000535 -0.000000274 16 6 0.000000002 0.000000068 -0.000000001 17 6 -0.000000143 -0.000000297 -0.000000174 18 6 -0.000000057 -0.000000272 -0.000000475 19 6 -0.000000278 -0.000001353 -0.000000586 20 6 -0.000000187 -0.000000608 -0.000000402 21 6 -0.000000222 -0.000000820 -0.000000369 22 6 -0.000000334 -0.000001054 -0.000000512 23 6 -0.000000309 -0.000001062 -0.000000645 24 6 -0.000000273 -0.000000814 -0.000000552 25 6 -0.000000295 -0.000000556 -0.000000501 26 6 0.000000112 0.000000512 0.000000219 27 6 0.000000052 0.000000593 0.000000179 28 6 0.000000137 0.000000792 0.000000282 29 6 0.000000231 0.000001010 0.000000343 30 6 0.000000212 0.000000979 0.000000434 31 6 0.000000206 0.000000697 0.000000412 32 1 0.000000292 -0.000000421 0.000000643 33 1 0.000000355 0.000000330 0.000000718 34 1 -0.000000057 -0.000000088 -0.000000005 35 1 0.000000039 0.000000454 0.000000066 36 1 -0.000000187 -0.000000385 -0.000000287 37 1 -0.000000206 -0.000000840 -0.000000340 38 1 -0.000000297 -0.000001255 -0.000000513 39 1 -0.000000323 -0.000000814 -0.000000647 40 1 -0.000000220 -0.000000390 -0.000000456 41 1 0.000000038 0.000000425 0.000000023 42 1 0.000000240 0.000001191 0.000000420 43 1 0.000000293 0.000001116 0.000000524 44 1 0.000000222 0.000000238 0.000000484 45 1 0.000000178 -0.000000101 0.000000254 46 1 -0.000000176 0.000000410 -0.000000386 47 1 -0.000000168 0.000000559 -0.000000391 48 1 -0.000000071 0.000000722 -0.000000205 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001486 RMS 0.000000480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000149 RMS 0.000000039 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= 3.18D-11 DEPred=-1.26D-11 R=-2.53D+00 Trust test=-2.53D+00 RLast= 8.11D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 0 0 0 1 -1 1 -1 1 0 -1 ITU= 1 0 Eigenvalues --- 0.00201 0.00315 0.00331 0.00413 0.00706 Eigenvalues --- 0.00868 0.00953 0.01293 0.01439 0.01649 Eigenvalues --- 0.01805 0.01912 0.02038 0.02072 0.02078 Eigenvalues --- 0.02139 0.02149 0.02168 0.02185 0.02193 Eigenvalues --- 0.02202 0.02211 0.02219 0.02236 0.02241 Eigenvalues --- 0.02259 0.02262 0.02277 0.02293 0.02397 Eigenvalues --- 0.02443 0.02499 0.03199 0.04540 0.04771 Eigenvalues --- 0.04885 0.05025 0.05426 0.05540 0.05596 Eigenvalues --- 0.05750 0.05902 0.06405 0.06720 0.07354 Eigenvalues --- 0.07398 0.08514 0.08623 0.09804 0.12693 Eigenvalues --- 0.14956 0.15373 0.15755 0.15892 0.15956 Eigenvalues --- 0.15982 0.16001 0.16001 0.16009 0.16012 Eigenvalues --- 0.16026 0.16060 0.16137 0.16904 0.18076 Eigenvalues --- 0.19074 0.19439 0.20718 0.21637 0.22100 Eigenvalues --- 0.22190 0.22871 0.23085 0.23478 0.23818 Eigenvalues --- 0.24253 0.24522 0.24793 0.24907 0.25007 Eigenvalues --- 0.25094 0.25361 0.25737 0.26204 0.26696 Eigenvalues --- 0.27478 0.28438 0.29531 0.29887 0.30702 Eigenvalues --- 0.32492 0.33479 0.34460 0.34502 0.34553 Eigenvalues --- 0.34693 0.34697 0.34809 0.34952 0.35345 Eigenvalues --- 0.35418 0.35450 0.35477 0.35495 0.35530 Eigenvalues --- 0.35668 0.35898 0.35985 0.36468 0.36851 Eigenvalues --- 0.39669 0.40764 0.41377 0.42034 0.42457 Eigenvalues --- 0.42961 0.43899 0.45500 0.45770 0.46757 Eigenvalues --- 0.46894 0.46973 0.47344 0.47691 0.47814 Eigenvalues --- 0.48089 0.48632 0.49333 0.51201 0.51838 Eigenvalues --- 0.52730 0.54031 0.54338 0.56618 0.59544 Eigenvalues --- 0.62470 0.68080 1.26497 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-3.24935812D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01100574D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002498 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 -0.00000 0.00000 -0.00000 -0.00000 3.27903 R2 3.23777 0.00000 0.00000 0.00000 0.00000 3.23777 R3 2.55707 -0.00000 0.00000 -0.00000 -0.00000 2.55707 R4 2.53667 0.00000 0.00000 0.00000 0.00000 2.53667 R5 2.64916 0.00000 0.00000 0.00000 0.00000 2.64916 R6 1.84578 0.00000 0.00000 -0.00000 -0.00000 1.84578 R7 2.54818 -0.00000 0.00000 -0.00000 -0.00000 2.54818 R8 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R9 2.72919 0.00000 0.00000 0.00000 0.00000 2.72919 R10 2.49586 -0.00000 0.00000 0.00000 0.00000 2.49586 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49618 0.00000 0.00000 0.00000 0.00000 2.49618 R13 2.46433 -0.00000 0.00000 -0.00000 -0.00000 2.46433 R14 2.60306 -0.00000 0.00000 -0.00000 -0.00000 2.60306 R15 2.19649 -0.00000 0.00000 0.00000 0.00000 2.19649 R16 2.04433 0.00000 0.00000 0.00000 0.00000 2.04433 R17 2.04313 0.00000 0.00000 -0.00000 -0.00000 2.04313 R18 2.93360 -0.00000 0.00000 0.00000 0.00000 2.93360 R19 2.06229 0.00000 0.00000 -0.00000 -0.00000 2.06229 R20 2.06255 -0.00000 0.00000 -0.00000 -0.00000 2.06255 R21 2.95554 -0.00000 0.00000 -0.00000 -0.00000 2.95554 R22 2.87914 -0.00000 0.00000 -0.00000 -0.00000 2.87914 R23 2.89676 -0.00000 0.00000 0.00000 0.00000 2.89676 R24 2.84058 -0.00000 0.00000 0.00000 0.00000 2.84058 R25 2.06661 0.00000 0.00000 0.00000 0.00000 2.06661 R26 2.06442 -0.00000 0.00000 -0.00000 -0.00000 2.06442 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06500 -0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59094 0.00000 0.00000 0.00000 0.00000 2.59095 R30 2.04201 0.00000 0.00000 -0.00000 -0.00000 2.04201 R31 2.77577 0.00000 0.00000 0.00000 0.00000 2.77577 R32 2.70034 0.00000 0.00000 0.00000 0.00000 2.70034 R33 2.64985 0.00000 0.00000 0.00000 0.00000 2.64985 R34 2.64868 -0.00000 0.00000 -0.00000 -0.00000 2.64868 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05052 0.00000 0.00000 -0.00000 -0.00000 2.05052 R37 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R38 2.04967 0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64725 0.00000 0.00000 -0.00000 -0.00000 2.64725 R40 2.61851 0.00000 0.00000 0.00000 0.00000 2.61851 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 2.63625 -0.00000 0.00000 -0.00000 -0.00000 2.63625 R44 2.63798 -0.00000 0.00000 -0.00000 -0.00000 2.63798 R45 2.61936 -0.00000 0.00000 -0.00000 -0.00000 2.61936 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61876 0.00000 0.00000 0.00000 0.00000 2.61876 R48 2.62818 0.00000 0.00000 0.00000 0.00000 2.62818 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61715 0.00000 0.00000 0.00000 0.00000 2.61715 R51 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56465 -0.00000 0.00000 -0.00000 -0.00000 1.56465 A2 1.85758 0.00000 0.00000 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0.00000 2.09562 A59 2.09378 -0.00000 0.00000 -0.00000 -0.00000 2.09378 A60 2.09023 0.00000 0.00000 -0.00000 -0.00000 2.09023 A61 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A62 2.09994 -0.00000 0.00000 -0.00000 -0.00000 2.09994 A63 2.10844 0.00000 0.00000 0.00000 0.00000 2.10844 A64 2.08255 -0.00000 0.00000 0.00000 0.00000 2.08255 A65 2.09216 -0.00000 0.00000 -0.00000 -0.00000 2.09216 A66 2.09985 0.00000 0.00000 0.00000 0.00000 2.09985 A67 2.14042 -0.00000 0.00000 -0.00000 -0.00000 2.14042 A68 2.04281 0.00000 0.00000 0.00000 0.00000 2.04281 A69 2.09460 0.00000 0.00000 0.00000 0.00000 2.09460 A70 2.08652 0.00000 0.00000 0.00000 0.00000 2.08652 A71 2.10207 -0.00000 0.00000 -0.00000 -0.00000 2.10207 A72 2.07032 0.00000 0.00000 -0.00000 -0.00000 2.07032 A73 2.07626 -0.00000 0.00000 0.00000 0.00000 2.07626 A74 2.13661 -0.00000 0.00000 -0.00000 -0.00000 2.13661 A75 2.06268 -0.00000 0.00000 -0.00000 -0.00000 2.06268 A76 2.10028 0.00000 0.00000 0.00000 0.00000 2.10028 A77 2.12022 -0.00000 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0.00000 0.01441 D103 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D104 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D105 -0.01260 0.00000 0.00000 -0.00000 -0.00000 -0.01260 D106 3.12606 0.00000 0.00000 0.00000 0.00000 3.12607 D107 -3.13848 -0.00000 0.00000 -0.00000 -0.00000 -3.13848 D108 0.00019 0.00000 0.00000 -0.00000 -0.00000 0.00019 D109 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D110 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D111 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D112 -3.14090 -0.00000 0.00000 -0.00000 -0.00000 -3.14090 D113 -3.14117 -0.00000 0.00000 -0.00000 -0.00000 -3.14117 D114 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D115 0.00026 -0.00000 0.00000 0.00000 0.00000 0.00026 D116 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D117 0.00007 -0.00000 0.00000 -0.00000 -0.00000 0.00007 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D120 0.00106 -0.00000 0.00000 0.00000 0.00000 0.00106 D121 3.13842 0.00000 0.00000 0.00000 0.00000 3.13842 D122 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D123 -0.00389 -0.00000 0.00000 0.00000 0.00000 -0.00389 D124 3.14058 -0.00000 0.00000 -0.00000 -0.00000 3.14058 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 0.000025 0.000004 NO Predicted change in Energy=-1.358196D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963929 7.975235 6.692538 2 9 0 -2.001262 10.812196 2.800646 3 9 0 2.380787 9.369808 -0.041612 4 8 0 1.081694 8.427957 4.472777 5 7 0 1.113062 11.199951 5.092889 6 7 0 2.115472 10.928005 5.952834 7 7 0 2.702498 12.609288 4.559577 8 7 0 -0.488441 7.381190 6.490048 9 7 0 3.763521 4.213866 11.973991 10 6 0 3.041952 11.797872 5.593184 11 6 0 1.480435 12.199210 4.271079 12 6 0 -0.110829 10.433501 5.113687 13 6 0 -0.055748 9.193711 4.181044 14 6 0 -1.351872 8.340595 4.376922 15 6 0 -1.362352 7.116077 3.454840 16 6 0 -1.474214 7.892842 5.806631 17 6 0 -2.183560 7.277737 8.049043 18 6 0 -0.863939 7.032998 7.768804 19 6 0 2.979740 4.694533 11.262892 20 6 0 0.123598 6.439556 8.679948 21 6 0 -0.114774 6.363649 10.059694 22 6 0 0.815692 5.790160 10.909669 23 6 0 2.015253 5.284744 10.389202 24 6 0 2.268879 5.362436 9.013683 25 6 0 1.328765 5.935267 8.172202 26 6 0 0.065413 9.648017 2.731832 27 6 0 1.181925 9.294127 1.974003 28 6 0 1.294464 9.726220 0.661786 29 6 0 0.328216 10.510800 0.052514 30 6 0 -0.790364 10.871020 0.796337 31 6 0 -0.900857 10.438657 2.107409 32 1 0 3.995472 11.851801 6.101326 33 1 0 0.834203 12.593222 3.499013 34 1 0 0.907116 7.988422 5.327387 35 1 0 -2.211778 8.973383 4.140055 36 1 0 -2.733603 7.070141 8.955698 37 1 0 -1.028479 6.771451 10.479521 38 1 0 0.624278 5.738270 11.976020 39 1 0 3.197560 4.971627 8.611800 40 1 0 1.519909 5.989499 7.106329 41 1 0 1.956951 8.682329 2.418509 42 1 0 0.450732 10.829925 -0.976326 43 1 0 -1.578966 11.482783 0.372260 44 1 0 -0.940221 11.085500 4.834442 45 1 0 -0.254946 10.108842 6.145721 46 1 0 -0.479323 6.499205 3.636942 47 1 0 -2.254902 6.511470 3.634827 48 1 0 -1.362592 7.423915 2.406345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911405 0.000000 3 F 8.709742 5.418604 0.000000 4 O 4.636741 4.240900 4.791079 0.000000 5 N 5.438707 3.886354 5.596396 2.840681 0.000000 6 N 5.921683 5.186251 6.199335 3.083748 1.348438 7 N 7.624459 5.333735 5.636369 4.485316 2.190196 8 N 2.553808 5.260430 7.406055 2.762323 4.370332 9 N 9.343459 12.685462 13.148019 9.012157 10.157749 10 C 7.203593 5.848404 6.171188 4.056384 2.080486 11 C 6.592253 4.025939 5.235976 3.797634 1.344936 12 C 4.083629 3.011196 5.823804 2.419727 1.444226 13 C 4.031105 2.882710 4.878374 1.401878 2.494510 14 C 2.845047 3.002527 5.874986 2.437019 3.842451 15 C 3.712935 3.807555 5.596032 2.954757 5.048654 16 C 1.735187 4.223310 7.158519 2.932265 4.259154 17 C 1.713355 6.330190 9.522013 4.977406 5.915262 18 C 2.540889 6.344953 8.774481 4.073720 5.332218 19 C 8.184030 11.569174 12.247806 7.977888 9.158268 20 C 3.980067 7.628972 9.473483 4.750997 6.042135 21 C 4.696024 8.720217 10.830568 6.075076 7.040352 22 C 6.069949 9.945468 11.627293 6.961487 7.949163 23 C 6.759906 10.211332 11.208177 6.764274 7.990904 24 C 6.292592 9.302463 9.903025 5.605948 7.126367 25 C 4.977761 7.982927 8.964907 4.467694 6.102916 26 C 5.259497 2.373014 3.623582 2.356324 3.013413 27 C 6.418112 3.622230 2.346423 2.646539 3.655730 28 C 7.587478 4.076257 1.342347 4.031676 4.673271 29 C 7.833085 3.615181 2.350270 4.944157 5.147456 30 C 6.919186 2.342432 3.607214 4.794723 4.710795 31 C 5.598939 1.353145 4.065700 3.683530 3.680833 32 H 7.988152 6.923589 6.819324 4.781734 3.122521 33 H 6.778659 3.420472 5.031733 4.284729 2.135278 34 H 4.104729 4.776692 5.736383 0.976743 3.226658 35 H 2.842042 2.284637 6.223756 3.354870 4.113400 36 H 2.448293 7.240439 10.601747 6.041253 6.839112 37 H 4.419989 8.731497 11.360844 6.578587 7.294766 38 H 6.767159 10.808593 12.676627 7.983878 8.800362 39 H 7.118228 9.742151 9.741286 5.792634 7.451166 40 H 4.921298 7.361790 7.953657 3.615758 5.600738 41 H 6.556094 4.511077 2.589297 2.247398 3.768671 42 H 8.866828 4.503122 2.594368 5.988346 6.116451 43 H 7.359818 2.554423 4.507282 5.764140 5.441631 44 H 4.149899 2.310158 6.143988 3.358791 2.072647 45 H 3.491401 3.838470 6.765822 2.722264 2.042161 46 H 4.205781 4.649471 5.472874 2.618297 5.172281 47 H 3.463369 4.388215 6.570838 3.938015 5.954073 48 H 4.608653 3.470421 4.877693 3.354516 5.254030 6 7 8 9 10 6 N 0.000000 7 N 2.261078 0.000000 8 N 4.432703 6.421979 0.000000 9 N 9.167882 11.250885 7.627893 0.000000 10 C 1.320751 1.357191 5.724956 9.937430 0.000000 11 C 2.201712 1.320922 5.658057 11.327535 2.085035 12 C 2.430045 3.599430 3.369505 10.037839 3.468639 13 C 3.295635 4.406515 2.967146 10.005783 4.286204 14 C 4.604418 5.890078 2.476141 10.045526 5.721691 15 C 5.732890 6.922341 3.169620 10.357284 6.774188 16 C 4.703130 6.422221 1.304069 8.888479 5.974159 17 C 6.016662 8.029656 2.305341 7.756307 7.332724 18 C 5.229313 7.356196 1.377481 6.858899 6.534014 19 C 8.234067 10.375675 6.482781 1.162331 9.088833 20 C 5.617018 7.854539 2.461083 5.390125 6.837870 21 C 6.532507 8.786144 3.730602 4.829831 7.710086 22 C 7.256521 9.507061 4.874955 3.508159 8.325494 23 C 7.178983 9.386467 5.085958 2.591288 8.153327 24 C 6.353573 8.517273 4.248165 3.509500 7.328867 25 C 5.520139 7.712377 2.867503 4.831652 6.629969 26 C 4.026905 4.366233 4.423737 11.341230 4.654997 27 C 4.401382 4.470752 5.181131 11.509712 4.777752 28 C 5.487580 5.048506 6.530433 12.823739 5.627090 29 C 6.179168 5.509490 7.204390 13.913099 6.302377 30 C 5.919171 5.420667 6.684939 13.783886 6.209303 31 C 4.911720 4.869182 5.359638 12.563992 5.435425 32 H 2.099964 2.150013 6.343733 9.637430 1.081812 33 H 3.230454 2.148390 6.153126 12.272725 3.145201 34 H 3.239206 5.016506 1.915226 8.159881 4.374938 35 H 5.082500 6.127471 3.320759 10.942018 6.139300 36 H 6.885770 8.919598 3.349169 7.712394 8.186268 37 H 6.903062 9.112972 4.071771 5.633643 8.106146 38 H 8.089239 10.321508 5.833800 3.489793 9.127131 39 H 6.612069 8.660222 4.888192 3.492684 7.465512 40 H 5.106279 7.190693 2.519935 5.646308 6.192206 41 H 4.190423 4.534426 4.924462 10.702247 4.578472 42 H 7.127008 6.235608 8.277836 14.915010 7.128100 43 H 6.715612 6.093732 7.445780 14.696240 6.979270 44 H 3.257739 3.958141 4.082530 10.968942 4.115929 45 H 2.515375 4.185040 2.759197 9.212358 3.745352 46 H 5.631215 6.950421 2.986334 9.629687 6.655985 47 H 6.631675 7.912923 3.468298 10.537650 7.735495 48 H 6.078911 6.931772 4.176433 11.319068 6.977640 11 12 13 14 15 11 C 0.000000 12 C 2.521872 0.000000 13 C 3.376535 1.552397 0.000000 14 C 4.787700 2.542295 1.564005 0.000000 15 C 5.880979 3.914509 2.559521 1.532902 0.000000 16 C 5.443590 2.965457 2.519293 1.503169 2.479273 17 C 7.205468 4.782403 4.812480 3.912269 4.669820 18 C 6.664827 4.379525 4.265428 3.667799 4.343455 19 C 10.365980 8.961032 8.922408 8.914775 9.256528 20 C 7.379211 5.359550 5.278037 4.930212 5.474256 21 C 8.372965 6.405209 6.524666 6.142689 6.763630 22 C 9.251415 7.484148 7.590650 7.340288 7.878858 23 C 9.248097 7.672091 7.623011 7.538121 7.927633 24 C 8.357955 6.825590 6.590672 6.593847 6.867447 25 C 7.380972 5.626816 5.335136 5.232166 5.557870 26 C 3.298507 2.514215 1.523577 2.534634 2.995325 27 C 3.715531 3.581480 2.532380 3.619858 3.661984 28 C 4.379184 4.721707 3.806811 4.767104 4.655391 29 C 4.687710 5.080768 4.350507 5.121815 5.094898 30 C 4.358261 4.392345 3.848281 4.420286 4.636206 31 C 3.667637 3.108356 2.562042 3.123455 3.614981 32 H 3.129842 4.455190 5.212035 6.625423 7.624779 33 H 1.081178 2.857386 3.579644 4.861531 5.901349 34 H 4.378952 2.657121 1.921961 2.475972 3.068860 35 H 4.904646 2.737497 2.167646 1.093602 2.154212 36 H 8.124723 5.740399 5.871779 4.948578 5.669381 37 H 8.619743 6.560859 6.817944 6.309398 7.041049 38 H 10.091723 8.347287 8.553606 8.271854 8.857515 39 H 8.603972 7.281092 6.931205 7.069757 7.210111 40 H 6.826471 5.136057 4.615946 4.606999 4.786437 41 H 4.003440 3.821819 2.723783 3.860112 3.813777 42 H 5.520008 6.128683 5.434352 6.172796 6.059305 43 H 5.007393 5.073218 4.697539 5.095315 5.349517 44 H 2.723473 1.091316 2.188170 2.813056 4.223483 45 H 3.300829 1.091452 2.176489 2.731043 4.174186 46 H 6.060762 4.218441 2.781335 2.167862 1.092443 47 H 6.834321 4.708121 3.511275 2.170683 1.092973 48 H 5.862037 4.237242 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735482 6.607681 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719646 3.026244 2.501491 3.716134 1.402242 22 C 5.975445 4.403587 3.772379 2.451177 2.423296 23 C 6.322857 5.203691 4.267626 1.428957 2.798839 24 C 5.540657 4.941975 3.762320 2.451604 2.423591 25 C 4.157489 3.762157 2.485095 3.717191 1.401621 26 C 3.860761 6.240901 5.750922 10.286364 6.758527 27 C 4.869056 7.231766 6.548128 10.520070 7.364668 28 C 6.123420 8.524276 7.900750 11.855019 8.744370 29 C 6.573607 8.983663 8.547366 12.904732 9.541987 30 C 5.868580 8.213064 7.959341 12.724443 9.089803 31 C 4.527047 6.851260 6.606911 11.483765 7.761481 32 H 6.758526 7.930707 7.043808 8.882565 7.136743 33 H 5.722540 7.619977 7.213245 11.281420 8.075560 34 H 2.430955 4.179086 3.163856 7.097583 3.775255 35 H 2.118737 4.261009 4.330079 9.797716 5.699552 36 H 3.489918 1.080586 2.214891 6.603708 2.938924 37 H 4.826189 2.738204 2.728272 4.581820 2.162382 38 H 6.863470 5.067057 4.646696 2.673227 3.406842 39 H 6.182875 5.881436 4.632027 2.674419 3.407154 40 H 3.778452 4.032859 2.685236 4.591847 2.151397 41 H 4.886261 7.128788 6.269239 9.755599 6.899046 42 H 7.638087 10.050613 9.624049 13.922549 10.612539 43 H 6.513910 8.773878 8.661449 13.618663 9.866638 44 H 3.379847 5.136011 5.003905 9.876007 6.124086 45 H 2.551911 3.918844 3.530734 8.121784 4.475406 46 H 2.763979 4.793451 4.183915 8.566042 5.079270 47 H 2.689683 4.480799 4.392782 9.428156 5.578144 48 H 3.434282 5.703981 5.399762 10.234442 6.521949 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426821 1.400862 0.000000 25 C 2.414528 2.788911 2.410298 1.385655 0.000000 26 C 8.032254 9.073202 9.026369 7.917266 6.706578 27 C 8.697559 9.605105 9.358695 8.136139 7.051324 28 C 10.080353 10.988216 10.717689 9.473451 8.413017 29 C 10.841529 11.849046 11.704908 10.515435 9.373683 30 C 10.323885 11.431274 11.449935 10.355106 9.124459 31 C 8.970087 10.101230 10.181091 9.138482 7.876132 32 H 7.917236 8.365086 8.089091 7.319481 6.812139 33 H 9.096740 10.059812 10.113528 9.206201 8.149335 34 H 5.106748 6.000215 5.844639 4.726412 3.533582 35 H 6.800755 8.070078 8.397958 7.541052 6.166345 36 H 2.928516 4.248983 5.272022 5.286251 4.290064 37 H 1.085087 2.132821 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158354 3.409018 3.873519 39 H 3.873716 3.409324 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394009 2.142933 1.084233 41 H 8.249608 9.042505 8.664809 7.390216 6.406711 42 H 11.918941 12.915468 12.742527 11.532535 10.412693 43 H 11.054219 12.213817 12.315568 11.266709 10.003445 44 H 7.090874 8.248166 8.557976 7.779321 6.543228 45 H 5.418976 6.518625 6.814165 6.092886 4.902396 46 H 6.434517 7.421075 7.300057 6.144444 4.914854 47 H 6.773546 7.929197 8.084595 7.121585 5.810547 48 H 7.826555 8.928639 8.928152 7.816277 6.534874 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395956 2.380279 2.723385 2.395500 1.384939 32 H 5.626324 5.611822 6.434449 7.199665 7.211731 33 H 3.139082 3.651108 4.059728 4.058430 3.593000 34 H 3.193685 3.609096 4.993778 5.875526 5.632160 35 H 2.761127 4.038797 4.995883 5.052050 4.099011 36 H 7.294960 8.307921 9.595262 10.023949 9.208584 37 H 8.336541 9.142955 10.512594 11.160010 10.517947 38 H 10.052535 10.629932 12.015190 12.846583 12.382716 39 H 8.139594 8.173564 9.456778 10.591362 10.572976 40 H 5.885281 6.113557 7.452922 8.462777 8.305577 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411440 3.870182 3.380227 2.164331 1.084429 44 H 2.738362 3.986807 4.924684 4.980567 4.046573 45 H 3.459715 4.486824 5.711446 6.134234 5.429871 46 H 3.321292 3.651945 4.734079 5.439958 5.222887 47 H 4.004646 4.723695 5.636629 5.958196 5.404403 48 H 2.663038 3.187347 3.924799 4.234172 3.847351 31 32 33 34 35 31 C 0.000000 32 H 6.474750 0.000000 33 H 3.096635 4.161173 0.000000 34 H 4.431781 5.006259 4.955043 0.000000 35 H 2.827930 7.117712 4.774114 3.479570 0.000000 36 H 7.848880 8.734539 8.544535 5.221371 5.204330 37 H 9.140949 8.379656 9.278475 5.636668 6.814509 38 H 11.036719 9.124267 10.903857 7.024778 8.939325 39 H 9.433586 7.367220 9.477065 5.013437 8.079077 40 H 7.116482 6.442440 7.555930 2.745149 5.623863 41 H 3.368759 5.269181 4.209885 3.169421 4.519594 42 H 3.389588 7.981389 4.825445 6.929591 6.059130 43 H 2.135596 8.002045 4.102809 6.553201 4.570975 44 H 2.802975 5.152988 2.684247 3.639717 2.561263 45 H 4.102919 4.594119 3.789915 2.552692 3.023434 46 H 4.246934 7.399140 6.235497 2.645295 3.062039 47 H 4.425973 8.583119 6.822662 3.878725 2.513589 48 H 3.064512 7.871970 5.722025 3.742022 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306231 0.000000 38 H 4.708673 2.457352 0.000000 39 H 6.300851 4.958543 4.304358 0.000000 40 H 4.762386 4.299319 4.957738 2.473261 0.000000 41 H 8.205808 8.805916 10.089079 7.325658 5.423835 42 H 11.086977 12.243190 13.918274 11.567060 9.481676 43 H 9.720082 11.164963 13.133962 11.536913 9.226422 44 H 6.026945 7.105330 9.057741 8.292714 6.097781 45 H 4.824252 5.524342 7.339436 6.662756 4.587140 46 H 5.804904 6.869976 8.446134 6.371983 4.036505 47 H 5.371493 6.958559 8.857936 7.541268 5.154899 48 H 6.700660 8.106387 9.918051 8.081854 5.697035 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953017 2.522812 0.000000 44 H 4.472758 5.980393 4.525140 0.000000 45 H 4.562843 7.193157 6.080591 1.772827 0.000000 46 H 3.490851 6.395497 6.058334 4.762408 4.401567 47 H 4.892010 6.872571 5.984578 4.908076 4.821359 48 H 3.550087 5.131425 4.545187 4.413758 4.734833 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305668 0.0724291 0.0656209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9870159624 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= -0.000021 -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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1274. Iteration 1 A*A^-1 deviation from orthogonality is 3.79D-15 for 2856 2396. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1141. Iteration 1 A^-1*A deviation from orthogonality is 1.69D-15 for 1397 612. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 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 -0.000000066 0.000000032 -0.000000034 2 9 0.000000208 0.000000695 0.000000390 3 9 0.000000090 0.000000867 0.000000178 4 8 0.000000002 0.000000117 -0.000000166 5 7 0.000000134 0.000000010 0.000000428 6 7 0.000000279 -0.000000218 0.000000655 7 7 0.000000166 -0.000000009 0.000000694 8 7 -0.000000138 -0.000000092 -0.000000267 9 7 -0.000000438 -0.000001495 -0.000000794 10 6 0.000000285 -0.000000410 0.000000565 11 6 0.000000383 0.000000206 0.000000739 12 6 0.000000321 0.000000046 0.000000286 13 6 0.000000186 0.000000368 0.000000203 14 6 0.000000022 0.000000231 -0.000000031 15 6 -0.000000141 0.000000516 -0.000000244 16 6 -0.000000110 0.000000072 -0.000000195 17 6 -0.000000093 -0.000000194 -0.000000370 18 6 -0.000000172 -0.000000431 -0.000000051 19 6 -0.000000336 -0.000001334 -0.000000675 20 6 -0.000000218 -0.000000535 -0.000000431 21 6 -0.000000221 -0.000000810 -0.000000498 22 6 -0.000000210 -0.000001058 -0.000000538 23 6 -0.000000371 -0.000001039 -0.000000533 24 6 -0.000000393 -0.000000795 -0.000000649 25 6 -0.000000211 -0.000000614 -0.000000427 26 6 0.000000166 0.000000525 0.000000169 27 6 0.000000133 0.000000540 0.000000146 28 6 0.000000116 0.000000820 0.000000182 29 6 0.000000249 0.000001011 0.000000370 30 6 0.000000236 0.000000950 0.000000473 31 6 0.000000105 0.000000789 0.000000245 32 1 0.000000290 -0.000000427 0.000000657 33 1 0.000000391 0.000000328 0.000000807 34 1 -0.000000073 -0.000000062 0.000000035 35 1 0.000000067 0.000000503 0.000000061 36 1 -0.000000131 -0.000000413 -0.000000274 37 1 -0.000000189 -0.000000801 -0.000000326 38 1 -0.000000285 -0.000001235 -0.000000510 39 1 -0.000000320 -0.000000845 -0.000000622 40 1 -0.000000232 -0.000000425 -0.000000465 41 1 0.000000016 0.000000443 0.000000067 42 1 0.000000257 0.000001182 0.000000440 43 1 0.000000287 0.000001110 0.000000540 44 1 0.000000231 0.000000221 0.000000456 45 1 0.000000091 -0.000000033 0.000000335 46 1 -0.000000142 0.000000431 -0.000000385 47 1 -0.000000155 0.000000552 -0.000000406 48 1 -0.000000066 0.000000713 -0.000000229 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001495 RMS 0.000000481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000179 RMS 0.000000037 Search for a local minimum. Step number 83 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 83 DE= -3.87D-11 DEPred=-1.36D-11 R= 2.85D+00 Trust test= 2.85D+00 RLast= 8.22D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 -1 1 -1 1 0 ITU= -1 1 0 Eigenvalues --- 0.00205 0.00301 0.00323 0.00406 0.00713 Eigenvalues --- 0.00867 0.00957 0.01302 0.01432 0.01649 Eigenvalues --- 0.01805 0.01912 0.02038 0.02072 0.02078 Eigenvalues --- 0.02139 0.02150 0.02170 0.02184 0.02193 Eigenvalues --- 0.02202 0.02211 0.02219 0.02236 0.02241 Eigenvalues --- 0.02259 0.02262 0.02276 0.02294 0.02400 Eigenvalues --- 0.02442 0.02499 0.03203 0.04544 0.04771 Eigenvalues --- 0.04898 0.05020 0.05434 0.05545 0.05599 Eigenvalues --- 0.05756 0.05910 0.06428 0.06716 0.07350 Eigenvalues --- 0.07416 0.08512 0.08636 0.09809 0.12686 Eigenvalues --- 0.14947 0.15374 0.15810 0.15891 0.15958 Eigenvalues --- 0.15982 0.16001 0.16001 0.16009 0.16013 Eigenvalues --- 0.16026 0.16061 0.16138 0.16900 0.18146 Eigenvalues --- 0.19072 0.19452 0.20719 0.21690 0.22112 Eigenvalues --- 0.22224 0.22889 0.23081 0.23478 0.23815 Eigenvalues --- 0.24247 0.24532 0.24795 0.24912 0.25007 Eigenvalues --- 0.25093 0.25357 0.25737 0.26211 0.26689 Eigenvalues --- 0.27466 0.28436 0.29531 0.29881 0.30694 Eigenvalues --- 0.32510 0.33480 0.34460 0.34503 0.34552 Eigenvalues --- 0.34692 0.34702 0.34806 0.34952 0.35346 Eigenvalues --- 0.35419 0.35449 0.35477 0.35495 0.35531 Eigenvalues --- 0.35668 0.35898 0.35986 0.36469 0.36903 Eigenvalues --- 0.39672 0.40810 0.41380 0.42058 0.42459 Eigenvalues --- 0.42953 0.43930 0.45502 0.45793 0.46743 Eigenvalues --- 0.46890 0.46971 0.47417 0.47684 0.47859 Eigenvalues --- 0.48089 0.48638 0.49301 0.51279 0.51826 Eigenvalues --- 0.52720 0.54029 0.54350 0.56624 0.59551 Eigenvalues --- 0.62464 0.68119 1.26532 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-2.06223370D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.04982708D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001692 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 0.00000 0.00000 0.00000 0.00000 3.27903 R2 3.23777 -0.00000 0.00000 -0.00000 -0.00000 3.23777 R3 2.55707 -0.00000 0.00000 0.00000 0.00000 2.55707 R4 2.53667 -0.00000 0.00000 -0.00000 -0.00000 2.53667 R5 2.64916 -0.00000 0.00000 -0.00000 -0.00000 2.64916 R6 1.84578 0.00000 0.00000 0.00000 0.00000 1.84578 R7 2.54818 0.00000 0.00000 0.00000 0.00000 2.54818 R8 2.54156 -0.00000 0.00000 0.00000 0.00000 2.54156 R9 2.72919 -0.00000 0.00000 -0.00000 -0.00000 2.72919 R10 2.49586 -0.00000 0.00000 -0.00000 -0.00000 2.49586 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49618 -0.00000 0.00000 -0.00000 -0.00000 2.49618 R13 2.46433 -0.00000 0.00000 -0.00000 -0.00000 2.46433 R14 2.60306 0.00000 0.00000 0.00000 0.00000 2.60306 R15 2.19649 -0.00000 0.00000 -0.00000 -0.00000 2.19649 R16 2.04433 0.00000 0.00000 0.00000 0.00000 2.04433 R17 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R18 2.93360 0.00000 0.00000 -0.00000 -0.00000 2.93360 R19 2.06229 -0.00000 0.00000 0.00000 0.00000 2.06229 R20 2.06255 0.00000 0.00000 0.00000 0.00000 2.06255 R21 2.95554 0.00000 0.00000 0.00000 0.00000 2.95554 R22 2.87914 0.00000 0.00000 0.00000 0.00000 2.87914 R23 2.89676 -0.00000 0.00000 -0.00000 -0.00000 2.89676 R24 2.84058 0.00000 0.00000 -0.00000 -0.00000 2.84058 R25 2.06661 0.00000 0.00000 -0.00000 -0.00000 2.06661 R26 2.06442 0.00000 0.00000 -0.00000 -0.00000 2.06442 R27 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59095 -0.00000 0.00000 -0.00000 -0.00000 2.59094 R30 2.04201 0.00000 0.00000 0.00000 0.00000 2.04201 R31 2.77577 -0.00000 0.00000 -0.00000 -0.00000 2.77577 R32 2.70034 0.00000 0.00000 0.00000 0.00000 2.70034 R33 2.64985 -0.00000 0.00000 -0.00000 -0.00000 2.64985 R34 2.64868 -0.00000 0.00000 0.00000 0.00000 2.64868 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05052 0.00000 0.00000 0.00000 0.00000 2.05052 R37 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64725 0.00000 0.00000 0.00000 0.00000 2.64725 R40 2.61851 -0.00000 0.00000 -0.00000 -0.00000 2.61851 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 2.63625 0.00000 0.00000 -0.00000 -0.00000 2.63625 R44 2.63798 0.00000 0.00000 0.00000 0.00000 2.63798 R45 2.61936 0.00000 0.00000 0.00000 0.00000 2.61936 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61876 -0.00000 0.00000 -0.00000 -0.00000 2.61876 R48 2.62818 0.00000 0.00000 0.00000 0.00000 2.62818 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61715 -0.00000 0.00000 -0.00000 -0.00000 2.61715 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56465 0.00000 0.00000 -0.00000 -0.00000 1.56465 A2 1.85758 -0.00000 0.00000 -0.00000 -0.00000 1.85758 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.11036 0.00000 0.00000 0.00000 0.00000 2.11036 A5 2.25826 -0.00000 0.00000 -0.00000 -0.00000 2.25826 A6 1.78747 -0.00000 0.00000 -0.00000 -0.00000 1.78747 A7 1.78454 0.00000 0.00000 -0.00000 -0.00000 1.78454 A8 1.96018 0.00000 0.00000 0.00000 0.00000 1.96018 A9 2.01053 0.00000 0.00000 0.00000 0.00000 2.01053 A10 2.12142 -0.00000 0.00000 -0.00000 -0.00000 2.12142 A11 2.15121 -0.00000 0.00000 -0.00000 -0.00000 2.15121 A12 1.92827 0.00000 0.00000 0.00000 0.00000 1.92827 A13 2.14580 0.00000 0.00000 0.00000 0.00000 2.14580 A14 2.20906 -0.00000 0.00000 -0.00000 -0.00000 2.20906 A15 1.96613 0.00000 0.00000 0.00000 0.00000 1.96613 A16 1.90001 -0.00000 0.00000 -0.00000 -0.00000 1.90001 A17 1.85811 -0.00000 0.00000 0.00000 0.00000 1.85811 A18 1.92877 -0.00000 0.00000 -0.00000 -0.00000 1.92877 A19 1.91261 -0.00000 0.00000 0.00000 0.00000 1.91261 A20 1.89580 -0.00000 0.00000 -0.00000 -0.00000 1.89580 A21 1.91772 0.00000 0.00000 0.00000 0.00000 1.91772 A22 1.92664 0.00000 0.00000 -0.00000 -0.00000 1.92664 A23 1.87161 -0.00000 0.00000 0.00000 0.00000 1.87161 A24 1.90814 -0.00000 0.00000 -0.00000 -0.00000 1.90814 A25 1.91361 0.00000 0.00000 -0.00000 -0.00000 1.91361 A26 1.92589 0.00000 0.00000 -0.00000 -0.00000 1.92589 A27 1.94557 0.00000 0.00000 -0.00000 -0.00000 1.94557 A28 1.92735 -0.00000 0.00000 -0.00000 -0.00000 1.92735 A29 1.88481 -0.00000 0.00000 -0.00000 -0.00000 1.88481 A30 1.91094 0.00000 0.00000 0.00000 0.00000 1.91094 A31 1.90346 0.00000 0.00000 0.00000 0.00000 1.90346 A32 1.89059 -0.00000 0.00000 0.00000 0.00000 1.89059 A33 1.92333 -0.00000 0.00000 -0.00000 -0.00000 1.92333 A34 1.92668 0.00000 0.00000 0.00000 0.00000 1.92668 A35 1.93064 0.00000 0.00000 -0.00000 -0.00000 1.93064 A36 1.89681 0.00000 0.00000 0.00000 0.00000 1.89681 A37 1.89567 0.00000 0.00000 -0.00000 -0.00000 1.89567 A38 1.88984 -0.00000 0.00000 0.00000 0.00000 1.88984 A39 1.98237 -0.00000 0.00000 -0.00000 -0.00000 1.98237 A40 2.14282 0.00000 0.00000 0.00000 0.00000 2.14282 A41 2.15772 -0.00000 0.00000 -0.00000 -0.00000 2.15772 A42 1.92753 0.00000 0.00000 0.00000 0.00000 1.92753 A43 2.10674 0.00000 0.00000 0.00000 0.00000 2.10675 A44 2.24865 -0.00000 0.00000 -0.00000 -0.00000 2.24865 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08828 -0.00000 0.00000 -0.00000 -0.00000 2.08828 A47 2.20485 0.00000 0.00000 0.00000 0.00000 2.20485 A48 2.11523 -0.00000 0.00000 -0.00000 -0.00000 2.11523 A49 2.09293 0.00000 0.00000 -0.00000 -0.00000 2.09293 A50 2.07503 0.00000 0.00000 0.00000 0.00000 2.07503 A51 2.10856 0.00000 0.00000 -0.00000 -0.00000 2.10856 A52 2.09844 0.00000 0.00000 -0.00000 -0.00000 2.09844 A53 2.07604 -0.00000 0.00000 0.00000 0.00000 2.07604 A54 2.09029 -0.00000 0.00000 -0.00000 -0.00000 2.09029 A55 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A56 2.09297 -0.00000 0.00000 0.00000 0.00000 2.09297 A57 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A58 2.09562 -0.00000 0.00000 -0.00000 -0.00000 2.09562 A59 2.09378 -0.00000 0.00000 0.00000 0.00000 2.09378 A60 2.09023 0.00000 0.00000 0.00000 0.00000 2.09023 A61 2.09301 -0.00000 0.00000 -0.00000 -0.00000 2.09301 A62 2.09994 0.00000 0.00000 0.00000 0.00000 2.09994 A63 2.10844 -0.00000 0.00000 -0.00000 -0.00000 2.10844 A64 2.08255 0.00000 0.00000 -0.00000 -0.00000 2.08255 A65 2.09216 -0.00000 0.00000 0.00000 0.00000 2.09216 A66 2.09985 -0.00000 0.00000 -0.00000 -0.00000 2.09985 A67 2.14042 0.00000 0.00000 0.00000 0.00000 2.14042 A68 2.04281 -0.00000 0.00000 -0.00000 -0.00000 2.04281 A69 2.09460 -0.00000 0.00000 -0.00000 -0.00000 2.09460 A70 2.08652 -0.00000 0.00000 -0.00000 -0.00000 2.08652 A71 2.10207 0.00000 0.00000 0.00000 0.00000 2.10207 A72 2.07032 0.00000 0.00000 0.00000 0.00000 2.07032 A73 2.07626 -0.00000 0.00000 -0.00000 -0.00000 2.07625 A74 2.13661 0.00000 0.00000 0.00000 0.00000 2.13661 A75 2.06268 0.00000 0.00000 0.00000 0.00000 2.06268 A76 2.10028 -0.00000 0.00000 -0.00000 -0.00000 2.10028 A77 2.12022 0.00000 0.00000 0.00000 0.00000 2.12022 A78 2.08244 0.00000 0.00000 0.00000 0.00000 2.08244 A79 2.11981 0.00000 0.00000 0.00000 0.00000 2.11981 A80 2.08094 -0.00000 0.00000 -0.00000 -0.00000 2.08094 A81 2.08299 0.00000 0.00000 0.00000 0.00000 2.08299 A82 2.05295 -0.00000 0.00000 -0.00000 -0.00000 2.05295 A83 2.14724 -0.00000 0.00000 -0.00000 -0.00000 2.14724 A84 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 A85 3.14243 -0.00000 0.00000 -0.00000 -0.00000 3.14243 D1 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D2 3.11764 0.00000 0.00000 0.00000 0.00000 3.11764 D3 0.00680 -0.00000 0.00000 -0.00000 -0.00000 0.00680 D4 -3.11241 -0.00000 0.00000 0.00000 0.00000 -3.11240 D5 1.26821 -0.00000 0.00000 -0.00000 -0.00000 1.26821 D6 -0.83759 0.00000 0.00000 -0.00000 -0.00000 -0.83759 D7 -2.93621 0.00000 0.00000 -0.00000 -0.00000 -2.93621 D8 0.00279 -0.00000 0.00000 -0.00000 -0.00000 0.00279 D9 3.11014 -0.00000 0.00000 -0.00000 -0.00000 3.11014 D10 -0.00386 0.00000 0.00000 0.00000 0.00000 -0.00386 D11 -3.13549 0.00000 0.00000 0.00000 0.00000 -3.13549 D12 -3.10744 0.00000 0.00000 0.00000 0.00000 -3.10744 D13 0.04412 0.00000 0.00000 0.00000 0.00000 0.04412 D14 -1.56807 0.00000 0.00000 0.00001 0.00001 -1.56806 D15 2.56939 0.00000 0.00000 0.00001 0.00001 2.56941 D16 0.52869 0.00000 0.00000 0.00001 0.00001 0.52870 D17 1.53180 0.00000 0.00000 0.00001 0.00001 1.53181 D18 -0.61393 0.00000 0.00000 0.00001 0.00001 -0.61391 D19 -2.65463 0.00000 0.00000 0.00001 0.00001 -2.65462 D20 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D21 3.13317 0.00000 0.00000 -0.00000 -0.00000 3.13317 D22 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D23 -3.13523 0.00000 0.00000 0.00000 0.00000 -3.13523 D24 0.00303 0.00000 0.00000 -0.00000 -0.00000 0.00303 D25 3.13421 0.00000 0.00000 -0.00000 -0.00000 3.13421 D26 -0.00791 -0.00000 0.00000 -0.00000 -0.00000 -0.00791 D27 -3.12469 -0.00000 0.00000 -0.00000 -0.00000 -3.12469 D28 0.01347 -0.00000 0.00000 0.00000 0.00000 0.01347 D29 3.14091 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-0.00000 -0.00000 0.01441 D103 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D104 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D105 -0.01260 -0.00000 0.00000 0.00000 0.00000 -0.01260 D106 3.12607 -0.00000 0.00000 -0.00000 -0.00000 3.12606 D107 -3.13848 -0.00000 0.00000 0.00000 0.00000 -3.13848 D108 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D109 3.14106 -0.00000 0.00000 -0.00000 -0.00000 3.14106 D110 -0.00037 -0.00000 0.00000 0.00000 0.00000 -0.00037 D111 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D112 -3.14090 0.00000 0.00000 0.00000 0.00000 -3.14090 D113 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14117 D114 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D115 0.00026 -0.00000 0.00000 -0.00000 -0.00000 0.00026 D116 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D117 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D118 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D120 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D121 3.13842 0.00000 0.00000 -0.00000 -0.00000 3.13842 D122 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D123 -0.00389 0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14058 0.00000 0.00000 0.00000 0.00000 3.14058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000099 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-6.406510D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963927 7.975239 6.692538 2 9 0 -2.001262 10.812191 2.800645 3 9 0 2.380796 9.369819 -0.041607 4 8 0 1.081697 8.427955 4.472778 5 7 0 1.113056 11.199953 5.092890 6 7 0 2.115476 10.928004 5.952823 7 7 0 2.702478 12.609305 4.559578 8 7 0 -0.488441 7.381183 6.490046 9 7 0 3.763516 4.213858 11.973990 10 6 0 3.041948 11.797880 5.593173 11 6 0 1.480415 12.199224 4.271088 12 6 0 -0.110830 10.433496 5.113689 13 6 0 -0.055745 9.193708 4.181044 14 6 0 -1.351869 8.340589 4.376920 15 6 0 -1.362345 7.116072 3.454838 16 6 0 -1.474213 7.892837 5.806628 17 6 0 -2.183558 7.277743 8.049044 18 6 0 -0.863939 7.032997 7.768803 19 6 0 2.979737 4.694526 11.262891 20 6 0 0.123598 6.439554 8.679948 21 6 0 -0.114762 6.363673 10.059697 22 6 0 0.815703 5.790183 10.909672 23 6 0 2.015251 5.284739 10.389201 24 6 0 2.268864 5.362406 9.013678 25 6 0 1.328752 5.935238 8.172197 26 6 0 0.065416 9.648016 2.731834 27 6 0 1.181931 9.294131 1.974006 28 6 0 1.294471 9.726226 0.661790 29 6 0 0.328222 10.510804 0.052517 30 6 0 -0.790360 10.871021 0.796339 31 6 0 -0.900855 10.438655 2.107410 32 1 0 3.995472 11.851809 6.101306 33 1 0 0.834173 12.593242 3.499033 34 1 0 0.907118 7.988418 5.327388 35 1 0 -2.211775 8.973377 4.140051 36 1 0 -2.733600 7.070150 8.955701 37 1 0 -1.028456 6.771498 10.479525 38 1 0 0.624299 5.738313 11.976026 39 1 0 3.197535 4.971575 8.611793 40 1 0 1.519886 5.989451 7.106322 41 1 0 1.956957 8.682334 2.418513 42 1 0 0.450739 10.829932 -0.976322 43 1 0 -1.578963 11.482782 0.372262 44 1 0 -0.940226 11.085491 4.834446 45 1 0 -0.254945 10.108836 6.145724 46 1 0 -0.479314 6.499202 3.636942 47 1 0 -2.254894 6.511463 3.634823 48 1 0 -1.362584 7.423909 2.406343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911400 0.000000 3 F 8.709743 5.418604 0.000000 4 O 4.636740 4.240901 4.791079 0.000000 5 N 5.438699 3.886351 5.596393 2.840687 0.000000 6 N 5.921683 5.186247 6.199316 3.083744 1.348438 7 N 7.624450 5.333726 5.636369 4.485328 2.190196 8 N 2.553808 5.260429 7.406057 2.762324 4.370336 9 N 9.343458 12.685461 13.148019 9.012156 10.157756 10 C 7.203591 5.848398 6.171170 4.056386 2.080486 11 C 6.592241 4.025932 5.235986 3.797648 1.344936 12 C 4.083620 3.011198 5.823803 2.419728 1.444226 13 C 4.031103 2.882711 4.878374 1.401877 2.494510 14 C 2.845048 3.002527 5.874987 2.437019 3.842451 15 C 3.712942 3.807556 5.596035 2.954755 5.048655 16 C 1.735187 4.223309 7.158521 2.932266 4.259155 17 C 1.713355 6.330185 9.522014 4.977405 5.915256 18 C 2.540889 6.344951 8.774483 4.073719 5.332218 19 C 8.184030 11.569173 12.247806 7.977887 9.158274 20 C 3.980067 7.628969 9.473484 4.750996 6.042136 21 C 4.696024 8.720207 10.830561 6.075067 7.040335 22 C 6.069950 9.945459 11.627287 6.961480 7.949150 23 C 6.759905 10.211331 11.208178 6.764273 7.990909 24 C 6.292590 9.302468 9.903034 5.605955 7.126390 25 C 4.977759 7.982934 8.964916 4.467704 6.102940 26 C 5.259495 2.373014 3.623582 2.356324 3.013411 27 C 6.418112 3.622230 2.346423 2.646540 3.655728 28 C 7.587479 4.076257 1.342347 4.031676 4.673268 29 C 7.833085 3.615181 2.350270 4.944157 5.147451 30 C 6.919184 2.342432 3.607214 4.794723 4.710790 31 C 5.598936 1.353145 4.065700 3.683530 3.680830 32 H 7.988153 6.923582 6.819298 4.781733 3.122521 33 H 6.778642 3.420465 5.031762 4.284748 2.135278 34 H 4.104729 4.776693 5.736383 0.976743 3.226663 35 H 2.842042 2.284635 6.223756 3.354870 4.113399 36 H 2.448293 7.240435 10.601748 6.041251 6.839104 37 H 4.419990 8.731480 11.360831 6.578572 7.294733 38 H 6.767159 10.808581 12.676617 7.983866 8.800338 39 H 7.118227 9.742162 9.741301 5.792649 7.451203 40 H 4.921296 7.361804 7.953674 3.615780 5.600781 41 H 6.556095 4.511077 2.589298 2.247397 3.768670 42 H 8.866828 4.503122 2.594367 5.988346 6.116447 43 H 7.359815 2.554423 4.507282 5.764140 5.441626 44 H 4.149885 2.310159 6.143990 3.358791 2.072646 45 H 3.491393 3.838473 6.765821 2.722264 2.042161 46 H 4.205788 4.649472 5.472878 2.618294 5.172281 47 H 3.463379 4.388217 6.570841 3.938013 5.954074 48 H 4.608658 3.470423 4.877696 3.354514 5.254031 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432711 6.421988 0.000000 9 N 9.167893 11.250904 7.627892 0.000000 10 C 1.320751 1.357191 5.724966 9.937449 0.000000 11 C 2.201712 1.320921 5.658064 11.327548 2.085035 12 C 2.430045 3.599429 3.369504 10.037838 3.468639 13 C 3.295631 4.406517 2.967147 10.005782 4.286201 14 C 4.604418 5.890079 2.476140 10.045524 5.721692 15 C 5.732886 6.922344 3.169618 10.357280 6.774186 16 C 4.703134 6.422224 1.304069 8.888478 5.974163 17 C 6.016664 8.029651 2.305341 7.756306 7.332725 18 C 5.229319 7.356200 1.377481 6.858898 6.534021 19 C 8.234077 10.375693 6.482780 1.162331 9.088851 20 C 5.617025 7.854546 2.461083 5.390125 6.837880 21 C 6.532495 8.786130 3.730599 4.829831 7.710075 22 C 7.256512 9.507052 4.874953 3.508159 8.325488 23 C 7.178993 9.386483 5.085958 2.591288 8.153343 24 C 6.353601 8.517311 4.248166 3.509500 7.328905 25 C 5.520169 7.712413 2.867505 4.831651 6.630006 26 C 4.026895 4.366232 4.423737 11.341229 4.654988 27 C 4.401367 4.470753 5.181132 11.509711 4.777740 28 C 5.487563 5.048503 6.530434 12.823738 5.627074 29 C 6.179154 5.509483 7.204390 13.913098 6.302360 30 C 5.919160 5.420657 6.684939 13.783885 6.209289 31 C 4.911712 4.869175 5.359638 12.563991 5.435415 32 H 2.099964 2.150013 6.343744 9.637454 1.081812 33 H 3.230455 2.148390 6.153131 12.272735 3.145201 34 H 3.239207 5.016517 1.915227 8.159880 4.374944 35 H 5.082500 6.127468 3.320759 10.942017 6.139299 36 H 6.885772 8.919590 3.349169 7.712392 8.186268 37 H 6.903035 9.112938 4.071766 5.633644 8.106118 38 H 8.089220 10.321486 5.833798 3.489793 9.127113 39 H 6.612112 8.660280 4.888195 3.492683 7.465569 40 H 5.106329 7.190751 2.519939 5.646308 6.192264 41 H 4.190407 4.534431 4.924464 10.702246 4.578460 42 H 7.126992 6.235599 8.277836 14.915010 7.128082 43 H 6.715603 6.093720 7.445779 14.696239 6.979256 44 H 3.257741 3.958138 4.082526 10.968939 4.115929 45 H 2.515381 4.185040 2.759197 9.212355 3.745355 46 H 5.631210 6.950426 2.986331 9.629682 6.655983 47 H 6.631673 7.912926 3.468294 10.537645 7.735494 48 H 6.078906 6.931774 4.176431 11.319063 6.977636 11 12 13 14 15 11 C 0.000000 12 C 2.521871 0.000000 13 C 3.376540 1.552397 0.000000 14 C 4.787702 2.542295 1.564006 0.000000 15 C 5.880985 3.914509 2.559521 1.532902 0.000000 16 C 5.443590 2.965455 2.519293 1.503169 2.479273 17 C 7.205459 4.782394 4.812477 3.912269 4.669824 18 C 6.664826 4.379520 4.265426 3.667799 4.343455 19 C 10.365991 8.961030 8.922407 8.914773 9.256524 20 C 7.379214 5.359546 5.278035 4.930212 5.474255 21 C 8.372947 6.405191 6.524656 6.142685 6.763632 22 C 9.251403 7.484132 7.590641 7.340285 7.878859 23 C 9.248106 7.672089 7.623010 7.538119 7.927630 24 C 8.357985 6.825600 6.590678 6.593847 6.867439 25 C 7.381001 5.626828 5.335144 5.232167 5.557863 26 C 3.298512 2.514215 1.523577 2.534635 2.995326 27 C 3.715541 3.581480 2.532380 3.619859 3.661986 28 C 4.379192 4.721706 3.806811 4.767105 4.655394 29 C 4.687712 5.080768 4.350507 5.121816 5.094901 30 C 4.358259 4.392346 3.848281 4.420287 4.636208 31 C 3.667636 3.108357 2.562043 3.123455 3.614982 32 H 3.129842 4.455190 5.212031 6.625423 7.624775 33 H 1.081178 2.857385 3.579654 4.861534 5.901359 34 H 4.378964 2.657121 1.921961 2.475972 3.068858 35 H 4.904643 2.737497 2.167647 1.093602 2.154212 36 H 8.124711 5.740390 5.871776 4.948579 5.669386 37 H 8.619707 6.560828 6.817927 6.309393 7.041054 38 H 10.091699 8.347265 8.553593 8.271850 8.857517 39 H 8.604019 7.281112 6.931218 7.069759 7.210101 40 H 6.826521 5.136084 4.615964 4.607002 4.786425 41 H 4.003454 3.821817 2.723782 3.860114 3.813779 42 H 5.520009 6.128683 5.434352 6.172797 6.059308 43 H 5.007387 5.073219 4.697539 5.095315 5.349519 44 H 2.723467 1.091316 2.188169 2.813053 4.223481 45 H 3.300827 1.091453 2.176489 2.731044 4.174187 46 H 6.060770 4.218440 2.781334 2.167862 1.092443 47 H 6.834325 4.708121 3.511275 2.170684 1.092973 48 H 5.862043 4.237242 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735481 6.607680 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719644 3.026246 2.501490 3.716134 1.402242 22 C 5.975443 4.403588 3.772379 2.451177 2.423296 23 C 6.322856 5.203690 4.267625 1.428957 2.798838 24 C 5.540657 4.941973 3.762319 2.451604 2.423591 25 C 4.157490 3.762155 2.485095 3.717190 1.401621 26 C 3.860761 6.240899 5.750921 10.286363 6.758526 27 C 4.869057 7.231766 6.548129 10.520070 7.364668 28 C 6.123421 8.524276 7.900750 11.855019 8.744370 29 C 6.573608 8.983662 8.547366 12.904732 9.541987 30 C 5.868580 8.213062 7.959340 12.724442 9.089802 31 C 4.527046 6.851257 6.606909 11.483765 7.761480 32 H 6.758531 7.930712 7.043818 8.882589 7.136758 33 H 5.722538 7.619963 7.213241 11.281429 8.075560 34 H 2.430956 4.179086 3.163856 7.097582 3.775254 35 H 2.118737 4.261010 4.330079 9.797715 5.699552 36 H 3.489918 1.080586 2.214890 6.603706 2.938924 37 H 4.826186 2.738208 2.728271 4.581821 2.162382 38 H 6.863468 5.067059 4.646696 2.673227 3.406842 39 H 6.182876 5.881434 4.632026 2.674418 3.407154 40 H 3.778454 4.032855 2.685236 4.591847 2.151397 41 H 4.886262 7.128789 6.269240 9.755599 6.899046 42 H 7.638088 10.050612 9.624049 13.922549 10.612539 43 H 6.513909 8.773875 8.661447 13.618662 9.866636 44 H 3.379840 5.135997 5.003897 9.876004 6.124078 45 H 2.551911 3.918835 3.530728 8.121781 4.475401 46 H 2.763979 4.793456 4.183916 8.566037 5.079268 47 H 2.689684 4.480806 4.392784 9.428151 5.578143 48 H 3.434282 5.703985 5.399763 10.234438 6.521948 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426822 1.400862 0.000000 25 C 2.414528 2.788912 2.410298 1.385654 0.000000 26 C 8.032245 9.073194 9.026368 7.917273 6.706586 27 C 8.697551 9.605098 9.358695 8.136147 7.051333 28 C 10.080345 10.988209 10.717690 9.473459 8.413025 29 C 10.841521 11.849039 11.704908 10.515442 9.373691 30 C 10.323876 11.431266 11.449934 10.355113 9.124465 31 C 8.970078 10.101222 10.181090 9.138489 7.876139 32 H 7.917230 8.365084 8.089112 7.319525 6.812180 33 H 9.096720 10.059797 10.113534 9.206229 8.149361 34 H 5.106739 6.000208 5.844638 4.726419 3.533591 35 H 6.800752 8.070076 8.397957 7.541054 6.166346 36 H 2.928520 4.248985 5.272020 5.286246 4.290059 37 H 1.085087 2.132821 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158353 3.409018 3.873519 39 H 3.873716 3.409324 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394009 2.142933 1.084233 41 H 8.249600 9.042499 8.664809 7.390224 6.406720 42 H 11.918933 12.915461 12.742526 11.532542 10.412701 43 H 11.054210 12.213809 12.315567 11.266715 10.003451 44 H 7.090853 8.248148 8.557971 7.779328 6.543237 45 H 5.418956 6.518608 6.814162 6.092896 4.902408 46 H 6.434520 7.421077 7.300053 6.144435 4.914845 47 H 6.773552 7.929201 8.084591 7.121573 5.810535 48 H 7.826556 8.928639 8.928149 7.816271 6.534868 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395957 2.380279 2.723385 2.395500 1.384939 32 H 5.626312 5.611804 6.434427 7.199644 7.211714 33 H 3.139098 3.651133 4.059753 4.058448 3.593008 34 H 3.193686 3.609097 4.993778 5.875527 5.632160 35 H 2.761126 4.038796 4.995882 5.052049 4.099009 36 H 7.294958 8.307920 9.595262 10.023948 9.208582 37 H 8.336525 9.142940 10.512580 11.159995 10.517931 38 H 10.052523 10.629921 12.015179 12.846572 12.382704 39 H 8.139607 8.173578 9.456792 10.591375 10.572989 40 H 5.885298 6.113575 7.452939 8.462793 8.305591 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411440 3.870182 3.380227 2.164331 1.084430 44 H 2.738363 3.986808 4.924686 4.980569 4.046575 45 H 3.459716 4.486824 5.711446 6.134234 5.429872 46 H 3.321293 3.651947 4.734082 5.439960 5.222889 47 H 4.004647 4.723698 5.636632 5.958199 5.404405 48 H 2.663040 3.187350 3.924802 4.234175 3.847354 31 32 33 34 35 31 C 0.000000 32 H 6.474738 0.000000 33 H 3.096640 4.161173 0.000000 34 H 4.431781 5.006263 4.955058 0.000000 35 H 2.827929 7.117711 4.774110 3.479570 0.000000 36 H 7.848877 8.734543 8.544517 5.221370 5.204331 37 H 9.140932 8.379631 9.278435 5.636654 6.814503 38 H 11.036707 9.124252 10.903830 7.024767 8.939321 39 H 9.433598 7.367284 9.477109 5.013449 8.079080 40 H 7.116497 6.442501 7.555977 2.745171 5.623867 41 H 3.368759 5.269163 4.209913 3.169421 4.519594 42 H 3.389588 7.981365 4.825462 6.929591 6.059129 43 H 2.135596 8.002028 4.102810 6.553201 4.570973 44 H 2.802976 5.152989 2.684238 3.639716 2.561259 45 H 4.102921 4.594124 3.789911 2.552692 3.023438 46 H 4.246935 7.399135 6.235510 2.645291 3.062039 47 H 4.425975 8.583118 6.822669 3.878723 2.513590 48 H 3.064514 7.871964 5.722037 3.742021 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306242 0.000000 38 H 4.708677 2.457353 0.000000 39 H 6.300846 4.958543 4.304358 0.000000 40 H 4.762379 4.299319 4.957738 2.473261 0.000000 41 H 8.205808 8.805902 10.089068 7.325673 5.423855 42 H 11.086977 12.243176 13.918262 11.567073 9.481691 43 H 9.720079 11.164947 13.133950 11.536924 9.226436 44 H 6.026931 7.105297 9.057716 8.292731 6.097803 45 H 4.824242 5.524308 7.339412 6.662775 4.587168 46 H 5.804910 6.869982 8.446138 6.371971 4.036489 47 H 5.371502 6.958572 8.857945 7.541251 5.154878 48 H 6.700665 8.106390 9.918053 8.081846 5.697026 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953017 2.522813 0.000000 44 H 4.472758 5.980395 4.525143 0.000000 45 H 4.562841 7.193157 6.080593 1.772827 0.000000 46 H 3.490853 6.395500 6.058335 4.762405 4.401566 47 H 4.892012 6.872575 5.984580 4.908074 4.821360 48 H 3.550089 5.131428 4.545190 4.413757 4.734835 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305669 0.0724291 0.0656209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9869808773 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= 0.000013 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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 254. Iteration 1 A*A^-1 deviation from orthogonality is 2.82D-15 for 2856 2396. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 254. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3103 757. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 A.U. after 4 cycles NFock= 4 Conv=0.27D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000000043 -0.000000139 2 9 0.000000215 0.000000697 0.000000413 3 9 0.000000125 0.000000841 0.000000167 4 8 0.000000021 0.000000138 -0.000000006 5 7 0.000000219 -0.000000059 0.000000567 6 7 0.000000171 -0.000000195 0.000000379 7 7 0.000000512 -0.000000069 0.000000861 8 7 -0.000000092 -0.000000109 -0.000000252 9 7 -0.000000442 -0.000001494 -0.000000796 10 6 0.000000279 -0.000000177 0.000000621 11 6 0.000000310 0.000000071 0.000000697 12 6 0.000000127 0.000000117 0.000000364 13 6 -0.000000002 0.000000266 0.000000066 14 6 -0.000000012 0.000000369 -0.000000068 15 6 -0.000000089 0.000000531 -0.000000277 16 6 -0.000000015 0.000000088 -0.000000076 17 6 -0.000000184 -0.000000281 -0.000000198 18 6 -0.000000147 -0.000000279 -0.000000389 19 6 -0.000000341 -0.000001323 -0.000000654 20 6 -0.000000189 -0.000000610 -0.000000359 21 6 -0.000000230 -0.000000821 -0.000000366 22 6 -0.000000314 -0.000001060 -0.000000505 23 6 -0.000000296 -0.000001070 -0.000000612 24 6 -0.000000252 -0.000000833 -0.000000538 25 6 -0.000000262 -0.000000569 -0.000000508 26 6 0.000000107 0.000000525 0.000000223 27 6 0.000000071 0.000000591 0.000000153 28 6 0.000000132 0.000000810 0.000000261 29 6 0.000000216 0.000001001 0.000000367 30 6 0.000000238 0.000000969 0.000000413 31 6 0.000000221 0.000000707 0.000000389 32 1 0.000000257 -0.000000435 0.000000632 33 1 0.000000329 0.000000334 0.000000709 34 1 -0.000000044 -0.000000043 -0.000000082 35 1 0.000000041 0.000000454 0.000000067 36 1 -0.000000157 -0.000000378 -0.000000309 37 1 -0.000000189 -0.000000833 -0.000000344 38 1 -0.000000292 -0.000001247 -0.000000516 39 1 -0.000000327 -0.000000821 -0.000000645 40 1 -0.000000226 -0.000000394 -0.000000468 41 1 0.000000046 0.000000420 0.000000033 42 1 0.000000242 0.000001190 0.000000427 43 1 0.000000293 0.000001114 0.000000532 44 1 0.000000217 0.000000238 0.000000470 45 1 0.000000154 -0.000000098 0.000000279 46 1 -0.000000166 0.000000403 -0.000000383 47 1 -0.000000162 0.000000564 -0.000000390 48 1 -0.000000072 0.000000718 -0.000000212 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001494 RMS 0.000000479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000126 RMS 0.000000026 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= 1.55D-11 DEPred=-6.41D-12 R=-2.41D+00 Trust test=-2.41D+00 RLast= 5.61D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 -1 1 -1 1 ITU= 0 -1 1 0 Eigenvalues --- 0.00202 0.00315 0.00325 0.00409 0.00704 Eigenvalues --- 0.00866 0.00953 0.01298 0.01439 0.01650 Eigenvalues --- 0.01805 0.01912 0.02037 0.02072 0.02078 Eigenvalues --- 0.02139 0.02149 0.02168 0.02184 0.02193 Eigenvalues --- 0.02202 0.02211 0.02219 0.02236 0.02241 Eigenvalues --- 0.02259 0.02262 0.02277 0.02294 0.02396 Eigenvalues --- 0.02443 0.02499 0.03200 0.04541 0.04772 Eigenvalues --- 0.04883 0.05025 0.05426 0.05540 0.05596 Eigenvalues --- 0.05758 0.05902 0.06410 0.06718 0.07359 Eigenvalues --- 0.07404 0.08513 0.08635 0.09807 0.12693 Eigenvalues --- 0.14948 0.15374 0.15779 0.15891 0.15956 Eigenvalues --- 0.15983 0.16001 0.16001 0.16009 0.16013 Eigenvalues --- 0.16026 0.16061 0.16138 0.16906 0.18078 Eigenvalues --- 0.19080 0.19449 0.20736 0.21639 0.22101 Eigenvalues --- 0.22197 0.22874 0.23085 0.23480 0.23816 Eigenvalues --- 0.24250 0.24533 0.24795 0.24908 0.25007 Eigenvalues --- 0.25095 0.25362 0.25738 0.26208 0.26698 Eigenvalues --- 0.27483 0.28448 0.29532 0.29895 0.30700 Eigenvalues --- 0.32506 0.33478 0.34460 0.34502 0.34552 Eigenvalues --- 0.34691 0.34697 0.34805 0.34954 0.35346 Eigenvalues --- 0.35419 0.35449 0.35476 0.35495 0.35532 Eigenvalues --- 0.35668 0.35899 0.35985 0.36465 0.36860 Eigenvalues --- 0.39660 0.40790 0.41399 0.42073 0.42461 Eigenvalues --- 0.42958 0.43909 0.45500 0.45766 0.46748 Eigenvalues --- 0.46886 0.46966 0.47369 0.47691 0.47823 Eigenvalues --- 0.48089 0.48648 0.49304 0.51229 0.51830 Eigenvalues --- 0.52729 0.54034 0.54339 0.56623 0.59555 Eigenvalues --- 0.62479 0.68089 1.26524 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-1.40076737D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.02489115D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001672 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 -0.00000 0.00000 -0.00000 -0.00000 3.27903 R2 3.23777 -0.00000 0.00000 0.00000 0.00000 3.23777 R3 2.55707 0.00000 0.00000 -0.00000 -0.00000 2.55707 R4 2.53667 0.00000 0.00000 0.00000 0.00000 2.53667 R5 2.64916 0.00000 0.00000 0.00000 0.00000 2.64916 R6 1.84578 0.00000 0.00000 -0.00000 -0.00000 1.84578 R7 2.54818 -0.00000 0.00000 -0.00000 -0.00000 2.54818 R8 2.54156 0.00000 0.00000 -0.00000 -0.00000 2.54156 R9 2.72919 0.00000 0.00000 0.00000 0.00000 2.72919 R10 2.49586 0.00000 0.00000 0.00000 0.00000 2.49586 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49618 0.00000 0.00000 0.00000 0.00000 2.49618 R13 2.46433 -0.00000 0.00000 0.00000 0.00000 2.46433 R14 2.60306 -0.00000 0.00000 -0.00000 -0.00000 2.60306 R15 2.19649 -0.00000 0.00000 0.00000 0.00000 2.19649 R16 2.04433 -0.00000 0.00000 -0.00000 -0.00000 2.04433 R17 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R18 2.93360 -0.00000 0.00000 0.00000 0.00000 2.93360 R19 2.06229 0.00000 0.00000 -0.00000 -0.00000 2.06229 R20 2.06255 -0.00000 0.00000 -0.00000 -0.00000 2.06255 R21 2.95554 -0.00000 0.00000 -0.00000 -0.00000 2.95554 R22 2.87914 -0.00000 0.00000 -0.00000 -0.00000 2.87914 R23 2.89676 -0.00000 0.00000 0.00000 0.00000 2.89676 R24 2.84058 -0.00000 0.00000 0.00000 0.00000 2.84058 R25 2.06661 -0.00000 0.00000 0.00000 0.00000 2.06661 R26 2.06442 -0.00000 0.00000 0.00000 0.00000 2.06442 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06500 -0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59094 0.00000 0.00000 0.00000 0.00000 2.59095 R30 2.04201 -0.00000 0.00000 -0.00000 -0.00000 2.04201 R31 2.77577 0.00000 0.00000 0.00000 0.00000 2.77577 R32 2.70034 0.00000 0.00000 -0.00000 -0.00000 2.70034 R33 2.64985 0.00000 0.00000 0.00000 0.00000 2.64985 R34 2.64868 0.00000 0.00000 -0.00000 -0.00000 2.64868 R35 2.61651 0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05052 -0.00000 0.00000 -0.00000 -0.00000 2.05052 R37 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R38 2.04967 0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64725 0.00000 0.00000 -0.00000 -0.00000 2.64725 R40 2.61851 0.00000 0.00000 0.00000 0.00000 2.61851 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 2.63625 -0.00000 0.00000 0.00000 0.00000 2.63625 R44 2.63798 -0.00000 0.00000 -0.00000 -0.00000 2.63798 R45 2.61936 -0.00000 0.00000 -0.00000 -0.00000 2.61936 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61876 0.00000 0.00000 0.00000 0.00000 2.61876 R48 2.62818 -0.00000 0.00000 -0.00000 -0.00000 2.62818 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61715 0.00000 0.00000 0.00000 0.00000 2.61715 R51 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56465 0.00000 0.00000 0.00000 0.00000 1.56465 A2 1.85758 0.00000 0.00000 -0.00000 -0.00000 1.85758 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.11036 -0.00000 0.00000 -0.00000 -0.00000 2.11036 A5 2.25826 0.00000 0.00000 0.00000 0.00000 2.25826 A6 1.78747 0.00000 0.00000 0.00000 0.00000 1.78747 A7 1.78454 -0.00000 0.00000 0.00000 0.00000 1.78454 A8 1.96018 -0.00000 0.00000 0.00000 0.00000 1.96018 A9 2.01053 -0.00000 0.00000 -0.00000 -0.00000 2.01053 A10 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A11 2.15121 -0.00000 0.00000 0.00000 0.00000 2.15121 A12 1.92827 -0.00000 0.00000 -0.00000 -0.00000 1.92827 A13 2.14580 -0.00000 0.00000 -0.00000 -0.00000 2.14580 A14 2.20906 0.00000 0.00000 0.00000 0.00000 2.20906 A15 1.96613 -0.00000 0.00000 -0.00000 -0.00000 1.96613 A16 1.90001 0.00000 0.00000 0.00000 0.00000 1.90001 A17 1.85811 0.00000 0.00000 -0.00000 -0.00000 1.85811 A18 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A19 1.91261 0.00000 0.00000 -0.00000 -0.00000 1.91261 A20 1.89580 -0.00000 0.00000 0.00000 0.00000 1.89580 A21 1.91772 -0.00000 0.00000 -0.00000 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D121 3.13842 0.00000 0.00000 0.00000 0.00000 3.13842 D122 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D123 -0.00389 0.00000 0.00000 0.00000 0.00000 -0.00389 D124 3.14058 -0.00000 0.00000 -0.00000 -0.00000 3.14058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000099 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-5.861256D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963930 7.975234 6.692538 2 9 0 -2.001262 10.812196 2.800646 3 9 0 2.380788 9.369809 -0.041611 4 8 0 1.081694 8.427957 4.472777 5 7 0 1.113062 11.199951 5.092890 6 7 0 2.115472 10.928005 5.952834 7 7 0 2.702498 12.609287 4.559577 8 7 0 -0.488441 7.381190 6.490048 9 7 0 3.763521 4.213867 11.973991 10 6 0 3.041953 11.797872 5.593184 11 6 0 1.480434 12.199210 4.271079 12 6 0 -0.110829 10.433501 5.113687 13 6 0 -0.055748 9.193711 4.181044 14 6 0 -1.351872 8.340595 4.376922 15 6 0 -1.362352 7.116077 3.454840 16 6 0 -1.474214 7.892842 5.806630 17 6 0 -2.183561 7.277737 8.049043 18 6 0 -0.863940 7.032998 7.768804 19 6 0 2.979741 4.694533 11.262892 20 6 0 0.123598 6.439556 8.679948 21 6 0 -0.114774 6.363649 10.059694 22 6 0 0.815692 5.790160 10.909669 23 6 0 2.015254 5.284744 10.389202 24 6 0 2.268879 5.362436 9.013683 25 6 0 1.328765 5.935267 8.172202 26 6 0 0.065413 9.648017 2.731832 27 6 0 1.181925 9.294128 1.974003 28 6 0 1.294464 9.726220 0.661786 29 6 0 0.328216 10.510800 0.052514 30 6 0 -0.790364 10.871020 0.796337 31 6 0 -0.900857 10.438657 2.107409 32 1 0 3.995473 11.851800 6.101325 33 1 0 0.834202 12.593223 3.499014 34 1 0 0.907116 7.988422 5.327388 35 1 0 -2.211778 8.973383 4.140055 36 1 0 -2.733604 7.070141 8.955698 37 1 0 -1.028478 6.771451 10.479521 38 1 0 0.624279 5.738270 11.976020 39 1 0 3.197560 4.971627 8.611800 40 1 0 1.519909 5.989499 7.106329 41 1 0 1.956951 8.682329 2.418510 42 1 0 0.450733 10.829925 -0.976326 43 1 0 -1.578965 11.482783 0.372260 44 1 0 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6.330190 9.522013 4.977406 5.915262 18 C 2.540889 6.344953 8.774481 4.073720 5.332218 19 C 8.184030 11.569174 12.247805 7.977887 9.158268 20 C 3.980067 7.628972 9.473483 4.750997 6.042134 21 C 4.696024 8.720217 10.830568 6.075075 7.040351 22 C 6.069949 9.945468 11.627293 6.961487 7.949162 23 C 6.759906 10.211332 11.208177 6.764273 7.990903 24 C 6.292592 9.302462 9.903025 5.605947 7.126367 25 C 4.977761 7.982927 8.964906 4.467694 6.102916 26 C 5.259497 2.373014 3.623582 2.356324 3.013413 27 C 6.418112 3.622230 2.346423 2.646539 3.655730 28 C 7.587479 4.076257 1.342347 4.031676 4.673271 29 C 7.833086 3.615181 2.350270 4.944157 5.147456 30 C 6.919187 2.342432 3.607214 4.794723 4.710795 31 C 5.598940 1.353145 4.065700 3.683530 3.680834 32 H 7.988153 6.923589 6.819322 4.781734 3.122521 33 H 6.778659 3.420472 5.031734 4.284730 2.135278 34 H 4.104729 4.776692 5.736383 0.976743 3.226658 35 H 2.842042 2.284637 6.223756 3.354870 4.113400 36 H 2.448293 7.240439 10.601747 6.041253 6.839112 37 H 4.419989 8.731497 11.360844 6.578587 7.294765 38 H 6.767159 10.808593 12.676627 7.983877 8.800361 39 H 7.118228 9.742150 9.741285 5.792634 7.451166 40 H 4.921298 7.361790 7.953657 3.615758 5.600738 41 H 6.556094 4.511077 2.589297 2.247397 3.768670 42 H 8.866829 4.503122 2.594368 5.988346 6.116451 43 H 7.359818 2.554423 4.507282 5.764140 5.441631 44 H 4.149899 2.310158 6.143988 3.358791 2.072647 45 H 3.491401 3.838471 6.765822 2.722264 2.042161 46 H 4.205782 4.649471 5.472874 2.618297 5.172280 47 H 3.463369 4.388215 6.570838 3.938014 5.954073 48 H 4.608653 3.470421 4.877693 3.354516 5.254031 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432704 6.421979 0.000000 9 N 9.167881 11.250884 7.627893 0.000000 10 C 1.320751 1.357191 5.724956 9.937429 0.000000 11 C 2.201712 1.320922 5.658057 11.327535 2.085035 12 C 2.430045 3.599430 3.369505 10.037838 3.468639 13 C 3.295635 4.406514 2.967146 10.005783 4.286203 14 C 4.604418 5.890078 2.476140 10.045525 5.721691 15 C 5.732890 6.922341 3.169620 10.357284 6.774187 16 C 4.703131 6.422221 1.304069 8.888479 5.974159 17 C 6.016663 8.029656 2.305341 7.756307 7.332725 18 C 5.229314 7.356196 1.377481 6.858899 6.534014 19 C 8.234066 10.375675 6.482781 1.162331 9.088832 20 C 5.617018 7.854538 2.461083 5.390125 6.837869 21 C 6.532507 8.786143 3.730602 4.829831 7.710085 22 C 7.256520 9.507060 4.874955 3.508159 8.325494 23 C 7.178983 9.386467 5.085958 2.591288 8.153326 24 C 6.353572 8.517273 4.248165 3.509500 7.328866 25 C 5.520139 7.712376 2.867503 4.831652 6.629968 26 C 4.026905 4.366233 4.423737 11.341229 4.654997 27 C 4.401382 4.470751 5.181131 11.509711 4.777751 28 C 5.487579 5.048505 6.530433 12.823738 5.627089 29 C 6.179168 5.509490 7.204390 13.913098 6.302375 30 C 5.919171 5.420666 6.684939 13.783885 6.209302 31 C 4.911720 4.869182 5.359638 12.563991 5.435424 32 H 2.099964 2.150013 6.343733 9.637429 1.081812 33 H 3.230454 2.148390 6.153126 12.272724 3.145201 34 H 3.239206 5.016506 1.915226 8.159880 4.374938 35 H 5.082500 6.127471 3.320759 10.942018 6.139300 36 H 6.885771 8.919598 3.349169 7.712394 8.186268 37 H 6.903062 9.112972 4.071770 5.633643 8.106146 38 H 8.089238 10.321507 5.833800 3.489793 9.127131 39 H 6.612068 8.660222 4.888192 3.492684 7.465512 40 H 5.106279 7.190693 2.519935 5.646308 6.192206 41 H 4.190422 4.534425 4.924462 10.702246 4.578470 42 H 7.127007 6.235607 8.277836 14.915009 7.128099 43 H 6.715612 6.093731 7.445780 14.696239 6.979269 44 H 3.257739 3.958141 4.082529 10.968941 4.115929 45 H 2.515376 4.185040 2.759196 9.212357 3.745352 46 H 5.631215 6.950420 2.986334 9.629687 6.655984 47 H 6.631675 7.912923 3.468297 10.537650 7.735495 48 H 6.078911 6.931772 4.176433 11.319068 6.977640 11 12 13 14 15 11 C 0.000000 12 C 2.521872 0.000000 13 C 3.376535 1.552397 0.000000 14 C 4.787700 2.542295 1.564006 0.000000 15 C 5.880979 3.914509 2.559521 1.532902 0.000000 16 C 5.443590 2.965457 2.519293 1.503169 2.479273 17 C 7.205468 4.782403 4.812480 3.912269 4.669820 18 C 6.664827 4.379525 4.265428 3.667799 4.343455 19 C 10.365980 8.961031 8.922408 8.914775 9.256528 20 C 7.379210 5.359549 5.278037 4.930212 5.474256 21 C 8.372964 6.405208 6.524666 6.142689 6.763630 22 C 9.251415 7.484147 7.590649 7.340288 7.878858 23 C 9.248096 7.672090 7.623011 7.538120 7.927633 24 C 8.357954 6.825589 6.590671 6.593846 6.867446 25 C 7.380972 5.626815 5.335136 5.232166 5.557870 26 C 3.298508 2.514215 1.523577 2.534634 2.995325 27 C 3.715531 3.581480 2.532380 3.619858 3.661984 28 C 4.379184 4.721707 3.806811 4.767105 4.655391 29 C 4.687710 5.080768 4.350507 5.121815 5.094898 30 C 4.358261 4.392345 3.848281 4.420286 4.636206 31 C 3.667638 3.108356 2.562043 3.123455 3.614981 32 H 3.129842 4.455190 5.212035 6.625423 7.624778 33 H 1.081178 2.857386 3.579645 4.861531 5.901349 34 H 4.378952 2.657121 1.921961 2.475972 3.068860 35 H 4.904646 2.737497 2.167646 1.093602 2.154212 36 H 8.124722 5.740399 5.871779 4.948578 5.669381 37 H 8.619742 6.560858 6.817944 6.309398 7.041049 38 H 10.091722 8.347286 8.553605 8.271853 8.857515 39 H 8.603971 7.281091 6.931204 7.069756 7.210110 40 H 6.826471 5.136056 4.615946 4.606998 4.786437 41 H 4.003440 3.821818 2.723783 3.860113 3.813777 42 H 5.520008 6.128683 5.434352 6.172796 6.059305 43 H 5.007393 5.073218 4.697539 5.095315 5.349517 44 H 2.723472 1.091316 2.188170 2.813056 4.223483 45 H 3.300829 1.091452 2.176489 2.731043 4.174186 46 H 6.060762 4.218441 2.781335 2.167862 1.092443 47 H 6.834321 4.708121 3.511275 2.170683 1.092973 48 H 5.862037 4.237242 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735482 6.607681 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719646 3.026244 2.501491 3.716134 1.402242 22 C 5.975445 4.403587 3.772379 2.451177 2.423296 23 C 6.322857 5.203691 4.267626 1.428957 2.798839 24 C 5.540657 4.941975 3.762320 2.451604 2.423591 25 C 4.157489 3.762157 2.485095 3.717191 1.401621 26 C 3.860761 6.240901 5.750922 10.286364 6.758527 27 C 4.869056 7.231766 6.548128 10.520069 7.364668 28 C 6.123420 8.524276 7.900750 11.855019 8.744370 29 C 6.573607 8.983663 8.547366 12.904732 9.541987 30 C 5.868580 8.213064 7.959341 12.724442 9.089803 31 C 4.527047 6.851260 6.606911 11.483765 7.761481 32 H 6.758526 7.930707 7.043808 8.882565 7.136743 33 H 5.722540 7.619977 7.213244 11.281420 8.075559 34 H 2.430955 4.179086 3.163856 7.097583 3.775255 35 H 2.118737 4.261010 4.330079 9.797715 5.699552 36 H 3.489918 1.080586 2.214891 6.603708 2.938924 37 H 4.826189 2.738204 2.728272 4.581820 2.162382 38 H 6.863470 5.067057 4.646696 2.673227 3.406842 39 H 6.182875 5.881436 4.632027 2.674419 3.407154 40 H 3.778452 4.032859 2.685236 4.591847 2.151397 41 H 4.886261 7.128788 6.269239 9.755599 6.899045 42 H 7.638087 10.050613 9.624049 13.922549 10.612539 43 H 6.513910 8.773878 8.661449 13.618663 9.866637 44 H 3.379846 5.136011 5.003905 9.876007 6.124085 45 H 2.551911 3.918844 3.530734 8.121783 4.475406 46 H 2.763979 4.793451 4.183915 8.566042 5.079270 47 H 2.689683 4.480799 4.392782 9.428156 5.578144 48 H 3.434282 5.703981 5.399762 10.234442 6.521949 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426821 1.400862 0.000000 25 C 2.414528 2.788911 2.410298 1.385655 0.000000 26 C 8.032254 9.073202 9.026369 7.917266 6.706578 27 C 8.697559 9.605105 9.358694 8.136139 7.051324 28 C 10.080353 10.988216 10.717689 9.473450 8.413016 29 C 10.841529 11.849046 11.704908 10.515434 9.373683 30 C 10.323885 11.431274 11.449935 10.355106 9.124458 31 C 8.970087 10.101230 10.181091 9.138482 7.876131 32 H 7.917236 8.365086 8.089090 7.319481 6.812138 33 H 9.096740 10.059812 10.113527 9.206201 8.149334 34 H 5.106748 6.000215 5.844639 4.726412 3.533582 35 H 6.800755 8.070078 8.397957 7.541052 6.166344 36 H 2.928516 4.248983 5.272022 5.286251 4.290064 37 H 1.085087 2.132821 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158354 3.409018 3.873519 39 H 3.873716 3.409324 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394009 2.142933 1.084233 41 H 8.249607 9.042505 8.664809 7.390216 6.406710 42 H 11.918941 12.915467 12.742526 11.532535 10.412693 43 H 11.054219 12.213816 12.315567 11.266708 10.003445 44 H 7.090874 8.248165 8.557975 7.779320 6.543228 45 H 5.418976 6.518625 6.814165 6.092885 4.902396 46 H 6.434517 7.421076 7.300057 6.144444 4.914854 47 H 6.773546 7.929197 8.084595 7.121584 5.810547 48 H 7.826555 8.928639 8.928152 7.816277 6.534874 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395956 2.380279 2.723385 2.395500 1.384939 32 H 5.626323 5.611820 6.434447 7.199664 7.211730 33 H 3.139083 3.651109 4.059729 4.058431 3.593001 34 H 3.193685 3.609096 4.993778 5.875526 5.632160 35 H 2.761127 4.038797 4.995883 5.052050 4.099011 36 H 7.294960 8.307921 9.595262 10.023949 9.208584 37 H 8.336540 9.142954 10.512594 11.160010 10.517947 38 H 10.052535 10.629931 12.015190 12.846583 12.382716 39 H 8.139593 8.173563 9.456777 10.591361 10.572976 40 H 5.885281 6.113556 7.452922 8.462777 8.305576 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411440 3.870182 3.380227 2.164331 1.084429 44 H 2.738362 3.986807 4.924684 4.980567 4.046573 45 H 3.459715 4.486824 5.711446 6.134234 5.429871 46 H 3.321291 3.651945 4.734079 5.439957 5.222887 47 H 4.004646 4.723696 5.636629 5.958196 5.404403 48 H 2.663038 3.187348 3.924799 4.234172 3.847351 31 32 33 34 35 31 C 0.000000 32 H 6.474750 0.000000 33 H 3.096635 4.161173 0.000000 34 H 4.431781 5.006258 4.955044 0.000000 35 H 2.827930 7.117712 4.774114 3.479570 0.000000 36 H 7.848880 8.734539 8.544535 5.221371 5.204330 37 H 9.140949 8.379656 9.278474 5.636667 6.814509 38 H 11.036719 9.124267 10.903856 7.024777 8.939325 39 H 9.433585 7.367220 9.477065 5.013436 8.079077 40 H 7.116482 6.442440 7.555930 2.745148 5.623863 41 H 3.368759 5.269179 4.209886 3.169421 4.519594 42 H 3.389588 7.981388 4.825446 6.929591 6.059130 43 H 2.135596 8.002044 4.102809 6.553201 4.570975 44 H 2.802975 5.152988 2.684246 3.639717 2.561262 45 H 4.102919 4.594120 3.789915 2.552692 3.023434 46 H 4.246933 7.399139 6.235497 2.645295 3.062039 47 H 4.425973 8.583119 6.822663 3.878725 2.513590 48 H 3.064512 7.871970 5.722026 3.742023 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306231 0.000000 38 H 4.708673 2.457352 0.000000 39 H 6.300851 4.958543 4.304358 0.000000 40 H 4.762386 4.299319 4.957738 2.473261 0.000000 41 H 8.205808 8.805915 10.089078 7.325657 5.423835 42 H 11.086978 12.243190 13.918274 11.567059 9.481676 43 H 9.720082 11.164963 13.133962 11.536912 9.226422 44 H 6.026945 7.105330 9.057740 8.292713 6.097780 45 H 4.824252 5.524341 7.339435 6.662755 4.587140 46 H 5.804904 6.869976 8.446134 6.371983 4.036505 47 H 5.371494 6.958559 8.857936 7.541268 5.154899 48 H 6.700661 8.106387 9.918051 8.081854 5.697035 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953017 2.522812 0.000000 44 H 4.472758 5.980393 4.525140 0.000000 45 H 4.562843 7.193157 6.080592 1.772827 0.000000 46 H 3.490851 6.395497 6.058333 4.762408 4.401567 47 H 4.892010 6.872572 5.984578 4.908076 4.821359 48 H 3.550088 5.131425 4.545187 4.413758 4.734833 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305668 0.0724292 0.0656209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9870315361 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= -0.000013 -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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1900. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 2392 2214. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 59. Iteration 1 A^-1*A deviation from orthogonality is 2.75D-15 for 2856 2396. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 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 -0.000000051 0.000000037 -0.000000047 2 9 0.000000203 0.000000696 0.000000401 3 9 0.000000096 0.000000863 0.000000182 4 8 0.000000006 0.000000110 -0.000000113 5 7 0.000000142 0.000000005 0.000000444 6 7 0.000000273 -0.000000271 0.000000624 7 7 0.000000211 -0.000000064 0.000000776 8 7 -0.000000079 -0.000000126 -0.000000235 9 7 -0.000000454 -0.000001486 -0.000000807 10 6 0.000000299 -0.000000295 0.000000519 11 6 0.000000385 0.000000226 0.000000702 12 6 0.000000267 0.000000071 0.000000303 13 6 0.000000150 0.000000315 0.000000184 14 6 0.000000022 0.000000268 -0.000000041 15 6 -0.000000141 0.000000517 -0.000000254 16 6 -0.000000141 0.000000095 -0.000000197 17 6 -0.000000089 -0.000000212 -0.000000357 18 6 -0.000000194 -0.000000409 -0.000000069 19 6 -0.000000176 -0.000001431 -0.000000527 20 6 -0.000000208 -0.000000550 -0.000000411 21 6 -0.000000239 -0.000000792 -0.000000531 22 6 -0.000000358 -0.000000996 -0.000000479 23 6 -0.000000405 -0.000001018 -0.000000594 24 6 -0.000000343 -0.000000801 -0.000000770 25 6 -0.000000273 -0.000000582 -0.000000450 26 6 0.000000143 0.000000533 0.000000184 27 6 0.000000136 0.000000548 0.000000134 28 6 0.000000120 0.000000825 0.000000188 29 6 0.000000234 0.000001007 0.000000383 30 6 0.000000250 0.000000950 0.000000449 31 6 0.000000129 0.000000775 0.000000263 32 1 0.000000280 -0.000000441 0.000000658 33 1 0.000000375 0.000000326 0.000000800 34 1 -0.000000069 -0.000000043 -0.000000015 35 1 0.000000061 0.000000495 0.000000061 36 1 -0.000000127 -0.000000398 -0.000000293 37 1 -0.000000168 -0.000000803 -0.000000325 38 1 -0.000000268 -0.000001233 -0.000000482 39 1 -0.000000302 -0.000000868 -0.000000623 40 1 -0.000000230 -0.000000436 -0.000000455 41 1 0.000000023 0.000000437 0.000000063 42 1 0.000000254 0.000001184 0.000000440 43 1 0.000000288 0.000001109 0.000000541 44 1 0.000000228 0.000000221 0.000000457 45 1 0.000000100 -0.000000049 0.000000334 46 1 -0.000000141 0.000000421 -0.000000382 47 1 -0.000000151 0.000000558 -0.000000402 48 1 -0.000000066 0.000000714 -0.000000230 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001486 RMS 0.000000481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000235 RMS 0.000000042 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=-5.86D-12 R= 8.53D-01 Trust test= 8.53D-01 RLast= 5.46D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 -1 1 -1 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00204 0.00297 0.00325 0.00407 0.00718 Eigenvalues --- 0.00865 0.00960 0.01305 0.01431 0.01649 Eigenvalues --- 0.01805 0.01913 0.02038 0.02072 0.02078 Eigenvalues --- 0.02139 0.02151 0.02169 0.02184 0.02193 Eigenvalues --- 0.02202 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02260 0.02262 0.02276 0.02295 0.02402 Eigenvalues --- 0.02442 0.02499 0.03205 0.04544 0.04770 Eigenvalues --- 0.04907 0.05022 0.05434 0.05546 0.05599 Eigenvalues --- 0.05751 0.05919 0.06438 0.06714 0.07350 Eigenvalues --- 0.07418 0.08511 0.08632 0.09809 0.12684 Eigenvalues --- 0.14936 0.15372 0.15828 0.15889 0.15957 Eigenvalues --- 0.15983 0.16001 0.16001 0.16009 0.16013 Eigenvalues --- 0.16025 0.16062 0.16136 0.16902 0.18179 Eigenvalues --- 0.19065 0.19451 0.20684 0.21706 0.22114 Eigenvalues --- 0.22232 0.22877 0.23079 0.23479 0.23813 Eigenvalues --- 0.24241 0.24542 0.24795 0.24908 0.25007 Eigenvalues --- 0.25096 0.25358 0.25737 0.26215 0.26689 Eigenvalues --- 0.27458 0.28451 0.29532 0.29872 0.30695 Eigenvalues --- 0.32529 0.33491 0.34459 0.34506 0.34551 Eigenvalues --- 0.34690 0.34702 0.34799 0.34951 0.35345 Eigenvalues --- 0.35419 0.35452 0.35478 0.35495 0.35533 Eigenvalues --- 0.35668 0.35900 0.35987 0.36461 0.36919 Eigenvalues --- 0.39671 0.40886 0.41399 0.42117 0.42457 Eigenvalues --- 0.42941 0.43962 0.45500 0.45696 0.46743 Eigenvalues --- 0.46889 0.46970 0.47408 0.47687 0.47820 Eigenvalues --- 0.48090 0.48655 0.49260 0.51309 0.51823 Eigenvalues --- 0.52738 0.54041 0.54347 0.56634 0.59534 Eigenvalues --- 0.62419 0.68111 1.26561 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-3.19353704D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.03755785D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002441 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 0.00000 0.00000 0.00000 0.00000 3.27903 R2 3.23777 -0.00000 0.00000 -0.00000 -0.00000 3.23777 R3 2.55707 0.00000 0.00000 0.00000 0.00000 2.55707 R4 2.53667 -0.00000 0.00000 -0.00000 -0.00000 2.53667 R5 2.64916 -0.00000 0.00000 -0.00000 -0.00000 2.64916 R6 1.84578 0.00000 0.00000 -0.00000 -0.00000 1.84578 R7 2.54818 0.00000 0.00000 0.00000 0.00000 2.54818 R8 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R9 2.72919 -0.00000 0.00000 -0.00000 -0.00000 2.72919 R10 2.49586 0.00000 0.00000 -0.00000 -0.00000 2.49586 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49618 -0.00000 0.00000 -0.00000 -0.00000 2.49618 R13 2.46433 0.00000 0.00000 0.00000 0.00000 2.46433 R14 2.60306 0.00000 0.00000 0.00000 0.00000 2.60306 R15 2.19649 -0.00000 0.00000 -0.00000 -0.00000 2.19649 R16 2.04433 0.00000 0.00000 -0.00000 -0.00000 2.04433 R17 2.04313 -0.00000 0.00000 0.00000 0.00000 2.04313 R18 2.93360 0.00000 0.00000 -0.00000 -0.00000 2.93360 R19 2.06229 -0.00000 0.00000 0.00000 0.00000 2.06229 R20 2.06255 0.00000 0.00000 0.00000 0.00000 2.06255 R21 2.95554 0.00000 0.00000 0.00000 0.00000 2.95554 R22 2.87914 0.00000 0.00000 0.00000 0.00000 2.87914 R23 2.89676 -0.00000 0.00000 -0.00000 -0.00000 2.89676 R24 2.84058 0.00000 0.00000 -0.00000 -0.00000 2.84058 R25 2.06661 0.00000 0.00000 -0.00000 -0.00000 2.06661 R26 2.06442 0.00000 0.00000 0.00000 0.00000 2.06442 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59095 -0.00000 0.00000 -0.00000 -0.00000 2.59094 R30 2.04201 -0.00000 0.00000 0.00000 0.00000 2.04201 R31 2.77577 -0.00000 0.00000 -0.00000 -0.00000 2.77577 R32 2.70034 0.00000 0.00000 0.00000 0.00000 2.70034 R33 2.64985 -0.00000 0.00000 -0.00000 -0.00000 2.64985 R34 2.64868 -0.00000 0.00000 0.00000 0.00000 2.64868 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05052 -0.00000 0.00000 0.00000 0.00000 2.05052 R37 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64725 0.00000 0.00000 0.00000 0.00000 2.64725 R40 2.61851 -0.00000 0.00000 -0.00000 -0.00000 2.61851 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 2.63625 0.00000 0.00000 0.00000 0.00000 2.63625 R44 2.63798 0.00000 0.00000 0.00000 0.00000 2.63798 R45 2.61936 0.00000 0.00000 0.00000 0.00000 2.61936 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61876 -0.00000 0.00000 -0.00000 -0.00000 2.61876 R48 2.62818 -0.00000 0.00000 -0.00000 -0.00000 2.62818 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61715 -0.00000 0.00000 -0.00000 -0.00000 2.61715 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56465 0.00000 0.00000 -0.00000 -0.00000 1.56465 A2 1.85758 -0.00000 0.00000 0.00000 0.00000 1.85758 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.11036 0.00000 0.00000 0.00000 0.00000 2.11036 A5 2.25826 -0.00000 0.00000 -0.00000 -0.00000 2.25826 A6 1.78747 -0.00000 0.00000 -0.00000 -0.00000 1.78747 A7 1.78454 0.00000 0.00000 0.00000 0.00000 1.78454 A8 1.96018 0.00000 0.00000 -0.00000 -0.00000 1.96018 A9 2.01053 0.00000 0.00000 0.00000 0.00000 2.01053 A10 2.12142 -0.00000 0.00000 -0.00000 -0.00000 2.12142 A11 2.15121 -0.00000 0.00000 -0.00000 -0.00000 2.15121 A12 1.92827 -0.00000 0.00000 0.00000 0.00000 1.92827 A13 2.14580 -0.00000 0.00000 -0.00000 -0.00000 2.14580 A14 2.20906 0.00000 0.00000 0.00000 0.00000 2.20906 A15 1.96613 0.00000 0.00000 0.00000 0.00000 1.96613 A16 1.90001 -0.00000 0.00000 -0.00000 -0.00000 1.90001 A17 1.85811 -0.00000 0.00000 0.00000 0.00000 1.85811 A18 1.92877 -0.00000 0.00000 -0.00000 -0.00000 1.92877 A19 1.91261 -0.00000 0.00000 0.00000 0.00000 1.91261 A20 1.89580 0.00000 0.00000 -0.00000 -0.00000 1.89580 A21 1.91772 0.00000 0.00000 0.00000 0.00000 1.91772 A22 1.92664 0.00000 0.00000 -0.00000 -0.00000 1.92664 A23 1.87161 -0.00000 0.00000 0.00000 0.00000 1.87161 A24 1.90814 -0.00000 0.00000 -0.00000 -0.00000 1.90814 A25 1.91361 0.00000 0.00000 -0.00000 -0.00000 1.91361 A26 1.92589 0.00000 0.00000 0.00000 0.00000 1.92589 A27 1.94557 0.00000 0.00000 -0.00000 -0.00000 1.94557 A28 1.92735 -0.00000 0.00000 -0.00000 -0.00000 1.92735 A29 1.88481 -0.00000 0.00000 -0.00000 -0.00000 1.88481 A30 1.91094 0.00000 0.00000 0.00000 0.00000 1.91094 A31 1.90346 0.00000 0.00000 0.00000 0.00000 1.90346 A32 1.89059 -0.00000 0.00000 0.00000 0.00000 1.89059 A33 1.92333 -0.00000 0.00000 -0.00000 -0.00000 1.92333 A34 1.92668 0.00000 0.00000 0.00000 0.00000 1.92668 A35 1.93064 0.00000 0.00000 0.00000 0.00000 1.93064 A36 1.89681 0.00000 0.00000 0.00000 0.00000 1.89681 A37 1.89567 -0.00000 0.00000 -0.00000 -0.00000 1.89567 A38 1.88984 -0.00000 0.00000 0.00000 0.00000 1.88984 A39 1.98237 -0.00000 0.00000 -0.00000 -0.00000 1.98237 A40 2.14282 0.00000 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3.13842 -0.00000 0.00000 -0.00000 -0.00000 3.13842 D122 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D123 -0.00389 0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14058 0.00000 0.00000 0.00000 0.00000 3.14058 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=-1.220764D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963926 7.975240 6.692538 2 9 0 -2.001262 10.812189 2.800645 3 9 0 2.380800 9.369824 -0.041605 4 8 0 1.081698 8.427954 4.472778 5 7 0 1.113054 11.199954 5.092891 6 7 0 2.115477 10.928003 5.952818 7 7 0 2.702470 12.609313 4.559580 8 7 0 -0.488441 7.381181 6.490045 9 7 0 3.763514 4.213854 11.973991 10 6 0 3.041945 11.797884 5.593169 11 6 0 1.480406 12.199230 4.271092 12 6 0 -0.110831 10.433494 5.113690 13 6 0 -0.055745 9.193707 4.181044 14 6 0 -1.351868 8.340587 4.376919 15 6 0 -1.362342 7.116069 3.454837 16 6 0 -1.474212 7.892835 5.806627 17 6 0 -2.183557 7.277744 8.049044 18 6 0 -0.863939 7.032997 7.768803 19 6 0 2.979735 4.694523 11.262892 20 6 0 0.123598 6.439553 8.679948 21 6 0 -0.114757 6.363685 10.059698 22 6 0 0.815708 5.790194 10.909674 23 6 0 2.015249 5.284737 10.389202 24 6 0 2.268858 5.362391 9.013677 25 6 0 1.328746 5.935225 8.172196 26 6 0 0.065418 9.648016 2.731834 27 6 0 1.181933 9.294133 1.974007 28 6 0 1.294473 9.726229 0.661791 29 6 0 0.328224 10.510807 0.052518 30 6 0 -0.790359 10.871021 0.796340 31 6 0 -0.900854 10.438654 2.107410 32 1 0 3.995471 11.851812 6.101299 33 1 0 0.834161 12.593250 3.499041 34 1 0 0.907120 7.988417 5.327387 35 1 0 -2.211774 8.973374 4.140049 36 1 0 -2.733599 7.070153 8.955701 37 1 0 -1.028445 6.771521 10.479528 38 1 0 0.624308 5.738335 11.976029 39 1 0 3.197524 4.971550 8.611790 40 1 0 1.519876 5.989429 7.106319 41 1 0 1.956960 8.682336 2.418514 42 1 0 0.450742 10.829935 -0.976321 43 1 0 -1.578962 11.482782 0.372262 44 1 0 -0.940228 11.085488 4.834447 45 1 0 -0.254945 10.108833 6.145724 46 1 0 -0.479311 6.499200 3.636942 47 1 0 -2.254891 6.511460 3.634821 48 1 0 -1.362580 7.423907 2.406342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911398 0.000000 3 F 8.709743 5.418604 0.000000 4 O 4.636740 4.240901 4.791078 0.000000 5 N 5.438696 3.886349 5.596392 2.840688 0.000000 6 N 5.921683 5.186245 6.199308 3.083742 1.348438 7 N 7.624447 5.333723 5.636370 4.485332 2.190196 8 N 2.553808 5.260429 7.406057 2.762324 4.370338 9 N 9.343459 12.685461 13.148020 9.012157 10.157759 10 C 7.203590 5.848395 6.171164 4.056387 2.080486 11 C 6.592237 4.025930 5.235991 3.797653 1.344937 12 C 4.083617 3.011198 5.823803 2.419728 1.444226 13 C 4.031101 2.882711 4.878374 1.401877 2.494510 14 C 2.845049 3.002527 5.874988 2.437019 3.842451 15 C 3.712944 3.807556 5.596036 2.954754 5.048655 16 C 1.735187 4.223308 7.158521 2.932266 4.259155 17 C 1.713355 6.330183 9.522014 4.977404 5.915253 18 C 2.540889 6.344950 8.774483 4.073719 5.332217 19 C 8.184030 11.569174 12.247808 7.977888 9.158277 20 C 3.980067 7.628969 9.473485 4.750997 6.042137 21 C 4.696024 8.720203 10.830558 6.075063 7.040326 22 C 6.069950 9.945456 11.627285 6.961477 7.949143 23 C 6.759905 10.211330 11.208179 6.764274 7.990911 24 C 6.292590 9.302471 9.903038 5.605960 7.126401 25 C 4.977759 7.982937 8.964920 4.467709 6.102951 26 C 5.259494 2.373014 3.623582 2.356324 3.013410 27 C 6.418112 3.622230 2.346423 2.646539 3.655727 28 C 7.587479 4.076257 1.342347 4.031676 4.673267 29 C 7.833084 3.615181 2.350270 4.944157 5.147449 30 C 6.919183 2.342432 3.607214 4.794723 4.710788 31 C 5.598935 1.353145 4.065700 3.683530 3.680828 32 H 7.988153 6.923579 6.819289 4.781733 3.122521 33 H 6.778636 3.420462 5.031773 4.284755 2.135278 34 H 4.104729 4.776693 5.736383 0.976743 3.226665 35 H 2.842042 2.284635 6.223756 3.354870 4.113399 36 H 2.448294 7.240433 10.601748 6.041251 6.839101 37 H 4.419991 8.731472 11.360825 6.578565 7.294717 38 H 6.767160 10.808575 12.676612 7.983861 8.800327 39 H 7.118226 9.742168 9.741308 5.792657 7.451220 40 H 4.921294 7.361811 7.953683 3.615791 5.600801 41 H 6.556095 4.511077 2.589298 2.247397 3.768669 42 H 8.866827 4.503122 2.594367 5.988346 6.116445 43 H 7.359814 2.554423 4.507282 5.764140 5.441624 44 H 4.149879 2.310159 6.143990 3.358791 2.072646 45 H 3.491390 3.838474 6.765821 2.722264 2.042162 46 H 4.205790 4.649473 5.472880 2.618293 5.172282 47 H 3.463382 4.388217 6.570843 3.938012 5.954074 48 H 4.608660 3.470424 4.877697 3.354513 5.254031 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432714 6.421992 0.000000 9 N 9.167897 11.250912 7.627892 0.000000 10 C 1.320751 1.357191 5.724970 9.937456 0.000000 11 C 2.201712 1.320921 5.658066 11.327553 2.085035 12 C 2.430046 3.599429 3.369504 10.037838 3.468639 13 C 3.295629 4.406519 2.967147 10.005782 4.286201 14 C 4.604417 5.890080 2.476140 10.045524 5.721692 15 C 5.732885 6.922346 3.169617 10.357279 6.774186 16 C 4.703136 6.422224 1.304069 8.888479 5.974165 17 C 6.016664 8.029648 2.305341 7.756306 7.332725 18 C 5.229320 7.356201 1.377481 6.858898 6.534023 19 C 8.234081 10.375701 6.482780 1.162331 9.088859 20 C 5.617027 7.854549 2.461083 5.390125 6.837884 21 C 6.532489 8.786122 3.730598 4.829832 7.710069 22 C 7.256507 9.507047 4.874953 3.508159 8.325484 23 C 7.178997 9.386489 5.085958 2.591289 8.153349 24 C 6.353614 8.517328 4.248167 3.509501 7.328922 25 C 5.520183 7.712429 2.867505 4.831652 6.630022 26 C 4.026890 4.366232 4.423737 11.341230 4.654985 27 C 4.401361 4.470754 5.181133 11.509712 4.777735 28 C 5.487556 5.048503 6.530435 12.823740 5.627068 29 C 6.179147 5.509481 7.204391 13.913099 6.302354 30 C 5.919155 5.420654 6.684940 13.783886 6.209284 31 C 4.911708 4.869173 5.359638 12.563992 5.435411 32 H 2.099964 2.150013 6.343748 9.637464 1.081812 33 H 3.230455 2.148390 6.153133 12.272740 3.145201 34 H 3.239206 5.016522 1.915228 8.159881 4.374946 35 H 5.082500 6.127468 3.320759 10.942017 6.139298 36 H 6.885772 8.919587 3.349169 7.712392 8.186267 37 H 6.903021 9.112921 4.071764 5.633645 8.106103 38 H 8.089210 10.321474 5.833797 3.489794 9.127103 39 H 6.612132 8.660306 4.888196 3.492683 7.465595 40 H 5.106351 7.190778 2.519941 5.646309 6.192291 41 H 4.190400 4.534434 4.924465 10.702247 4.578456 42 H 7.126985 6.235596 8.277837 14.915011 7.128075 43 H 6.715598 6.093715 7.445779 14.696240 6.979251 44 H 3.257743 3.958137 4.082525 10.968939 4.115929 45 H 2.515383 4.185040 2.759196 9.212355 3.745356 46 H 5.631208 6.950430 2.986330 9.629681 6.655983 47 H 6.631672 7.912928 3.468294 10.537644 7.735494 48 H 6.078903 6.931775 4.176431 11.319063 6.977634 11 12 13 14 15 11 C 0.000000 12 C 2.521871 0.000000 13 C 3.376543 1.552397 0.000000 14 C 4.787703 2.542295 1.564006 0.000000 15 C 5.880987 3.914509 2.559521 1.532902 0.000000 16 C 5.443590 2.965454 2.519293 1.503169 2.479274 17 C 7.205455 4.782390 4.812476 3.912269 4.669826 18 C 6.664826 4.379518 4.265426 3.667798 4.343456 19 C 10.365996 8.961031 8.922407 8.914774 9.256524 20 C 7.379215 5.359544 5.278035 4.930211 5.474255 21 C 8.372939 6.405182 6.524652 6.142684 6.763634 22 C 9.251397 7.484126 7.590638 7.340284 7.878860 23 C 9.248110 7.672088 7.623010 7.538119 7.927630 24 C 8.357998 6.825606 6.590682 6.593848 6.867437 25 C 7.381014 5.626834 5.335148 5.232168 5.557861 26 C 3.298515 2.514215 1.523577 2.534635 2.995327 27 C 3.715545 3.581479 2.532380 3.619859 3.661987 28 C 4.379195 4.721706 3.806811 4.767106 4.655395 29 C 4.687714 5.080768 4.350507 5.121816 5.094902 30 C 4.358258 4.392346 3.848281 4.420287 4.636209 31 C 3.667635 3.108357 2.562043 3.123455 3.614983 32 H 3.129842 4.455190 5.212030 6.625423 7.624774 33 H 1.081178 2.857384 3.579659 4.861536 5.901363 34 H 4.378969 2.657121 1.921961 2.475972 3.068858 35 H 4.904643 2.737497 2.167647 1.093602 2.154212 36 H 8.124706 5.740385 5.871774 4.948579 5.669388 37 H 8.619689 6.560814 6.817919 6.309390 7.041057 38 H 10.091687 8.347254 8.553588 8.271848 8.857519 39 H 8.604040 7.281123 6.931224 7.069760 7.210097 40 H 6.826544 5.136097 4.615973 4.607004 4.786420 41 H 4.003459 3.821817 2.723782 3.860114 3.813780 42 H 5.520010 6.128683 5.434352 6.172797 6.059309 43 H 5.007385 5.073219 4.697539 5.095315 5.349520 44 H 2.723465 1.091316 2.188169 2.813052 4.223480 45 H 3.300826 1.091453 2.176489 2.731045 4.174187 46 H 6.060774 4.218439 2.781334 2.167862 1.092443 47 H 6.834326 4.708121 3.511275 2.170684 1.092973 48 H 5.862045 4.237243 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735481 6.607680 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719643 3.026247 2.501490 3.716135 1.402242 22 C 5.975443 4.403589 3.772379 2.451178 2.423296 23 C 6.322856 5.203690 4.267625 1.428958 2.798838 24 C 5.540658 4.941972 3.762319 2.451604 2.423591 25 C 4.157491 3.762154 2.485095 3.717191 1.401621 26 C 3.860761 6.240898 5.750921 10.286364 6.758526 27 C 4.869058 7.231765 6.548129 10.520071 7.364668 28 C 6.123422 8.524276 7.900751 11.855020 8.744371 29 C 6.573608 8.983661 8.547366 12.904733 9.541987 30 C 5.868580 8.213061 7.959340 12.724443 9.089802 31 C 4.527046 6.851255 6.606908 11.483765 7.761479 32 H 6.758533 7.930713 7.043821 8.882598 7.136762 33 H 5.722538 7.619958 7.213239 11.281434 8.075560 34 H 2.430956 4.179086 3.163856 7.097583 3.775254 35 H 2.118737 4.261010 4.330079 9.797715 5.699552 36 H 3.489918 1.080586 2.214890 6.603706 2.938923 37 H 4.826184 2.738210 2.728271 4.581822 2.162382 38 H 6.863467 5.067061 4.646696 2.673227 3.406842 39 H 6.182877 5.881433 4.632026 2.674418 3.407154 40 H 3.778455 4.032853 2.685236 4.591848 2.151397 41 H 4.886263 7.128789 6.269241 9.755600 6.899046 42 H 7.638088 10.050612 9.624048 13.922550 10.612539 43 H 6.513909 8.773874 8.661447 13.618663 9.866635 44 H 3.379838 5.135992 5.003893 9.876003 6.124076 45 H 2.551910 3.918831 3.530726 8.121780 4.475399 46 H 2.763979 4.793457 4.183916 8.566036 5.079268 47 H 2.689684 4.480809 4.392785 9.428151 5.578143 48 H 3.434282 5.703986 5.399763 10.234437 6.521948 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788973 2.426822 1.400863 0.000000 25 C 2.414528 2.788912 2.410298 1.385655 0.000000 26 C 8.032241 9.073191 9.026368 7.917277 6.706590 27 C 8.697548 9.605095 9.358695 8.136151 7.051338 28 C 10.080342 10.988207 10.717690 9.473463 8.413029 29 C 10.841518 11.849036 11.704908 10.515446 9.373695 30 C 10.323872 11.431263 11.449935 10.355116 9.124469 31 C 8.970073 10.101219 10.181090 9.138492 7.876142 32 H 7.917224 8.365081 8.089120 7.319544 6.812198 33 H 9.096711 10.059790 10.113537 9.206241 8.149373 34 H 5.106736 6.000205 5.844639 4.726423 3.533596 35 H 6.800751 8.070075 8.397957 7.541055 6.166348 36 H 2.928522 4.248986 5.272020 5.286244 4.290057 37 H 1.085087 2.132822 3.388622 3.873832 3.402870 38 H 2.146999 1.084637 2.158354 3.409019 3.873519 39 H 3.873717 3.409325 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394010 2.142933 1.084233 41 H 8.249597 9.042496 8.664810 7.390229 6.406725 42 H 11.918930 12.915458 12.742527 11.532546 10.412705 43 H 11.054206 12.213805 12.315567 11.266718 10.003455 44 H 7.090844 8.248140 8.557970 7.779333 6.543242 45 H 5.418946 6.518601 6.814160 6.092901 4.902415 46 H 6.434522 7.421078 7.300052 6.144432 4.914841 47 H 6.773556 7.929204 8.084590 7.121569 5.810531 48 H 7.826557 8.928640 8.928148 7.816269 6.534866 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395957 2.380279 2.723385 2.395500 1.384939 32 H 5.626307 5.611797 6.434418 7.199635 7.211707 33 H 3.139104 3.651144 4.059764 4.058456 3.593012 34 H 3.193686 3.609097 4.993778 5.875526 5.632160 35 H 2.761126 4.038796 4.995882 5.052049 4.099009 36 H 7.294957 8.307920 9.595262 10.023947 9.208581 37 H 8.336517 9.142934 10.512574 11.159988 10.517924 38 H 10.052518 10.629916 12.015174 12.846567 12.382698 39 H 8.139614 8.173586 9.456800 10.591382 10.572996 40 H 5.885307 6.113584 7.452948 8.462801 8.305599 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411440 3.870182 3.380227 2.164331 1.084430 44 H 2.738363 3.986808 4.924686 4.980570 4.046575 45 H 3.459716 4.486823 5.711445 6.134234 5.429873 46 H 3.321294 3.651949 4.734084 5.439962 5.222891 47 H 4.004648 4.723699 5.636633 5.958200 5.404406 48 H 2.663041 3.187351 3.924803 4.234177 3.847355 31 32 33 34 35 31 C 0.000000 32 H 6.474733 0.000000 33 H 3.096643 4.161173 0.000000 34 H 4.431781 5.006264 4.955064 0.000000 35 H 2.827929 7.117711 4.774109 3.479571 0.000000 36 H 7.848876 8.734544 8.544510 5.221370 5.204331 37 H 9.140925 8.379617 9.278417 5.636648 6.814501 38 H 11.036701 9.124243 10.903817 7.024763 8.939320 39 H 9.433605 7.367312 9.477130 5.013456 8.079083 40 H 7.116505 6.442529 7.555999 2.745182 5.623869 41 H 3.368759 5.269157 4.209924 3.169421 4.519594 42 H 3.389588 7.981356 4.825469 6.929591 6.059129 43 H 2.135596 8.002022 4.102810 6.553201 4.570973 44 H 2.802977 5.152989 2.684234 3.639716 2.561258 45 H 4.102922 4.594126 3.789909 2.552692 3.023439 46 H 4.246936 7.399134 6.235517 2.645290 3.062039 47 H 4.425975 8.583118 6.822672 3.878723 2.513590 48 H 3.064515 7.871961 5.722043 3.742020 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306247 0.000000 38 H 4.708679 2.457353 0.000000 39 H 6.300843 4.958543 4.304358 0.000000 40 H 4.762376 4.299319 4.957738 2.473262 0.000000 41 H 8.205808 8.805896 10.089064 7.325681 5.423865 42 H 11.086976 12.243169 13.918257 11.567081 9.481699 43 H 9.720077 11.164939 13.133944 11.536931 9.226443 44 H 6.026925 7.105282 9.057705 8.292740 6.097814 45 H 4.824238 5.524292 7.339401 6.662785 4.587181 46 H 5.804912 6.869985 8.446140 6.371966 4.036483 47 H 5.371505 6.958578 8.857949 7.541245 5.154869 48 H 6.700667 8.106391 9.918054 8.081843 5.697022 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953017 2.522813 0.000000 44 H 4.472758 5.980395 4.525143 0.000000 45 H 4.562840 7.193157 6.080594 1.772827 0.000000 46 H 3.490854 6.395502 6.058337 4.762405 4.401566 47 H 4.892013 6.872576 5.984581 4.908073 4.821360 48 H 3.550090 5.131430 4.545192 4.413757 4.734835 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305669 0.0724291 0.0656209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9869302639 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= 0.000021 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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2107. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 3009 2537. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 237. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 2965 2786. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 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 -0.000000047 0.000000062 -0.000000177 2 9 0.000000241 0.000000687 0.000000404 3 9 0.000000132 0.000000840 0.000000154 4 8 0.000000033 0.000000174 -0.000000061 5 7 0.000000345 -0.000000015 0.000000571 6 7 0.000000087 -0.000000161 0.000000362 7 7 0.000000512 -0.000000002 0.000000781 8 7 -0.000000161 -0.000000095 -0.000000228 9 7 -0.000000446 -0.000001496 -0.000000801 10 6 0.000000270 -0.000000271 0.000000691 11 6 0.000000220 0.000000005 0.000000711 12 6 0.000000119 0.000000134 0.000000366 13 6 -0.000000012 0.000000297 0.000000026 14 6 -0.000000001 0.000000338 -0.000000082 15 6 -0.000000074 0.000000533 -0.000000273 16 6 0.000000002 0.000000070 -0.000000009 17 6 -0.000000160 -0.000000296 -0.000000168 18 6 -0.000000063 -0.000000265 -0.000000484 19 6 -0.000000417 -0.000001267 -0.000000713 20 6 -0.000000177 -0.000000613 -0.000000395 21 6 -0.000000196 -0.000000838 -0.000000343 22 6 -0.000000231 -0.000001100 -0.000000539 23 6 -0.000000299 -0.000001068 -0.000000638 24 6 -0.000000278 -0.000000829 -0.000000436 25 6 -0.000000269 -0.000000572 -0.000000475 26 6 0.000000109 0.000000515 0.000000221 27 6 0.000000052 0.000000595 0.000000177 28 6 0.000000140 0.000000791 0.000000281 29 6 0.000000231 0.000001010 0.000000344 30 6 0.000000213 0.000000979 0.000000432 31 6 0.000000206 0.000000694 0.000000414 32 1 0.000000292 -0.000000421 0.000000643 33 1 0.000000355 0.000000329 0.000000720 34 1 -0.000000058 -0.000000088 -0.000000002 35 1 0.000000039 0.000000454 0.000000068 36 1 -0.000000190 -0.000000385 -0.000000284 37 1 -0.000000215 -0.000000835 -0.000000336 38 1 -0.000000297 -0.000001252 -0.000000535 39 1 -0.000000343 -0.000000805 -0.000000644 40 1 -0.000000219 -0.000000390 -0.000000467 41 1 0.000000039 0.000000424 0.000000023 42 1 0.000000240 0.000001191 0.000000421 43 1 0.000000293 0.000001115 0.000000524 44 1 0.000000220 0.000000238 0.000000483 45 1 0.000000177 -0.000000102 0.000000253 46 1 -0.000000177 0.000000409 -0.000000387 47 1 -0.000000168 0.000000560 -0.000000391 48 1 -0.000000072 0.000000723 -0.000000203 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001496 RMS 0.000000480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000145 RMS 0.000000039 Search for a local minimum. Step number 86 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 86 DE= -9.09D-13 DEPred=-1.22D-11 R= 7.45D-02 Trust test= 7.45D-02 RLast= 7.98D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 -1 1 ITU= -1 1 0 -1 1 0 Eigenvalues --- 0.00201 0.00315 0.00330 0.00412 0.00705 Eigenvalues --- 0.00865 0.00953 0.01294 0.01441 0.01650 Eigenvalues --- 0.01805 0.01912 0.02037 0.02072 0.02078 Eigenvalues --- 0.02139 0.02149 0.02168 0.02184 0.02193 Eigenvalues --- 0.02202 0.02211 0.02219 0.02236 0.02241 Eigenvalues --- 0.02260 0.02262 0.02277 0.02293 0.02397 Eigenvalues --- 0.02443 0.02499 0.03200 0.04540 0.04773 Eigenvalues --- 0.04885 0.05028 0.05426 0.05540 0.05596 Eigenvalues --- 0.05752 0.05905 0.06413 0.06716 0.07362 Eigenvalues --- 0.07398 0.08514 0.08624 0.09806 0.12695 Eigenvalues --- 0.14952 0.15374 0.15767 0.15892 0.15956 Eigenvalues --- 0.15983 0.16001 0.16001 0.16009 0.16013 Eigenvalues --- 0.16025 0.16062 0.16137 0.16911 0.18073 Eigenvalues --- 0.19079 0.19440 0.20720 0.21630 0.22098 Eigenvalues --- 0.22186 0.22863 0.23084 0.23480 0.23814 Eigenvalues --- 0.24251 0.24522 0.24794 0.24906 0.25008 Eigenvalues --- 0.25097 0.25363 0.25739 0.26215 0.26703 Eigenvalues --- 0.27477 0.28468 0.29531 0.29886 0.30706 Eigenvalues --- 0.32508 0.33480 0.34460 0.34502 0.34552 Eigenvalues --- 0.34692 0.34696 0.34806 0.34961 0.35345 Eigenvalues --- 0.35419 0.35452 0.35478 0.35495 0.35533 Eigenvalues --- 0.35669 0.35900 0.35986 0.36460 0.36863 Eigenvalues --- 0.39659 0.40843 0.41409 0.42099 0.42456 Eigenvalues --- 0.42956 0.43902 0.45500 0.45722 0.46763 Eigenvalues --- 0.46883 0.46970 0.47314 0.47688 0.47816 Eigenvalues --- 0.48088 0.48649 0.49325 0.51239 0.51829 Eigenvalues --- 0.52739 0.54045 0.54339 0.56632 0.59544 Eigenvalues --- 0.62439 0.68082 1.26537 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-3.16532448D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01171374D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002452 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 -0.00000 0.00000 -0.00000 -0.00000 3.27903 R2 3.23777 0.00000 0.00000 0.00000 0.00000 3.23777 R3 2.55707 -0.00000 0.00000 -0.00000 -0.00000 2.55707 R4 2.53667 0.00000 0.00000 0.00000 0.00000 2.53667 R5 2.64916 0.00000 0.00000 0.00000 0.00000 2.64916 R6 1.84578 0.00000 0.00000 -0.00000 -0.00000 1.84578 R7 2.54818 -0.00000 0.00000 -0.00000 -0.00000 2.54818 R8 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R9 2.72919 0.00000 0.00000 0.00000 0.00000 2.72919 R10 2.49586 -0.00000 0.00000 0.00000 0.00000 2.49586 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49618 0.00000 0.00000 0.00000 0.00000 2.49618 R13 2.46433 -0.00000 0.00000 -0.00000 -0.00000 2.46433 R14 2.60306 -0.00000 0.00000 -0.00000 -0.00000 2.60306 R15 2.19649 -0.00000 0.00000 0.00000 0.00000 2.19649 R16 2.04433 0.00000 0.00000 0.00000 0.00000 2.04433 R17 2.04313 0.00000 0.00000 -0.00000 -0.00000 2.04313 R18 2.93360 -0.00000 0.00000 0.00000 0.00000 2.93360 R19 2.06229 0.00000 0.00000 -0.00000 -0.00000 2.06229 R20 2.06255 -0.00000 0.00000 -0.00000 -0.00000 2.06255 R21 2.95554 -0.00000 0.00000 -0.00000 -0.00000 2.95554 R22 2.87914 -0.00000 0.00000 -0.00000 -0.00000 2.87914 R23 2.89676 -0.00000 0.00000 0.00000 0.00000 2.89676 R24 2.84058 -0.00000 0.00000 0.00000 0.00000 2.84058 R25 2.06661 0.00000 0.00000 0.00000 0.00000 2.06661 R26 2.06442 -0.00000 0.00000 -0.00000 -0.00000 2.06442 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06500 -0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59094 0.00000 0.00000 0.00000 0.00000 2.59095 R30 2.04201 0.00000 0.00000 -0.00000 -0.00000 2.04201 R31 2.77577 0.00000 0.00000 0.00000 0.00000 2.77577 R32 2.70034 -0.00000 0.00000 -0.00000 -0.00000 2.70034 R33 2.64985 0.00000 0.00000 0.00000 0.00000 2.64985 R34 2.64868 -0.00000 0.00000 -0.00000 -0.00000 2.64868 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05052 0.00000 0.00000 -0.00000 -0.00000 2.05052 R37 2.64918 -0.00000 0.00000 0.00000 0.00000 2.64918 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64725 -0.00000 0.00000 -0.00000 -0.00000 2.64725 R40 2.61851 0.00000 0.00000 0.00000 0.00000 2.61851 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 2.63625 -0.00000 0.00000 -0.00000 -0.00000 2.63625 R44 2.63798 -0.00000 0.00000 -0.00000 -0.00000 2.63798 R45 2.61936 -0.00000 0.00000 -0.00000 -0.00000 2.61936 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61876 0.00000 0.00000 0.00000 0.00000 2.61876 R48 2.62818 0.00000 0.00000 0.00000 0.00000 2.62818 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61715 0.00000 0.00000 0.00000 0.00000 2.61715 R51 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56465 -0.00000 0.00000 0.00000 0.00000 1.56465 A2 1.85758 0.00000 0.00000 -0.00000 -0.00000 1.85758 A3 1.91396 -0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.11036 -0.00000 0.00000 -0.00000 -0.00000 2.11036 A5 2.25826 0.00000 0.00000 0.00000 0.00000 2.25826 A6 1.78747 0.00000 0.00000 0.00000 0.00000 1.78747 A7 1.78454 -0.00000 0.00000 0.00000 0.00000 1.78454 A8 1.96018 -0.00000 0.00000 0.00000 0.00000 1.96018 A9 2.01053 -0.00000 0.00000 -0.00000 -0.00000 2.01053 A10 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A11 2.15121 -0.00000 0.00000 0.00000 0.00000 2.15121 A12 1.92827 -0.00000 0.00000 -0.00000 -0.00000 1.92827 A13 2.14580 0.00000 0.00000 0.00000 0.00000 2.14580 A14 2.20906 -0.00000 0.00000 0.00000 0.00000 2.20906 A15 1.96613 -0.00000 0.00000 -0.00000 -0.00000 1.96613 A16 1.90001 0.00000 0.00000 0.00000 0.00000 1.90001 A17 1.85811 -0.00000 0.00000 -0.00000 -0.00000 1.85811 A18 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A19 1.91261 0.00000 0.00000 -0.00000 -0.00000 1.91261 A20 1.89580 0.00000 0.00000 0.00000 0.00000 1.89580 A21 1.91772 -0.00000 0.00000 -0.00000 -0.00000 1.91772 A22 1.92664 -0.00000 0.00000 0.00000 0.00000 1.92664 A23 1.87161 0.00000 0.00000 -0.00000 -0.00000 1.87161 A24 1.90814 0.00000 0.00000 0.00000 0.00000 1.90814 A25 1.91361 -0.00000 0.00000 0.00000 0.00000 1.91361 A26 1.92589 -0.00000 0.00000 -0.00000 -0.00000 1.92589 A27 1.94557 -0.00000 0.00000 0.00000 0.00000 1.94557 A28 1.92735 0.00000 0.00000 0.00000 0.00000 1.92735 A29 1.88481 0.00000 0.00000 0.00000 0.00000 1.88481 A30 1.91094 -0.00000 0.00000 -0.00000 -0.00000 1.91094 A31 1.90346 0.00000 0.00000 -0.00000 -0.00000 1.90346 A32 1.89059 0.00000 0.00000 -0.00000 -0.00000 1.89059 A33 1.92333 0.00000 0.00000 0.00000 0.00000 1.92333 A34 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A35 1.93064 -0.00000 0.00000 -0.00000 -0.00000 1.93064 A36 1.89681 -0.00000 0.00000 -0.00000 -0.00000 1.89681 A37 1.89567 0.00000 0.00000 0.00000 0.00000 1.89567 A38 1.88984 0.00000 0.00000 -0.00000 -0.00000 1.88984 A39 1.98237 0.00000 0.00000 0.00000 0.00000 1.98237 A40 2.14282 0.00000 0.00000 -0.00000 -0.00000 2.14282 A41 2.15772 -0.00000 0.00000 0.00000 0.00000 2.15772 A42 1.92753 -0.00000 0.00000 -0.00000 -0.00000 1.92753 A43 2.10675 -0.00000 0.00000 -0.00000 -0.00000 2.10674 A44 2.24865 0.00000 0.00000 0.00000 0.00000 2.24865 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08828 0.00000 0.00000 0.00000 0.00000 2.08828 A47 2.20485 -0.00000 0.00000 -0.00000 -0.00000 2.20485 A48 2.11523 0.00000 0.00000 0.00000 0.00000 2.11523 A49 2.09293 -0.00000 0.00000 0.00000 0.00000 2.09293 A50 2.07503 -0.00000 0.00000 -0.00000 -0.00000 2.07503 A51 2.10856 -0.00000 0.00000 0.00000 0.00000 2.10856 A52 2.09844 0.00000 0.00000 0.00000 0.00000 2.09844 A53 2.07604 0.00000 0.00000 -0.00000 -0.00000 2.07604 A54 2.09029 0.00000 0.00000 0.00000 0.00000 2.09029 A55 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A56 2.09297 -0.00000 0.00000 -0.00000 -0.00000 2.09297 A57 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09377 A58 2.09562 0.00000 0.00000 0.00000 0.00000 2.09562 A59 2.09378 0.00000 0.00000 -0.00000 -0.00000 2.09378 A60 2.09023 0.00000 0.00000 -0.00000 -0.00000 2.09023 A61 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A62 2.09994 -0.00000 0.00000 -0.00000 -0.00000 2.09994 A63 2.10844 -0.00000 0.00000 0.00000 0.00000 2.10844 A64 2.08255 0.00000 0.00000 0.00000 0.00000 2.08255 A65 2.09216 0.00000 0.00000 -0.00000 -0.00000 2.09216 A66 2.09985 0.00000 0.00000 0.00000 0.00000 2.09985 A67 2.14042 -0.00000 0.00000 -0.00000 -0.00000 2.14042 A68 2.04281 0.00000 0.00000 0.00000 0.00000 2.04281 A69 2.09460 0.00000 0.00000 0.00000 0.00000 2.09460 A70 2.08652 0.00000 0.00000 0.00000 0.00000 2.08652 A71 2.10207 -0.00000 0.00000 -0.00000 -0.00000 2.10207 A72 2.07032 0.00000 0.00000 -0.00000 -0.00000 2.07032 A73 2.07626 -0.00000 0.00000 0.00000 0.00000 2.07626 A74 2.13661 -0.00000 0.00000 -0.00000 -0.00000 2.13661 A75 2.06268 -0.00000 0.00000 -0.00000 -0.00000 2.06268 A76 2.10028 0.00000 0.00000 0.00000 0.00000 2.10028 A77 2.12022 -0.00000 0.00000 -0.00000 -0.00000 2.12022 A78 2.08244 -0.00000 0.00000 -0.00000 -0.00000 2.08244 A79 2.11981 -0.00000 0.00000 -0.00000 -0.00000 2.11981 A80 2.08094 0.00000 0.00000 0.00000 0.00000 2.08094 A81 2.08299 -0.00000 0.00000 -0.00000 -0.00000 2.08299 A82 2.05295 0.00000 0.00000 0.00000 0.00000 2.05295 A83 2.14724 0.00000 0.00000 -0.00000 -0.00000 2.14724 A84 3.14101 0.00000 0.00000 -0.00000 -0.00000 3.14101 A85 3.14243 0.00000 0.00000 0.00000 0.00000 3.14243 D1 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D2 3.11764 -0.00000 0.00000 -0.00001 -0.00001 3.11764 D3 0.00680 0.00000 0.00000 0.00000 0.00000 0.00680 D4 -3.11240 0.00000 0.00000 -0.00000 -0.00000 -3.11241 D5 1.26821 0.00000 0.00000 0.00000 0.00000 1.26821 D6 -0.83759 -0.00000 0.00000 0.00000 0.00000 -0.83759 D7 -2.93621 0.00000 0.00000 0.00000 0.00000 -2.93621 D8 0.00279 0.00000 0.00000 0.00000 0.00000 0.00279 D9 3.11014 0.00000 0.00000 0.00000 0.00000 3.11014 D10 -0.00386 0.00000 0.00000 -0.00000 -0.00000 -0.00386 D11 -3.13549 -0.00000 0.00000 -0.00000 -0.00000 -3.13549 D12 -3.10744 0.00000 0.00000 -0.00000 -0.00000 -3.10744 D13 0.04412 -0.00000 0.00000 -0.00000 -0.00000 0.04412 D14 -1.56805 -0.00000 0.00000 -0.00002 -0.00002 -1.56807 D15 2.56941 -0.00000 0.00000 -0.00002 -0.00002 2.56939 D16 0.52871 -0.00000 0.00000 -0.00002 -0.00002 0.52869 D17 1.53181 -0.00000 0.00000 -0.00002 -0.00002 1.53180 D18 -0.61391 -0.00000 0.00000 -0.00002 -0.00002 -0.61393 D19 -2.65461 -0.00000 0.00000 -0.00002 -0.00002 -2.65463 D20 -0.00092 -0.00000 0.00000 -0.00000 -0.00000 -0.00092 D21 3.13317 0.00000 0.00000 -0.00000 -0.00000 3.13317 D22 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D23 -3.13523 0.00000 0.00000 -0.00000 -0.00000 -3.13523 D24 0.00303 -0.00000 0.00000 0.00000 0.00000 0.00303 D25 3.13421 0.00000 0.00000 0.00000 0.00000 3.13421 D26 -0.00791 0.00000 0.00000 0.00000 0.00000 -0.00791 D27 -3.12470 0.00000 0.00000 0.00001 0.00001 -3.12469 D28 0.01347 -0.00000 0.00000 -0.00000 -0.00000 0.01347 D29 3.14091 -0.00000 0.00000 -0.00000 -0.00000 3.14091 D30 0.92021 -0.00000 0.00000 -0.00001 -0.00001 0.92021 D31 3.03715 -0.00000 0.00000 -0.00001 -0.00001 3.03714 D32 -1.13261 -0.00000 0.00000 -0.00001 -0.00001 -1.13261 D33 3.04977 -0.00000 0.00000 -0.00001 -0.00001 3.04976 D34 -1.11648 -0.00000 0.00000 -0.00001 -0.00001 -1.11649 D35 0.99695 -0.00000 0.00000 -0.00001 -0.00001 0.99694 D36 -1.14484 0.00000 0.00000 -0.00000 -0.00000 -1.14485 D37 0.97209 0.00000 0.00000 -0.00000 -0.00000 0.97209 D38 3.08552 -0.00000 0.00000 -0.00000 -0.00000 3.08552 D39 -1.05116 -0.00000 0.00000 -0.00000 -0.00000 -1.05116 D40 1.07717 -0.00000 0.00000 -0.00000 -0.00000 1.07717 D41 3.14143 0.00000 0.00000 -0.00000 -0.00000 3.14143 D42 3.12051 -0.00000 0.00000 -0.00000 -0.00000 3.12051 D43 -1.03435 -0.00000 0.00000 -0.00000 -0.00000 -1.03435 D44 1.02991 0.00000 0.00000 -0.00000 -0.00000 1.02991 D45 1.01455 -0.00000 0.00000 -0.00000 -0.00000 1.01455 D46 -3.14031 -0.00000 0.00000 -0.00000 -0.00000 -3.14031 D47 -1.07604 0.00000 0.00000 -0.00000 -0.00000 -1.07605 D48 -0.01355 0.00000 0.00000 0.00000 0.00000 -0.01355 D49 -3.13893 -0.00000 0.00000 0.00000 0.00000 -3.13893 D50 2.06785 -0.00000 0.00000 0.00000 0.00000 2.06785 D51 -1.05753 -0.00000 0.00000 0.00000 0.00000 -1.05753 D52 -2.11265 0.00000 0.00000 0.00000 0.00000 -2.11265 D53 1.04515 0.00000 0.00000 0.00000 0.00000 1.04515 D54 1.00613 0.00000 0.00000 0.00000 0.00000 1.00613 D55 3.10147 0.00000 0.00000 0.00000 0.00000 3.10147 D56 -1.09035 -0.00000 0.00000 0.00000 0.00000 -1.09034 D57 -1.13166 -0.00000 0.00000 0.00000 0.00000 -1.13166 D58 0.96369 -0.00000 0.00000 0.00000 0.00000 0.96369 D59 3.05506 -0.00000 0.00000 -0.00000 -0.00000 3.05506 D60 3.08566 0.00000 0.00000 0.00000 0.00000 3.08566 D61 -1.10218 0.00000 0.00000 0.00000 0.00000 -1.10218 D62 0.98919 0.00000 0.00000 0.00000 0.00000 0.98919 D63 2.36235 0.00000 0.00000 0.00001 0.00001 2.36236 D64 -0.80628 0.00000 0.00000 0.00001 0.00001 -0.80628 D65 -1.77222 0.00000 0.00000 0.00001 0.00001 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0.00000 -0.00000 -0.00000 3.14058 D85 0.00622 0.00000 0.00000 0.00000 0.00000 0.00622 D86 3.13849 0.00000 0.00000 0.00000 0.00000 3.13849 D87 -3.11695 -0.00000 0.00000 -0.00000 -0.00000 -3.11695 D88 0.01532 -0.00000 0.00000 -0.00000 -0.00000 0.01532 D89 3.13930 -0.00000 0.00000 -0.00000 -0.00000 3.13930 D90 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D91 0.00699 -0.00000 0.00000 -0.00000 -0.00000 0.00699 D92 -3.13128 -0.00000 0.00000 -0.00000 -0.00000 -3.13128 D93 3.14085 -0.00000 0.00000 -0.00000 -0.00000 3.14085 D94 0.00273 -0.00000 0.00000 -0.00000 -0.00000 0.00272 D95 -0.00406 -0.00000 0.00000 0.00000 0.00000 -0.00406 D96 3.14099 -0.00000 0.00000 0.00000 0.00000 3.14100 D97 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00010 D98 -3.13346 -0.00000 0.00000 0.00000 0.00000 -3.13346 D99 3.13801 0.00000 0.00000 0.00000 0.00000 3.13801 D100 0.00466 -0.00000 0.00000 0.00000 0.00000 0.00466 D101 -3.12612 -0.00000 0.00000 -0.00000 -0.00000 -3.12612 D102 0.01441 -0.00000 0.00000 0.00000 0.00000 0.01441 D103 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D104 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D105 -0.01260 0.00000 0.00000 -0.00000 -0.00000 -0.01260 D106 3.12606 0.00000 0.00000 0.00000 0.00000 3.12607 D107 -3.13848 0.00000 0.00000 -0.00000 -0.00000 -3.13848 D108 0.00019 0.00000 0.00000 -0.00000 -0.00000 0.00019 D109 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D110 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D111 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D112 -3.14090 -0.00000 0.00000 -0.00000 -0.00000 -3.14090 D113 -3.14117 -0.00000 0.00000 -0.00000 -0.00000 -3.14117 D114 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D115 0.00026 -0.00000 0.00000 0.00000 0.00000 0.00026 D116 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D117 0.00007 -0.00000 0.00000 -0.00000 -0.00000 0.00007 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D120 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D121 3.13842 0.00000 0.00000 0.00000 0.00000 3.13842 D122 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D123 -0.00389 -0.00000 0.00000 0.00000 0.00000 -0.00389 D124 3.14058 -0.00000 0.00000 -0.00000 -0.00000 3.14058 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 0.000025 0.000004 NO Predicted change in Energy=-1.311990D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963929 7.975235 6.692538 2 9 0 -2.001262 10.812196 2.800646 3 9 0 2.380787 9.369808 -0.041612 4 8 0 1.081694 8.427957 4.472777 5 7 0 1.113062 11.199951 5.092889 6 7 0 2.115472 10.928005 5.952834 7 7 0 2.702498 12.609288 4.559577 8 7 0 -0.488441 7.381190 6.490048 9 7 0 3.763521 4.213866 11.973991 10 6 0 3.041952 11.797872 5.593184 11 6 0 1.480435 12.199210 4.271079 12 6 0 -0.110829 10.433501 5.113687 13 6 0 -0.055748 9.193711 4.181044 14 6 0 -1.351872 8.340595 4.376922 15 6 0 -1.362352 7.116077 3.454840 16 6 0 -1.474214 7.892842 5.806630 17 6 0 -2.183560 7.277737 8.049043 18 6 0 -0.863939 7.032998 7.768804 19 6 0 2.979740 4.694533 11.262892 20 6 0 0.123598 6.439556 8.679948 21 6 0 -0.114774 6.363649 10.059694 22 6 0 0.815692 5.790160 10.909669 23 6 0 2.015253 5.284744 10.389202 24 6 0 2.268879 5.362436 9.013683 25 6 0 1.328765 5.935267 8.172202 26 6 0 0.065413 9.648017 2.731832 27 6 0 1.181925 9.294127 1.974003 28 6 0 1.294464 9.726220 0.661786 29 6 0 0.328216 10.510800 0.052514 30 6 0 -0.790364 10.871020 0.796337 31 6 0 -0.900857 10.438657 2.107409 32 1 0 3.995472 11.851801 6.101326 33 1 0 0.834203 12.593222 3.499013 34 1 0 0.907116 7.988422 5.327387 35 1 0 -2.211778 8.973383 4.140055 36 1 0 -2.733603 7.070141 8.955698 37 1 0 -1.028479 6.771451 10.479521 38 1 0 0.624279 5.738270 11.976021 39 1 0 3.197560 4.971627 8.611800 40 1 0 1.519909 5.989499 7.106329 41 1 0 1.956951 8.682329 2.418509 42 1 0 0.450732 10.829925 -0.976326 43 1 0 -1.578966 11.482783 0.372260 44 1 0 -0.940221 11.085500 4.834442 45 1 0 -0.254946 10.108842 6.145721 46 1 0 -0.479323 6.499205 3.636942 47 1 0 -2.254902 6.511470 3.634827 48 1 0 -1.362592 7.423915 2.406345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911405 0.000000 3 F 8.709742 5.418604 0.000000 4 O 4.636741 4.240900 4.791079 0.000000 5 N 5.438707 3.886354 5.596396 2.840682 0.000000 6 N 5.921683 5.186251 6.199334 3.083748 1.348438 7 N 7.624459 5.333735 5.636369 4.485317 2.190196 8 N 2.553808 5.260430 7.406055 2.762323 4.370332 9 N 9.343459 12.685462 13.148019 9.012157 10.157750 10 C 7.203593 5.848404 6.171188 4.056384 2.080486 11 C 6.592253 4.025939 5.235976 3.797634 1.344936 12 C 4.083629 3.011196 5.823804 2.419727 1.444226 13 C 4.031105 2.882710 4.878374 1.401878 2.494510 14 C 2.845047 3.002527 5.874986 2.437019 3.842451 15 C 3.712935 3.807555 5.596032 2.954757 5.048654 16 C 1.735187 4.223310 7.158519 2.932265 4.259154 17 C 1.713355 6.330190 9.522013 4.977406 5.915262 18 C 2.540889 6.344953 8.774481 4.073720 5.332218 19 C 8.184030 11.569174 12.247806 7.977888 9.158269 20 C 3.980067 7.628972 9.473484 4.750997 6.042135 21 C 4.696024 8.720217 10.830568 6.075076 7.040352 22 C 6.069949 9.945468 11.627293 6.961487 7.949163 23 C 6.759906 10.211332 11.208177 6.764274 7.990904 24 C 6.292592 9.302463 9.903025 5.605948 7.126367 25 C 4.977761 7.982927 8.964907 4.467694 6.102917 26 C 5.259497 2.373014 3.623582 2.356324 3.013413 27 C 6.418112 3.622230 2.346423 2.646539 3.655730 28 C 7.587478 4.076257 1.342347 4.031676 4.673271 29 C 7.833085 3.615181 2.350270 4.944157 5.147455 30 C 6.919186 2.342432 3.607214 4.794723 4.710795 31 C 5.598939 1.353145 4.065700 3.683530 3.680833 32 H 7.988152 6.923589 6.819324 4.781734 3.122521 33 H 6.778659 3.420472 5.031733 4.284729 2.135278 34 H 4.104729 4.776692 5.736383 0.976743 3.226658 35 H 2.842042 2.284637 6.223756 3.354870 4.113400 36 H 2.448293 7.240439 10.601747 6.041253 6.839112 37 H 4.419989 8.731497 11.360844 6.578587 7.294766 38 H 6.767159 10.808593 12.676627 7.983878 8.800362 39 H 7.118228 9.742151 9.741286 5.792635 7.451166 40 H 4.921298 7.361790 7.953657 3.615758 5.600739 41 H 6.556094 4.511077 2.589297 2.247398 3.768671 42 H 8.866828 4.503122 2.594368 5.988346 6.116451 43 H 7.359818 2.554423 4.507282 5.764140 5.441631 44 H 4.149899 2.310158 6.143988 3.358791 2.072647 45 H 3.491401 3.838470 6.765822 2.722264 2.042161 46 H 4.205781 4.649471 5.472875 2.618297 5.172281 47 H 3.463369 4.388215 6.570838 3.938015 5.954073 48 H 4.608653 3.470421 4.877693 3.354516 5.254030 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432704 6.421979 0.000000 9 N 9.167882 11.250885 7.627893 0.000000 10 C 1.320751 1.357191 5.724956 9.937430 0.000000 11 C 2.201712 1.320922 5.658057 11.327536 2.085035 12 C 2.430045 3.599430 3.369505 10.037839 3.468639 13 C 3.295635 4.406515 2.967146 10.005783 4.286204 14 C 4.604418 5.890078 2.476141 10.045526 5.721691 15 C 5.732890 6.922341 3.169620 10.357284 6.774188 16 C 4.703130 6.422221 1.304069 8.888479 5.974159 17 C 6.016662 8.029656 2.305341 7.756307 7.332724 18 C 5.229314 7.356196 1.377481 6.858899 6.534014 19 C 8.234067 10.375676 6.482781 1.162331 9.088833 20 C 5.617018 7.854539 2.461083 5.390125 6.837870 21 C 6.532507 8.786144 3.730602 4.829831 7.710086 22 C 7.256521 9.507061 4.874955 3.508159 8.325494 23 C 7.178983 9.386468 5.085958 2.591288 8.153327 24 C 6.353573 8.517273 4.248165 3.509501 7.328867 25 C 5.520139 7.712377 2.867503 4.831652 6.629969 26 C 4.026905 4.366233 4.423737 11.341230 4.654997 27 C 4.401382 4.470752 5.181131 11.509712 4.777752 28 C 5.487580 5.048506 6.530433 12.823739 5.627090 29 C 6.179168 5.509490 7.204390 13.913099 6.302376 30 C 5.919171 5.420667 6.684939 13.783886 6.209303 31 C 4.911720 4.869182 5.359638 12.563992 5.435425 32 H 2.099964 2.150013 6.343733 9.637430 1.081812 33 H 3.230454 2.148390 6.153126 12.272725 3.145201 34 H 3.239206 5.016506 1.915226 8.159881 4.374938 35 H 5.082500 6.127471 3.320759 10.942018 6.139300 36 H 6.885771 8.919598 3.349169 7.712394 8.186268 37 H 6.903062 9.112972 4.071771 5.633644 8.106146 38 H 8.089239 10.321508 5.833800 3.489793 9.127131 39 H 6.612069 8.660223 4.888192 3.492684 7.465513 40 H 5.106279 7.190693 2.519935 5.646309 6.192207 41 H 4.190423 4.534426 4.924462 10.702247 4.578472 42 H 7.127008 6.235608 8.277836 14.915010 7.128100 43 H 6.715612 6.093732 7.445780 14.696240 6.979270 44 H 3.257739 3.958141 4.082530 10.968942 4.115929 45 H 2.515376 4.185040 2.759197 9.212358 3.745352 46 H 5.631215 6.950421 2.986334 9.629688 6.655985 47 H 6.631675 7.912923 3.468298 10.537650 7.735495 48 H 6.078911 6.931772 4.176433 11.319068 6.977640 11 12 13 14 15 11 C 0.000000 12 C 2.521872 0.000000 13 C 3.376535 1.552397 0.000000 14 C 4.787700 2.542295 1.564005 0.000000 15 C 5.880979 3.914509 2.559521 1.532902 0.000000 16 C 5.443590 2.965457 2.519293 1.503169 2.479273 17 C 7.205468 4.782403 4.812480 3.912269 4.669820 18 C 6.664827 4.379525 4.265428 3.667799 4.343455 19 C 10.365981 8.961032 8.922408 8.914775 9.256528 20 C 7.379211 5.359550 5.278037 4.930212 5.474256 21 C 8.372965 6.405209 6.524666 6.142689 6.763630 22 C 9.251415 7.484148 7.590650 7.340288 7.878858 23 C 9.248097 7.672091 7.623011 7.538121 7.927633 24 C 8.357955 6.825590 6.590672 6.593847 6.867447 25 C 7.380972 5.626816 5.335136 5.232166 5.557870 26 C 3.298507 2.514215 1.523577 2.534634 2.995325 27 C 3.715531 3.581480 2.532380 3.619858 3.661984 28 C 4.379184 4.721707 3.806811 4.767104 4.655391 29 C 4.687710 5.080768 4.350507 5.121815 5.094898 30 C 4.358261 4.392345 3.848281 4.420286 4.636206 31 C 3.667637 3.108356 2.562042 3.123455 3.614981 32 H 3.129842 4.455190 5.212035 6.625423 7.624779 33 H 1.081178 2.857386 3.579644 4.861531 5.901349 34 H 4.378952 2.657121 1.921961 2.475972 3.068860 35 H 4.904646 2.737497 2.167646 1.093602 2.154212 36 H 8.124723 5.740399 5.871779 4.948578 5.669381 37 H 8.619743 6.560859 6.817944 6.309398 7.041049 38 H 10.091723 8.347287 8.553606 8.271854 8.857515 39 H 8.603972 7.281092 6.931205 7.069757 7.210111 40 H 6.826471 5.136057 4.615947 4.606999 4.786437 41 H 4.003440 3.821819 2.723783 3.860112 3.813777 42 H 5.520008 6.128683 5.434352 6.172796 6.059305 43 H 5.007393 5.073218 4.697539 5.095315 5.349517 44 H 2.723473 1.091316 2.188170 2.813056 4.223483 45 H 3.300829 1.091452 2.176489 2.731043 4.174186 46 H 6.060762 4.218441 2.781335 2.167862 1.092443 47 H 6.834321 4.708121 3.511275 2.170683 1.092973 48 H 5.862037 4.237242 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735482 6.607681 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719646 3.026244 2.501491 3.716134 1.402242 22 C 5.975445 4.403587 3.772379 2.451178 2.423296 23 C 6.322857 5.203691 4.267626 1.428957 2.798839 24 C 5.540657 4.941975 3.762320 2.451604 2.423591 25 C 4.157489 3.762157 2.485095 3.717191 1.401621 26 C 3.860761 6.240901 5.750922 10.286364 6.758527 27 C 4.869056 7.231766 6.548128 10.520070 7.364668 28 C 6.123420 8.524276 7.900750 11.855019 8.744371 29 C 6.573607 8.983663 8.547366 12.904733 9.541987 30 C 5.868580 8.213064 7.959341 12.724443 9.089803 31 C 4.527047 6.851260 6.606911 11.483766 7.761481 32 H 6.758526 7.930707 7.043808 8.882566 7.136744 33 H 5.722540 7.619977 7.213245 11.281421 8.075560 34 H 2.430955 4.179086 3.163856 7.097584 3.775255 35 H 2.118737 4.261009 4.330079 9.797716 5.699552 36 H 3.489918 1.080586 2.214891 6.603708 2.938924 37 H 4.826189 2.738204 2.728272 4.581821 2.162382 38 H 6.863470 5.067057 4.646696 2.673227 3.406842 39 H 6.182875 5.881436 4.632027 2.674419 3.407154 40 H 3.778452 4.032859 2.685236 4.591847 2.151397 41 H 4.886261 7.128788 6.269240 9.755600 6.899046 42 H 7.638087 10.050613 9.624049 13.922550 10.612540 43 H 6.513910 8.773878 8.661449 13.618664 9.866638 44 H 3.379846 5.136011 5.003905 9.876008 6.124086 45 H 2.551911 3.918844 3.530734 8.121784 4.475406 46 H 2.763979 4.793451 4.183915 8.566042 5.079270 47 H 2.689683 4.480799 4.392782 9.428156 5.578144 48 H 3.434282 5.703981 5.399762 10.234442 6.521949 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426822 1.400862 0.000000 25 C 2.414528 2.788911 2.410298 1.385655 0.000000 26 C 8.032254 9.073202 9.026369 7.917267 6.706578 27 C 8.697559 9.605105 9.358695 8.136139 7.051325 28 C 10.080353 10.988216 10.717690 9.473451 8.413017 29 C 10.841529 11.849046 11.704908 10.515435 9.373683 30 C 10.323885 11.431274 11.449935 10.355106 9.124459 31 C 8.970087 10.101230 10.181091 9.138482 7.876132 32 H 7.917236 8.365086 8.089091 7.319482 6.812139 33 H 9.096740 10.059812 10.113528 9.206202 8.149335 34 H 5.106748 6.000215 5.844639 4.726412 3.533582 35 H 6.800755 8.070078 8.397958 7.541052 6.166345 36 H 2.928516 4.248983 5.272022 5.286251 4.290064 37 H 1.085087 2.132821 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158354 3.409018 3.873519 39 H 3.873716 3.409325 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394009 2.142933 1.084233 41 H 8.249608 9.042505 8.664809 7.390216 6.406711 42 H 11.918941 12.915468 12.742527 11.532535 10.412693 43 H 11.054219 12.213817 12.315568 11.266709 10.003445 44 H 7.090874 8.248165 8.557976 7.779321 6.543228 45 H 5.418976 6.518625 6.814165 6.092886 4.902396 46 H 6.434517 7.421076 7.300057 6.144444 4.914854 47 H 6.773546 7.929197 8.084595 7.121585 5.810547 48 H 7.826555 8.928639 8.928152 7.816277 6.534874 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395956 2.380279 2.723385 2.395500 1.384939 32 H 5.626324 5.611821 6.434449 7.199665 7.211731 33 H 3.139082 3.651108 4.059728 4.058431 3.593000 34 H 3.193685 3.609096 4.993778 5.875526 5.632160 35 H 2.761127 4.038797 4.995883 5.052050 4.099011 36 H 7.294960 8.307921 9.595262 10.023949 9.208584 37 H 8.336541 9.142955 10.512594 11.160010 10.517947 38 H 10.052535 10.629932 12.015190 12.846583 12.382716 39 H 8.139594 8.173564 9.456778 10.591362 10.572976 40 H 5.885281 6.113557 7.452922 8.462778 8.305577 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411440 3.870182 3.380227 2.164331 1.084429 44 H 2.738362 3.986807 4.924684 4.980567 4.046573 45 H 3.459715 4.486824 5.711446 6.134234 5.429871 46 H 3.321292 3.651945 4.734079 5.439958 5.222887 47 H 4.004646 4.723695 5.636629 5.958196 5.404403 48 H 2.663038 3.187347 3.924799 4.234172 3.847351 31 32 33 34 35 31 C 0.000000 32 H 6.474750 0.000000 33 H 3.096635 4.161173 0.000000 34 H 4.431781 5.006259 4.955043 0.000000 35 H 2.827930 7.117712 4.774114 3.479570 0.000000 36 H 7.848880 8.734539 8.544535 5.221371 5.204330 37 H 9.140949 8.379656 9.278475 5.636668 6.814509 38 H 11.036719 9.124267 10.903857 7.024778 8.939325 39 H 9.433586 7.367221 9.477065 5.013437 8.079077 40 H 7.116482 6.442440 7.555930 2.745149 5.623863 41 H 3.368759 5.269181 4.209886 3.169421 4.519594 42 H 3.389588 7.981389 4.825445 6.929591 6.059130 43 H 2.135596 8.002045 4.102809 6.553201 4.570975 44 H 2.802975 5.152988 2.684247 3.639717 2.561263 45 H 4.102919 4.594119 3.789915 2.552692 3.023434 46 H 4.246934 7.399140 6.235497 2.645295 3.062039 47 H 4.425973 8.583119 6.822662 3.878725 2.513589 48 H 3.064512 7.871970 5.722025 3.742022 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306231 0.000000 38 H 4.708673 2.457352 0.000000 39 H 6.300851 4.958543 4.304358 0.000000 40 H 4.762386 4.299319 4.957738 2.473261 0.000000 41 H 8.205808 8.805916 10.089079 7.325658 5.423836 42 H 11.086977 12.243190 13.918274 11.567060 9.481676 43 H 9.720082 11.164963 13.133962 11.536913 9.226422 44 H 6.026945 7.105330 9.057741 8.292714 6.097781 45 H 4.824252 5.524341 7.339436 6.662756 4.587141 46 H 5.804904 6.869976 8.446134 6.371983 4.036505 47 H 5.371493 6.958559 8.857937 7.541268 5.154899 48 H 6.700660 8.106387 9.918051 8.081854 5.697035 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953017 2.522812 0.000000 44 H 4.472758 5.980393 4.525140 0.000000 45 H 4.562843 7.193157 6.080591 1.772827 0.000000 46 H 3.490851 6.395497 6.058334 4.762408 4.401567 47 H 4.892010 6.872571 5.984578 4.908076 4.821359 48 H 3.550087 5.131425 4.545187 4.413758 4.734833 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305668 0.0724291 0.0656209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9870022358 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= -0.000021 -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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 183. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 1650 1458. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 183. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 3145 1517. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 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 -0.000000064 0.000000032 -0.000000035 2 9 0.000000208 0.000000695 0.000000390 3 9 0.000000090 0.000000866 0.000000179 4 8 -0.000000000 0.000000118 -0.000000161 5 7 0.000000131 0.000000006 0.000000431 6 7 0.000000277 -0.000000217 0.000000650 7 7 0.000000171 -0.000000011 0.000000697 8 7 -0.000000135 -0.000000094 -0.000000261 9 7 -0.000000434 -0.000001497 -0.000000790 10 6 0.000000285 -0.000000406 0.000000565 11 6 0.000000383 0.000000205 0.000000738 12 6 0.000000321 0.000000047 0.000000287 13 6 0.000000186 0.000000367 0.000000202 14 6 0.000000020 0.000000231 -0.000000029 15 6 -0.000000141 0.000000517 -0.000000244 16 6 -0.000000114 0.000000073 -0.000000193 17 6 -0.000000090 -0.000000196 -0.000000370 18 6 -0.000000171 -0.000000432 -0.000000053 19 6 -0.000000314 -0.000001348 -0.000000655 20 6 -0.000000218 -0.000000536 -0.000000428 21 6 -0.000000229 -0.000000804 -0.000000507 22 6 -0.000000248 -0.000001043 -0.000000519 23 6 -0.000000365 -0.000001043 -0.000000528 24 6 -0.000000381 -0.000000795 -0.000000690 25 6 -0.000000223 -0.000000607 -0.000000435 26 6 0.000000167 0.000000524 0.000000169 27 6 0.000000132 0.000000540 0.000000147 28 6 0.000000118 0.000000820 0.000000182 29 6 0.000000247 0.000001010 0.000000370 30 6 0.000000236 0.000000950 0.000000473 31 6 0.000000107 0.000000789 0.000000246 32 1 0.000000290 -0.000000427 0.000000656 33 1 0.000000390 0.000000328 0.000000806 34 1 -0.000000071 -0.000000061 0.000000030 35 1 0.000000067 0.000000502 0.000000060 36 1 -0.000000131 -0.000000412 -0.000000277 37 1 -0.000000186 -0.000000803 -0.000000327 38 1 -0.000000283 -0.000001236 -0.000000508 39 1 -0.000000318 -0.000000846 -0.000000620 40 1 -0.000000232 -0.000000425 -0.000000462 41 1 0.000000017 0.000000442 0.000000067 42 1 0.000000257 0.000001182 0.000000440 43 1 0.000000287 0.000001110 0.000000540 44 1 0.000000232 0.000000220 0.000000457 45 1 0.000000092 -0.000000033 0.000000334 46 1 -0.000000142 0.000000431 -0.000000385 47 1 -0.000000154 0.000000552 -0.000000406 48 1 -0.000000066 0.000000713 -0.000000230 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001497 RMS 0.000000481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000174 RMS 0.000000037 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= -4.73D-11 DEPred=-1.31D-11 R= 3.60D+00 Trust test= 3.60D+00 RLast= 8.09D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 -1 ITU= 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00205 0.00301 0.00323 0.00406 0.00712 Eigenvalues --- 0.00864 0.00957 0.01303 0.01435 0.01649 Eigenvalues --- 0.01805 0.01913 0.02038 0.02072 0.02078 Eigenvalues --- 0.02139 0.02150 0.02170 0.02184 0.02193 Eigenvalues --- 0.02202 0.02211 0.02219 0.02236 0.02241 Eigenvalues --- 0.02260 0.02262 0.02277 0.02294 0.02400 Eigenvalues --- 0.02442 0.02499 0.03204 0.04544 0.04772 Eigenvalues --- 0.04899 0.05023 0.05435 0.05545 0.05599 Eigenvalues --- 0.05760 0.05911 0.06435 0.06713 0.07359 Eigenvalues --- 0.07416 0.08513 0.08636 0.09811 0.12689 Eigenvalues --- 0.14945 0.15375 0.15822 0.15890 0.15958 Eigenvalues --- 0.15983 0.16001 0.16002 0.16009 0.16013 Eigenvalues --- 0.16025 0.16063 0.16137 0.16907 0.18143 Eigenvalues --- 0.19075 0.19452 0.20721 0.21682 0.22110 Eigenvalues --- 0.22219 0.22879 0.23080 0.23480 0.23812 Eigenvalues --- 0.24245 0.24533 0.24796 0.24909 0.25008 Eigenvalues --- 0.25096 0.25359 0.25739 0.26221 0.26694 Eigenvalues --- 0.27464 0.28465 0.29531 0.29881 0.30698 Eigenvalues --- 0.32529 0.33480 0.34460 0.34503 0.34552 Eigenvalues --- 0.34691 0.34699 0.34802 0.34963 0.35346 Eigenvalues --- 0.35419 0.35452 0.35479 0.35495 0.35534 Eigenvalues --- 0.35669 0.35900 0.35986 0.36462 0.36918 Eigenvalues --- 0.39669 0.40893 0.41389 0.42081 0.42457 Eigenvalues --- 0.42950 0.43940 0.45502 0.45759 0.46756 Eigenvalues --- 0.46886 0.46975 0.47377 0.47681 0.47856 Eigenvalues --- 0.48088 0.48657 0.49303 0.51318 0.51816 Eigenvalues --- 0.52727 0.54042 0.54352 0.56638 0.59552 Eigenvalues --- 0.62435 0.68120 1.26563 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-2.01736435D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.04947305D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001672 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 0.00000 0.00000 0.00000 0.00000 3.27903 R2 3.23777 -0.00000 0.00000 -0.00000 -0.00000 3.23777 R3 2.55707 -0.00000 0.00000 0.00000 0.00000 2.55707 R4 2.53667 -0.00000 0.00000 -0.00000 -0.00000 2.53667 R5 2.64916 -0.00000 0.00000 -0.00000 -0.00000 2.64916 R6 1.84578 0.00000 0.00000 0.00000 0.00000 1.84578 R7 2.54818 0.00000 0.00000 0.00000 0.00000 2.54818 R8 2.54156 -0.00000 0.00000 0.00000 0.00000 2.54156 R9 2.72919 -0.00000 0.00000 -0.00000 -0.00000 2.72919 R10 2.49586 -0.00000 0.00000 -0.00000 -0.00000 2.49586 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49618 -0.00000 0.00000 -0.00000 -0.00000 2.49618 R13 2.46433 -0.00000 0.00000 -0.00000 -0.00000 2.46433 R14 2.60306 0.00000 0.00000 0.00000 0.00000 2.60306 R15 2.19649 -0.00000 0.00000 -0.00000 -0.00000 2.19649 R16 2.04433 0.00000 0.00000 0.00000 0.00000 2.04433 R17 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R18 2.93360 0.00000 0.00000 -0.00000 -0.00000 2.93360 R19 2.06229 -0.00000 0.00000 0.00000 0.00000 2.06229 R20 2.06255 0.00000 0.00000 0.00000 0.00000 2.06255 R21 2.95554 0.00000 0.00000 0.00000 0.00000 2.95554 R22 2.87914 0.00000 0.00000 0.00000 0.00000 2.87914 R23 2.89676 -0.00000 0.00000 -0.00000 -0.00000 2.89676 R24 2.84058 0.00000 0.00000 -0.00000 -0.00000 2.84058 R25 2.06661 0.00000 0.00000 -0.00000 -0.00000 2.06661 R26 2.06442 0.00000 0.00000 -0.00000 -0.00000 2.06442 R27 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59095 -0.00000 0.00000 -0.00000 -0.00000 2.59094 R30 2.04201 0.00000 0.00000 0.00000 0.00000 2.04201 R31 2.77577 -0.00000 0.00000 -0.00000 -0.00000 2.77577 R32 2.70034 0.00000 0.00000 0.00000 0.00000 2.70034 R33 2.64985 -0.00000 0.00000 -0.00000 -0.00000 2.64985 R34 2.64868 -0.00000 0.00000 0.00000 0.00000 2.64868 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05052 0.00000 0.00000 0.00000 0.00000 2.05052 R37 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64725 0.00000 0.00000 0.00000 0.00000 2.64725 R40 2.61851 -0.00000 0.00000 -0.00000 -0.00000 2.61851 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 2.63625 0.00000 0.00000 -0.00000 -0.00000 2.63625 R44 2.63798 0.00000 0.00000 0.00000 0.00000 2.63798 R45 2.61936 0.00000 0.00000 0.00000 0.00000 2.61936 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61876 -0.00000 0.00000 -0.00000 -0.00000 2.61876 R48 2.62818 0.00000 0.00000 0.00000 0.00000 2.62818 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61715 -0.00000 0.00000 -0.00000 -0.00000 2.61715 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56465 0.00000 0.00000 -0.00000 -0.00000 1.56465 A2 1.85758 -0.00000 0.00000 -0.00000 -0.00000 1.85758 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.11036 0.00000 0.00000 0.00000 0.00000 2.11036 A5 2.25826 -0.00000 0.00000 -0.00000 -0.00000 2.25826 A6 1.78747 -0.00000 0.00000 -0.00000 -0.00000 1.78747 A7 1.78454 0.00000 0.00000 -0.00000 -0.00000 1.78454 A8 1.96018 0.00000 0.00000 0.00000 0.00000 1.96018 A9 2.01053 0.00000 0.00000 0.00000 0.00000 2.01053 A10 2.12142 -0.00000 0.00000 -0.00000 -0.00000 2.12142 A11 2.15121 -0.00000 0.00000 -0.00000 -0.00000 2.15121 A12 1.92827 0.00000 0.00000 0.00000 0.00000 1.92827 A13 2.14580 0.00000 0.00000 0.00000 0.00000 2.14580 A14 2.20906 -0.00000 0.00000 -0.00000 -0.00000 2.20906 A15 1.96613 0.00000 0.00000 0.00000 0.00000 1.96613 A16 1.90001 -0.00000 0.00000 -0.00000 -0.00000 1.90001 A17 1.85811 -0.00000 0.00000 0.00000 0.00000 1.85811 A18 1.92877 -0.00000 0.00000 -0.00000 -0.00000 1.92877 A19 1.91261 -0.00000 0.00000 0.00000 0.00000 1.91261 A20 1.89580 -0.00000 0.00000 -0.00000 -0.00000 1.89580 A21 1.91772 0.00000 0.00000 0.00000 0.00000 1.91772 A22 1.92664 0.00000 0.00000 -0.00000 -0.00000 1.92664 A23 1.87161 -0.00000 0.00000 0.00000 0.00000 1.87161 A24 1.90814 -0.00000 0.00000 -0.00000 -0.00000 1.90814 A25 1.91361 0.00000 0.00000 -0.00000 -0.00000 1.91361 A26 1.92589 0.00000 0.00000 -0.00000 -0.00000 1.92589 A27 1.94557 0.00000 0.00000 -0.00000 -0.00000 1.94557 A28 1.92735 -0.00000 0.00000 -0.00000 -0.00000 1.92735 A29 1.88481 -0.00000 0.00000 -0.00000 -0.00000 1.88481 A30 1.91094 0.00000 0.00000 0.00000 0.00000 1.91094 A31 1.90346 0.00000 0.00000 0.00000 0.00000 1.90346 A32 1.89059 -0.00000 0.00000 0.00000 0.00000 1.89059 A33 1.92333 -0.00000 0.00000 -0.00000 -0.00000 1.92333 A34 1.92668 0.00000 0.00000 0.00000 0.00000 1.92668 A35 1.93064 0.00000 0.00000 -0.00000 -0.00000 1.93064 A36 1.89681 0.00000 0.00000 0.00000 0.00000 1.89681 A37 1.89567 -0.00000 0.00000 -0.00000 -0.00000 1.89567 A38 1.88984 -0.00000 0.00000 0.00000 0.00000 1.88984 A39 1.98237 -0.00000 0.00000 -0.00000 -0.00000 1.98237 A40 2.14282 0.00000 0.00000 0.00000 0.00000 2.14282 A41 2.15772 -0.00000 0.00000 -0.00000 -0.00000 2.15772 A42 1.92753 0.00000 0.00000 0.00000 0.00000 1.92753 A43 2.10674 0.00000 0.00000 0.00000 0.00000 2.10675 A44 2.24865 -0.00000 0.00000 -0.00000 -0.00000 2.24865 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08828 -0.00000 0.00000 -0.00000 -0.00000 2.08828 A47 2.20485 0.00000 0.00000 0.00000 0.00000 2.20485 A48 2.11523 -0.00000 0.00000 -0.00000 -0.00000 2.11523 A49 2.09293 0.00000 0.00000 -0.00000 -0.00000 2.09293 A50 2.07503 0.00000 0.00000 0.00000 0.00000 2.07503 A51 2.10856 0.00000 0.00000 -0.00000 -0.00000 2.10856 A52 2.09844 0.00000 0.00000 -0.00000 -0.00000 2.09844 A53 2.07604 -0.00000 0.00000 0.00000 0.00000 2.07604 A54 2.09029 -0.00000 0.00000 -0.00000 -0.00000 2.09029 A55 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A56 2.09297 -0.00000 0.00000 0.00000 0.00000 2.09297 A57 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A58 2.09562 -0.00000 0.00000 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2.12022 0.00000 0.00000 0.00000 0.00000 2.12022 A78 2.08244 0.00000 0.00000 0.00000 0.00000 2.08244 A79 2.11981 0.00000 0.00000 0.00000 0.00000 2.11981 A80 2.08094 -0.00000 0.00000 -0.00000 -0.00000 2.08094 A81 2.08299 0.00000 0.00000 0.00000 0.00000 2.08299 A82 2.05295 -0.00000 0.00000 -0.00000 -0.00000 2.05295 A83 2.14724 -0.00000 0.00000 -0.00000 -0.00000 2.14724 A84 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 A85 3.14243 -0.00000 0.00000 -0.00000 -0.00000 3.14243 D1 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D2 3.11764 0.00000 0.00000 0.00000 0.00000 3.11764 D3 0.00680 -0.00000 0.00000 -0.00000 -0.00000 0.00680 D4 -3.11241 -0.00000 0.00000 0.00000 0.00000 -3.11240 D5 1.26821 -0.00000 0.00000 -0.00000 -0.00000 1.26821 D6 -0.83759 0.00000 0.00000 -0.00000 -0.00000 -0.83759 D7 -2.93621 0.00000 0.00000 -0.00000 -0.00000 -2.93621 D8 0.00279 -0.00000 0.00000 -0.00000 -0.00000 0.00279 D9 3.11014 -0.00000 0.00000 -0.00000 -0.00000 3.11014 D10 -0.00386 0.00000 0.00000 0.00000 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0.00000 0.00106 D121 3.13842 0.00000 0.00000 -0.00000 -0.00000 3.13842 D122 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 D123 -0.00389 0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14058 0.00000 0.00000 0.00000 0.00000 3.14058 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 0.000017 0.000004 NO Predicted change in Energy=-6.270265D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963927 7.975239 6.692538 2 9 0 -2.001262 10.812191 2.800645 3 9 0 2.380796 9.369819 -0.041607 4 8 0 1.081696 8.427955 4.472778 5 7 0 1.113056 11.199953 5.092891 6 7 0 2.115476 10.928004 5.952823 7 7 0 2.702479 12.609305 4.559578 8 7 0 -0.488441 7.381183 6.490046 9 7 0 3.763516 4.213858 11.973990 10 6 0 3.041948 11.797880 5.593173 11 6 0 1.480415 12.199224 4.271088 12 6 0 -0.110830 10.433496 5.113689 13 6 0 -0.055745 9.193708 4.181044 14 6 0 -1.351869 8.340590 4.376920 15 6 0 -1.362345 7.116072 3.454838 16 6 0 -1.474213 7.892837 5.806628 17 6 0 -2.183558 7.277742 8.049044 18 6 0 -0.863939 7.032997 7.768803 19 6 0 2.979737 4.694526 11.262891 20 6 0 0.123598 6.439554 8.679948 21 6 0 -0.114762 6.363673 10.059697 22 6 0 0.815703 5.790183 10.909672 23 6 0 2.015251 5.284739 10.389201 24 6 0 2.268864 5.362406 9.013678 25 6 0 1.328752 5.935239 8.172197 26 6 0 0.065416 9.648016 2.731834 27 6 0 1.181930 9.294131 1.974006 28 6 0 1.294471 9.726226 0.661790 29 6 0 0.328222 10.510804 0.052517 30 6 0 -0.790360 10.871021 0.796339 31 6 0 -0.900855 10.438655 2.107410 32 1 0 3.995472 11.851809 6.101306 33 1 0 0.834173 12.593242 3.499033 34 1 0 0.907118 7.988418 5.327388 35 1 0 -2.211775 8.973377 4.140051 36 1 0 -2.733600 7.070150 8.955700 37 1 0 -1.028456 6.771498 10.479525 38 1 0 0.624299 5.738313 11.976026 39 1 0 3.197535 4.971575 8.611793 40 1 0 1.519886 5.989451 7.106322 41 1 0 1.956957 8.682334 2.418513 42 1 0 0.450739 10.829932 -0.976322 43 1 0 -1.578963 11.482782 0.372262 44 1 0 -0.940226 11.085491 4.834446 45 1 0 -0.254945 10.108836 6.145724 46 1 0 -0.479314 6.499202 3.636942 47 1 0 -2.254894 6.511463 3.634823 48 1 0 -1.362584 7.423909 2.406343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911400 0.000000 3 F 8.709743 5.418604 0.000000 4 O 4.636740 4.240901 4.791079 0.000000 5 N 5.438700 3.886351 5.596393 2.840686 0.000000 6 N 5.921683 5.186247 6.199316 3.083744 1.348438 7 N 7.624451 5.333727 5.636369 4.485327 2.190196 8 N 2.553808 5.260429 7.406057 2.762324 4.370336 9 N 9.343459 12.685461 13.148019 9.012156 10.157756 10 C 7.203591 5.848398 6.171170 4.056386 2.080486 11 C 6.592242 4.025933 5.235986 3.797648 1.344936 12 C 4.083621 3.011198 5.823803 2.419728 1.444226 13 C 4.031103 2.882711 4.878374 1.401877 2.494510 14 C 2.845048 3.002527 5.874987 2.437019 3.842451 15 C 3.712942 3.807556 5.596035 2.954755 5.048655 16 C 1.735187 4.223309 7.158521 2.932266 4.259155 17 C 1.713355 6.330185 9.522014 4.977405 5.915256 18 C 2.540889 6.344951 8.774483 4.073719 5.332217 19 C 8.184030 11.569173 12.247806 7.977887 9.158274 20 C 3.980067 7.628969 9.473484 4.750996 6.042136 21 C 4.696024 8.720207 10.830561 6.075067 7.040334 22 C 6.069950 9.945459 11.627287 6.961480 7.949150 23 C 6.759905 10.211331 11.208178 6.764273 7.990908 24 C 6.292590 9.302468 9.903034 5.605955 7.126390 25 C 4.977759 7.982933 8.964916 4.467704 6.102940 26 C 5.259495 2.373014 3.623582 2.356324 3.013411 27 C 6.418112 3.622230 2.346423 2.646540 3.655728 28 C 7.587479 4.076257 1.342347 4.031676 4.673268 29 C 7.833085 3.615181 2.350270 4.944157 5.147451 30 C 6.919184 2.342432 3.607214 4.794723 4.710790 31 C 5.598937 1.353145 4.065700 3.683530 3.680830 32 H 7.988153 6.923582 6.819298 4.781733 3.122521 33 H 6.778643 3.420465 5.031762 4.284748 2.135278 34 H 4.104729 4.776693 5.736383 0.976743 3.226663 35 H 2.842042 2.284635 6.223756 3.354870 4.113399 36 H 2.448293 7.240435 10.601748 6.041251 6.839104 37 H 4.419990 8.731480 11.360831 6.578572 7.294733 38 H 6.767159 10.808581 12.676617 7.983866 8.800338 39 H 7.118227 9.742162 9.741301 5.792649 7.451203 40 H 4.921296 7.361804 7.953674 3.615780 5.600781 41 H 6.556095 4.511077 2.589298 2.247397 3.768670 42 H 8.866828 4.503122 2.594367 5.988346 6.116447 43 H 7.359815 2.554423 4.507282 5.764140 5.441626 44 H 4.149885 2.310159 6.143990 3.358791 2.072646 45 H 3.491393 3.838473 6.765821 2.722264 2.042161 46 H 4.205788 4.649472 5.472878 2.618294 5.172281 47 H 3.463379 4.388217 6.570841 3.938013 5.954074 48 H 4.608658 3.470423 4.877696 3.354514 5.254031 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432711 6.421988 0.000000 9 N 9.167892 11.250904 7.627892 0.000000 10 C 1.320751 1.357191 5.724966 9.937448 0.000000 11 C 2.201712 1.320921 5.658064 11.327547 2.085035 12 C 2.430045 3.599429 3.369504 10.037838 3.468639 13 C 3.295631 4.406517 2.967147 10.005782 4.286201 14 C 4.604418 5.890079 2.476140 10.045524 5.721691 15 C 5.732886 6.922344 3.169618 10.357280 6.774186 16 C 4.703134 6.422224 1.304069 8.888479 5.974163 17 C 6.016664 8.029651 2.305341 7.756306 7.332725 18 C 5.229319 7.356200 1.377481 6.858898 6.534021 19 C 8.234077 10.375693 6.482780 1.162331 9.088851 20 C 5.617025 7.854546 2.461083 5.390125 6.837880 21 C 6.532495 8.786129 3.730599 4.829831 7.710075 22 C 7.256512 9.507052 4.874953 3.508159 8.325488 23 C 7.178993 9.386482 5.085958 2.591289 8.153343 24 C 6.353601 8.517311 4.248166 3.509500 7.328905 25 C 5.520169 7.712412 2.867504 4.831652 6.630005 26 C 4.026895 4.366232 4.423737 11.341229 4.654988 27 C 4.401367 4.470753 5.181132 11.509711 4.777740 28 C 5.487563 5.048503 6.530434 12.823739 5.627074 29 C 6.179154 5.509483 7.204390 13.913098 6.302360 30 C 5.919160 5.420658 6.684939 13.783885 6.209289 31 C 4.911712 4.869175 5.359638 12.563991 5.435415 32 H 2.099964 2.150013 6.343744 9.637454 1.081812 33 H 3.230455 2.148390 6.153131 12.272735 3.145201 34 H 3.239207 5.016517 1.915227 8.159880 4.374944 35 H 5.082500 6.127468 3.320759 10.942017 6.139299 36 H 6.885772 8.919590 3.349169 7.712393 8.186268 37 H 6.903035 9.112938 4.071766 5.633644 8.106118 38 H 8.089220 10.321485 5.833798 3.489793 9.127113 39 H 6.612112 8.660280 4.888195 3.492684 7.465568 40 H 5.106328 7.190751 2.519939 5.646309 6.192264 41 H 4.190407 4.534431 4.924464 10.702247 4.578460 42 H 7.126992 6.235599 8.277836 14.915010 7.128082 43 H 6.715603 6.093720 7.445779 14.696239 6.979256 44 H 3.257741 3.958138 4.082526 10.968939 4.115929 45 H 2.515381 4.185040 2.759197 9.212355 3.745355 46 H 5.631210 6.950426 2.986332 9.629683 6.655983 47 H 6.631673 7.912926 3.468295 10.537645 7.735494 48 H 6.078906 6.931774 4.176431 11.319064 6.977636 11 12 13 14 15 11 C 0.000000 12 C 2.521871 0.000000 13 C 3.376540 1.552397 0.000000 14 C 4.787702 2.542295 1.564006 0.000000 15 C 5.880985 3.914509 2.559521 1.532902 0.000000 16 C 5.443590 2.965455 2.519293 1.503169 2.479273 17 C 7.205459 4.782394 4.812477 3.912269 4.669824 18 C 6.664826 4.379520 4.265426 3.667799 4.343455 19 C 10.365991 8.961031 8.922407 8.914774 9.256525 20 C 7.379214 5.359546 5.278035 4.930212 5.474255 21 C 8.372947 6.405191 6.524656 6.142685 6.763632 22 C 9.251403 7.484132 7.590641 7.340285 7.878859 23 C 9.248106 7.672089 7.623010 7.538119 7.927630 24 C 8.357984 6.825600 6.590678 6.593847 6.867440 25 C 7.381001 5.626828 5.335144 5.232167 5.557863 26 C 3.298512 2.514215 1.523577 2.534634 2.995326 27 C 3.715541 3.581480 2.532380 3.619859 3.661986 28 C 4.379192 4.721706 3.806811 4.767105 4.655394 29 C 4.687712 5.080768 4.350507 5.121816 5.094901 30 C 4.358259 4.392346 3.848281 4.420287 4.636208 31 C 3.667636 3.108357 2.562043 3.123455 3.614982 32 H 3.129842 4.455190 5.212031 6.625423 7.624775 33 H 1.081178 2.857385 3.579654 4.861534 5.901359 34 H 4.378964 2.657121 1.921961 2.475972 3.068858 35 H 4.904643 2.737497 2.167647 1.093602 2.154212 36 H 8.124711 5.740390 5.871776 4.948579 5.669386 37 H 8.619707 6.560828 6.817927 6.309393 7.041054 38 H 10.091699 8.347265 8.553593 8.271850 8.857518 39 H 8.604018 7.281112 6.931218 7.069759 7.210101 40 H 6.826521 5.136084 4.615964 4.607002 4.786425 41 H 4.003453 3.821817 2.723782 3.860114 3.813779 42 H 5.520009 6.128683 5.434352 6.172797 6.059308 43 H 5.007387 5.073219 4.697539 5.095315 5.349519 44 H 2.723467 1.091316 2.188169 2.813053 4.223481 45 H 3.300827 1.091453 2.176489 2.731044 4.174187 46 H 6.060769 4.218440 2.781334 2.167862 1.092443 47 H 6.834324 4.708121 3.511275 2.170684 1.092973 48 H 5.862043 4.237242 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735481 6.607680 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719644 3.026246 2.501490 3.716134 1.402242 22 C 5.975443 4.403588 3.772379 2.451178 2.423296 23 C 6.322856 5.203690 4.267625 1.428957 2.798838 24 C 5.540657 4.941973 3.762319 2.451604 2.423591 25 C 4.157490 3.762155 2.485095 3.717191 1.401621 26 C 3.860761 6.240899 5.750921 10.286364 6.758526 27 C 4.869057 7.231766 6.548129 10.520070 7.364668 28 C 6.123421 8.524276 7.900750 11.855019 8.744370 29 C 6.573608 8.983662 8.547366 12.904732 9.541987 30 C 5.868580 8.213062 7.959340 12.724442 9.089802 31 C 4.527046 6.851257 6.606909 11.483765 7.761480 32 H 6.758531 7.930712 7.043818 8.882588 7.136757 33 H 5.722538 7.619963 7.213241 11.281429 8.075560 34 H 2.430956 4.179086 3.163856 7.097583 3.775254 35 H 2.118737 4.261010 4.330079 9.797715 5.699552 36 H 3.489918 1.080586 2.214890 6.603706 2.938923 37 H 4.826186 2.738208 2.728271 4.581821 2.162382 38 H 6.863468 5.067059 4.646696 2.673227 3.406842 39 H 6.182876 5.881434 4.632026 2.674418 3.407154 40 H 3.778454 4.032855 2.685236 4.591847 2.151397 41 H 4.886262 7.128789 6.269240 9.755599 6.899046 42 H 7.638088 10.050612 9.624049 13.922549 10.612539 43 H 6.513909 8.773875 8.661447 13.618663 9.866636 44 H 3.379840 5.135997 5.003897 9.876004 6.124078 45 H 2.551911 3.918835 3.530729 8.121781 4.475401 46 H 2.763979 4.793456 4.183916 8.566037 5.079268 47 H 2.689684 4.480806 4.392784 9.428152 5.578143 48 H 3.434282 5.703985 5.399763 10.234438 6.521948 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426822 1.400862 0.000000 25 C 2.414528 2.788912 2.410298 1.385655 0.000000 26 C 8.032245 9.073194 9.026368 7.917273 6.706586 27 C 8.697551 9.605098 9.358695 8.136147 7.051333 28 C 10.080345 10.988210 10.717690 9.473459 8.413025 29 C 10.841521 11.849039 11.704908 10.515442 9.373690 30 C 10.323876 11.431267 11.449934 10.355113 9.124465 31 C 8.970078 10.101222 10.181090 9.138489 7.876139 32 H 7.917229 8.365084 8.089112 7.319524 6.812180 33 H 9.096720 10.059797 10.113534 9.206228 8.149361 34 H 5.106739 6.000208 5.844638 4.726419 3.533591 35 H 6.800752 8.070076 8.397957 7.541054 6.166346 36 H 2.928520 4.248985 5.272020 5.286246 4.290059 37 H 1.085087 2.132821 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158354 3.409019 3.873519 39 H 3.873716 3.409324 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394010 2.142933 1.084233 41 H 8.249600 9.042499 8.664809 7.390224 6.406720 42 H 11.918933 12.915461 12.742526 11.532542 10.412701 43 H 11.054210 12.213809 12.315567 11.266715 10.003451 44 H 7.090853 8.248148 8.557971 7.779328 6.543237 45 H 5.418956 6.518608 6.814162 6.092895 4.902408 46 H 6.434520 7.421077 7.300054 6.144435 4.914845 47 H 6.773552 7.929202 8.084591 7.121573 5.810535 48 H 7.826556 8.928639 8.928149 7.816271 6.534868 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395957 2.380279 2.723385 2.395500 1.384939 32 H 5.626312 5.611804 6.434427 7.199644 7.211714 33 H 3.139097 3.651133 4.059753 4.058448 3.593008 34 H 3.193686 3.609097 4.993778 5.875527 5.632160 35 H 2.761126 4.038796 4.995882 5.052049 4.099009 36 H 7.294958 8.307920 9.595262 10.023948 9.208582 37 H 8.336525 9.142940 10.512580 11.159995 10.517931 38 H 10.052523 10.629921 12.015179 12.846572 12.382704 39 H 8.139607 8.173578 9.456792 10.591375 10.572989 40 H 5.885298 6.113575 7.452939 8.462793 8.305591 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411440 3.870182 3.380227 2.164331 1.084430 44 H 2.738363 3.986808 4.924686 4.980569 4.046575 45 H 3.459716 4.486824 5.711446 6.134234 5.429872 46 H 3.321293 3.651947 4.734082 5.439960 5.222889 47 H 4.004647 4.723698 5.636632 5.958199 5.404405 48 H 2.663040 3.187350 3.924802 4.234175 3.847354 31 32 33 34 35 31 C 0.000000 32 H 6.474738 0.000000 33 H 3.096640 4.161173 0.000000 34 H 4.431781 5.006263 4.955058 0.000000 35 H 2.827929 7.117711 4.774110 3.479570 0.000000 36 H 7.848877 8.734544 8.544517 5.221370 5.204331 37 H 9.140932 8.379631 9.278436 5.636654 6.814503 38 H 11.036707 9.124252 10.903830 7.024767 8.939321 39 H 9.433598 7.367283 9.477109 5.013449 8.079081 40 H 7.116497 6.442501 7.555977 2.745171 5.623867 41 H 3.368759 5.269163 4.209913 3.169421 4.519594 42 H 3.389588 7.981365 4.825462 6.929591 6.059129 43 H 2.135596 8.002029 4.102810 6.553201 4.570973 44 H 2.802976 5.152989 2.684238 3.639716 2.561260 45 H 4.102921 4.594124 3.789911 2.552692 3.023438 46 H 4.246935 7.399135 6.235510 2.645291 3.062039 47 H 4.425975 8.583118 6.822669 3.878723 2.513590 48 H 3.064514 7.871964 5.722037 3.742021 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306242 0.000000 38 H 4.708677 2.457353 0.000000 39 H 6.300846 4.958543 4.304358 0.000000 40 H 4.762379 4.299319 4.957738 2.473261 0.000000 41 H 8.205808 8.805902 10.089068 7.325673 5.423855 42 H 11.086977 12.243176 13.918263 11.567073 9.481691 43 H 9.720079 11.164947 13.133950 11.536925 9.226436 44 H 6.026931 7.105297 9.057716 8.292731 6.097803 45 H 4.824242 5.524308 7.339412 6.662775 4.587167 46 H 5.804910 6.869982 8.446138 6.371971 4.036490 47 H 5.371502 6.958572 8.857945 7.541251 5.154878 48 H 6.700665 8.106390 9.918053 8.081846 5.697026 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953017 2.522813 0.000000 44 H 4.472758 5.980395 4.525143 0.000000 45 H 4.562841 7.193157 6.080593 1.772827 0.000000 46 H 3.490853 6.395500 6.058335 4.762405 4.401566 47 H 4.892012 6.872575 5.984580 4.908074 4.821360 48 H 3.550089 5.131428 4.545190 4.413757 4.734835 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305669 0.0724291 0.0656209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9869714287 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2771. 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 3.77D-15 for 2771. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3638 725. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 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 -0.000000038 0.000000044 -0.000000159 2 9 0.000000229 0.000000693 0.000000409 3 9 0.000000122 0.000000841 0.000000168 4 8 0.000000015 0.000000137 -0.000000007 5 7 0.000000242 0.000000023 0.000000494 6 7 0.000000198 -0.000000221 0.000000439 7 7 0.000000403 -0.000000052 0.000000767 8 7 -0.000000096 -0.000000109 -0.000000236 9 7 -0.000000394 -0.000001524 -0.000000752 10 6 0.000000272 -0.000000232 0.000000681 11 6 0.000000341 0.000000083 0.000000693 12 6 0.000000100 0.000000093 0.000000368 13 6 0.000000018 0.000000268 0.000000086 14 6 -0.000000010 0.000000371 -0.000000060 15 6 -0.000000084 0.000000524 -0.000000282 16 6 -0.000000040 0.000000103 -0.000000090 17 6 -0.000000162 -0.000000284 -0.000000208 18 6 -0.000000145 -0.000000287 -0.000000372 19 6 -0.000000585 -0.000001173 -0.000000874 20 6 -0.000000194 -0.000000598 -0.000000398 21 6 -0.000000201 -0.000000848 -0.000000305 22 6 -0.000000150 -0.000001137 -0.000000557 23 6 -0.000000238 -0.000001103 -0.000000560 24 6 -0.000000282 -0.000000838 -0.000000365 25 6 -0.000000201 -0.000000601 -0.000000476 26 6 0.000000104 0.000000525 0.000000226 27 6 0.000000080 0.000000585 0.000000154 28 6 0.000000141 0.000000805 0.000000256 29 6 0.000000211 0.000001005 0.000000363 30 6 0.000000236 0.000000970 0.000000416 31 6 0.000000199 0.000000718 0.000000391 32 1 0.000000277 -0.000000428 0.000000644 33 1 0.000000359 0.000000312 0.000000738 34 1 -0.000000043 -0.000000038 -0.000000087 35 1 0.000000041 0.000000454 0.000000066 36 1 -0.000000167 -0.000000384 -0.000000296 37 1 -0.000000217 -0.000000833 -0.000000344 38 1 -0.000000312 -0.000001246 -0.000000555 39 1 -0.000000356 -0.000000791 -0.000000650 40 1 -0.000000226 -0.000000380 -0.000000480 41 1 0.000000043 0.000000421 0.000000032 42 1 0.000000242 0.000001189 0.000000427 43 1 0.000000296 0.000001113 0.000000533 44 1 0.000000220 0.000000238 0.000000471 45 1 0.000000156 -0.000000096 0.000000276 46 1 -0.000000168 0.000000405 -0.000000383 47 1 -0.000000166 0.000000563 -0.000000389 48 1 -0.000000073 0.000000719 -0.000000210 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001524 RMS 0.000000479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000271 RMS 0.000000042 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= 7.50D-11 DEPred=-6.27D-12 R=-1.20D+01 Trust test=-1.20D+01 RLast= 5.55D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 ITU= -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00204 0.00316 0.00331 0.00410 0.00694 Eigenvalues --- 0.00863 0.00949 0.01296 0.01449 0.01652 Eigenvalues --- 0.01805 0.01912 0.02036 0.02072 0.02078 Eigenvalues --- 0.02139 0.02148 0.02168 0.02185 0.02193 Eigenvalues --- 0.02202 0.02211 0.02219 0.02236 0.02241 Eigenvalues --- 0.02259 0.02263 0.02279 0.02293 0.02393 Eigenvalues --- 0.02444 0.02499 0.03198 0.04543 0.04774 Eigenvalues --- 0.04868 0.05029 0.05422 0.05536 0.05596 Eigenvalues --- 0.05761 0.05905 0.06418 0.06716 0.07368 Eigenvalues --- 0.07408 0.08514 0.08634 0.09810 0.12701 Eigenvalues --- 0.14952 0.15376 0.15769 0.15891 0.15957 Eigenvalues --- 0.15984 0.16001 0.16001 0.16009 0.16013 Eigenvalues --- 0.16026 0.16063 0.16136 0.16914 0.18019 Eigenvalues --- 0.19094 0.19463 0.20786 0.21585 0.22089 Eigenvalues --- 0.22188 0.22872 0.23086 0.23483 0.23815 Eigenvalues --- 0.24253 0.24531 0.24799 0.24906 0.25008 Eigenvalues --- 0.25098 0.25365 0.25740 0.26208 0.26705 Eigenvalues --- 0.27498 0.28470 0.29534 0.29909 0.30700 Eigenvalues --- 0.32521 0.33466 0.34461 0.34501 0.34552 Eigenvalues --- 0.34691 0.34697 0.34802 0.34968 0.35347 Eigenvalues --- 0.35418 0.35449 0.35478 0.35496 0.35535 Eigenvalues --- 0.35669 0.35900 0.35986 0.36458 0.36861 Eigenvalues --- 0.39653 0.40812 0.41390 0.42051 0.42465 Eigenvalues --- 0.42963 0.43892 0.45500 0.45842 0.46771 Eigenvalues --- 0.46886 0.46970 0.47330 0.47683 0.47853 Eigenvalues --- 0.48086 0.48659 0.49327 0.51249 0.51824 Eigenvalues --- 0.52739 0.54027 0.54350 0.56633 0.59573 Eigenvalues --- 0.62430 0.68115 1.26506 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-3.84076998D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.03741564D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002687 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 -0.00000 0.00000 -0.00000 -0.00000 3.27903 R2 3.23777 0.00000 0.00000 0.00000 0.00000 3.23777 R3 2.55707 -0.00000 0.00000 -0.00000 -0.00000 2.55707 R4 2.53667 0.00000 0.00000 0.00000 0.00000 2.53667 R5 2.64916 0.00000 0.00000 0.00000 0.00000 2.64916 R6 1.84578 0.00000 0.00000 -0.00000 -0.00000 1.84578 R7 2.54818 0.00000 0.00000 -0.00000 -0.00000 2.54818 R8 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R9 2.72919 0.00000 0.00000 0.00000 0.00000 2.72919 R10 2.49586 -0.00000 0.00000 0.00000 0.00000 2.49586 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49618 0.00000 0.00000 0.00000 0.00000 2.49618 R13 2.46433 -0.00000 0.00000 0.00000 0.00000 2.46433 R14 2.60306 -0.00000 0.00000 -0.00000 -0.00000 2.60306 R15 2.19649 0.00000 0.00000 0.00000 0.00000 2.19649 R16 2.04433 -0.00000 0.00000 0.00000 0.00000 2.04433 R17 2.04313 0.00000 0.00000 -0.00000 -0.00000 2.04313 R18 2.93360 -0.00000 0.00000 0.00000 0.00000 2.93360 R19 2.06229 0.00000 0.00000 -0.00000 -0.00000 2.06229 R20 2.06255 -0.00000 0.00000 -0.00000 -0.00000 2.06255 R21 2.95554 -0.00000 0.00000 -0.00000 -0.00000 2.95554 R22 2.87914 -0.00000 0.00000 -0.00000 -0.00000 2.87914 R23 2.89676 -0.00000 0.00000 0.00000 0.00000 2.89677 R24 2.84058 -0.00000 0.00000 0.00000 0.00000 2.84058 R25 2.06661 0.00000 0.00000 0.00000 0.00000 2.06661 R26 2.06442 -0.00000 0.00000 0.00000 0.00000 2.06442 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06500 -0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59094 0.00000 0.00000 0.00000 0.00000 2.59095 R30 2.04201 0.00000 0.00000 -0.00000 -0.00000 2.04201 R31 2.77577 0.00000 0.00000 0.00000 0.00000 2.77577 R32 2.70034 -0.00000 0.00000 -0.00000 -0.00000 2.70034 R33 2.64985 0.00000 0.00000 0.00000 0.00000 2.64985 R34 2.64868 0.00000 0.00000 -0.00000 -0.00000 2.64868 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05052 0.00000 0.00000 -0.00000 -0.00000 2.05052 R37 2.64918 -0.00000 0.00000 0.00000 0.00000 2.64918 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64725 -0.00000 0.00000 -0.00000 -0.00000 2.64725 R40 2.61851 0.00000 0.00000 0.00000 0.00000 2.61851 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 2.63625 -0.00000 0.00000 0.00000 0.00000 2.63625 R44 2.63798 -0.00000 0.00000 -0.00000 -0.00000 2.63798 R45 2.61936 -0.00000 0.00000 -0.00000 -0.00000 2.61936 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61876 0.00000 0.00000 0.00000 0.00000 2.61876 R48 2.62818 0.00000 0.00000 -0.00000 -0.00000 2.62818 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61715 0.00000 0.00000 0.00000 0.00000 2.61716 R51 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56465 0.00000 0.00000 0.00000 0.00000 1.56465 A2 1.85758 0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000157 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.553500D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963930 7.975234 6.692538 2 9 0 -2.001261 10.812200 2.800648 3 9 0 2.380781 9.369800 -0.041615 4 8 0 1.081694 8.427959 4.472778 5 7 0 1.113066 11.199952 5.092887 6 7 0 2.115473 10.928009 5.952836 7 7 0 2.702506 12.609282 4.559571 8 7 0 -0.488440 7.381194 6.490051 9 7 0 3.763520 4.213866 11.973992 10 6 0 3.041956 11.797873 5.593185 11 6 0 1.480443 12.199205 4.271072 12 6 0 -0.110827 10.433504 5.113686 13 6 0 -0.055747 9.193713 4.181044 14 6 0 -1.351872 8.340598 4.376924 15 6 0 -1.362355 7.116080 3.454843 16 6 0 -1.474213 7.892845 5.806633 17 6 0 -2.183561 7.277735 8.049043 18 6 0 -0.863940 7.032999 7.768805 19 6 0 2.979740 4.694533 11.262893 20 6 0 0.123598 6.439556 8.679950 21 6 0 -0.114782 6.363631 10.059693 22 6 0 0.815684 5.790142 10.909668 23 6 0 2.015253 5.284744 10.389203 24 6 0 2.268887 5.362454 9.013686 25 6 0 1.328773 5.935284 8.172206 26 6 0 0.065412 9.648017 2.731832 27 6 0 1.181922 9.294125 1.974001 28 6 0 1.294460 9.726215 0.661784 29 6 0 0.328212 10.510796 0.052512 30 6 0 -0.790365 10.871019 0.796337 31 6 0 -0.900858 10.438658 2.107409 32 1 0 3.995474 11.851803 6.101329 33 1 0 0.834215 12.593214 3.499001 34 1 0 0.907116 7.988424 5.327388 35 1 0 -2.211778 8.973388 4.140058 36 1 0 -2.733605 7.070137 8.955697 37 1 0 -1.028494 6.771419 10.479519 38 1 0 0.624263 5.738238 11.976017 39 1 0 3.197575 4.971659 8.611805 40 1 0 1.519923 5.989530 7.106335 41 1 0 1.956948 8.682325 2.418507 42 1 0 0.450727 10.829919 -0.976329 43 1 0 -1.578967 11.482783 0.372260 44 1 0 -0.940218 11.085504 4.834441 45 1 0 -0.254943 10.108846 6.145721 46 1 0 -0.479327 6.499207 3.636944 47 1 0 -2.254906 6.511475 3.634830 48 1 0 -1.362596 7.423917 2.406348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911407 0.000000 3 F 8.709741 5.418604 0.000000 4 O 4.636741 4.240900 4.791079 0.000000 5 N 5.438712 3.886354 5.596398 2.840680 0.000000 6 N 5.921687 5.186251 6.199343 3.083751 1.348438 7 N 7.624464 5.333736 5.636370 4.485313 2.190196 8 N 2.553808 5.260430 7.406055 2.762323 4.370332 9 N 9.343459 12.685463 13.148021 9.012158 10.157751 10 C 7.203597 5.848405 6.171196 4.056385 2.080486 11 C 6.592260 4.025940 5.235972 3.797629 1.344936 12 C 4.083634 3.011195 5.823805 2.419727 1.444226 13 C 4.031107 2.882710 4.878374 1.401878 2.494509 14 C 2.845047 3.002527 5.874985 2.437019 3.842450 15 C 3.712932 3.807555 5.596029 2.954757 5.048654 16 C 1.735187 4.223311 7.158518 2.932265 4.259155 17 C 1.713355 6.330192 9.522012 4.977407 5.915268 18 C 2.540889 6.344955 8.774481 4.073721 5.332222 19 C 8.184030 11.569175 12.247807 7.977889 9.158271 20 C 3.980068 7.628973 9.473484 4.750999 6.042138 21 C 4.696023 8.720224 10.830574 6.075083 7.040367 22 C 6.069949 9.945474 11.627299 6.961493 7.949177 23 C 6.759906 10.211333 11.208178 6.764275 7.990906 24 C 6.292593 9.302459 9.903021 5.605943 7.126357 25 C 4.977761 7.982923 8.964902 4.467689 6.102905 26 C 5.259498 2.373014 3.623582 2.356324 3.013414 27 C 6.418112 3.622230 2.346423 2.646540 3.655731 28 C 7.587478 4.076257 1.342347 4.031676 4.673273 29 C 7.833085 3.615181 2.350270 4.944157 5.147457 30 C 6.919187 2.342432 3.607214 4.794723 4.710795 31 C 5.598941 1.353145 4.065700 3.683529 3.680834 32 H 7.988155 6.923590 6.819335 4.781736 3.122521 33 H 6.778667 3.420472 5.031722 4.284721 2.135277 34 H 4.104730 4.776691 5.736383 0.976743 3.226657 35 H 2.842042 2.284637 6.223756 3.354870 4.113400 36 H 2.448293 7.240442 10.601747 6.041254 6.839119 37 H 4.419989 8.731509 11.360854 6.578598 7.294792 38 H 6.767158 10.808602 12.676636 7.983887 8.800382 39 H 7.118229 9.742144 9.741277 5.792626 7.451147 40 H 4.921299 7.361781 7.953647 3.615744 5.600714 41 H 6.556093 4.511077 2.589297 2.247398 3.768672 42 H 8.866828 4.503122 2.594368 5.988346 6.116453 43 H 7.359819 2.554423 4.507282 5.764140 5.441631 44 H 4.149906 2.310156 6.143989 3.358791 2.072648 45 H 3.491407 3.838469 6.765823 2.722263 2.042161 46 H 4.205777 4.649471 5.472872 2.618299 5.172281 47 H 3.463363 4.388215 6.570835 3.938016 5.954073 48 H 4.608650 3.470421 4.877690 3.354517 5.254030 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432703 6.421978 0.000000 9 N 9.167884 11.250885 7.627893 0.000000 10 C 1.320751 1.357191 5.724955 9.937430 0.000000 11 C 2.201712 1.320922 5.658056 11.327536 2.085035 12 C 2.430045 3.599430 3.369506 10.037842 3.468639 13 C 3.295638 4.406513 2.967147 10.005785 4.286205 14 C 4.604419 5.890077 2.476141 10.045526 5.721692 15 C 5.732892 6.922340 3.169621 10.357285 6.774189 16 C 4.703130 6.422221 1.304069 8.888479 5.974159 17 C 6.016667 8.029662 2.305341 7.756307 7.332729 18 C 5.229316 7.356199 1.377481 6.858899 6.534016 19 C 8.234069 10.375675 6.482781 1.162331 9.088834 20 C 5.617021 7.854541 2.461083 5.390125 6.837872 21 C 6.532523 8.786160 3.730603 4.829831 7.710102 22 C 7.256535 9.507076 4.874956 3.508158 8.325509 23 C 7.178985 9.386468 5.085958 2.591288 8.153328 24 C 6.353561 8.517258 4.248165 3.509500 7.328853 25 C 5.520126 7.712361 2.867501 4.831652 6.629954 26 C 4.026909 4.366233 4.423737 11.341231 4.655001 27 C 4.401389 4.470752 5.181131 11.509713 4.777758 28 C 5.487587 5.048507 6.530433 12.823740 5.627097 29 C 6.179174 5.509492 7.204390 13.913100 6.302382 30 C 5.919175 5.420668 6.684940 13.783887 6.209307 31 C 4.911723 4.869183 5.359638 12.563993 5.435427 32 H 2.099965 2.150013 6.343732 9.637430 1.081812 33 H 3.230454 2.148390 6.153125 12.272725 3.145201 34 H 3.239208 5.016502 1.915226 8.159883 4.374938 35 H 5.082500 6.127472 3.320759 10.942018 6.139300 36 H 6.885775 8.919605 3.349169 7.712395 8.186273 37 H 6.903088 9.113001 4.071773 5.633643 8.106174 38 H 8.089261 10.321532 5.833802 3.489792 9.127155 39 H 6.612047 8.660196 4.888191 3.492685 7.465486 40 H 5.106252 7.190662 2.519932 5.646308 6.192176 41 H 4.190431 4.534425 4.924462 10.702248 4.578478 42 H 7.127014 6.235610 8.277836 14.915012 7.128107 43 H 6.715615 6.093734 7.445780 14.696241 6.979273 44 H 3.257738 3.958143 4.082531 10.968945 4.115928 45 H 2.515373 4.185040 2.759197 9.212361 3.745350 46 H 5.631219 6.950419 2.986335 9.629689 6.655987 47 H 6.631676 7.912922 3.468299 10.537651 7.735496 48 H 6.078914 6.931770 4.176434 11.319069 6.977642 11 12 13 14 15 11 C 0.000000 12 C 2.521872 0.000000 13 C 3.376532 1.552397 0.000000 14 C 4.787699 2.542295 1.564005 0.000000 15 C 5.880977 3.914509 2.559521 1.532902 0.000000 16 C 5.443590 2.965458 2.519294 1.503169 2.479273 17 C 7.205475 4.782408 4.812482 3.912268 4.669817 18 C 6.664830 4.379529 4.265430 3.667799 4.343454 19 C 10.365981 8.961035 8.922410 8.914775 9.256529 20 C 7.379214 5.359553 5.278039 4.930213 5.474256 21 C 8.372981 6.405222 6.524674 6.142691 6.763628 22 C 9.251430 7.484159 7.590656 7.340290 7.878856 23 C 9.248099 7.672094 7.623013 7.538121 7.927634 24 C 8.357943 6.825584 6.590668 6.593846 6.867450 25 C 7.380959 5.626808 5.335131 5.232165 5.557874 26 C 3.298505 2.514215 1.523577 2.534633 2.995324 27 C 3.715527 3.581481 2.532380 3.619857 3.661982 28 C 4.379181 4.721707 3.806811 4.767103 4.655389 29 C 4.687708 5.080768 4.350507 5.121814 5.094896 30 C 4.358260 4.392345 3.848280 4.420286 4.636205 31 C 3.667636 3.108356 2.562042 3.123454 3.614980 32 H 3.129842 4.455190 5.212037 6.625424 7.624781 33 H 1.081178 2.857386 3.579640 4.861529 5.901344 34 H 4.378948 2.657121 1.921960 2.475972 3.068861 35 H 4.904647 2.737496 2.167646 1.093602 2.154212 36 H 8.124731 5.740405 5.871781 4.948577 5.669377 37 H 8.619771 6.560880 6.817956 6.309402 7.041046 38 H 10.091746 8.347303 8.553615 8.271856 8.857512 39 H 8.603949 7.281079 6.931197 7.069755 7.210115 40 H 6.826444 5.136039 4.615935 4.606996 4.786443 41 H 4.003436 3.821820 2.723783 3.860112 3.813775 42 H 5.520006 6.128684 5.434352 6.172795 6.059303 43 H 5.007393 5.073218 4.697539 5.095314 5.349516 44 H 2.723475 1.091316 2.188170 2.813057 4.223484 45 H 3.300830 1.091452 2.176488 2.731042 4.174186 46 H 6.060759 4.218442 2.781336 2.167863 1.092443 47 H 6.834318 4.708121 3.511274 2.170683 1.092973 48 H 5.862034 4.237242 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735482 6.607681 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719647 3.026243 2.501491 3.716134 1.402242 22 C 5.975446 4.403586 3.772379 2.451177 2.423296 23 C 6.322857 5.203691 4.267626 1.428957 2.798839 24 C 5.540656 4.941977 3.762320 2.451604 2.423591 25 C 4.157489 3.762158 2.485095 3.717190 1.401621 26 C 3.860761 6.240902 5.750923 10.286365 6.758529 27 C 4.869056 7.231766 6.548129 10.520071 7.364669 28 C 6.123420 8.524277 7.900750 11.855021 8.744371 29 C 6.573607 8.983663 8.547367 12.904734 9.541988 30 C 5.868580 8.213065 7.959342 12.724444 9.089805 31 C 4.527047 6.851261 6.606912 11.483767 7.761483 32 H 6.758526 7.930710 7.043809 8.882566 7.136745 33 H 5.722540 7.619985 7.213248 11.281421 8.075562 34 H 2.430955 4.179088 3.163857 7.097585 3.775257 35 H 2.118737 4.261009 4.330079 9.797716 5.699552 36 H 3.489917 1.080586 2.214891 6.603709 2.938925 37 H 4.826192 2.738201 2.728272 4.581820 2.162382 38 H 6.863472 5.067056 4.646696 2.673226 3.406842 39 H 6.182874 5.881438 4.632027 2.674419 3.407154 40 H 3.778451 4.032861 2.685237 4.591847 2.151397 41 H 4.886260 7.128788 6.269240 9.755601 6.899047 42 H 7.638086 10.050613 9.624049 13.922551 10.612540 43 H 6.513910 8.773879 8.661450 13.618665 9.866639 44 H 3.379849 5.136017 5.003909 9.876010 6.124090 45 H 2.551913 3.918851 3.530739 8.121787 4.475410 46 H 2.763978 4.793447 4.183914 8.566042 5.079269 47 H 2.689682 4.480795 4.392781 9.428157 5.578143 48 H 3.434282 5.703978 5.399762 10.234443 6.521949 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426821 1.400862 0.000000 25 C 2.414528 2.788911 2.410298 1.385655 0.000000 26 C 8.032261 9.073208 9.026370 7.917263 6.706574 27 C 8.697566 9.605111 9.358696 8.136135 7.051320 28 C 10.080359 10.988222 10.717691 9.473447 8.413012 29 C 10.841536 11.849052 11.704909 10.515431 9.373679 30 C 10.323891 11.431280 11.449937 10.355103 9.124454 31 C 8.970094 10.101236 10.181092 9.138479 7.876127 32 H 7.917252 8.365101 8.089091 7.319466 6.812123 33 H 9.096756 10.059826 10.113529 9.206190 8.149322 34 H 5.106754 6.000221 5.844641 4.726408 3.533577 35 H 6.800757 8.070080 8.397958 7.541051 6.166343 36 H 2.928514 4.248981 5.272023 5.286253 4.290066 37 H 1.085087 2.132821 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158354 3.409018 3.873518 39 H 3.873716 3.409324 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394009 2.142933 1.084233 41 H 8.249614 9.042511 8.664811 7.390212 6.406706 42 H 11.918947 12.915473 12.742528 11.532532 10.412689 43 H 11.054226 12.213823 12.315569 11.266705 10.003441 44 H 7.090887 8.248177 8.557979 7.779315 6.543222 45 H 5.418991 6.518638 6.814169 6.092880 4.902389 46 H 6.434514 7.421073 7.300058 6.144448 4.914858 47 H 6.773540 7.929193 8.084595 7.121590 5.810553 48 H 7.826554 8.928638 8.928152 7.816280 6.534877 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395956 2.380279 2.723385 2.395500 1.384939 32 H 5.626328 5.611829 6.434458 7.199673 7.211736 33 H 3.139075 3.651098 4.059718 4.058422 3.592995 34 H 3.193685 3.609096 4.993778 5.875526 5.632160 35 H 2.761127 4.038796 4.995883 5.052050 4.099011 36 H 7.294961 8.307921 9.595262 10.023949 9.208585 37 H 8.336552 9.142965 10.512605 11.160020 10.517958 38 H 10.052544 10.629941 12.015199 12.846592 12.382725 39 H 8.139586 8.173555 9.456770 10.591354 10.572969 40 H 5.885270 6.113546 7.452912 8.462768 8.305567 41 H 2.146774 1.082843 2.148179 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164334 43 H 3.411440 3.870182 3.380227 2.164331 1.084429 44 H 2.738362 3.986808 4.924685 4.980567 4.046572 45 H 3.459715 4.486825 5.711446 6.134234 5.429870 46 H 3.321291 3.651944 4.734077 5.439956 5.222886 47 H 4.004645 4.723694 5.636627 5.958194 5.404401 48 H 2.663037 3.187345 3.924796 4.234170 3.847349 31 32 33 34 35 31 C 0.000000 32 H 6.474754 0.000000 33 H 3.096630 4.161173 0.000000 34 H 4.431780 5.006259 4.955038 0.000000 35 H 2.827930 7.117713 4.774114 3.479570 0.000000 36 H 7.848882 8.734544 8.544545 5.221373 5.204330 37 H 9.140960 8.379684 9.278502 5.636678 6.814513 38 H 11.036728 9.124292 10.903879 7.024786 8.939328 39 H 9.433578 7.367192 9.477043 5.013429 8.079075 40 H 7.116472 6.442408 7.555904 2.745134 5.623860 41 H 3.368759 5.269189 4.209875 3.169421 4.519594 42 H 3.389588 7.981398 4.825437 6.929591 6.059130 43 H 2.135596 8.002050 4.102805 6.553201 4.570975 44 H 2.802974 5.152987 2.684250 3.639717 2.561263 45 H 4.102919 4.594118 3.789917 2.552692 3.023434 46 H 4.246933 7.399143 6.235491 2.645297 3.062039 47 H 4.425972 8.583121 6.822658 3.878726 2.513589 48 H 3.064511 7.871974 5.722018 3.742023 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306224 0.000000 38 H 4.708670 2.457352 0.000000 39 H 6.300855 4.958543 4.304358 0.000000 40 H 4.762390 4.299320 4.957737 2.473260 0.000000 41 H 8.205808 8.805926 10.089088 7.325649 5.423824 42 H 11.086978 12.243200 13.918283 11.567052 9.481666 43 H 9.720083 11.164974 13.133971 11.536905 9.226413 44 H 6.026953 7.105352 9.057757 8.292702 6.097766 45 H 4.824260 5.524365 7.339453 6.662743 4.587123 46 H 5.804900 6.869971 8.446131 6.371989 4.036514 47 H 5.371488 6.958550 8.857929 7.541277 5.154911 48 H 6.700657 8.106384 9.918049 8.081858 5.697040 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953017 2.522812 0.000000 44 H 4.472759 5.980393 4.525140 0.000000 45 H 4.562844 7.193157 6.080591 1.772827 0.000000 46 H 3.490849 6.395495 6.058333 4.762409 4.401568 47 H 4.892008 6.872569 5.984577 4.908076 4.821359 48 H 3.550086 5.131422 4.545186 4.413758 4.734833 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305668 0.0724291 0.0656208 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9868896844 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= -0.000025 -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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 188. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3591 1033. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 373. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 2842 2413. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 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 -0.000000051 -0.000000002 0.000000066 2 9 0.000000182 0.000000703 0.000000382 3 9 0.000000085 0.000000876 0.000000177 4 8 0.000000028 0.000000127 -0.000000276 5 7 -0.000000015 -0.000000142 0.000000508 6 7 0.000000300 -0.000000135 0.000000688 7 7 0.000000277 -0.000000050 0.000000818 8 7 -0.000000110 -0.000000054 -0.000000387 9 7 -0.000000484 -0.000001465 -0.000000836 10 6 0.000000282 -0.000000380 0.000000411 11 6 0.000000403 0.000000234 0.000000776 12 6 0.000000440 0.000000045 0.000000244 13 6 0.000000187 0.000000439 0.000000208 14 6 0.000000043 0.000000167 -0.000000035 15 6 -0.000000172 0.000000523 -0.000000222 16 6 -0.000000113 0.000000025 -0.000000171 17 6 -0.000000153 -0.000000139 -0.000000440 18 6 -0.000000231 -0.000000465 0.000000056 19 6 -0.000000178 -0.000001431 -0.000000543 20 6 -0.000000209 -0.000000528 -0.000000414 21 6 -0.000000266 -0.000000792 -0.000000544 22 6 -0.000000284 -0.000001016 -0.000000530 23 6 -0.000000393 -0.000001037 -0.000000486 24 6 -0.000000403 -0.000000778 -0.000000777 25 6 -0.000000213 -0.000000595 -0.000000472 26 6 0.000000204 0.000000512 0.000000144 27 6 0.000000134 0.000000529 0.000000150 28 6 0.000000082 0.000000834 0.000000170 29 6 0.000000282 0.000001002 0.000000377 30 6 0.000000241 0.000000940 0.000000490 31 6 0.000000096 0.000000800 0.000000196 32 1 0.000000254 -0.000000434 0.000000644 33 1 0.000000339 0.000000369 0.000000761 34 1 -0.000000092 -0.000000106 0.000000145 35 1 0.000000082 0.000000522 0.000000061 36 1 -0.000000110 -0.000000416 -0.000000278 37 1 -0.000000169 -0.000000801 -0.000000327 38 1 -0.000000280 -0.000001231 -0.000000485 39 1 -0.000000298 -0.000000865 -0.000000622 40 1 -0.000000235 -0.000000439 -0.000000459 41 1 0.000000010 0.000000448 0.000000082 42 1 0.000000260 0.000001181 0.000000444 43 1 0.000000278 0.000001114 0.000000538 44 1 0.000000232 0.000000221 0.000000451 45 1 0.000000077 -0.000000013 0.000000354 46 1 -0.000000130 0.000000440 -0.000000384 47 1 -0.000000146 0.000000548 -0.000000414 48 1 -0.000000062 0.000000712 -0.000000238 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001465 RMS 0.000000486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000255 RMS 0.000000056 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= -3.68D-11 DEPred=-1.55D-11 R= 2.37D+00 Trust test= 2.37D+00 RLast= 8.70D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 ITU= 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00207 0.00301 0.00322 0.00404 0.00708 Eigenvalues --- 0.00862 0.00956 0.01313 0.01439 0.01651 Eigenvalues --- 0.01805 0.01913 0.02037 0.02072 0.02078 Eigenvalues --- 0.02139 0.02149 0.02169 0.02184 0.02193 Eigenvalues --- 0.02202 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02260 0.02263 0.02278 0.02294 0.02400 Eigenvalues --- 0.02442 0.02500 0.03203 0.04546 0.04773 Eigenvalues --- 0.04896 0.05026 0.05432 0.05545 0.05598 Eigenvalues --- 0.05772 0.05912 0.06434 0.06711 0.07369 Eigenvalues --- 0.07422 0.08510 0.08643 0.09814 0.12691 Eigenvalues --- 0.14934 0.15373 0.15832 0.15888 0.15960 Eigenvalues --- 0.15985 0.16001 0.16001 0.16009 0.16015 Eigenvalues --- 0.16027 0.16066 0.16131 0.16909 0.18141 Eigenvalues --- 0.19078 0.19474 0.20737 0.21680 0.22107 Eigenvalues --- 0.22223 0.22878 0.23079 0.23482 0.23810 Eigenvalues --- 0.24239 0.24556 0.24798 0.24906 0.25008 Eigenvalues --- 0.25100 0.25361 0.25741 0.26228 0.26690 Eigenvalues --- 0.27475 0.28474 0.29533 0.29894 0.30693 Eigenvalues --- 0.32560 0.33488 0.34460 0.34505 0.34551 Eigenvalues --- 0.34688 0.34699 0.34792 0.34962 0.35347 Eigenvalues --- 0.35418 0.35450 0.35479 0.35495 0.35536 Eigenvalues --- 0.35669 0.35901 0.35986 0.36452 0.36923 Eigenvalues --- 0.39675 0.40877 0.41381 0.42060 0.42468 Eigenvalues --- 0.42952 0.43951 0.45501 0.45773 0.46757 Eigenvalues --- 0.46896 0.46969 0.47432 0.47685 0.47853 Eigenvalues --- 0.48088 0.48672 0.49259 0.51285 0.51809 Eigenvalues --- 0.52789 0.54037 0.54357 0.56636 0.59558 Eigenvalues --- 0.62421 0.68140 1.26530 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-5.03636525D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.06759946D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002587 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 0.00000 0.00000 0.00000 0.00000 3.27903 R2 3.23777 -0.00000 0.00000 -0.00000 -0.00000 3.23777 R3 2.55707 0.00000 0.00000 0.00000 0.00000 2.55707 R4 2.53667 -0.00000 0.00000 -0.00000 -0.00000 2.53667 R5 2.64916 0.00000 0.00000 -0.00000 -0.00000 2.64916 R6 1.84578 0.00000 0.00000 0.00000 0.00000 1.84578 R7 2.54818 0.00000 0.00000 0.00000 0.00000 2.54818 R8 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R9 2.72919 -0.00000 0.00000 -0.00000 -0.00000 2.72919 R10 2.49586 -0.00000 0.00000 -0.00000 -0.00000 2.49586 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49618 -0.00000 0.00000 -0.00000 -0.00000 2.49618 R13 2.46433 -0.00000 0.00000 -0.00000 -0.00000 2.46433 R14 2.60306 0.00000 0.00000 0.00000 0.00000 2.60306 R15 2.19649 -0.00000 0.00000 -0.00000 -0.00000 2.19649 R16 2.04433 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2.64868 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05052 -0.00000 0.00000 0.00000 0.00000 2.05052 R37 2.64918 0.00000 0.00000 -0.00000 -0.00000 2.64918 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64725 0.00000 0.00000 0.00000 0.00000 2.64725 R40 2.61851 -0.00000 0.00000 -0.00000 -0.00000 2.61851 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 2.63625 -0.00000 0.00000 -0.00000 -0.00000 2.63625 R44 2.63798 0.00000 0.00000 0.00000 0.00000 2.63798 R45 2.61936 0.00000 0.00000 0.00000 0.00000 2.61936 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61876 -0.00000 0.00000 -0.00000 -0.00000 2.61876 R48 2.62818 0.00000 0.00000 0.00000 0.00000 2.62818 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61716 -0.00000 0.00000 -0.00000 -0.00000 2.61715 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56465 0.00000 0.00000 0.00000 0.00000 1.56465 A2 1.85758 -0.00000 0.00000 0.00000 0.00000 1.85758 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.11036 0.00000 0.00000 0.00000 0.00000 2.11036 A5 2.25826 -0.00000 0.00000 -0.00000 -0.00000 2.25826 A6 1.78747 -0.00000 0.00000 -0.00000 -0.00000 1.78747 A7 1.78454 0.00000 0.00000 -0.00000 -0.00000 1.78454 A8 1.96018 0.00000 0.00000 -0.00000 -0.00000 1.96018 A9 2.01053 0.00000 0.00000 0.00000 0.00000 2.01053 A10 2.12142 -0.00000 0.00000 -0.00000 -0.00000 2.12142 A11 2.15121 -0.00000 0.00000 -0.00000 -0.00000 2.15121 A12 1.92827 0.00000 0.00000 0.00000 0.00000 1.92827 A13 2.14580 0.00000 0.00000 -0.00000 -0.00000 2.14580 A14 2.20906 -0.00000 0.00000 -0.00000 -0.00000 2.20906 A15 1.96613 0.00000 0.00000 0.00000 0.00000 1.96613 A16 1.90001 -0.00000 0.00000 -0.00000 -0.00000 1.90001 A17 1.85811 -0.00000 0.00000 0.00000 0.00000 1.85811 A18 1.92877 -0.00000 0.00000 -0.00000 -0.00000 1.92877 A19 1.91261 -0.00000 0.00000 0.00000 0.00000 1.91261 A20 1.89580 -0.00000 0.00000 -0.00000 -0.00000 1.89580 A21 1.91772 0.00000 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0.01441 D103 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D104 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D105 -0.01260 -0.00000 0.00000 0.00000 0.00000 -0.01260 D106 3.12607 -0.00000 0.00000 -0.00000 -0.00000 3.12606 D107 -3.13848 -0.00000 0.00000 0.00000 0.00000 -3.13848 D108 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D109 3.14106 -0.00000 0.00000 -0.00000 -0.00000 3.14106 D110 -0.00037 -0.00000 0.00000 0.00000 0.00000 -0.00037 D111 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D112 -3.14090 0.00000 0.00000 0.00000 0.00000 -3.14090 D113 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14117 D114 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D115 0.00026 -0.00000 0.00000 -0.00000 -0.00000 0.00026 D116 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D117 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D118 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D120 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D121 3.13842 0.00000 0.00000 -0.00000 -0.00000 3.13842 D122 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D123 -0.00389 0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14058 0.00000 0.00000 0.00000 0.00000 3.14058 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 0.000026 0.000004 NO Predicted change in Energy=-1.517805D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963928 7.975239 6.692538 2 9 0 -2.001262 10.812191 2.800645 3 9 0 2.380796 9.369818 -0.041606 4 8 0 1.081696 8.427954 4.472778 5 7 0 1.113056 11.199953 5.092891 6 7 0 2.115476 10.928003 5.952823 7 7 0 2.702479 12.609304 4.559579 8 7 0 -0.488442 7.381183 6.490046 9 7 0 3.763518 4.213860 11.973989 10 6 0 3.041948 11.797878 5.593173 11 6 0 1.480415 12.199223 4.271088 12 6 0 -0.110830 10.433496 5.113689 13 6 0 -0.055746 9.193708 4.181044 14 6 0 -1.351870 8.340590 4.376920 15 6 0 -1.362345 7.116072 3.454838 16 6 0 -1.474214 7.892837 5.806628 17 6 0 -2.183559 7.277743 8.049044 18 6 0 -0.863940 7.032997 7.768803 19 6 0 2.979738 4.694527 11.262891 20 6 0 0.123598 6.439554 8.679948 21 6 0 -0.114763 6.363671 10.059697 22 6 0 0.815702 5.790182 10.909672 23 6 0 2.015251 5.284740 10.389201 24 6 0 2.268865 5.362409 9.013678 25 6 0 1.328753 5.935241 8.172197 26 6 0 0.065416 9.648016 2.731834 27 6 0 1.181930 9.294131 1.974006 28 6 0 1.294471 9.726226 0.661790 29 6 0 0.328222 10.510804 0.052517 30 6 0 -0.790360 10.871021 0.796339 31 6 0 -0.900855 10.438655 2.107409 32 1 0 3.995473 11.851806 6.101306 33 1 0 0.834174 12.593242 3.499034 34 1 0 0.907118 7.988418 5.327388 35 1 0 -2.211776 8.973378 4.140051 36 1 0 -2.733601 7.070150 8.955701 37 1 0 -1.028458 6.771494 10.479525 38 1 0 0.624297 5.738311 11.976026 39 1 0 3.197537 4.971580 8.611793 40 1 0 1.519888 5.989455 7.106322 41 1 0 1.956957 8.682334 2.418514 42 1 0 0.450740 10.829931 -0.976322 43 1 0 -1.578962 11.482782 0.372261 44 1 0 -0.940225 11.085492 4.834446 45 1 0 -0.254946 10.108836 6.145724 46 1 0 -0.479315 6.499203 3.636941 47 1 0 -2.254895 6.511463 3.634823 48 1 0 -1.362585 7.423910 2.406343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911401 0.000000 3 F 8.709743 5.418604 0.000000 4 O 4.636740 4.240901 4.791078 0.000000 5 N 5.438700 3.886352 5.596393 2.840686 0.000000 6 N 5.921684 5.186248 6.199316 3.083744 1.348438 7 N 7.624451 5.333727 5.636369 4.485327 2.190196 8 N 2.553808 5.260429 7.406056 2.762324 4.370336 9 N 9.343459 12.685461 13.148018 9.012155 10.157754 10 C 7.203591 5.848398 6.171170 4.056385 2.080486 11 C 6.592242 4.025933 5.235986 3.797648 1.344936 12 C 4.083621 3.011198 5.823803 2.419728 1.444226 13 C 4.031103 2.882711 4.878374 1.401877 2.494510 14 C 2.845049 3.002527 5.874988 2.437019 3.842451 15 C 3.712942 3.807556 5.596035 2.954755 5.048655 16 C 1.735187 4.223309 7.158521 2.932266 4.259155 17 C 1.713355 6.330186 9.522014 4.977405 5.915256 18 C 2.540889 6.344951 8.774482 4.073719 5.332217 19 C 8.184030 11.569173 12.247805 7.977886 9.158273 20 C 3.980067 7.628970 9.473484 4.750996 6.042135 21 C 4.696024 8.720208 10.830561 6.075067 7.040335 22 C 6.069950 9.945460 11.627287 6.961480 7.949150 23 C 6.759905 10.211331 11.208177 6.764273 7.990907 24 C 6.292590 9.302467 9.903032 5.605954 7.126387 25 C 4.977759 7.982933 8.964914 4.467702 6.102937 26 C 5.259495 2.373014 3.623582 2.356324 3.013411 27 C 6.418112 3.622230 2.346423 2.646539 3.655728 28 C 7.587479 4.076257 1.342347 4.031676 4.673268 29 C 7.833085 3.615181 2.350270 4.944157 5.147452 30 C 6.919185 2.342432 3.607214 4.794723 4.710791 31 C 5.598937 1.353145 4.065700 3.683530 3.680831 32 H 7.988153 6.923582 6.819297 4.781732 3.122521 33 H 6.778643 3.420465 5.031762 4.284748 2.135278 34 H 4.104729 4.776693 5.736383 0.976743 3.226663 35 H 2.842043 2.284636 6.223756 3.354870 4.113399 36 H 2.448293 7.240435 10.601748 6.041251 6.839104 37 H 4.419990 8.731482 11.360832 6.578573 7.294735 38 H 6.767159 10.808582 12.676617 7.983867 8.800339 39 H 7.118227 9.742161 9.741298 5.792647 7.451199 40 H 4.921296 7.361802 7.953672 3.615777 5.600777 41 H 6.556095 4.511077 2.589298 2.247397 3.768669 42 H 8.866828 4.503122 2.594367 5.988346 6.116447 43 H 7.359816 2.554423 4.507282 5.764140 5.441627 44 H 4.149886 2.310159 6.143989 3.358791 2.072646 45 H 3.491393 3.838474 6.765821 2.722264 2.042162 46 H 4.205788 4.649471 5.472877 2.618294 5.172281 47 H 3.463379 4.388217 6.570841 3.938013 5.954074 48 H 4.608658 3.470423 4.877696 3.354514 5.254031 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432711 6.421988 0.000000 9 N 9.167890 11.250901 7.627892 0.000000 10 C 1.320751 1.357191 5.724965 9.937445 0.000000 11 C 2.201712 1.320921 5.658063 11.327545 2.085035 12 C 2.430046 3.599429 3.369504 10.037837 3.468639 13 C 3.295631 4.406517 2.967146 10.005781 4.286201 14 C 4.604418 5.890079 2.476140 10.045524 5.721691 15 C 5.732886 6.922344 3.169618 10.357280 6.774185 16 C 4.703134 6.422224 1.304069 8.888479 5.974163 17 C 6.016664 8.029651 2.305341 7.756307 7.332725 18 C 5.229318 7.356199 1.377481 6.858898 6.534020 19 C 8.234075 10.375691 6.482780 1.162331 9.088848 20 C 5.617024 7.854545 2.461083 5.390125 6.837879 21 C 6.532496 8.786130 3.730600 4.829831 7.710076 22 C 7.256512 9.507052 4.874953 3.508159 8.325488 23 C 7.178991 9.386480 5.085958 2.591288 8.153340 24 C 6.353598 8.517307 4.248166 3.509500 7.328901 25 C 5.520165 7.712409 2.867504 4.831652 6.630002 26 C 4.026895 4.366232 4.423737 11.341228 4.654988 27 C 4.401367 4.470753 5.181132 11.509710 4.777739 28 C 5.487563 5.048503 6.530434 12.823737 5.627074 29 C 6.179154 5.509483 7.204390 13.913097 6.302360 30 C 5.919160 5.420658 6.684939 13.783884 6.209289 31 C 4.911712 4.869175 5.359638 12.563990 5.435415 32 H 2.099964 2.150013 6.343744 9.637450 1.081812 33 H 3.230455 2.148390 6.153131 12.272733 3.145201 34 H 3.239206 5.016517 1.915227 8.159879 4.374943 35 H 5.082500 6.127468 3.320759 10.942017 6.139298 36 H 6.885771 8.919590 3.349169 7.712393 8.186267 37 H 6.903037 9.112940 4.071767 5.633644 8.106120 38 H 8.089221 10.321486 5.833798 3.489793 9.127114 39 H 6.612107 8.660275 4.888194 3.492683 7.465563 40 H 5.106323 7.190746 2.519939 5.646308 6.192259 41 H 4.190406 4.534431 4.924463 10.702245 4.578459 42 H 7.126992 6.235599 8.277836 14.915008 7.128082 43 H 6.715603 6.093720 7.445779 14.696238 6.979256 44 H 3.257742 3.958138 4.082526 10.968938 4.115929 45 H 2.515382 4.185040 2.759197 9.212355 3.745356 46 H 5.631209 6.950426 2.986332 9.629683 6.655982 47 H 6.631673 7.912926 3.468295 10.537645 7.735494 48 H 6.078906 6.931774 4.176431 11.319064 6.977636 11 12 13 14 15 11 C 0.000000 12 C 2.521871 0.000000 13 C 3.376540 1.552397 0.000000 14 C 4.787702 2.542295 1.564006 0.000000 15 C 5.880985 3.914509 2.559521 1.532902 0.000000 16 C 5.443591 2.965455 2.519293 1.503169 2.479273 17 C 7.205459 4.782394 4.812477 3.912269 4.669824 18 C 6.664826 4.379520 4.265426 3.667799 4.343456 19 C 10.365989 8.961029 8.922406 8.914773 9.256525 20 C 7.379213 5.359545 5.278035 4.930211 5.474255 21 C 8.372947 6.405191 6.524656 6.142686 6.763632 22 C 9.251403 7.484133 7.590641 7.340286 7.878859 23 C 9.248104 7.672088 7.623009 7.538119 7.927631 24 C 8.357981 6.825598 6.590677 6.593846 6.867440 25 C 7.380998 5.626826 5.335142 5.232167 5.557864 26 C 3.298513 2.514215 1.523578 2.534635 2.995326 27 C 3.715541 3.581480 2.532380 3.619859 3.661986 28 C 4.379192 4.721706 3.806811 4.767106 4.655394 29 C 4.687713 5.080768 4.350507 5.121816 5.094901 30 C 4.358260 4.392346 3.848281 4.420287 4.636208 31 C 3.667636 3.108357 2.562043 3.123455 3.614982 32 H 3.129842 4.455190 5.212031 6.625422 7.624775 33 H 1.081178 2.857385 3.579654 4.861535 5.901359 34 H 4.378963 2.657121 1.921961 2.475972 3.068859 35 H 4.904643 2.737497 2.167647 1.093602 2.154213 36 H 8.124711 5.740390 5.871776 4.948579 5.669386 37 H 8.619709 6.560830 6.817928 6.309393 7.041054 38 H 10.091699 8.347265 8.553594 8.271850 8.857517 39 H 8.604014 7.281110 6.931216 7.069758 7.210102 40 H 6.826517 5.136081 4.615962 4.607001 4.786426 41 H 4.003453 3.821817 2.723782 3.860113 3.813779 42 H 5.520010 6.128684 5.434352 6.172797 6.059308 43 H 5.007388 5.073219 4.697539 5.095315 5.349519 44 H 2.723467 1.091316 2.188169 2.813053 4.223481 45 H 3.300827 1.091453 2.176489 2.731044 4.174187 46 H 6.060769 4.218439 2.781334 2.167862 1.092443 47 H 6.834325 4.708121 3.511275 2.170684 1.092973 48 H 5.862043 4.237242 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735481 6.607680 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719644 3.026246 2.501490 3.716134 1.402242 22 C 5.975444 4.403589 3.772379 2.451178 2.423296 23 C 6.322856 5.203691 4.267625 1.428957 2.798838 24 C 5.540657 4.941974 3.762319 2.451604 2.423591 25 C 4.157490 3.762155 2.485095 3.717191 1.401621 26 C 3.860761 6.240899 5.750921 10.286363 6.758526 27 C 4.869057 7.231766 6.548129 10.520069 7.364668 28 C 6.123421 8.524276 7.900750 11.855018 8.744370 29 C 6.573608 8.983662 8.547366 12.904731 9.541986 30 C 5.868580 8.213062 7.959340 12.724441 9.089802 31 C 4.527046 6.851257 6.606909 11.483764 7.761480 32 H 6.758531 7.930711 7.043817 8.882585 7.136756 33 H 5.722539 7.619963 7.213241 11.281428 8.075559 34 H 2.430956 4.179086 3.163856 7.097582 3.775254 35 H 2.118737 4.261010 4.330079 9.797715 5.699552 36 H 3.489918 1.080586 2.214890 6.603707 2.938924 37 H 4.826186 2.738208 2.728271 4.581821 2.162382 38 H 6.863468 5.067059 4.646696 2.673227 3.406842 39 H 6.182876 5.881434 4.632026 2.674418 3.407154 40 H 3.778454 4.032856 2.685236 4.591847 2.151397 41 H 4.886262 7.128788 6.269240 9.755598 6.899045 42 H 7.638088 10.050613 9.624048 13.922548 10.612539 43 H 6.513909 8.773875 8.661448 13.618662 9.866636 44 H 3.379841 5.135998 5.003897 9.876003 6.124078 45 H 2.551911 3.918835 3.530729 8.121780 4.475401 46 H 2.763979 4.793456 4.183916 8.566038 5.079269 47 H 2.689683 4.480806 4.392784 9.428152 5.578143 48 H 3.434282 5.703985 5.399763 10.234438 6.521948 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426822 1.400862 0.000000 25 C 2.414528 2.788912 2.410298 1.385654 0.000000 26 C 8.032245 9.073194 9.026368 7.917272 6.706585 27 C 8.697551 9.605098 9.358694 8.136145 7.051332 28 C 10.080345 10.988209 10.717689 9.473457 8.413023 29 C 10.841521 11.849039 11.704907 10.515440 9.373689 30 C 10.323876 11.431267 11.449934 10.355111 9.124464 31 C 8.970078 10.101222 10.181090 9.138488 7.876138 32 H 7.917230 8.365083 8.089109 7.319520 6.812176 33 H 9.096721 10.059797 10.113533 9.206226 8.149358 34 H 5.106740 6.000208 5.844638 4.726417 3.533589 35 H 6.800752 8.070076 8.397957 7.541053 6.166346 36 H 2.928520 4.248985 5.272021 5.286247 4.290060 37 H 1.085087 2.132821 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158354 3.409019 3.873519 39 H 3.873716 3.409324 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394010 2.142933 1.084233 41 H 8.249600 9.042498 8.664808 7.390222 6.406718 42 H 11.918934 12.915460 12.742525 11.532541 10.412699 43 H 11.054210 12.213809 12.315566 11.266713 10.003450 44 H 7.090855 8.248149 8.557971 7.779327 6.543235 45 H 5.418957 6.518609 6.814161 6.092894 4.902407 46 H 6.434520 7.421077 7.300054 6.144436 4.914846 47 H 6.773552 7.929201 8.084591 7.121574 5.810536 48 H 7.826556 8.928639 8.928149 7.816271 6.534869 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395957 2.380279 2.723385 2.395500 1.384939 32 H 5.626311 5.611803 6.434426 7.199643 7.211714 33 H 3.139098 3.651134 4.059754 4.058449 3.593009 34 H 3.193686 3.609097 4.993778 5.875526 5.632160 35 H 2.761126 4.038796 4.995883 5.052049 4.099010 36 H 7.294958 8.307920 9.595262 10.023948 9.208582 37 H 8.336526 9.142941 10.512581 11.159996 10.517932 38 H 10.052524 10.629921 12.015179 12.846572 12.382704 39 H 8.139605 8.173576 9.456790 10.591373 10.572987 40 H 5.885296 6.113573 7.452937 8.462791 8.305589 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411440 3.870182 3.380227 2.164331 1.084430 44 H 2.738362 3.986808 4.924685 4.980569 4.046575 45 H 3.459716 4.486824 5.711446 6.134234 5.429872 46 H 3.321292 3.651947 4.734081 5.439960 5.222889 47 H 4.004647 4.723698 5.636632 5.958199 5.404405 48 H 2.663040 3.187350 3.924802 4.234175 3.847353 31 32 33 34 35 31 C 0.000000 32 H 6.474738 0.000000 33 H 3.096641 4.161173 0.000000 34 H 4.431781 5.006262 4.955058 0.000000 35 H 2.827929 7.117711 4.774110 3.479570 0.000000 36 H 7.848877 8.734543 8.544517 5.221370 5.204331 37 H 9.140934 8.379634 9.278437 5.636655 6.814504 38 H 11.036708 9.124253 10.903831 7.024767 8.939322 39 H 9.433596 7.367277 9.477105 5.013447 8.079080 40 H 7.116495 6.442495 7.555973 2.745168 5.623866 41 H 3.368759 5.269162 4.209913 3.169421 4.519594 42 H 3.389588 7.981364 4.825463 6.929591 6.059130 43 H 2.135596 8.002028 4.102810 6.553201 4.570974 44 H 2.802976 5.152989 2.684237 3.639716 2.561259 45 H 4.102921 4.594125 3.789911 2.552692 3.023437 46 H 4.246934 7.399134 6.235510 2.645292 3.062039 47 H 4.425975 8.583117 6.822669 3.878723 2.513591 48 H 3.064514 7.871963 5.722038 3.742021 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306241 0.000000 38 H 4.708677 2.457353 0.000000 39 H 6.300846 4.958543 4.304358 0.000000 40 H 4.762380 4.299319 4.957738 2.473261 0.000000 41 H 8.205808 8.805902 10.089068 7.325670 5.423852 42 H 11.086977 12.243176 13.918263 11.567071 9.481689 43 H 9.720079 11.164948 13.133950 11.536923 9.226434 44 H 6.026932 7.105299 9.057717 8.292729 6.097800 45 H 4.824242 5.524310 7.339413 6.662773 4.587165 46 H 5.804910 6.869982 8.446138 6.371972 4.036491 47 H 5.371502 6.958571 8.857944 7.541252 5.154879 48 H 6.700665 8.106390 9.918053 8.081847 5.697027 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953017 2.522813 0.000000 44 H 4.472758 5.980395 4.525143 0.000000 45 H 4.562841 7.193157 6.080593 1.772827 0.000000 46 H 3.490852 6.395499 6.058335 4.762405 4.401566 47 H 4.892012 6.872575 5.984580 4.908074 4.821360 48 H 3.550090 5.131428 4.545190 4.413757 4.734835 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305668 0.0724291 0.0656209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9870056348 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= 0.000025 0.000006 -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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 382. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 2943 2778. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 382. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3112 1481. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 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 -0.000000161 0.000000102 -0.000000254 2 9 0.000000260 0.000000684 0.000000397 3 9 0.000000163 0.000000828 0.000000134 4 8 -0.000000026 0.000000127 0.000000074 5 7 0.000000477 0.000000019 0.000000639 6 7 0.000000029 -0.000000151 0.000000227 7 7 0.000000569 0.000000072 0.000000724 8 7 -0.000000328 -0.000000055 -0.000000191 9 7 -0.000000469 -0.000001481 -0.000000821 10 6 0.000000240 -0.000000346 0.000000829 11 6 0.000000065 -0.000000081 0.000000683 12 6 0.000000112 0.000000168 0.000000406 13 6 -0.000000034 0.000000258 -0.000000003 14 6 -0.000000047 0.000000403 -0.000000054 15 6 -0.000000061 0.000000537 -0.000000289 16 6 0.000000264 0.000000007 0.000000052 17 6 -0.000000156 -0.000000325 -0.000000102 18 6 0.000000087 -0.000000246 -0.000000676 19 6 -0.000000301 -0.000001343 -0.000000607 20 6 -0.000000203 -0.000000620 -0.000000375 21 6 -0.000000209 -0.000000833 -0.000000348 22 6 -0.000000293 -0.000001084 -0.000000504 23 6 -0.000000329 -0.000001045 -0.000000686 24 6 -0.000000264 -0.000000818 -0.000000501 25 6 -0.000000279 -0.000000563 -0.000000500 26 6 0.000000105 0.000000532 0.000000196 27 6 -0.000000006 0.000000614 0.000000219 28 6 0.000000158 0.000000773 0.000000324 29 6 0.000000207 0.000001025 0.000000313 30 6 0.000000181 0.000000989 0.000000455 31 6 0.000000275 0.000000644 0.000000473 32 1 0.000000318 -0.000000407 0.000000649 33 1 0.000000374 0.000000332 0.000000719 34 1 -0.000000020 -0.000000023 -0.000000136 35 1 0.000000043 0.000000436 0.000000063 36 1 -0.000000216 -0.000000394 -0.000000245 37 1 -0.000000220 -0.000000842 -0.000000337 38 1 -0.000000299 -0.000001264 -0.000000518 39 1 -0.000000328 -0.000000803 -0.000000639 40 1 -0.000000224 -0.000000379 -0.000000440 41 1 0.000000042 0.000000428 0.000000004 42 1 0.000000243 0.000001195 0.000000404 43 1 0.000000293 0.000001119 0.000000519 44 1 0.000000231 0.000000225 0.000000482 45 1 0.000000171 -0.000000087 0.000000222 46 1 -0.000000190 0.000000406 -0.000000390 47 1 -0.000000168 0.000000558 -0.000000392 48 1 -0.000000074 0.000000709 -0.000000200 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001481 RMS 0.000000485 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 0.000000059 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= 1.86D-11 DEPred=-1.52D-11 R=-1.23D+00 Trust test=-1.23D+00 RLast= 8.51D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 ITU= 0 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00205 0.00315 0.00336 0.00411 0.00682 Eigenvalues --- 0.00861 0.00948 0.01303 0.01457 0.01654 Eigenvalues --- 0.01805 0.01912 0.02035 0.02072 0.02078 Eigenvalues --- 0.02139 0.02147 0.02168 0.02184 0.02193 Eigenvalues --- 0.02202 0.02211 0.02219 0.02236 0.02241 Eigenvalues --- 0.02259 0.02263 0.02280 0.02293 0.02392 Eigenvalues --- 0.02445 0.02500 0.03197 0.04542 0.04776 Eigenvalues --- 0.04856 0.05034 0.05417 0.05531 0.05594 Eigenvalues --- 0.05763 0.05909 0.06405 0.06714 0.07373 Eigenvalues --- 0.07418 0.08514 0.08654 0.09816 0.12706 Eigenvalues --- 0.14921 0.15368 0.15777 0.15889 0.15958 Eigenvalues --- 0.15986 0.16001 0.16002 0.16009 0.16015 Eigenvalues --- 0.16026 0.16065 0.16134 0.16919 0.17949 Eigenvalues --- 0.19086 0.19470 0.20795 0.21525 0.22071 Eigenvalues --- 0.22190 0.22874 0.23087 0.23484 0.23811 Eigenvalues --- 0.24248 0.24508 0.24794 0.24908 0.25009 Eigenvalues --- 0.25102 0.25366 0.25745 0.26238 0.26707 Eigenvalues --- 0.27505 0.28490 0.29533 0.29940 0.30700 Eigenvalues --- 0.32565 0.33455 0.34460 0.34499 0.34553 Eigenvalues --- 0.34682 0.34693 0.34794 0.34970 0.35347 Eigenvalues --- 0.35419 0.35449 0.35478 0.35495 0.35536 Eigenvalues --- 0.35670 0.35901 0.35985 0.36441 0.36874 Eigenvalues --- 0.39642 0.40872 0.41415 0.42082 0.42467 Eigenvalues --- 0.42982 0.43825 0.45508 0.45780 0.46765 Eigenvalues --- 0.46887 0.46971 0.47311 0.47684 0.47842 Eigenvalues --- 0.48084 0.48642 0.49352 0.51124 0.51822 Eigenvalues --- 0.52813 0.54041 0.54349 0.56620 0.59597 Eigenvalues --- 0.62567 0.68113 1.26536 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-6.62463821D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.04651810D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003394 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 0.00000 0.00000 -0.00000 -0.00000 3.27903 R2 3.23777 0.00000 0.00000 0.00000 0.00000 3.23777 R3 2.55707 -0.00000 0.00000 -0.00000 -0.00000 2.55707 R4 2.53667 0.00000 0.00000 0.00000 0.00000 2.53667 R5 2.64916 0.00000 0.00000 0.00000 0.00000 2.64916 R6 1.84578 -0.00000 0.00000 -0.00000 -0.00000 1.84578 R7 2.54818 -0.00000 0.00000 -0.00000 -0.00000 2.54818 R8 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R9 2.72919 0.00000 0.00000 0.00000 0.00000 2.72919 R10 2.49586 -0.00000 0.00000 0.00000 0.00000 2.49586 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49618 0.00000 0.00000 0.00000 0.00000 2.49618 R13 2.46433 -0.00000 0.00000 -0.00000 -0.00000 2.46433 R14 2.60306 -0.00000 0.00000 -0.00000 -0.00000 2.60306 R15 2.19649 -0.00000 0.00000 0.00000 0.00000 2.19649 R16 2.04433 0.00000 0.00000 0.00000 0.00000 2.04433 R17 2.04313 0.00000 0.00000 -0.00000 -0.00000 2.04313 R18 2.93360 -0.00000 0.00000 0.00000 0.00000 2.93361 R19 2.06229 -0.00000 0.00000 -0.00000 -0.00000 2.06229 R20 2.06255 -0.00000 0.00000 -0.00000 -0.00000 2.06255 R21 2.95554 -0.00000 0.00000 -0.00000 -0.00000 2.95554 R22 2.87914 -0.00000 0.00000 -0.00000 -0.00000 2.87914 R23 2.89676 -0.00000 0.00000 0.00000 0.00000 2.89677 R24 2.84058 -0.00000 0.00000 0.00000 0.00000 2.84058 R25 2.06661 -0.00000 0.00000 0.00000 0.00000 2.06661 R26 2.06442 -0.00000 0.00000 -0.00000 -0.00000 2.06442 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06500 -0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59094 0.00000 0.00000 0.00000 0.00000 2.59095 R30 2.04201 0.00000 0.00000 0.00000 0.00000 2.04201 R31 2.77577 0.00000 0.00000 0.00000 0.00000 2.77577 R32 2.70034 0.00000 0.00000 -0.00000 -0.00000 2.70034 R33 2.64985 0.00000 0.00000 0.00000 0.00000 2.64985 R34 2.64868 -0.00000 0.00000 -0.00000 -0.00000 2.64868 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05052 0.00000 0.00000 -0.00000 -0.00000 2.05052 R37 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R38 2.04967 0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64725 -0.00000 0.00000 -0.00000 -0.00000 2.64725 R40 2.61851 0.00000 0.00000 0.00000 0.00000 2.61851 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 2.63625 -0.00000 0.00000 -0.00000 -0.00000 2.63625 R44 2.63798 -0.00000 0.00000 -0.00000 -0.00000 2.63797 R45 2.61936 -0.00000 0.00000 -0.00000 -0.00000 2.61936 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61876 0.00000 0.00000 0.00000 0.00000 2.61876 R48 2.62818 0.00000 0.00000 -0.00000 -0.00000 2.62818 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61715 0.00000 0.00000 0.00000 0.00000 2.61716 R51 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56465 -0.00000 0.00000 -0.00000 -0.00000 1.56465 A2 1.85758 0.00000 0.00000 0.00000 0.00000 1.85758 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.11036 -0.00000 0.00000 -0.00000 -0.00000 2.11036 A5 2.25826 0.00000 0.00000 0.00000 0.00000 2.25826 A6 1.78747 0.00000 0.00000 0.00000 0.00000 1.78747 A7 1.78454 -0.00000 0.00000 0.00000 0.00000 1.78454 A8 1.96018 0.00000 0.00000 0.00000 0.00000 1.96018 A9 2.01053 -0.00000 0.00000 -0.00000 -0.00000 2.01053 A10 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A11 2.15121 -0.00000 0.00000 0.00000 0.00000 2.15121 A12 1.92827 -0.00000 0.00000 -0.00000 -0.00000 1.92827 A13 2.14580 0.00000 0.00000 0.00000 0.00000 2.14580 A14 2.20906 -0.00000 0.00000 0.00000 0.00000 2.20906 A15 1.96613 -0.00000 0.00000 -0.00000 -0.00000 1.96613 A16 1.90001 0.00000 0.00000 0.00000 0.00000 1.90001 A17 1.85811 0.00000 0.00000 -0.00000 -0.00000 1.85811 A18 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A19 1.91261 0.00000 0.00000 -0.00000 -0.00000 1.91261 A20 1.89580 -0.00000 0.00000 0.00000 0.00000 1.89580 A21 1.91772 -0.00000 0.00000 -0.00000 -0.00000 1.91772 A22 1.92664 -0.00000 0.00000 0.00000 0.00000 1.92664 A23 1.87161 0.00000 0.00000 -0.00000 -0.00000 1.87161 A24 1.90814 0.00000 0.00000 0.00000 0.00000 1.90814 A25 1.91361 -0.00000 0.00000 0.00000 0.00000 1.91361 A26 1.92589 -0.00000 0.00000 -0.00000 -0.00000 1.92589 A27 1.94557 -0.00000 0.00000 0.00000 0.00000 1.94557 A28 1.92735 0.00000 0.00000 0.00000 0.00000 1.92735 A29 1.88481 0.00000 0.00000 0.00000 0.00000 1.88481 A30 1.91094 -0.00000 0.00000 -0.00000 -0.00000 1.91094 A31 1.90346 -0.00000 0.00000 -0.00000 -0.00000 1.90346 A32 1.89059 0.00000 0.00000 -0.00000 -0.00000 1.89059 A33 1.92333 0.00000 0.00000 0.00000 0.00000 1.92333 A34 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A35 1.93064 -0.00000 0.00000 0.00000 0.00000 1.93064 A36 1.89681 -0.00000 0.00000 -0.00000 -0.00000 1.89681 A37 1.89567 -0.00000 0.00000 0.00000 0.00000 1.89567 A38 1.88984 0.00000 0.00000 -0.00000 -0.00000 1.88984 A39 1.98237 0.00000 0.00000 0.00000 0.00000 1.98237 A40 2.14282 -0.00000 0.00000 -0.00000 -0.00000 2.14282 A41 2.15772 0.00000 0.00000 0.00000 0.00000 2.15772 A42 1.92753 -0.00000 0.00000 -0.00000 -0.00000 1.92753 A43 2.10675 0.00000 0.00000 -0.00000 -0.00000 2.10674 A44 2.24865 0.00000 0.00000 0.00000 0.00000 2.24865 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08828 0.00000 0.00000 0.00000 0.00000 2.08828 A47 2.20485 -0.00000 0.00000 -0.00000 -0.00000 2.20485 A48 2.11523 0.00000 0.00000 0.00000 0.00000 2.11523 A49 2.09293 -0.00000 0.00000 0.00000 0.00000 2.09293 A50 2.07503 -0.00000 0.00000 -0.00000 -0.00000 2.07503 A51 2.10856 -0.00000 0.00000 0.00000 0.00000 2.10856 A52 2.09844 0.00000 0.00000 0.00000 0.00000 2.09844 A53 2.07604 0.00000 0.00000 -0.00000 -0.00000 2.07604 A54 2.09029 -0.00000 0.00000 0.00000 0.00000 2.09029 A55 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A56 2.09297 -0.00000 0.00000 -0.00000 -0.00000 2.09297 A57 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09377 A58 2.09562 0.00000 0.00000 0.00000 0.00000 2.09562 A59 2.09378 0.00000 0.00000 -0.00000 -0.00000 2.09378 A60 2.09023 0.00000 0.00000 -0.00000 -0.00000 2.09023 A61 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A62 2.09994 -0.00000 0.00000 -0.00000 -0.00000 2.09994 A63 2.10844 0.00000 0.00000 0.00000 0.00000 2.10844 A64 2.08255 -0.00000 0.00000 0.00000 0.00000 2.08255 A65 2.09216 0.00000 0.00000 -0.00000 -0.00000 2.09216 A66 2.09985 0.00000 0.00000 0.00000 0.00000 2.09985 A67 2.14042 -0.00000 0.00000 -0.00000 -0.00000 2.14042 A68 2.04281 0.00000 0.00000 0.00000 0.00000 2.04281 A69 2.09460 0.00000 0.00000 0.00000 0.00000 2.09460 A70 2.08652 0.00000 0.00000 0.00000 0.00000 2.08652 A71 2.10207 -0.00000 0.00000 -0.00000 -0.00000 2.10207 A72 2.07032 0.00000 0.00000 -0.00000 -0.00000 2.07032 A73 2.07625 0.00000 0.00000 0.00000 0.00000 2.07626 A74 2.13661 -0.00000 0.00000 -0.00000 -0.00000 2.13661 A75 2.06268 -0.00000 0.00000 -0.00000 -0.00000 2.06268 A76 2.10028 0.00000 0.00000 0.00000 0.00000 2.10028 A77 2.12022 0.00000 0.00000 -0.00000 -0.00000 2.12022 A78 2.08244 -0.00000 0.00000 -0.00000 -0.00000 2.08244 A79 2.11981 -0.00000 0.00000 -0.00000 -0.00000 2.11981 A80 2.08094 0.00000 0.00000 0.00000 0.00000 2.08094 A81 2.08299 -0.00000 0.00000 -0.00000 -0.00000 2.08299 A82 2.05295 -0.00000 0.00000 0.00000 0.00000 2.05295 A83 2.14724 0.00000 0.00000 0.00000 0.00000 2.14724 A84 3.14101 0.00000 0.00000 -0.00000 -0.00000 3.14101 A85 3.14243 0.00000 0.00000 0.00000 0.00000 3.14243 D1 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D2 3.11764 -0.00000 0.00000 -0.00001 -0.00001 3.11763 D3 0.00680 0.00000 0.00000 0.00000 0.00000 0.00680 D4 -3.11241 0.00000 0.00000 -0.00000 -0.00000 -3.11241 D5 1.26821 0.00000 0.00000 0.00000 0.00000 1.26821 D6 -0.83759 -0.00000 0.00000 0.00000 0.00000 -0.83759 D7 -2.93621 0.00000 0.00000 0.00000 0.00000 -2.93621 D8 0.00279 0.00000 0.00000 0.00000 0.00000 0.00279 D9 3.11014 0.00000 0.00000 0.00000 0.00000 3.11014 D10 -0.00386 -0.00000 0.00000 -0.00000 -0.00000 -0.00386 D11 -3.13549 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-0.00000 0.00106 D121 3.13842 0.00000 0.00000 0.00000 0.00000 3.13842 D122 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D123 -0.00389 -0.00000 0.00000 0.00000 0.00000 -0.00389 D124 3.14058 -0.00000 0.00000 -0.00000 -0.00000 3.14058 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=-2.495432D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963931 7.975229 6.692537 2 9 0 -2.001260 10.812204 2.800649 3 9 0 2.380776 9.369795 -0.041619 4 8 0 1.081693 8.427960 4.472776 5 7 0 1.113070 11.199950 5.092886 6 7 0 2.115473 10.928007 5.952839 7 7 0 2.702516 12.609275 4.559572 8 7 0 -0.488439 7.381197 6.490051 9 7 0 3.763522 4.213871 11.973995 10 6 0 3.041959 11.797867 5.593189 11 6 0 1.480452 12.199200 4.271069 12 6 0 -0.110825 10.433506 5.113685 13 6 0 -0.055748 9.193714 4.181043 14 6 0 -1.351873 8.340601 4.376925 15 6 0 -1.362359 7.116083 3.454843 16 6 0 -1.474213 7.892847 5.806633 17 6 0 -2.183562 7.277729 8.049041 18 6 0 -0.863939 7.032998 7.768804 19 6 0 2.979742 4.694537 11.262895 20 6 0 0.123598 6.439557 8.679950 21 6 0 -0.114788 6.363620 10.059692 22 6 0 0.815678 5.790132 10.909667 23 6 0 2.015255 5.284747 10.389205 24 6 0 2.268895 5.362469 9.013690 25 6 0 1.328780 5.935298 8.172208 26 6 0 0.065411 9.648017 2.731831 27 6 0 1.181919 9.294123 1.973999 28 6 0 1.294456 9.726212 0.661781 29 6 0 0.328209 10.510794 0.052510 30 6 0 -0.790367 10.871020 0.796337 31 6 0 -0.900858 10.438660 2.107409 32 1 0 3.995476 11.851797 6.101336 33 1 0 0.834228 12.593208 3.498995 34 1 0 0.907116 7.988426 5.327387 35 1 0 -2.211779 8.973391 4.140061 36 1 0 -2.733607 7.070129 8.955694 37 1 0 -1.028506 6.771396 10.479515 38 1 0 0.624253 5.738218 11.976015 39 1 0 3.197587 4.971685 8.611810 40 1 0 1.519936 5.989553 7.106339 41 1 0 1.956944 8.682322 2.418504 42 1 0 0.450723 10.829917 -0.976331 43 1 0 -1.578968 11.482785 0.372261 44 1 0 -0.940214 11.085508 4.834440 45 1 0 -0.254942 10.108848 6.145719 46 1 0 -0.479332 6.499208 3.636943 47 1 0 -2.254912 6.511480 3.634831 48 1 0 -1.362601 7.423921 2.406348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911410 0.000000 3 F 8.709740 5.418604 0.000000 4 O 4.636742 4.240899 4.791079 0.000000 5 N 5.438718 3.886354 5.596399 2.840678 0.000000 6 N 5.921689 5.186251 6.199350 3.083751 1.348437 7 N 7.624470 5.333740 5.636374 4.485309 2.190196 8 N 2.553808 5.260430 7.406054 2.762322 4.370329 9 N 9.343460 12.685463 13.148023 9.012160 10.157748 10 C 7.203600 5.848408 6.171204 4.056384 2.080486 11 C 6.592267 4.025942 5.235971 3.797624 1.344936 12 C 4.083640 3.011194 5.823805 2.419727 1.444226 13 C 4.031109 2.882709 4.878374 1.401878 2.494509 14 C 2.845046 3.002527 5.874984 2.437019 3.842450 15 C 3.712927 3.807554 5.596027 2.954759 5.048653 16 C 1.735187 4.223312 7.158517 2.932264 4.259155 17 C 1.713355 6.330195 9.522012 4.977408 5.915273 18 C 2.540889 6.344956 8.774481 4.073721 5.332222 19 C 8.184031 11.569176 12.247810 7.977891 9.158268 20 C 3.980068 7.628974 9.473485 4.751000 6.042137 21 C 4.696023 8.720228 10.830577 6.075088 7.040375 22 C 6.069949 9.945477 11.627303 6.961498 7.949183 23 C 6.759907 10.211334 11.208180 6.764277 7.990904 24 C 6.292593 9.302457 9.903019 5.605941 7.126346 25 C 4.977762 7.982921 8.964899 4.467685 6.102894 26 C 5.259499 2.373014 3.623582 2.356324 3.013414 27 C 6.418112 3.622230 2.346423 2.646540 3.655732 28 C 7.587478 4.076257 1.342347 4.031676 4.673274 29 C 7.833086 3.615181 2.350271 4.944157 5.147459 30 C 6.919188 2.342432 3.607214 4.794723 4.710797 31 C 5.598942 1.353145 4.065700 3.683529 3.680835 32 H 7.988157 6.923593 6.819347 4.781736 3.122521 33 H 6.778676 3.420475 5.031715 4.284715 2.135277 34 H 4.104731 4.776691 5.736382 0.976743 3.226654 35 H 2.842041 2.284638 6.223756 3.354870 4.113400 36 H 2.448293 7.240444 10.601746 6.041256 6.839125 37 H 4.419988 8.731515 11.360860 6.578606 7.294807 38 H 6.767158 10.808607 12.676642 7.983893 8.800393 39 H 7.118230 9.742139 9.741273 5.792620 7.451129 40 H 4.921301 7.361776 7.953640 3.615734 5.600693 41 H 6.556093 4.511077 2.589297 2.247398 3.768673 42 H 8.866828 4.503122 2.594368 5.988346 6.116455 43 H 7.359821 2.554423 4.507282 5.764139 5.441633 44 H 4.149915 2.310155 6.143988 3.358790 2.072648 45 H 3.491413 3.838467 6.765823 2.722264 2.042160 46 H 4.205772 4.649472 5.472870 2.618301 5.172281 47 H 3.463356 4.388214 6.570833 3.938017 5.954072 48 H 4.608645 3.470421 4.877688 3.354518 5.254030 6 7 8 9 10 6 N 0.000000 7 N 2.261078 0.000000 8 N 4.432698 6.421973 0.000000 9 N 9.167879 11.250876 7.627894 0.000000 10 C 1.320751 1.357191 5.724950 9.937421 0.000000 11 C 2.201712 1.320922 5.658053 11.327530 2.085036 12 C 2.430044 3.599430 3.369505 10.037842 3.468639 13 C 3.295639 4.406513 2.967147 10.005786 4.286206 14 C 4.604418 5.890077 2.476141 10.045528 5.721691 15 C 5.732893 6.922340 3.169623 10.357290 6.774190 16 C 4.703128 6.422221 1.304069 8.888480 5.974157 17 C 6.016668 8.029666 2.305341 7.756307 7.332730 18 C 5.229314 7.356197 1.377480 6.858900 6.534013 19 C 8.234063 10.375667 6.482782 1.162331 9.088825 20 C 5.617017 7.854537 2.461083 5.390126 6.837867 21 C 6.532529 8.786167 3.730605 4.829831 7.710107 22 C 7.256539 9.507080 4.874957 3.508159 8.325512 23 C 7.178980 9.386461 5.085959 2.591288 8.153320 24 C 6.353546 8.517241 4.248165 3.509501 7.328834 25 C 5.520111 7.712345 2.867501 4.831652 6.629935 26 C 4.026912 4.366235 4.423736 11.341233 4.655004 27 C 4.401394 4.470754 5.181130 11.509715 4.777764 28 C 5.487593 5.048511 6.530432 12.823743 5.627105 29 C 6.179180 5.509498 7.204389 13.913102 6.302390 30 C 5.919179 5.420674 6.684939 13.783889 6.209313 31 C 4.911725 4.869187 5.359638 12.563994 5.435432 32 H 2.099965 2.150014 6.343726 9.637418 1.081812 33 H 3.230454 2.148390 6.153123 12.272720 3.145202 34 H 3.239206 5.016498 1.915226 8.159885 4.374935 35 H 5.082499 6.127474 3.320759 10.942019 6.139301 36 H 6.885778 8.919611 3.349170 7.712395 8.186276 37 H 6.903101 9.113017 4.071775 5.633643 8.106188 38 H 8.089270 10.321542 5.833803 3.489792 9.127164 39 H 6.612025 8.660169 4.888190 3.492685 7.465458 40 H 5.106226 7.190635 2.519931 5.646309 6.192148 41 H 4.190436 4.534425 4.924462 10.702251 4.578483 42 H 7.127020 6.235616 8.277835 14.915014 7.128115 43 H 6.715619 6.093740 7.445780 14.696242 6.979280 44 H 3.257737 3.958144 4.082532 10.968946 4.115928 45 H 2.515371 4.185039 2.759197 9.212362 3.745349 46 H 5.631221 6.950419 2.986338 9.629694 6.655989 47 H 6.631676 7.912922 3.468301 10.537656 7.735496 48 H 6.078916 6.931771 4.176436 11.319074 6.977644 11 12 13 14 15 11 C 0.000000 12 C 2.521872 0.000000 13 C 3.376531 1.552397 0.000000 14 C 4.787698 2.542295 1.564005 0.000000 15 C 5.880976 3.914509 2.559521 1.532902 0.000000 16 C 5.443591 2.965460 2.519294 1.503169 2.479272 17 C 7.205480 4.782414 4.812484 3.912268 4.669814 18 C 6.664831 4.379532 4.265431 3.667799 4.343454 19 C 10.365976 8.961036 8.922411 8.914777 9.256533 20 C 7.379212 5.359555 5.278040 4.930214 5.474258 21 C 8.372989 6.405230 6.524678 6.142692 6.763628 22 C 9.251435 7.484166 7.590661 7.340292 7.878857 23 C 9.248094 7.672095 7.623014 7.538123 7.927637 24 C 8.357929 6.825578 6.590666 6.593847 6.867455 25 C 7.380945 5.626802 5.335128 5.232166 5.557879 26 C 3.298504 2.514215 1.523577 2.534633 2.995324 27 C 3.715525 3.581481 2.532380 3.619856 3.661981 28 C 4.379181 4.721707 3.806811 4.767103 4.655388 29 C 4.687709 5.080768 4.350506 5.121814 5.094894 30 C 4.358262 4.392344 3.848280 4.420285 4.636203 31 C 3.667638 3.108355 2.562042 3.123454 3.614979 32 H 3.129842 4.455190 5.212039 6.625423 7.624783 33 H 1.081178 2.857387 3.579637 4.861529 5.901342 34 H 4.378943 2.657120 1.921960 2.475972 3.068863 35 H 4.904648 2.737496 2.167646 1.093602 2.154212 36 H 8.124738 5.740412 5.871783 4.948577 5.669374 37 H 8.619787 6.560894 6.817964 6.309404 7.041043 38 H 10.091757 8.347314 8.553621 8.271858 8.857512 39 H 8.603927 7.281069 6.931192 7.069755 7.210123 40 H 6.826421 5.136026 4.615927 4.606996 4.786451 41 H 4.003433 3.821821 2.723784 3.860111 3.813775 42 H 5.520008 6.128684 5.434352 6.172795 6.059301 43 H 5.007396 5.073217 4.697538 5.095314 5.349515 44 H 2.723476 1.091316 2.188171 2.813058 4.223485 45 H 3.300830 1.091452 2.176488 2.731042 4.174186 46 H 6.060758 4.218443 2.781337 2.167863 1.092443 47 H 6.834318 4.708121 3.511274 2.170683 1.092973 48 H 5.862033 4.237241 2.826584 2.173383 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735483 6.607681 5.696574 0.000000 20 C 3.594579 2.534476 1.468873 4.227796 0.000000 21 C 4.719648 3.026241 2.501491 3.716134 1.402242 22 C 5.975446 4.403586 3.772379 2.451177 2.423296 23 C 6.322857 5.203691 4.267626 1.428957 2.798839 24 C 5.540656 4.941977 3.762320 2.451604 2.423591 25 C 4.157489 3.762159 2.485095 3.717191 1.401621 26 C 3.860761 6.240903 5.750923 10.286367 6.758530 27 C 4.869055 7.231767 6.548129 10.520073 7.364670 28 C 6.123419 8.524277 7.900750 11.855023 8.744372 29 C 6.573607 8.983664 8.547367 12.904736 9.541989 30 C 5.868580 8.213066 7.959343 12.724446 9.089805 31 C 4.527047 6.851263 6.606912 11.483768 7.761483 32 H 6.758523 7.930710 7.043805 8.882554 7.136738 33 H 5.722542 7.619993 7.213250 11.281417 8.075562 34 H 2.430954 4.179089 3.163858 7.097587 3.775258 35 H 2.118737 4.261009 4.330078 9.797717 5.699553 36 H 3.489917 1.080586 2.214891 6.603709 2.938925 37 H 4.826192 2.738199 2.728273 4.581820 2.162382 38 H 6.863472 5.067054 4.646697 2.673226 3.406843 39 H 6.182873 5.881439 4.632027 2.674419 3.407154 40 H 3.778450 4.032863 2.685237 4.591847 2.151397 41 H 4.886259 7.128789 6.269240 9.755603 6.899047 42 H 7.638086 10.050614 9.624049 13.922553 10.612541 43 H 6.513911 8.773881 8.661451 13.618666 9.866640 44 H 3.379852 5.136025 5.003914 9.876012 6.124093 45 H 2.551913 3.918857 3.530742 8.121788 4.475413 46 H 2.763977 4.793444 4.183913 8.566048 5.079271 47 H 2.689682 4.480790 4.392780 9.428162 5.578145 48 H 3.434281 5.703976 5.399761 10.234447 6.521951 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426822 1.400862 0.000000 25 C 2.414528 2.788911 2.410298 1.385655 0.000000 26 C 8.032265 9.073212 9.026372 7.917260 6.706571 27 C 8.697570 9.605115 9.358698 8.136133 7.051317 28 C 10.080363 10.988226 10.717692 9.473445 8.413009 29 C 10.841540 11.849056 11.704911 10.515429 9.373676 30 C 10.323895 11.431284 11.449938 10.355101 9.124452 31 C 8.970098 10.101240 10.181093 9.138477 7.876125 32 H 7.917256 8.365102 8.089081 7.319444 6.812102 33 H 9.096765 10.059833 10.113526 9.206178 8.149311 34 H 5.106759 6.000225 5.844642 4.726406 3.533574 35 H 6.800758 8.070081 8.397958 7.541051 6.166343 36 H 2.928511 4.248979 5.272023 5.286255 4.290068 37 H 1.085087 2.132820 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158354 3.409018 3.873518 39 H 3.873716 3.409325 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394009 2.142933 1.084233 41 H 8.249618 9.042516 8.664813 7.390210 6.406703 42 H 11.918952 12.915478 12.742529 11.532530 10.412687 43 H 11.054230 12.213826 12.315570 11.266703 10.003439 44 H 7.090897 8.248185 8.557981 7.779311 6.543218 45 H 5.419000 6.518645 6.814170 6.092875 4.902383 46 H 6.434514 7.421075 7.300062 6.144455 4.914865 47 H 6.773538 7.929192 8.084599 7.121598 5.810561 48 H 7.826554 8.928639 8.928156 7.816285 6.534881 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395956 2.380278 2.723385 2.395500 1.384939 32 H 5.626333 5.611837 6.434468 7.199683 7.211744 33 H 3.139071 3.651091 4.059711 4.058419 3.592994 34 H 3.193685 3.609096 4.993777 5.875526 5.632159 35 H 2.761127 4.038797 4.995883 5.052050 4.099012 36 H 7.294963 8.307922 9.595263 10.023950 9.208587 37 H 8.336559 9.142972 10.512611 11.160027 10.517965 38 H 10.052550 10.629947 12.015205 12.846598 12.382731 39 H 8.139581 8.173551 9.456765 10.591350 10.572964 40 H 5.885263 6.113538 7.452905 8.462762 8.305561 41 H 2.146774 1.082843 2.148179 3.404999 3.869050 42 H 3.910987 3.405548 2.147897 1.084142 2.164335 43 H 3.411440 3.870182 3.380227 2.164331 1.084429 44 H 2.738361 3.986807 4.924684 4.980566 4.046571 45 H 3.459714 4.486825 5.711447 6.134234 5.429869 46 H 3.321291 3.651943 4.734076 5.439955 5.222886 47 H 4.004644 4.723692 5.636625 5.958192 5.404399 48 H 2.663036 3.187344 3.924794 4.234168 3.847347 31 32 33 34 35 31 C 0.000000 32 H 6.474759 0.000000 33 H 3.096629 4.161173 0.000000 34 H 4.431780 5.006256 4.955032 0.000000 35 H 2.827931 7.117713 4.774117 3.479570 0.000000 36 H 7.848884 8.734544 8.544554 5.221374 5.204329 37 H 9.140967 8.379696 9.278520 5.636685 6.814514 38 H 11.036734 9.124299 10.903891 7.024792 8.939329 39 H 9.433573 7.367160 9.477023 5.013424 8.079075 40 H 7.116466 6.442378 7.555884 2.745125 5.623859 41 H 3.368759 5.269197 4.209868 3.169421 4.519594 42 H 3.389588 7.981409 4.825434 6.929590 6.059131 43 H 2.135596 8.002057 4.102807 6.553200 4.570976 44 H 2.802973 5.152987 2.684253 3.639718 2.561264 45 H 4.102917 4.594116 3.789918 2.552692 3.023432 46 H 4.246933 7.399146 6.235488 2.645299 3.062039 47 H 4.425971 8.583122 6.822657 3.878728 2.513588 48 H 3.064510 7.871977 5.722016 3.742025 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306218 0.000000 38 H 4.708667 2.457352 0.000000 39 H 6.300857 4.958543 4.304358 0.000000 40 H 4.762393 4.299319 4.957737 2.473260 0.000000 41 H 8.205808 8.805933 10.089095 7.325644 5.423816 42 H 11.086978 12.243207 13.918289 11.567048 9.481661 43 H 9.720085 11.164980 13.133976 11.536901 9.226408 44 H 6.026961 7.105367 9.057768 8.292694 6.097755 45 H 4.824267 5.524380 7.339464 6.662734 4.587109 46 H 5.804896 6.869969 8.446131 6.371999 4.036524 47 H 5.371482 6.958544 8.857927 7.541289 5.154924 48 H 6.700654 8.106383 9.918050 8.081865 5.697047 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953017 2.522812 0.000000 44 H 4.472759 5.980392 4.525138 0.000000 45 H 4.562845 7.193157 6.080590 1.772827 0.000000 46 H 3.490849 6.395494 6.058332 4.762411 4.401569 47 H 4.892007 6.872567 5.984575 4.908077 4.821358 48 H 3.550085 5.131420 4.545184 4.413758 4.734833 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774718 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305668 0.0724292 0.0656208 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9868129812 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 624. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3627 145. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 624. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2425 565. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 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 0.000000024 -0.000000050 0.000000180 2 9 0.000000169 0.000000705 0.000000377 3 9 0.000000050 0.000000895 0.000000195 4 8 0.000000074 0.000000145 -0.000000467 5 7 -0.000000101 -0.000000126 0.000000447 6 7 0.000000335 -0.000000135 0.000000886 7 7 0.000000114 -0.000000068 0.000000770 8 7 -0.000000036 -0.000000077 -0.000000391 9 7 -0.000000472 -0.000001474 -0.000000827 10 6 0.000000312 -0.000000432 0.000000303 11 6 0.000000493 0.000000312 0.000000797 12 6 0.000000546 0.000000010 0.000000169 13 6 0.000000283 0.000000507 0.000000270 14 6 0.000000083 0.000000025 -0.000000057 15 6 -0.000000205 0.000000541 -0.000000187 16 6 -0.000000312 0.000000086 -0.000000284 17 6 -0.000000109 -0.000000082 -0.000000533 18 6 -0.000000321 -0.000000549 0.000000345 19 6 -0.000000215 -0.000001402 -0.000000590 20 6 -0.000000209 -0.000000499 -0.000000478 21 6 -0.000000248 -0.000000790 -0.000000633 22 6 -0.000000241 -0.000001024 -0.000000558 23 6 -0.000000420 -0.000001031 -0.000000448 24 6 -0.000000457 -0.000000756 -0.000000803 25 6 -0.000000238 -0.000000588 -0.000000396 26 6 0.000000236 0.000000496 0.000000145 27 6 0.000000209 0.000000491 0.000000113 28 6 0.000000043 0.000000862 0.000000102 29 6 0.000000331 0.000000992 0.000000401 30 6 0.000000258 0.000000926 0.000000510 31 6 -0.000000023 0.000000875 0.000000078 32 1 0.000000248 -0.000000435 0.000000647 33 1 0.000000366 0.000000367 0.000000811 34 1 -0.000000140 -0.000000172 0.000000325 35 1 0.000000093 0.000000567 0.000000062 36 1 -0.000000085 -0.000000426 -0.000000314 37 1 -0.000000162 -0.000000798 -0.000000310 38 1 -0.000000270 -0.000001228 -0.000000492 39 1 -0.000000295 -0.000000875 -0.000000606 40 1 -0.000000218 -0.000000461 -0.000000481 41 1 -0.000000005 0.000000455 0.000000109 42 1 0.000000263 0.000001174 0.000000466 43 1 0.000000279 0.000001109 0.000000542 44 1 0.000000226 0.000000225 0.000000451 45 1 0.000000048 -0.000000004 0.000000409 46 1 -0.000000100 0.000000453 -0.000000381 47 1 -0.000000142 0.000000543 -0.000000420 48 1 -0.000000057 0.000000722 -0.000000253 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001474 RMS 0.000000498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000451 RMS 0.000000088 Search for a local minimum. Step number 91 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 91 DE= -2.32D-11 DEPred=-2.50D-11 R= 9.29D-01 Trust test= 9.29D-01 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 ITU= 0 0 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00208 0.00300 0.00324 0.00405 0.00707 Eigenvalues --- 0.00861 0.00957 0.01324 0.01442 0.01653 Eigenvalues --- 0.01805 0.01913 0.02037 0.02072 0.02078 Eigenvalues --- 0.02139 0.02150 0.02170 0.02184 0.02193 Eigenvalues --- 0.02202 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02261 0.02264 0.02279 0.02294 0.02401 Eigenvalues --- 0.02442 0.02500 0.03201 0.04548 0.04772 Eigenvalues --- 0.04898 0.05026 0.05431 0.05545 0.05597 Eigenvalues --- 0.05776 0.05915 0.06442 0.06708 0.07379 Eigenvalues --- 0.07424 0.08507 0.08656 0.09813 0.12691 Eigenvalues --- 0.14914 0.15368 0.15861 0.15887 0.15959 Eigenvalues --- 0.15985 0.16001 0.16002 0.16009 0.16016 Eigenvalues --- 0.16025 0.16069 0.16130 0.16910 0.18128 Eigenvalues --- 0.19069 0.19482 0.20737 0.21666 0.22100 Eigenvalues --- 0.22227 0.22872 0.23078 0.23481 0.23808 Eigenvalues --- 0.24231 0.24546 0.24799 0.24907 0.25009 Eigenvalues --- 0.25101 0.25358 0.25745 0.26236 0.26688 Eigenvalues --- 0.27472 0.28490 0.29532 0.29918 0.30691 Eigenvalues --- 0.32619 0.33489 0.34459 0.34504 0.34549 Eigenvalues --- 0.34683 0.34695 0.34780 0.34962 0.35347 Eigenvalues --- 0.35419 0.35452 0.35479 0.35495 0.35536 Eigenvalues --- 0.35670 0.35899 0.35989 0.36441 0.36966 Eigenvalues --- 0.39664 0.40983 0.41398 0.42097 0.42469 Eigenvalues --- 0.42955 0.43949 0.45504 0.45733 0.46764 Eigenvalues --- 0.46881 0.46965 0.47445 0.47681 0.47881 Eigenvalues --- 0.48086 0.48673 0.49247 0.51204 0.51808 Eigenvalues --- 0.52760 0.54041 0.54360 0.56633 0.59569 Eigenvalues --- 0.62512 0.68148 1.26561 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-1.11541681D-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= 2.07740123D-03 Quartic linear search produced a step of -0.25067. Iteration 1 RMS(Cart)= 0.00000626 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 0.00000 0.00000 0.00000 0.00000 3.27903 R2 3.23777 -0.00000 -0.00000 -0.00000 -0.00000 3.23777 R3 2.55707 0.00000 0.00000 -0.00000 -0.00000 2.55707 R4 2.53667 -0.00000 -0.00000 -0.00000 -0.00000 2.53667 R5 2.64916 0.00000 -0.00000 0.00000 0.00000 2.64916 R6 1.84578 0.00000 0.00000 0.00000 0.00000 1.84578 R7 2.54818 0.00000 0.00000 0.00000 0.00000 2.54818 R8 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R9 2.72919 -0.00000 -0.00000 -0.00000 -0.00000 2.72919 R10 2.49586 -0.00000 -0.00000 -0.00000 -0.00000 2.49586 R11 2.56472 -0.00000 -0.00000 -0.00000 -0.00000 2.56472 R12 2.49618 -0.00000 -0.00000 -0.00000 -0.00000 2.49618 R13 2.46433 0.00000 0.00000 -0.00000 -0.00000 2.46433 R14 2.60306 0.00000 0.00000 0.00000 0.00000 2.60306 R15 2.19649 -0.00000 -0.00000 -0.00000 -0.00000 2.19649 R16 2.04433 -0.00000 -0.00000 -0.00000 -0.00000 2.04433 R17 2.04313 -0.00000 0.00000 -0.00000 0.00000 2.04313 R18 2.93361 0.00000 -0.00000 -0.00000 -0.00000 2.93360 R19 2.06229 0.00000 0.00000 0.00000 0.00000 2.06229 R20 2.06255 0.00000 0.00000 0.00000 0.00000 2.06255 R21 2.95554 0.00000 0.00000 0.00000 0.00000 2.95554 R22 2.87914 0.00000 0.00000 0.00000 0.00000 2.87914 R23 2.89677 -0.00000 -0.00000 -0.00000 -0.00000 2.89676 R24 2.84058 0.00000 -0.00000 0.00000 0.00000 2.84058 R25 2.06661 0.00000 -0.00000 0.00000 0.00000 2.06661 R26 2.06442 0.00000 0.00000 0.00000 0.00000 2.06442 R27 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59095 -0.00000 -0.00000 -0.00000 -0.00000 2.59095 R30 2.04201 -0.00000 -0.00000 -0.00000 -0.00000 2.04201 R31 2.77577 -0.00000 -0.00000 -0.00000 -0.00000 2.77577 R32 2.70034 0.00000 0.00000 0.00000 0.00000 2.70034 R33 2.64985 -0.00000 -0.00000 -0.00000 -0.00000 2.64985 R34 2.64868 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000032 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-8.286859D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963931 7.975237 6.692540 2 9 0 -2.001263 10.812198 2.800645 3 9 0 2.380782 9.369803 -0.041615 4 8 0 1.081692 8.427957 4.472776 5 7 0 1.113066 11.199947 5.092891 6 7 0 2.115467 10.928004 5.952847 7 7 0 2.702514 12.609270 4.559578 8 7 0 -0.488442 7.381192 6.490049 9 7 0 3.763526 4.213873 11.973989 10 6 0 3.041955 11.797862 5.593195 11 6 0 1.480450 12.199196 4.271074 12 6 0 -0.110829 10.433502 5.113685 13 6 0 -0.055749 9.193712 4.181043 14 6 0 -1.351874 8.340598 4.376923 15 6 0 -1.362359 7.116080 3.454841 16 6 0 -1.474215 7.892845 5.806632 17 6 0 -2.183561 7.277740 8.049045 18 6 0 -0.863940 7.033000 7.768805 19 6 0 2.979745 4.694539 11.262890 20 6 0 0.123598 6.439558 8.679948 21 6 0 -0.114784 6.363627 10.059691 22 6 0 0.815684 5.790140 10.909665 23 6 0 2.015256 5.284749 10.389201 24 6 0 2.268892 5.362465 9.013685 25 6 0 1.328777 5.935294 8.172205 26 6 0 0.065411 9.648016 2.731831 27 6 0 1.181921 9.294125 1.974001 28 6 0 1.294460 9.726216 0.661783 29 6 0 0.328212 10.510797 0.052511 30 6 0 -0.790366 10.871019 0.796335 31 6 0 -0.900859 10.438657 2.107407 32 1 0 3.995472 11.851791 6.101344 33 1 0 0.834227 12.593205 3.498999 34 1 0 0.907114 7.988423 5.327387 35 1 0 -2.211780 8.973388 4.140058 36 1 0 -2.733603 7.070146 8.955701 37 1 0 -1.028498 6.771409 10.479517 38 1 0 0.624262 5.738231 11.976015 39 1 0 3.197582 4.971675 8.611804 40 1 0 1.519929 5.989544 7.106335 41 1 0 1.956947 8.682325 2.418507 42 1 0 0.450729 10.829921 -0.976329 43 1 0 -1.578968 11.482782 0.372258 44 1 0 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6.330192 9.522013 4.977406 5.915260 18 C 2.540889 6.344955 8.774481 4.073720 5.332215 19 C 8.184031 11.569174 12.247803 7.977886 9.158259 20 C 3.980068 7.628973 9.473483 4.750997 6.042129 21 C 4.696023 8.720226 10.830574 6.075083 7.040363 22 C 6.069949 9.945475 11.627298 6.961493 7.949170 23 C 6.759906 10.211332 11.208175 6.764273 7.990896 24 C 6.292593 9.302456 9.903016 5.605938 7.126343 25 C 4.977762 7.982920 8.964898 4.467683 6.102891 26 C 5.259498 2.373014 3.623582 2.356324 3.013417 27 C 6.418113 3.622230 2.346423 2.646539 3.655733 28 C 7.587479 4.076257 1.342347 4.031676 4.673276 29 C 7.833087 3.615181 2.350270 4.944157 5.147461 30 C 6.919188 2.342432 3.607214 4.794723 4.710801 31 C 5.598941 1.353145 4.065700 3.683530 3.680839 32 H 7.988146 6.923597 6.819343 4.781735 3.122521 33 H 6.778667 3.420481 5.031710 4.284713 2.135278 34 H 4.104729 4.776692 5.736383 0.976743 3.226653 35 H 2.842042 2.284637 6.223757 3.354870 4.113399 36 H 2.448292 7.240441 10.601747 6.041253 6.839109 37 H 4.419988 8.731513 11.360856 6.578601 7.294792 38 H 6.767158 10.808604 12.676636 7.983887 8.800378 39 H 7.118230 9.742139 9.741270 5.792619 7.451129 40 H 4.921300 7.361776 7.953641 3.615735 5.600696 41 H 6.556094 4.511077 2.589298 2.247397 3.768671 42 H 8.866830 4.503122 2.594367 5.988346 6.116457 43 H 7.359820 2.554423 4.507282 5.764140 5.441637 44 H 4.149906 2.310158 6.143986 3.358791 2.072647 45 H 3.491400 3.838469 6.765824 2.722266 2.042160 46 H 4.205780 4.649470 5.472874 2.618300 5.172280 47 H 3.463367 4.388213 6.570838 3.938016 5.954073 48 H 4.608652 3.470418 4.877692 3.354517 5.254031 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432697 6.421971 0.000000 9 N 9.167868 11.250863 7.627893 0.000000 10 C 1.320751 1.357191 5.724948 9.937408 0.000000 11 C 2.201712 1.320922 5.658052 11.327520 2.085035 12 C 2.430045 3.599430 3.369505 10.037838 3.468639 13 C 3.295640 4.406511 2.967147 10.005782 4.286205 14 C 4.604418 5.890075 2.476141 10.045526 5.721690 15 C 5.732894 6.922338 3.169622 10.357287 6.774188 16 C 4.703126 6.422218 1.304069 8.888479 5.974154 17 C 6.016653 8.029652 2.305341 7.756308 7.332716 18 C 5.229305 7.356189 1.377481 6.858899 6.534004 19 C 8.234053 10.375655 6.482781 1.162331 9.088813 20 C 5.617007 7.854527 2.461083 5.390126 6.837856 21 C 6.532513 8.786152 3.730604 4.829831 7.710091 22 C 7.256524 9.507064 4.874957 3.508159 8.325495 23 C 7.178970 9.386450 5.085958 2.591288 8.153308 24 C 6.353542 8.517235 4.248163 3.509501 7.328828 25 C 5.520107 7.712339 2.867500 4.831652 6.629930 26 C 4.026915 4.366234 4.423737 11.341229 4.655004 27 C 4.401396 4.470749 5.181131 11.509709 4.777761 28 C 5.487595 5.048506 6.530433 12.823736 5.627103 29 C 6.179183 5.509496 7.204390 13.913097 6.302390 30 C 5.919183 5.420675 6.684940 13.783885 6.209315 31 C 4.911730 4.869189 5.359638 12.563991 5.435434 32 H 2.099964 2.150013 6.343724 9.637404 1.081812 33 H 3.230455 2.148390 6.153122 12.272711 3.145201 34 H 3.239206 5.016495 1.915225 8.159880 4.374932 35 H 5.082499 6.127472 3.320758 10.942017 6.139299 36 H 6.885759 8.919594 3.349169 7.712396 8.186258 37 H 6.903082 9.112999 4.071775 5.633643 8.106168 38 H 8.089251 10.321523 5.833803 3.489793 9.127144 39 H 6.612026 8.660167 4.888189 3.492685 7.465458 40 H 5.106231 7.190636 2.519930 5.646308 6.192150 41 H 4.190436 4.534418 4.924462 10.702244 4.578478 42 H 7.127022 6.235614 8.277836 14.915008 7.128115 43 H 6.715623 6.093743 7.445780 14.696239 6.979283 44 H 3.257737 3.958143 4.082533 10.968943 4.115928 45 H 2.515372 4.185040 2.759197 9.212359 3.745350 46 H 5.631221 6.950415 2.986336 9.629691 6.655986 47 H 6.631677 7.912921 3.468300 10.537655 7.735495 48 H 6.078917 6.931769 4.176434 11.319070 6.977643 11 12 13 14 15 11 C 0.000000 12 C 2.521872 0.000000 13 C 3.376529 1.552397 0.000000 14 C 4.787698 2.542295 1.564006 0.000000 15 C 5.880975 3.914509 2.559522 1.532902 0.000000 16 C 5.443588 2.965458 2.519294 1.503169 2.479273 17 C 7.205468 4.782404 4.812481 3.912269 4.669820 18 C 6.664823 4.379526 4.265429 3.667799 4.343456 19 C 10.365967 8.961031 8.922407 8.914775 9.256531 20 C 7.379204 5.359550 5.278037 4.930213 5.474258 21 C 8.372976 6.405223 6.524674 6.142691 6.763629 22 C 9.251422 7.484158 7.590656 7.340290 7.878858 23 C 9.248085 7.672090 7.623010 7.538121 7.927636 24 C 8.357924 6.825576 6.590663 6.593844 6.867452 25 C 7.380941 5.626800 5.335126 5.232164 5.557876 26 C 3.298504 2.514216 1.523577 2.534634 2.995324 27 C 3.715522 3.581481 2.532380 3.619858 3.661984 28 C 4.379178 4.721707 3.806811 4.767105 4.655391 29 C 4.687709 5.080769 4.350507 5.121815 5.094897 30 C 4.358265 4.392346 3.848281 4.420287 4.636204 31 C 3.667641 3.108357 2.562043 3.123455 3.614979 32 H 3.129842 4.455190 5.212037 6.625422 7.624781 33 H 1.081178 2.857386 3.579636 4.861528 5.901342 34 H 4.378941 2.657120 1.921960 2.475972 3.068862 35 H 4.904647 2.737495 2.167646 1.093602 2.154212 36 H 8.124723 5.740400 5.871779 4.948578 5.669381 37 H 8.619772 6.560884 6.817959 6.309404 7.041046 38 H 10.091741 8.347305 8.553616 8.271857 8.857513 39 H 8.603926 7.281070 6.931191 7.069753 7.210118 40 H 6.826422 5.136028 4.615927 4.606994 4.786447 41 H 4.003427 3.821819 2.723783 3.860112 3.813778 42 H 5.520007 6.128684 5.434352 6.172797 6.059304 43 H 5.007399 5.073219 4.697539 5.095315 5.349516 44 H 2.723476 1.091316 2.188170 2.813058 4.223484 45 H 3.300830 1.091452 2.176489 2.731040 4.174185 46 H 6.060755 4.218442 2.781336 2.167862 1.092443 47 H 6.834317 4.708121 3.511275 2.170684 1.092973 48 H 5.862032 4.237241 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735482 6.607682 5.696574 0.000000 20 C 3.594579 2.534476 1.468873 4.227796 0.000000 21 C 4.719648 3.026242 2.501491 3.716134 1.402242 22 C 5.975446 4.403586 3.772379 2.451178 2.423296 23 C 6.322857 5.203692 4.267626 1.428957 2.798839 24 C 5.540656 4.941978 3.762320 2.451604 2.423591 25 C 4.157488 3.762160 2.485095 3.717191 1.401621 26 C 3.860761 6.240901 5.750923 10.286363 6.758527 27 C 4.869056 7.231766 6.548129 10.520068 7.364668 28 C 6.123420 8.524277 7.900750 11.855017 8.744370 29 C 6.573608 8.983663 8.547367 12.904731 9.541987 30 C 5.868581 8.213065 7.959342 12.724442 9.089804 31 C 4.527048 6.851261 6.606912 11.483765 7.761482 32 H 6.758520 7.930695 7.043795 8.882540 7.136727 33 H 5.722540 7.619982 7.213244 11.281408 8.075555 34 H 2.430954 4.179086 3.163856 7.097582 3.775254 35 H 2.118736 4.261009 4.330079 9.797715 5.699552 36 H 3.489918 1.080586 2.214891 6.603710 2.938925 37 H 4.826193 2.738199 2.728272 4.581820 2.162382 38 H 6.863472 5.067055 4.646696 2.673227 3.406843 39 H 6.182873 5.881439 4.632027 2.674419 3.407154 40 H 3.778449 4.032863 2.685237 4.591847 2.151397 41 H 4.886260 7.128788 6.269239 9.755597 6.899044 42 H 7.638088 10.050614 9.624049 13.922548 10.612539 43 H 6.513911 8.773879 8.661450 13.618663 9.866638 44 H 3.379851 5.136017 5.003910 9.876009 6.124089 45 H 2.551910 3.918844 3.530735 8.121785 4.475408 46 H 2.763978 4.793450 4.183916 8.566045 5.079271 47 H 2.689683 4.480800 4.392784 9.428161 5.578147 48 H 3.434282 5.703981 5.399763 10.234444 6.521950 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426821 1.400862 0.000000 25 C 2.414527 2.788911 2.410298 1.385655 0.000000 26 C 8.032261 9.073208 9.026368 7.917258 6.706569 27 C 8.697566 9.605110 9.358693 8.136130 7.051315 28 C 10.080359 10.988221 10.717688 9.473442 8.413008 29 C 10.841536 11.849051 11.704907 10.515426 9.373674 30 C 10.323892 11.431280 11.449935 10.355099 9.124450 31 C 8.970095 10.101236 10.181091 9.138475 7.876124 32 H 7.917238 8.365083 8.089067 7.319438 6.812097 33 H 9.096754 10.059821 10.113518 9.206173 8.149307 34 H 5.106754 6.000220 5.844638 4.726403 3.533571 35 H 6.800758 8.070080 8.397957 7.541049 6.166341 36 H 2.928511 4.248980 5.272024 5.286255 4.290068 37 H 1.085087 2.132820 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158354 3.409018 3.873519 39 H 3.873716 3.409324 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394009 2.142932 1.084233 41 H 8.249613 9.042510 8.664807 7.390207 6.406701 42 H 11.918948 12.915473 12.742525 11.532527 10.412685 43 H 11.054227 12.213823 12.315567 11.266701 10.003438 44 H 7.090891 8.248179 8.557978 7.779310 6.543217 45 H 5.418992 6.518638 6.814167 6.092875 4.902382 46 H 6.434515 7.421074 7.300060 6.144451 4.914861 47 H 6.773542 7.929195 8.084599 7.121595 5.810558 48 H 7.826554 8.928639 8.928154 7.816281 6.534878 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395957 2.380279 2.723385 2.395500 1.384939 32 H 5.626333 5.611835 6.434466 7.199683 7.211746 33 H 3.139070 3.651088 4.059708 4.058418 3.592996 34 H 3.193686 3.609096 4.993778 5.875526 5.632160 35 H 2.761127 4.038797 4.995884 5.052051 4.099012 36 H 7.294961 8.307921 9.595262 10.023950 9.208585 37 H 8.336555 9.142968 10.512607 11.160024 10.517962 38 H 10.052546 10.629941 12.015199 12.846593 12.382726 39 H 8.139579 8.173548 9.456763 10.591348 10.572963 40 H 5.885264 6.113539 7.452905 8.462762 8.305562 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411440 3.870182 3.380227 2.164331 1.084430 44 H 2.738361 3.986806 4.924682 4.980565 4.046571 45 H 3.459715 4.486826 5.711447 6.134234 5.429870 46 H 3.321291 3.651945 4.734078 5.439957 5.222886 47 H 4.004645 4.723695 5.636628 5.958195 5.404401 48 H 2.663037 3.187347 3.924798 4.234171 3.847348 31 32 33 34 35 31 C 0.000000 32 H 6.474761 0.000000 33 H 3.096632 4.161173 0.000000 34 H 4.431781 5.006254 4.955031 0.000000 35 H 2.827931 7.117711 4.774116 3.479569 0.000000 36 H 7.848881 8.734525 8.544541 5.221371 5.204329 37 H 9.140964 8.379675 9.278506 5.636680 6.814515 38 H 11.036730 9.124277 10.903877 7.024786 8.939328 39 H 9.433573 7.367160 9.477022 5.013423 8.079073 40 H 7.116467 6.442380 7.555885 2.745126 5.623857 41 H 3.368759 5.269192 4.209862 3.169421 4.519594 42 H 3.389588 7.981408 4.825433 6.929591 6.059132 43 H 2.135596 8.002060 4.102811 6.553201 4.570976 44 H 2.802973 5.152987 2.684252 3.639718 2.561263 45 H 4.102919 4.594117 3.789918 2.552694 3.023429 46 H 4.246932 7.399142 6.235486 2.645298 3.062039 47 H 4.425971 8.583120 6.822657 3.878728 2.513589 48 H 3.064509 7.871975 5.722016 3.742024 2.475424 36 37 38 39 40 36 H 0.000000 37 H 2.306218 0.000000 38 H 4.708668 2.457352 0.000000 39 H 6.300857 4.958543 4.304358 0.000000 40 H 4.762393 4.299320 4.957737 2.473260 0.000000 41 H 8.205807 8.805927 10.089087 7.325642 5.423816 42 H 11.086978 12.243204 13.918284 11.567046 9.481661 43 H 9.720083 11.164978 13.133973 11.536900 9.226408 44 H 6.026951 7.105359 9.057761 8.292695 6.097757 45 H 4.824252 5.524369 7.339456 6.662737 4.587113 46 H 5.804904 6.869972 8.446131 6.371993 4.036518 47 H 5.371494 6.958550 8.857931 7.541283 5.154918 48 H 6.700661 8.106385 9.918050 8.081860 5.697042 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953018 2.522812 0.000000 44 H 4.472757 5.980390 4.525139 0.000000 45 H 4.562845 7.193157 6.080590 1.772827 0.000000 46 H 3.490851 6.395496 6.058332 4.762410 4.401568 47 H 4.892010 6.872570 5.984576 4.908077 4.821357 48 H 3.550088 5.131423 4.545185 4.413757 4.734832 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305667 0.0724292 0.0656209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9871793692 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= 0.000002 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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 119. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2675 1716. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 573. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 1331 708. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 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 -0.000000037 0.000000070 -0.000000067 2 9 0.000000212 0.000000707 0.000000416 3 9 0.000000106 0.000000845 0.000000180 4 8 -0.000000026 0.000000105 -0.000000052 5 7 0.000000171 -0.000000046 0.000000484 6 7 0.000000255 -0.000000305 0.000000481 7 7 0.000000327 -0.000000079 0.000000808 8 7 -0.000000026 -0.000000078 -0.000000230 9 7 -0.000000385 -0.000001526 -0.000000741 10 6 0.000000300 -0.000000211 0.000000542 11 6 0.000000360 0.000000233 0.000000738 12 6 0.000000193 0.000000097 0.000000352 13 6 0.000000122 0.000000259 0.000000203 14 6 -0.000000024 0.000000335 -0.000000068 15 6 -0.000000089 0.000000530 -0.000000252 16 6 -0.000000110 0.000000108 -0.000000181 17 6 -0.000000156 -0.000000289 -0.000000339 18 6 -0.000000224 -0.000000336 -0.000000175 19 6 -0.000000516 -0.000001224 -0.000000839 20 6 -0.000000204 -0.000000584 -0.000000401 21 6 -0.000000189 -0.000000767 -0.000000378 22 6 -0.000000188 -0.000001113 -0.000000525 23 6 -0.000000293 -0.000001079 -0.000000518 24 6 -0.000000296 -0.000000824 -0.000000508 25 6 -0.000000226 -0.000000674 -0.000000476 26 6 0.000000120 0.000000545 0.000000216 27 6 0.000000122 0.000000580 0.000000134 28 6 0.000000128 0.000000825 0.000000210 29 6 0.000000215 0.000001002 0.000000388 30 6 0.000000254 0.000000965 0.000000423 31 6 0.000000170 0.000000725 0.000000308 32 1 0.000000266 -0.000000444 0.000000650 33 1 0.000000354 0.000000318 0.000000772 34 1 -0.000000060 -0.000000019 -0.000000076 35 1 0.000000043 0.000000455 0.000000034 36 1 -0.000000138 -0.000000417 -0.000000315 37 1 -0.000000188 -0.000000811 -0.000000339 38 1 -0.000000296 -0.000001234 -0.000000540 39 1 -0.000000343 -0.000000823 -0.000000636 40 1 -0.000000231 -0.000000399 -0.000000471 41 1 0.000000033 0.000000424 0.000000051 42 1 0.000000248 0.000001186 0.000000434 43 1 0.000000292 0.000001111 0.000000541 44 1 0.000000212 0.000000192 0.000000438 45 1 0.000000116 -0.000000014 0.000000311 46 1 -0.000000141 0.000000408 -0.000000391 47 1 -0.000000155 0.000000558 -0.000000384 48 1 -0.000000074 0.000000715 -0.000000216 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001526 RMS 0.000000479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000167 RMS 0.000000024 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= 3.87D-11 DEPred=-8.29D-12 R=-4.66D+00 Trust test=-4.66D+00 RLast= 2.39D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 0 0 0 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00201 0.00302 0.00318 0.00400 0.00690 Eigenvalues --- 0.00859 0.00950 0.01323 0.01451 0.01655 Eigenvalues --- 0.01805 0.01914 0.02037 0.02072 0.02078 Eigenvalues --- 0.02139 0.02149 0.02170 0.02184 0.02193 Eigenvalues --- 0.02202 0.02211 0.02219 0.02236 0.02241 Eigenvalues --- 0.02260 0.02263 0.02280 0.02294 0.02395 Eigenvalues --- 0.02443 0.02500 0.03201 0.04548 0.04775 Eigenvalues --- 0.04880 0.05036 0.05433 0.05542 0.05597 Eigenvalues --- 0.05820 0.05908 0.06439 0.06711 0.07385 Eigenvalues --- 0.07428 0.08512 0.08677 0.09821 0.12699 Eigenvalues --- 0.14942 0.15366 0.15839 0.15889 0.15957 Eigenvalues --- 0.15986 0.16001 0.16002 0.16009 0.16016 Eigenvalues --- 0.16026 0.16067 0.16132 0.16917 0.18095 Eigenvalues --- 0.19123 0.19491 0.20793 0.21622 0.22092 Eigenvalues --- 0.22209 0.22871 0.23081 0.23482 0.23807 Eigenvalues --- 0.24239 0.24543 0.24805 0.24905 0.25010 Eigenvalues --- 0.25103 0.25357 0.25748 0.26235 0.26697 Eigenvalues --- 0.27485 0.28501 0.29537 0.29939 0.30694 Eigenvalues --- 0.32634 0.33517 0.34461 0.34503 0.34549 Eigenvalues --- 0.34682 0.34695 0.34790 0.34976 0.35347 Eigenvalues --- 0.35418 0.35452 0.35479 0.35496 0.35537 Eigenvalues --- 0.35671 0.35900 0.35989 0.36440 0.36962 Eigenvalues --- 0.39665 0.40932 0.41422 0.42086 0.42477 Eigenvalues --- 0.42961 0.43962 0.45506 0.45816 0.46784 Eigenvalues --- 0.46882 0.46963 0.47489 0.47691 0.47870 Eigenvalues --- 0.48086 0.48685 0.49310 0.51272 0.51815 Eigenvalues --- 0.52761 0.54040 0.54357 0.56640 0.59577 Eigenvalues --- 0.62521 0.68159 1.26522 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-1.12900635D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00633392D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001617 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 0.00000 0.00000 0.00000 0.00000 3.27903 R2 3.23777 -0.00000 0.00000 -0.00000 -0.00000 3.23777 R3 2.55707 0.00000 0.00000 0.00000 0.00000 2.55707 R4 2.53667 -0.00000 0.00000 -0.00000 -0.00000 2.53667 R5 2.64916 -0.00000 0.00000 -0.00000 -0.00000 2.64916 R6 1.84578 0.00000 0.00000 0.00000 0.00000 1.84578 R7 2.54818 0.00000 0.00000 0.00000 0.00000 2.54818 R8 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R9 2.72919 -0.00000 0.00000 -0.00000 -0.00000 2.72919 R10 2.49586 0.00000 0.00000 0.00000 0.00000 2.49586 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49618 -0.00000 0.00000 -0.00000 -0.00000 2.49618 R13 2.46433 0.00000 0.00000 0.00000 0.00000 2.46433 R14 2.60306 0.00000 0.00000 0.00000 0.00000 2.60306 R15 2.19649 0.00000 0.00000 0.00000 0.00000 2.19649 R16 2.04433 -0.00000 0.00000 -0.00000 -0.00000 2.04433 R17 2.04313 -0.00000 0.00000 0.00000 0.00000 2.04313 R18 2.93360 -0.00000 0.00000 -0.00000 -0.00000 2.93360 R19 2.06229 -0.00000 0.00000 0.00000 0.00000 2.06229 R20 2.06255 0.00000 0.00000 0.00000 0.00000 2.06255 R21 2.95554 0.00000 0.00000 0.00000 0.00000 2.95554 R22 2.87914 0.00000 0.00000 0.00000 0.00000 2.87914 R23 2.89676 -0.00000 0.00000 -0.00000 -0.00000 2.89676 R24 2.84058 -0.00000 0.00000 -0.00000 -0.00000 2.84058 R25 2.06661 0.00000 0.00000 -0.00000 -0.00000 2.06661 R26 2.06442 0.00000 0.00000 0.00000 0.00000 2.06442 R27 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06500 -0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59095 -0.00000 0.00000 -0.00000 -0.00000 2.59094 R30 2.04201 -0.00000 0.00000 0.00000 0.00000 2.04201 R31 2.77577 0.00000 0.00000 -0.00000 -0.00000 2.77577 R32 2.70034 -0.00000 0.00000 -0.00000 -0.00000 2.70034 R33 2.64985 0.00000 0.00000 -0.00000 -0.00000 2.64985 R34 2.64868 0.00000 0.00000 0.00000 0.00000 2.64868 R35 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-0.00000 0.01441 D103 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D104 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D105 -0.01260 0.00000 0.00000 0.00000 0.00000 -0.01260 D106 3.12606 0.00000 0.00000 0.00000 0.00000 3.12607 D107 -3.13848 0.00000 0.00000 0.00000 0.00000 -3.13848 D108 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D109 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D110 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D111 0.00054 0.00000 0.00000 -0.00000 -0.00000 0.00054 D112 -3.14090 -0.00000 0.00000 -0.00000 -0.00000 -3.14090 D113 -3.14117 -0.00000 0.00000 -0.00000 -0.00000 -3.14117 D114 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D115 0.00026 -0.00000 0.00000 -0.00000 -0.00000 0.00026 D116 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D117 0.00007 -0.00000 0.00000 -0.00000 -0.00000 0.00007 D118 -3.14079 -0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D120 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D121 3.13842 -0.00000 0.00000 -0.00000 -0.00000 3.13842 D122 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D123 -0.00389 -0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14058 0.00000 0.00000 0.00000 0.00000 3.14058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000085 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-6.854792D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963932 7.975230 6.692537 2 9 0 -2.001260 10.812198 2.800648 3 9 0 2.380787 9.369808 -0.041612 4 8 0 1.081694 8.427954 4.472777 5 7 0 1.113064 11.199950 5.092890 6 7 0 2.115479 10.928002 5.952827 7 7 0 2.702495 12.609291 4.559574 8 7 0 -0.488442 7.381190 6.490049 9 7 0 3.763521 4.213870 11.973993 10 6 0 3.041956 11.797871 5.593175 11 6 0 1.480430 12.199214 4.271082 12 6 0 -0.110826 10.433499 5.113689 13 6 0 -0.055746 9.193710 4.181045 14 6 0 -1.351871 8.340595 4.376922 15 6 0 -1.362352 7.116078 3.454840 16 6 0 -1.474215 7.892841 5.806630 17 6 0 -2.183563 7.277733 8.049042 18 6 0 -0.863941 7.032996 7.768804 19 6 0 2.979740 4.694536 11.262893 20 6 0 0.123597 6.439555 8.679948 21 6 0 -0.114776 6.363648 10.059694 22 6 0 0.815691 5.790161 10.909669 23 6 0 2.015253 5.284746 10.389203 24 6 0 2.268878 5.362438 9.013684 25 6 0 1.328765 5.935268 8.172202 26 6 0 0.065414 9.648017 2.731833 27 6 0 1.181925 9.294127 1.974003 28 6 0 1.294464 9.726220 0.661787 29 6 0 0.328217 10.510801 0.052515 30 6 0 -0.790362 10.871022 0.796339 31 6 0 -0.900856 10.438658 2.107410 32 1 0 3.995480 11.851798 6.101310 33 1 0 0.834193 12.593230 3.499022 34 1 0 0.907116 7.988420 5.327388 35 1 0 -2.211777 8.973385 4.140055 36 1 0 -2.733606 7.070134 8.955696 37 1 0 -1.028481 6.771450 10.479520 38 1 0 0.624277 5.738271 11.976021 39 1 0 3.197560 4.971630 8.611802 40 1 0 1.519909 5.989500 7.106330 41 1 0 1.956951 8.682327 2.418510 42 1 0 0.450733 10.829927 -0.976325 43 1 0 -1.578964 11.482785 0.372263 44 1 0 -0.940220 11.085497 4.834446 45 1 0 -0.254942 10.108839 6.145724 46 1 0 -0.479323 6.499206 3.636941 47 1 0 -2.254902 6.511470 3.634826 48 1 0 -1.362593 7.423916 2.406345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911407 0.000000 3 F 8.709743 5.418604 0.000000 4 O 4.636742 4.240901 4.791079 0.000000 5 N 5.438711 3.886353 5.596396 2.840684 0.000000 6 N 5.921692 5.186249 6.199327 3.083747 1.348438 7 N 7.624463 5.333730 5.636369 4.485321 2.190196 8 N 2.553808 5.260429 7.406056 2.762323 4.370332 9 N 9.343459 12.685460 13.148019 9.012155 10.157747 10 C 7.203601 5.848401 6.171179 4.056384 2.080486 11 C 6.592255 4.025935 5.235982 3.797640 1.344936 12 C 4.083632 3.011198 5.823805 2.419728 1.444226 13 C 4.031107 2.882711 4.878374 1.401878 2.494510 14 C 2.845048 3.002527 5.874986 2.437019 3.842451 15 C 3.712934 3.807555 5.596031 2.954755 5.048654 16 C 1.735187 4.223310 7.158520 2.932266 4.259156 17 C 1.713355 6.330191 9.522013 4.977407 5.915266 18 C 2.540889 6.344953 8.774482 4.073720 5.332220 19 C 8.184030 11.569172 12.247806 7.977886 9.158267 20 C 3.980067 7.628971 9.473484 4.750997 6.042135 21 C 4.696023 8.720216 10.830568 6.075075 7.040352 22 C 6.069949 9.945466 11.627294 6.961487 7.949162 23 C 6.759906 10.211330 11.208177 6.764273 7.990903 24 C 6.292591 9.302461 9.903025 5.605946 7.126365 25 C 4.977761 7.982926 8.964907 4.467693 6.102916 26 C 5.259498 2.373014 3.623582 2.356324 3.013413 27 C 6.418113 3.622230 2.346423 2.646540 3.655729 28 C 7.587480 4.076257 1.342347 4.031676 4.673271 29 C 7.833087 3.615181 2.350270 4.944158 5.147454 30 C 6.919188 2.342432 3.607214 4.794723 4.710793 31 C 5.598941 1.353145 4.065700 3.683530 3.680832 32 H 7.988162 6.923585 6.819311 4.781733 3.122521 33 H 6.778658 3.420467 5.031748 4.284737 2.135278 34 H 4.104731 4.776692 5.736384 0.976744 3.226659 35 H 2.842043 2.284636 6.223755 3.354869 4.113399 36 H 2.448293 7.240441 10.601748 6.041254 6.839117 37 H 4.419989 8.731496 11.360845 6.578587 7.294767 38 H 6.767158 10.808591 12.676628 7.983877 8.800361 39 H 7.118228 9.742149 9.741286 5.792633 7.451164 40 H 4.921298 7.361790 7.953657 3.615756 5.600738 41 H 6.556095 4.511077 2.589298 2.247397 3.768671 42 H 8.866829 4.503122 2.594367 5.988346 6.116450 43 H 7.359819 2.554423 4.507282 5.764140 5.441629 44 H 4.149900 2.310159 6.143990 3.358791 2.072647 45 H 3.491406 3.838473 6.765822 2.722264 2.042161 46 H 4.205781 4.649471 5.472873 2.618295 5.172280 47 H 3.463367 4.388217 6.570837 3.938013 5.954073 48 H 4.608652 3.470422 4.877692 3.354515 5.254030 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432706 6.421982 0.000000 9 N 9.167881 11.250888 7.627893 0.000000 10 C 1.320751 1.357191 5.724959 9.937432 0.000000 11 C 2.201712 1.320922 5.658058 11.327536 2.085035 12 C 2.430045 3.599429 3.369503 10.037834 3.468639 13 C 3.295633 4.406515 2.967146 10.005781 4.286202 14 C 4.604418 5.890078 2.476140 10.045525 5.721691 15 C 5.732889 6.922341 3.169621 10.357285 6.774186 16 C 4.703134 6.422223 1.304069 8.888479 5.974163 17 C 6.016671 8.029661 2.305341 7.756307 7.332733 18 C 5.229319 7.356200 1.377481 6.858899 6.534020 19 C 8.234066 10.375679 6.482781 1.162331 9.088836 20 C 5.617022 7.854543 2.461083 5.390125 6.837875 21 C 6.532512 8.786148 3.730601 4.829831 7.710092 22 C 7.256524 9.507065 4.874955 3.508159 8.325500 23 C 7.178984 9.386471 5.085958 2.591288 8.153331 24 C 6.353572 8.517276 4.248165 3.509500 7.328869 25 C 5.520139 7.712380 2.867503 4.831652 6.629972 26 C 4.026901 4.366231 4.423736 11.341228 4.654992 27 C 4.401376 4.470751 5.181131 11.509711 4.777745 28 C 5.487573 5.048504 6.530433 12.823738 5.627082 29 C 6.179162 5.509486 7.204390 13.913097 6.302368 30 C 5.919166 5.420661 6.684939 13.783884 6.209295 31 C 4.911717 4.869178 5.359637 12.563990 5.435419 32 H 2.099964 2.150013 6.343737 9.637435 1.081812 33 H 3.230455 2.148390 6.153126 12.272724 3.145201 34 H 3.239206 5.016510 1.915226 8.159879 4.374940 35 H 5.082500 6.127469 3.320758 10.942017 6.139299 36 H 6.885781 8.919604 3.349169 7.712394 8.186279 37 H 6.903069 9.112976 4.071770 5.633644 8.106154 38 H 8.089243 10.321512 5.833800 3.489793 9.127138 39 H 6.612066 8.660226 4.888193 3.492684 7.465513 40 H 5.106278 7.190696 2.519936 5.646308 6.192208 41 H 4.190416 4.534427 4.924463 10.702246 4.578465 42 H 7.127001 6.235602 8.277836 14.915009 7.128091 43 H 6.715608 6.093724 7.445779 14.696238 6.979263 44 H 3.257740 3.958140 4.082525 10.968936 4.115929 45 H 2.515378 4.185040 2.759194 9.212352 3.745354 46 H 5.631213 6.950421 2.986336 9.629689 6.655983 47 H 6.631675 7.912924 3.468298 10.537651 7.735494 48 H 6.078909 6.931771 4.176434 11.319069 6.977637 11 12 13 14 15 11 C 0.000000 12 C 2.521871 0.000000 13 C 3.376536 1.552397 0.000000 14 C 4.787700 2.542295 1.564006 0.000000 15 C 5.880981 3.914509 2.559521 1.532902 0.000000 16 C 5.443591 2.965457 2.519294 1.503169 2.479273 17 C 7.205470 4.782404 4.812481 3.912269 4.669819 18 C 6.664829 4.379524 4.265428 3.667799 4.343455 19 C 10.365981 8.961028 8.922406 8.914774 9.256529 20 C 7.379212 5.359547 5.278036 4.930212 5.474257 21 C 8.372965 6.405206 6.524665 6.142688 6.763630 22 C 9.251416 7.484144 7.590648 7.340288 7.878858 23 C 9.248098 7.672087 7.623009 7.538120 7.927634 24 C 8.357956 6.825585 6.590670 6.593846 6.867447 25 C 7.380973 5.626812 5.335134 5.232166 5.557871 26 C 3.298509 2.514215 1.523577 2.534634 2.995325 27 C 3.715535 3.581480 2.532380 3.619858 3.661984 28 C 4.379188 4.721707 3.806811 4.767104 4.655391 29 C 4.687711 5.080769 4.350507 5.121815 5.094898 30 C 4.358260 4.392346 3.848281 4.420286 4.636206 31 C 3.667636 3.108357 2.562043 3.123455 3.614981 32 H 3.129842 4.455190 5.212033 6.625423 7.624776 33 H 1.081178 2.857385 3.579648 4.861532 5.901352 34 H 4.378956 2.657120 1.921960 2.475972 3.068860 35 H 4.904644 2.737497 2.167646 1.093602 2.154212 36 H 8.124726 5.740402 5.871780 4.948578 5.669379 37 H 8.619743 6.560857 6.817943 6.309398 7.041049 38 H 10.091723 8.347284 8.553604 8.271853 8.857515 39 H 8.603973 7.281087 6.931203 7.069756 7.210112 40 H 6.826474 5.136053 4.615945 4.606998 4.786438 41 H 4.003447 3.821818 2.723782 3.860112 3.813776 42 H 5.520009 6.128684 5.434352 6.172796 6.059305 43 H 5.007390 5.073219 4.697539 5.095315 5.349518 44 H 2.723470 1.091316 2.188170 2.813054 4.223482 45 H 3.300828 1.091452 2.176489 2.731044 4.174187 46 H 6.060764 4.218440 2.781334 2.167862 1.092443 47 H 6.834322 4.708121 3.511275 2.170684 1.092973 48 H 5.862038 4.237242 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735482 6.607681 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719646 3.026244 2.501490 3.716134 1.402242 22 C 5.975445 4.403587 3.772379 2.451177 2.423296 23 C 6.322856 5.203691 4.267626 1.428957 2.798839 24 C 5.540657 4.941975 3.762320 2.451604 2.423591 25 C 4.157489 3.762157 2.485095 3.717191 1.401621 26 C 3.860761 6.240901 5.750922 10.286363 6.758527 27 C 4.869057 7.231767 6.548129 10.520069 7.364668 28 C 6.123421 8.524277 7.900751 11.855019 8.744370 29 C 6.573608 8.983663 8.547367 12.904732 9.541987 30 C 5.868580 8.213065 7.959342 12.724441 9.089803 31 C 4.527047 6.851260 6.606911 11.483764 7.761481 32 H 6.758530 7.930718 7.043817 8.882571 7.136751 33 H 5.722539 7.619976 7.213244 11.281420 8.075559 34 H 2.430956 4.179087 3.163857 7.097582 3.775254 35 H 2.118737 4.261010 4.330079 9.797715 5.699552 36 H 3.489918 1.080586 2.214890 6.603707 2.938924 37 H 4.826189 2.738204 2.728271 4.581821 2.162382 38 H 6.863470 5.067057 4.646696 2.673227 3.406842 39 H 6.182875 5.881436 4.632027 2.674418 3.407154 40 H 3.778452 4.032859 2.685237 4.591847 2.151398 41 H 4.886261 7.128789 6.269240 9.755599 6.899045 42 H 7.638087 10.050614 9.624049 13.922548 10.612539 43 H 6.513910 8.773878 8.661449 13.618662 9.866637 44 H 3.379844 5.136010 5.003902 9.876001 6.124081 45 H 2.551913 3.918847 3.530734 8.121778 4.475403 46 H 2.763979 4.793451 4.183916 8.566043 5.079271 47 H 2.689683 4.480798 4.392782 9.428157 5.578144 48 H 3.434282 5.703980 5.399762 10.234443 6.521949 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426821 1.400862 0.000000 25 C 2.414528 2.788911 2.410298 1.385655 0.000000 26 C 8.032253 9.073201 9.026368 7.917265 6.706577 27 C 8.697559 9.605105 9.358694 8.136138 7.051324 28 C 10.080353 10.988216 10.717689 9.473451 8.413016 29 C 10.841529 11.849045 11.704907 10.515434 9.373682 30 C 10.323884 11.431273 11.449934 10.355105 9.124458 31 C 8.970086 10.101229 10.181090 9.138481 7.876131 32 H 7.917246 8.365095 8.089097 7.319485 6.812143 33 H 9.096738 10.059811 10.113527 9.206202 8.149336 34 H 5.106747 6.000214 5.844638 4.726410 3.533580 35 H 6.800755 8.070078 8.397957 7.541052 6.166344 36 H 2.928516 4.248983 5.272022 5.286250 4.290063 37 H 1.085087 2.132821 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158353 3.409018 3.873519 39 H 3.873716 3.409324 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394009 2.142933 1.084233 41 H 8.249607 9.042505 8.664809 7.390216 6.406710 42 H 11.918941 12.915467 12.742526 11.532535 10.412693 43 H 11.054218 12.213815 12.315566 11.266708 10.003444 44 H 7.090869 8.248160 8.557970 7.779315 6.543223 45 H 5.418973 6.518621 6.814160 6.092880 4.902392 46 H 6.434518 7.421077 7.300059 6.144446 4.914855 47 H 6.773546 7.929198 8.084595 7.121585 5.810547 48 H 7.826555 8.928639 8.928153 7.816278 6.534875 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395957 2.380279 2.723385 2.395500 1.384939 32 H 5.626317 5.611812 6.434437 7.199654 7.211721 33 H 3.139089 3.651120 4.059741 4.058439 3.593003 34 H 3.193686 3.609097 4.993779 5.875527 5.632161 35 H 2.761126 4.038796 4.995882 5.052049 4.099010 36 H 7.294961 8.307922 9.595263 10.023950 9.208585 37 H 8.336540 9.142954 10.512594 11.160009 10.517946 38 H 10.052535 10.629932 12.015190 12.846583 12.382715 39 H 8.139592 8.173563 9.456778 10.591361 10.572975 40 H 5.885280 6.113556 7.452922 8.462777 8.305576 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411441 3.870182 3.380227 2.164331 1.084430 44 H 2.738363 3.986809 4.924686 4.980569 4.046575 45 H 3.459716 4.486825 5.711446 6.134235 5.429872 46 H 3.321291 3.651944 4.734077 5.439957 5.222886 47 H 4.004646 4.723695 5.636629 5.958196 5.404403 48 H 2.663038 3.187347 3.924798 4.234172 3.847351 31 32 33 34 35 31 C 0.000000 32 H 6.474744 0.000000 33 H 3.096636 4.161173 0.000000 34 H 4.431781 5.006259 4.955049 0.000000 35 H 2.827929 7.117711 4.774111 3.479570 0.000000 36 H 7.848881 8.734553 8.544534 5.221372 5.204331 37 H 9.140948 8.379668 9.278472 5.636667 6.814508 38 H 11.036718 9.124278 10.903854 7.024777 8.939324 39 H 9.433585 7.367221 9.477067 5.013435 8.079077 40 H 7.116481 6.442442 7.555933 2.745147 5.623863 41 H 3.368759 5.269171 4.209899 3.169422 4.519593 42 H 3.389588 7.981376 4.825454 6.929592 6.059129 43 H 2.135596 8.002036 4.102808 6.553201 4.570974 44 H 2.802976 5.152988 2.684242 3.639715 2.561261 45 H 4.102921 4.594122 3.789913 2.552691 3.023436 46 H 4.246933 7.399136 6.235501 2.645294 3.062039 47 H 4.425974 8.583118 6.822664 3.878725 2.513591 48 H 3.064512 7.871966 5.722029 3.742023 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306232 0.000000 38 H 4.708673 2.457352 0.000000 39 H 6.300850 4.958543 4.304358 0.000000 40 H 4.762385 4.299319 4.957738 2.473261 0.000000 41 H 8.205808 8.805915 10.089079 7.325657 5.423835 42 H 11.086978 12.243190 13.918273 11.567060 9.481676 43 H 9.720083 11.164962 13.133961 11.536912 9.226422 44 H 6.026946 7.105326 9.057735 8.292708 6.097776 45 H 4.824256 5.524339 7.339432 6.662750 4.587136 46 H 5.804903 6.869977 8.446135 6.371985 4.036507 47 H 5.371491 6.958559 8.857937 7.541269 5.154900 48 H 6.700659 8.106386 9.918052 8.081856 5.697036 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953018 2.522812 0.000000 44 H 4.472759 5.980395 4.525143 0.000000 45 H 4.562842 7.193158 6.080593 1.772827 0.000000 46 H 3.490849 6.395496 6.058333 4.762406 4.401567 47 H 4.892009 6.872572 5.984579 4.908075 4.821360 48 H 3.550087 5.131424 4.545187 4.413757 4.734834 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305668 0.0724292 0.0656209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9869571525 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= 0.000016 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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1659. Iteration 1 A*A^-1 deviation from orthogonality is 3.54D-15 for 1363 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1659. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3130 1504. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 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 -0.000000097 0.000000075 -0.000000165 2 9 0.000000223 0.000000690 0.000000406 3 9 0.000000145 0.000000845 0.000000162 4 8 -0.000000012 0.000000057 0.000000113 5 7 0.000000230 0.000000088 0.000000531 6 7 0.000000230 -0.000000243 0.000000372 7 7 0.000000416 -0.000000048 0.000000778 8 7 -0.000000176 -0.000000116 -0.000000226 9 7 -0.000000454 -0.000001484 -0.000000811 10 6 0.000000252 -0.000000244 0.000000731 11 6 0.000000289 0.000000056 0.000000638 12 6 0.000000154 0.000000056 0.000000401 13 6 -0.000000013 0.000000278 0.000000077 14 6 -0.000000026 0.000000467 -0.000000029 15 6 -0.000000091 0.000000501 -0.000000290 16 6 0.000000074 -0.000000009 -0.000000100 17 6 -0.000000136 -0.000000282 -0.000000197 18 6 -0.000000099 -0.000000299 -0.000000406 19 6 -0.000000202 -0.000001415 -0.000000524 20 6 -0.000000217 -0.000000588 -0.000000362 21 6 -0.000000233 -0.000000823 -0.000000402 22 6 -0.000000401 -0.000001004 -0.000000471 23 6 -0.000000343 -0.000001037 -0.000000662 24 6 -0.000000262 -0.000000832 -0.000000655 25 6 -0.000000268 -0.000000561 -0.000000507 26 6 0.000000110 0.000000528 0.000000213 27 6 0.000000054 0.000000589 0.000000176 28 6 0.000000149 0.000000794 0.000000276 29 6 0.000000192 0.000001012 0.000000348 30 6 0.000000220 0.000000963 0.000000425 31 6 0.000000245 0.000000707 0.000000420 32 1 0.000000284 -0.000000423 0.000000656 33 1 0.000000355 0.000000331 0.000000738 34 1 0.000000006 0.000000034 -0.000000219 35 1 0.000000043 0.000000445 0.000000061 36 1 -0.000000160 -0.000000368 -0.000000276 37 1 -0.000000187 -0.000000831 -0.000000341 38 1 -0.000000288 -0.000001255 -0.000000494 39 1 -0.000000308 -0.000000829 -0.000000640 40 1 -0.000000227 -0.000000395 -0.000000449 41 1 0.000000051 0.000000430 0.000000031 42 1 0.000000247 0.000001196 0.000000421 43 1 0.000000292 0.000001114 0.000000533 44 1 0.000000236 0.000000246 0.000000438 45 1 0.000000115 -0.000000096 0.000000278 46 1 -0.000000177 0.000000411 -0.000000384 47 1 -0.000000159 0.000000562 -0.000000394 48 1 -0.000000076 0.000000707 -0.000000218 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001484 RMS 0.000000480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000209 RMS 0.000000029 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= -3.23D-11 DEPred=-6.85D-12 R= 4.71D+00 Trust test= 4.71D+00 RLast= 6.79D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 0 0 0 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00204 0.00315 0.00324 0.00400 0.00679 Eigenvalues --- 0.00858 0.00953 0.01323 0.01453 0.01656 Eigenvalues --- 0.01805 0.01912 0.02034 0.02072 0.02078 Eigenvalues --- 0.02139 0.02147 0.02169 0.02184 0.02193 Eigenvalues --- 0.02202 0.02211 0.02219 0.02236 0.02241 Eigenvalues --- 0.02260 0.02263 0.02280 0.02295 0.02392 Eigenvalues --- 0.02444 0.02501 0.03201 0.04550 0.04774 Eigenvalues --- 0.04864 0.05036 0.05419 0.05538 0.05597 Eigenvalues --- 0.05786 0.05905 0.06425 0.06710 0.07380 Eigenvalues --- 0.07424 0.08513 0.08664 0.09821 0.12704 Eigenvalues --- 0.14921 0.15356 0.15836 0.15883 0.15958 Eigenvalues --- 0.15987 0.16001 0.16002 0.16009 0.16016 Eigenvalues --- 0.16026 0.16069 0.16132 0.16916 0.17991 Eigenvalues --- 0.19100 0.19504 0.20799 0.21572 0.22083 Eigenvalues --- 0.22210 0.22881 0.23083 0.23483 0.23811 Eigenvalues --- 0.24235 0.24553 0.24802 0.24905 0.25010 Eigenvalues --- 0.25102 0.25353 0.25750 0.26234 0.26700 Eigenvalues --- 0.27502 0.28506 0.29535 0.29960 0.30702 Eigenvalues --- 0.32649 0.33510 0.34462 0.34502 0.34549 Eigenvalues --- 0.34672 0.34695 0.34781 0.34985 0.35347 Eigenvalues --- 0.35419 0.35452 0.35480 0.35496 0.35538 Eigenvalues --- 0.35672 0.35901 0.35988 0.36425 0.36949 Eigenvalues --- 0.39660 0.40987 0.41453 0.42120 0.42479 Eigenvalues --- 0.42972 0.43897 0.45507 0.45792 0.46781 Eigenvalues --- 0.46887 0.46962 0.47420 0.47690 0.47838 Eigenvalues --- 0.48085 0.48673 0.49333 0.51172 0.51831 Eigenvalues --- 0.52790 0.54037 0.54358 0.56624 0.59594 Eigenvalues --- 0.62561 0.68150 1.26554 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-1.21607349D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.03916431D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001421 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 0.00000 0.00000 0.00000 0.00000 3.27903 R2 3.23777 0.00000 0.00000 0.00000 0.00000 3.23777 R3 2.55707 -0.00000 0.00000 -0.00000 -0.00000 2.55707 R4 2.53667 0.00000 0.00000 0.00000 0.00000 2.53667 R5 2.64916 0.00000 0.00000 0.00000 0.00000 2.64916 R6 1.84578 -0.00000 0.00000 -0.00000 -0.00000 1.84578 R7 2.54818 -0.00000 0.00000 -0.00000 -0.00000 2.54818 R8 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R9 2.72919 0.00000 0.00000 0.00000 0.00000 2.72919 R10 2.49586 -0.00000 0.00000 -0.00000 -0.00000 2.49586 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49618 0.00000 0.00000 0.00000 0.00000 2.49618 R13 2.46433 -0.00000 0.00000 -0.00000 -0.00000 2.46433 R14 2.60306 -0.00000 0.00000 -0.00000 -0.00000 2.60306 R15 2.19649 -0.00000 0.00000 0.00000 0.00000 2.19649 R16 2.04433 0.00000 0.00000 0.00000 0.00000 2.04433 R17 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R18 2.93360 -0.00000 0.00000 -0.00000 -0.00000 2.93360 R19 2.06229 0.00000 0.00000 -0.00000 -0.00000 2.06229 R20 2.06255 -0.00000 0.00000 -0.00000 -0.00000 2.06255 R21 2.95554 -0.00000 0.00000 -0.00000 -0.00000 2.95554 R22 2.87914 -0.00000 0.00000 -0.00000 -0.00000 2.87914 R23 2.89676 0.00000 0.00000 0.00000 0.00000 2.89676 R24 2.84058 -0.00000 0.00000 0.00000 0.00000 2.84058 R25 2.06661 -0.00000 0.00000 -0.00000 -0.00000 2.06661 R26 2.06442 -0.00000 0.00000 -0.00000 -0.00000 2.06442 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06500 -0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59094 0.00000 0.00000 0.00000 0.00000 2.59095 R30 2.04201 0.00000 0.00000 -0.00000 -0.00000 2.04201 R31 2.77577 0.00000 0.00000 0.00000 0.00000 2.77577 R32 2.70034 0.00000 0.00000 0.00000 0.00000 2.70034 R33 2.64985 0.00000 0.00000 0.00000 0.00000 2.64985 R34 2.64868 0.00000 0.00000 0.00000 0.00000 2.64868 R35 2.61651 0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05052 -0.00000 0.00000 -0.00000 -0.00000 2.05052 R37 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64725 0.00000 0.00000 0.00000 0.00000 2.64725 R40 2.61851 0.00000 0.00000 0.00000 0.00000 2.61851 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 2.63625 -0.00000 0.00000 -0.00000 -0.00000 2.63625 R44 2.63798 -0.00000 0.00000 -0.00000 -0.00000 2.63798 R45 2.61936 -0.00000 0.00000 -0.00000 -0.00000 2.61936 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61876 0.00000 0.00000 0.00000 0.00000 2.61876 R48 2.62818 0.00000 0.00000 -0.00000 -0.00000 2.62818 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61715 0.00000 0.00000 0.00000 0.00000 2.61715 R51 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56465 -0.00000 0.00000 -0.00000 -0.00000 1.56465 A2 1.85758 0.00000 0.00000 0.00000 0.00000 1.85758 A3 1.91396 -0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.11036 -0.00000 0.00000 -0.00000 -0.00000 2.11036 A5 2.25826 0.00000 0.00000 0.00000 0.00000 2.25826 A6 1.78747 0.00000 0.00000 0.00000 0.00000 1.78747 A7 1.78454 0.00000 0.00000 0.00000 0.00000 1.78454 A8 1.96018 0.00000 0.00000 0.00000 0.00000 1.96018 A9 2.01053 -0.00000 0.00000 -0.00000 -0.00000 2.01053 A10 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A11 2.15121 0.00000 0.00000 0.00000 0.00000 2.15121 A12 1.92827 -0.00000 0.00000 -0.00000 -0.00000 1.92827 A13 2.14580 0.00000 0.00000 0.00000 0.00000 2.14580 A14 2.20906 0.00000 0.00000 0.00000 0.00000 2.20906 A15 1.96613 -0.00000 0.00000 -0.00000 -0.00000 1.96613 A16 1.90001 0.00000 0.00000 0.00000 0.00000 1.90001 A17 1.85811 0.00000 0.00000 -0.00000 -0.00000 1.85811 A18 1.92877 -0.00000 0.00000 0.00000 0.00000 1.92877 A19 1.91261 0.00000 0.00000 -0.00000 -0.00000 1.91261 A20 1.89580 0.00000 0.00000 0.00000 0.00000 1.89580 A21 1.91772 0.00000 0.00000 -0.00000 -0.00000 1.91772 A22 1.92664 -0.00000 0.00000 0.00000 0.00000 1.92664 A23 1.87161 -0.00000 0.00000 -0.00000 -0.00000 1.87161 A24 1.90814 0.00000 0.00000 0.00000 0.00000 1.90814 A25 1.91361 -0.00000 0.00000 -0.00000 -0.00000 1.91361 A26 1.92589 0.00000 0.00000 0.00000 0.00000 1.92589 A27 1.94557 0.00000 0.00000 0.00000 0.00000 1.94557 A28 1.92735 0.00000 0.00000 0.00000 0.00000 1.92735 A29 1.88481 0.00000 0.00000 0.00000 0.00000 1.88481 A30 1.91094 -0.00000 0.00000 -0.00000 -0.00000 1.91094 A31 1.90346 -0.00000 0.00000 -0.00000 -0.00000 1.90346 A32 1.89059 0.00000 0.00000 -0.00000 -0.00000 1.89059 A33 1.92333 0.00000 0.00000 0.00000 0.00000 1.92333 A34 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A35 1.93064 0.00000 0.00000 0.00000 0.00000 1.93064 A36 1.89681 -0.00000 0.00000 -0.00000 -0.00000 1.89681 A37 1.89567 -0.00000 0.00000 0.00000 0.00000 1.89567 A38 1.88984 -0.00000 0.00000 -0.00000 -0.00000 1.88984 A39 1.98237 0.00000 0.00000 0.00000 0.00000 1.98237 A40 2.14282 -0.00000 0.00000 -0.00000 -0.00000 2.14282 A41 2.15772 0.00000 0.00000 0.00000 0.00000 2.15772 A42 1.92753 -0.00000 0.00000 -0.00000 -0.00000 1.92753 A43 2.10674 0.00000 0.00000 -0.00000 -0.00000 2.10674 A44 2.24865 0.00000 0.00000 0.00000 0.00000 2.24865 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08828 0.00000 0.00000 0.00000 0.00000 2.08828 A47 2.20485 -0.00000 0.00000 -0.00000 -0.00000 2.20485 A48 2.11523 0.00000 0.00000 0.00000 0.00000 2.11523 A49 2.09293 -0.00000 0.00000 -0.00000 -0.00000 2.09293 A50 2.07503 0.00000 0.00000 -0.00000 -0.00000 2.07503 A51 2.10856 0.00000 0.00000 0.00000 0.00000 2.10856 A52 2.09844 -0.00000 0.00000 0.00000 0.00000 2.09844 A53 2.07604 -0.00000 0.00000 -0.00000 -0.00000 2.07604 A54 2.09029 -0.00000 0.00000 0.00000 0.00000 2.09029 A55 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A56 2.09297 -0.00000 0.00000 -0.00000 -0.00000 2.09297 A57 2.09377 0.00000 0.00000 -0.00000 -0.00000 2.09377 A58 2.09562 0.00000 0.00000 0.00000 0.00000 2.09562 A59 2.09378 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2.12022 A78 2.08244 -0.00000 0.00000 -0.00000 -0.00000 2.08244 A79 2.11981 0.00000 0.00000 0.00000 0.00000 2.11981 A80 2.08094 0.00000 0.00000 0.00000 0.00000 2.08094 A81 2.08299 -0.00000 0.00000 -0.00000 -0.00000 2.08299 A82 2.05295 -0.00000 0.00000 0.00000 0.00000 2.05295 A83 2.14724 0.00000 0.00000 0.00000 0.00000 2.14724 A84 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 A85 3.14243 0.00000 0.00000 0.00000 0.00000 3.14243 D1 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D2 3.11764 -0.00000 0.00000 -0.00000 -0.00000 3.11763 D3 0.00680 0.00000 0.00000 -0.00000 -0.00000 0.00680 D4 -3.11241 -0.00000 0.00000 -0.00000 -0.00000 -3.11241 D5 1.26821 0.00000 0.00000 0.00000 0.00000 1.26821 D6 -0.83759 -0.00000 0.00000 0.00000 0.00000 -0.83759 D7 -2.93622 -0.00000 0.00000 0.00000 0.00000 -2.93621 D8 0.00279 0.00000 0.00000 0.00000 0.00000 0.00279 D9 3.11014 0.00000 0.00000 0.00000 0.00000 3.11014 D10 -0.00386 -0.00000 0.00000 -0.00000 -0.00000 -0.00386 D11 -3.13549 -0.00000 0.00000 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D121 3.13842 0.00000 0.00000 0.00000 0.00000 3.13842 D122 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D123 -0.00389 0.00000 0.00000 0.00000 0.00000 -0.00389 D124 3.14058 -0.00000 0.00000 -0.00000 -0.00000 3.14058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000080 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-4.836017D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963930 7.975236 6.692540 2 9 0 -2.001262 10.812198 2.800646 3 9 0 2.380783 9.369800 -0.041614 4 8 0 1.081693 8.427959 4.472778 5 7 0 1.113066 11.199951 5.092888 6 7 0 2.115472 10.928008 5.952838 7 7 0 2.702509 12.609279 4.559572 8 7 0 -0.488441 7.381194 6.490051 9 7 0 3.763523 4.213865 11.973990 10 6 0 3.041956 11.797869 5.593186 11 6 0 1.480445 12.199204 4.271072 12 6 0 -0.110827 10.433505 5.113685 13 6 0 -0.055748 9.193713 4.181044 14 6 0 -1.351873 8.340599 4.376925 15 6 0 -1.362357 7.116081 3.454843 16 6 0 -1.474214 7.892846 5.806633 17 6 0 -2.183561 7.277738 8.049045 18 6 0 -0.863940 7.033000 7.768806 19 6 0 2.979742 4.694532 11.262891 20 6 0 0.123598 6.439557 8.679950 21 6 0 -0.114784 6.363626 10.059692 22 6 0 0.815682 5.790137 10.909666 23 6 0 2.015254 5.284744 10.389202 24 6 0 2.268890 5.362460 9.013686 25 6 0 1.328775 5.935291 8.172206 26 6 0 0.065412 9.648017 2.731832 27 6 0 1.181923 9.294124 1.974002 28 6 0 1.294461 9.726215 0.661784 29 6 0 0.328213 10.510794 0.052511 30 6 0 -0.790366 10.871017 0.796335 31 6 0 -0.900858 10.438656 2.107408 32 1 0 3.995475 11.851798 6.101331 33 1 0 0.834218 12.593213 3.499001 34 1 0 0.907115 7.988425 5.327389 35 1 0 -2.211779 8.973389 4.140059 36 1 0 -2.733604 7.070141 8.955699 37 1 0 -1.028498 6.771409 10.479518 38 1 0 0.624260 5.738228 11.976016 39 1 0 3.197579 4.971669 8.611805 40 1 0 1.519927 5.989541 7.106336 41 1 0 1.956948 8.682326 2.418509 42 1 0 0.450729 10.829917 -0.976329 43 1 0 -1.578967 11.482780 0.372258 44 1 0 -0.940217 11.085506 4.834438 45 1 0 -0.254947 10.108848 6.145720 46 1 0 -0.479328 6.499208 3.636944 47 1 0 -2.254907 6.511476 3.634832 48 1 0 -1.362598 7.423918 2.406348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911408 0.000000 3 F 8.709742 5.418604 0.000000 4 O 4.636741 4.240900 4.791079 0.000000 5 N 5.438711 3.886357 5.596398 2.840680 0.000000 6 N 5.921684 5.186253 6.199343 3.083751 1.348438 7 N 7.624463 5.333740 5.636368 4.485311 2.190196 8 N 2.553808 5.260430 7.406054 2.762323 4.370331 9 N 9.343460 12.685463 13.148018 9.012157 10.157750 10 C 7.203595 5.848408 6.171194 4.056383 2.080486 11 C 6.592259 4.025944 5.235971 3.797628 1.344936 12 C 4.083634 3.011196 5.823804 2.419728 1.444226 13 C 4.031107 2.882710 4.878374 1.401878 2.494509 14 C 2.845047 3.002526 5.874986 2.437019 3.842450 15 C 3.712932 3.807553 5.596030 2.954758 5.048654 16 C 1.735187 4.223311 7.158519 2.932265 4.259154 17 C 1.713355 6.330193 9.522012 4.977407 5.915266 18 C 2.540889 6.344955 8.774481 4.073720 5.332220 19 C 8.184031 11.569176 12.247805 7.977888 9.158269 20 C 3.980068 7.628974 9.473483 4.750998 6.042137 21 C 4.696023 8.720227 10.830574 6.075083 7.040370 22 C 6.069949 9.945476 11.627298 6.961494 7.949179 23 C 6.759906 10.211334 11.208176 6.764274 7.990905 24 C 6.292593 9.302457 9.903017 5.605940 7.126352 25 C 4.977762 7.982921 8.964899 4.467685 6.102899 26 C 5.259498 2.373014 3.623582 2.356324 3.013415 27 C 6.418112 3.622230 2.346423 2.646539 3.655731 28 C 7.587479 4.076257 1.342347 4.031676 4.673273 29 C 7.833086 3.615181 2.350270 4.944157 5.147458 30 C 6.919188 2.342432 3.607214 4.794723 4.710798 31 C 5.598941 1.353145 4.065700 3.683530 3.680836 32 H 7.988152 6.923593 6.819334 4.781734 3.122521 33 H 6.778668 3.420477 5.031720 4.284721 2.135278 34 H 4.104730 4.776692 5.736383 0.976743 3.226656 35 H 2.842042 2.284637 6.223757 3.354870 4.113400 36 H 2.448293 7.240442 10.601747 6.041254 6.839117 37 H 4.419989 8.731513 11.360856 6.578601 7.294797 38 H 6.767158 10.808605 12.676636 7.983888 8.800386 39 H 7.118230 9.742141 9.741272 5.792621 7.451139 40 H 4.921300 7.361777 7.953641 3.615738 5.600704 41 H 6.556094 4.511077 2.589297 2.247398 3.768671 42 H 8.866829 4.503122 2.594368 5.988346 6.116454 43 H 7.359820 2.554423 4.507282 5.764140 5.441634 44 H 4.149908 2.310157 6.143986 3.358790 2.072647 45 H 3.491404 3.838468 6.765823 2.722266 2.042161 46 H 4.205779 4.649469 5.472872 2.618298 5.172280 47 H 3.463364 4.388214 6.570837 3.938015 5.954073 48 H 4.608650 3.470418 4.877692 3.354518 5.254031 6 7 8 9 10 6 N 0.000000 7 N 2.261078 0.000000 8 N 4.432701 6.421976 0.000000 9 N 9.167881 11.250880 7.627893 0.000000 10 C 1.320751 1.357191 5.724953 9.937426 0.000000 11 C 2.201712 1.320922 5.658056 11.327533 2.085035 12 C 2.430045 3.599430 3.369507 10.037843 3.468639 13 C 3.295637 4.406513 2.967147 10.005784 4.286204 14 C 4.604418 5.890076 2.476141 10.045526 5.721691 15 C 5.732892 6.922339 3.169621 10.357285 6.774188 16 C 4.703129 6.422220 1.304069 8.888480 5.974158 17 C 6.016663 8.029659 2.305341 7.756308 7.332725 18 C 5.229313 7.356196 1.377481 6.858899 6.534013 19 C 8.234066 10.375671 6.482781 1.162331 9.088829 20 C 5.617018 7.854538 2.461083 5.390126 6.837868 21 C 6.532524 8.786162 3.730604 4.829831 7.710103 22 C 7.256536 9.507077 4.874957 3.508159 8.325509 23 C 7.178982 9.386464 5.085958 2.591289 8.153323 24 C 6.353554 8.517250 4.248164 3.509501 7.328843 25 C 5.520118 7.712353 2.867500 4.831652 6.629944 26 C 4.026910 4.366233 4.423737 11.341230 4.655001 27 C 4.401389 4.470750 5.181131 11.509711 4.777757 28 C 5.487587 5.048506 6.530433 12.823738 5.627097 29 C 6.179176 5.509493 7.204390 13.913099 6.302384 30 C 5.919177 5.420671 6.684939 13.783886 6.209309 31 C 4.911725 4.869185 5.359638 12.563993 5.435430 32 H 2.099964 2.150013 6.343729 9.637424 1.081812 33 H 3.230455 2.148390 6.153125 12.272723 3.145201 34 H 3.239206 5.016500 1.915226 8.159882 4.374935 35 H 5.082499 6.127472 3.320759 10.942018 6.139299 36 H 6.885771 8.919602 3.349169 7.712396 8.186269 37 H 6.903092 9.113007 4.071775 5.633643 8.106179 38 H 8.089264 10.321535 5.833803 3.489793 9.127158 39 H 6.612037 8.660183 4.888190 3.492685 7.465473 40 H 5.106240 7.190649 2.519931 5.646309 6.192162 41 H 4.190429 4.534421 4.924462 10.702246 4.578474 42 H 7.127016 6.235611 8.277835 14.915010 7.128108 43 H 6.715618 6.093738 7.445780 14.696241 6.979277 44 H 3.257738 3.958142 4.082533 10.968948 4.115928 45 H 2.515375 4.185040 2.759199 9.212364 3.745351 46 H 5.631218 6.950417 2.986336 9.629689 6.655985 47 H 6.631676 7.912922 3.468298 10.537650 7.735495 48 H 6.078915 6.931770 4.176434 11.319069 6.977642 11 12 13 14 15 11 C 0.000000 12 C 2.521872 0.000000 13 C 3.376532 1.552397 0.000000 14 C 4.787699 2.542295 1.564005 0.000000 15 C 5.880977 3.914509 2.559521 1.532902 0.000000 16 C 5.443590 2.965459 2.519294 1.503169 2.479272 17 C 7.205473 4.782408 4.812482 3.912268 4.669818 18 C 6.664829 4.379530 4.265430 3.667799 4.343454 19 C 10.365979 8.961036 8.922409 8.914776 9.256529 20 C 7.379212 5.359554 5.278039 4.930213 5.474256 21 C 8.372983 6.405226 6.524675 6.142691 6.763627 22 C 9.251431 7.484162 7.590658 7.340291 7.878856 23 C 9.248096 7.672095 7.623012 7.538121 7.927634 24 C 8.357936 6.825581 6.590665 6.593845 6.867450 25 C 7.380952 5.626805 5.335128 5.232164 5.557874 26 C 3.298505 2.514215 1.523577 2.534634 2.995324 27 C 3.715526 3.581480 2.532380 3.619858 3.661983 28 C 4.379181 4.721707 3.806811 4.767104 4.655390 29 C 4.687710 5.080768 4.350507 5.121815 5.094896 30 C 4.358263 4.392345 3.848281 4.420286 4.636204 31 C 3.667639 3.108356 2.562042 3.123454 3.614979 32 H 3.129842 4.455190 5.212036 6.625422 7.624780 33 H 1.081178 2.857386 3.579640 4.861530 5.901345 34 H 4.378946 2.657121 1.921960 2.475972 3.068862 35 H 4.904647 2.737496 2.167646 1.093602 2.154212 36 H 8.124729 5.740405 5.871781 4.948578 5.669378 37 H 8.619776 6.560886 6.817960 6.309403 7.041045 38 H 10.091750 8.347308 8.553617 8.271857 8.857511 39 H 8.603939 7.281075 6.931193 7.069754 7.210116 40 H 6.826433 5.136033 4.615930 4.606994 4.786444 41 H 4.003433 3.821819 2.723783 3.860112 3.813777 42 H 5.520008 6.128683 5.434352 6.172796 6.059303 43 H 5.007396 5.073218 4.697539 5.095314 5.349515 44 H 2.723474 1.091316 2.188170 2.813057 4.223484 45 H 3.300829 1.091452 2.176489 2.731042 4.174186 46 H 6.060758 4.218442 2.781335 2.167862 1.092443 47 H 6.834319 4.708121 3.511275 2.170683 1.092973 48 H 5.862034 4.237242 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735482 6.607682 5.696574 0.000000 20 C 3.594579 2.534476 1.468873 4.227796 0.000000 21 C 4.719648 3.026242 2.501491 3.716134 1.402242 22 C 5.975446 4.403586 3.772379 2.451178 2.423296 23 C 6.322857 5.203692 4.267626 1.428957 2.798839 24 C 5.540656 4.941977 3.762320 2.451604 2.423591 25 C 4.157488 3.762159 2.485095 3.717191 1.401621 26 C 3.860761 6.240902 5.750923 10.286365 6.758528 27 C 4.869056 7.231766 6.548129 10.520070 7.364669 28 C 6.123420 8.524277 7.900750 11.855019 8.744370 29 C 6.573607 8.983663 8.547367 12.904733 9.541988 30 C 5.868580 8.213065 7.959342 12.724444 9.089804 31 C 4.527047 6.851261 6.606912 11.483767 7.761483 32 H 6.758524 7.930706 7.043806 8.882560 7.136740 33 H 5.722541 7.619985 7.213248 11.281419 8.075562 34 H 2.430954 4.179087 3.163857 7.097584 3.775256 35 H 2.118737 4.261009 4.330079 9.797716 5.699552 36 H 3.489918 1.080586 2.214891 6.603709 2.938925 37 H 4.826193 2.738200 2.728272 4.581820 2.162382 38 H 6.863472 5.067055 4.646696 2.673227 3.406843 39 H 6.182873 5.881439 4.632027 2.674419 3.407154 40 H 3.778449 4.032862 2.685237 4.591847 2.151397 41 H 4.886260 7.128788 6.269239 9.755599 6.899045 42 H 7.638087 10.050614 9.624049 13.922549 10.612540 43 H 6.513910 8.773880 8.661450 13.618664 9.866639 44 H 3.379851 5.136020 5.003912 9.876013 6.124092 45 H 2.551913 3.918850 3.530740 8.121790 4.475412 46 H 2.763978 4.793449 4.183914 8.566043 5.079270 47 H 2.689682 4.480795 4.392780 9.428156 5.578143 48 H 3.434282 5.703979 5.399762 10.234443 6.521949 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426822 1.400862 0.000000 25 C 2.414527 2.788911 2.410298 1.385655 0.000000 26 C 8.032262 9.073209 9.026370 7.917260 6.706571 27 C 8.697566 9.605111 9.358695 8.136131 7.051316 28 C 10.080360 10.988222 10.717689 9.473443 8.413009 29 C 10.841537 11.849052 11.704908 10.515428 9.373675 30 C 10.323893 11.431281 11.449936 10.355100 9.124452 31 C 8.970095 10.101238 10.181092 9.138476 7.876125 32 H 7.917252 8.365100 8.089086 7.319455 6.812112 33 H 9.096759 10.059828 10.113527 9.206184 8.149317 34 H 5.106755 6.000221 5.844640 4.726405 3.533573 35 H 6.800758 8.070081 8.397958 7.541050 6.166342 36 H 2.928512 4.248980 5.272023 5.286254 4.290067 37 H 1.085087 2.132820 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158354 3.409018 3.873519 39 H 3.873716 3.409324 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394009 2.142933 1.084233 41 H 8.249614 9.042511 8.664809 7.390208 6.406702 42 H 11.918949 12.915474 12.742527 11.532528 10.412686 43 H 11.054227 12.213824 12.315569 11.266703 10.003439 44 H 7.090893 8.248182 8.557982 7.779315 6.543221 45 H 5.418996 6.518642 6.814171 6.092880 4.902388 46 H 6.434514 7.421073 7.300058 6.144449 4.914859 47 H 6.773538 7.929191 8.084595 7.121590 5.810554 48 H 7.826553 8.928638 8.928152 7.816280 6.534877 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395956 2.380279 2.723385 2.395500 1.384939 32 H 5.626328 5.611828 6.434458 7.199675 7.211739 33 H 3.139076 3.651097 4.059717 4.058424 3.592998 34 H 3.193685 3.609096 4.993778 5.875526 5.632160 35 H 2.761127 4.038797 4.995884 5.052050 4.099011 36 H 7.294961 8.307921 9.595262 10.023950 9.208586 37 H 8.336555 9.142968 10.512607 11.160024 10.517962 38 H 10.052547 10.629942 12.015200 12.846594 12.382727 39 H 8.139581 8.173550 9.456764 10.591349 10.572964 40 H 5.885265 6.113540 7.452906 8.462763 8.305562 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411440 3.870182 3.380227 2.164331 1.084430 44 H 2.738360 3.986805 4.924682 4.980565 4.046570 45 H 3.459715 4.486825 5.711447 6.134234 5.429870 46 H 3.321290 3.651943 4.734076 5.439955 5.222884 47 H 4.004645 4.723695 5.636628 5.958194 5.404401 48 H 2.663037 3.187347 3.924798 4.234170 3.847348 31 32 33 34 35 31 C 0.000000 32 H 6.474756 0.000000 33 H 3.096633 4.161173 0.000000 34 H 4.431781 5.006256 4.955037 0.000000 35 H 2.827930 7.117712 4.774115 3.479570 0.000000 36 H 7.848882 8.734539 8.544544 5.221372 5.204330 37 H 9.140964 8.379688 9.278509 5.636680 6.814515 38 H 11.036731 9.124294 10.903883 7.024787 8.939329 39 H 9.433574 7.367177 9.477034 5.013425 8.079074 40 H 7.116468 6.442393 7.555895 2.745128 5.623858 41 H 3.368759 5.269186 4.209873 3.169421 4.519595 42 H 3.389588 7.981400 4.825439 6.929591 6.059131 43 H 2.135596 8.002053 4.102810 6.553201 4.570975 44 H 2.802973 5.152987 2.684249 3.639718 2.561263 45 H 4.102918 4.594119 3.789917 2.552694 3.023431 46 H 4.246931 7.399141 6.235490 2.645297 3.062039 47 H 4.425971 8.583120 6.822659 3.878726 2.513590 48 H 3.064509 7.871974 5.722020 3.742025 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306220 0.000000 38 H 4.708668 2.457352 0.000000 39 H 6.300856 4.958543 4.304358 0.000000 40 H 4.762392 4.299320 4.957737 2.473260 0.000000 41 H 8.205808 8.805927 10.089088 7.325644 5.423818 42 H 11.086978 12.243204 13.918285 11.567047 9.481661 43 H 9.720084 11.164978 13.133974 11.536901 9.226409 44 H 6.026955 7.105361 9.057765 8.292699 6.097761 45 H 4.824258 5.524372 7.339460 6.662742 4.587119 46 H 5.804902 6.869971 8.446130 6.371990 4.036516 47 H 5.371489 6.958547 8.857927 7.541278 5.154913 48 H 6.700658 8.106384 9.918049 8.081859 5.697041 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953018 2.522812 0.000000 44 H 4.472757 5.980390 4.525138 0.000000 45 H 4.562844 7.193157 6.080590 1.772827 0.000000 46 H 3.490850 6.395494 6.058331 4.762409 4.401569 47 H 4.892010 6.872569 5.984576 4.908077 4.821358 48 H 3.550089 5.131422 4.545184 4.413757 4.734833 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305667 0.0724292 0.0656208 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9869355839 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= -0.000018 -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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2022. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 3009 2537. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2022. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 3307 3031. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 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 -0.000000006 0.000000012 -0.000000033 2 9 0.000000194 0.000000701 0.000000396 3 9 0.000000083 0.000000863 0.000000187 4 8 0.000000032 0.000000163 -0.000000198 5 7 0.000000129 -0.000000066 0.000000475 6 7 0.000000249 -0.000000245 0.000000632 7 7 0.000000257 -0.000000063 0.000000811 8 7 -0.000000030 -0.000000133 -0.000000271 9 7 -0.000000416 -0.000001506 -0.000000771 10 6 0.000000292 -0.000000271 0.000000460 11 6 0.000000426 0.000000238 0.000000740 12 6 0.000000261 0.000000089 0.000000291 13 6 0.000000138 0.000000282 0.000000177 14 6 0.000000035 0.000000228 -0.000000050 15 6 -0.000000140 0.000000524 -0.000000254 16 6 -0.000000208 0.000000158 -0.000000168 17 6 -0.000000138 -0.000000217 -0.000000362 18 6 -0.000000223 -0.000000375 -0.000000070 19 6 -0.000000457 -0.000001258 -0.000000780 20 6 -0.000000192 -0.000000561 -0.000000418 21 6 -0.000000224 -0.000000816 -0.000000444 22 6 -0.000000175 -0.000001077 -0.000000544 23 6 -0.000000315 -0.000001070 -0.000000527 24 6 -0.000000353 -0.000000826 -0.000000539 25 6 -0.000000213 -0.000000609 -0.000000443 26 6 0.000000146 0.000000537 0.000000192 27 6 0.000000158 0.000000547 0.000000112 28 6 0.000000111 0.000000842 0.000000176 29 6 0.000000252 0.000001000 0.000000398 30 6 0.000000258 0.000000956 0.000000444 31 6 0.000000106 0.000000791 0.000000231 32 1 0.000000264 -0.000000448 0.000000641 33 1 0.000000356 0.000000328 0.000000791 34 1 -0.000000095 -0.000000097 0.000000085 35 1 0.000000068 0.000000494 0.000000069 36 1 -0.000000132 -0.000000403 -0.000000308 37 1 -0.000000181 -0.000000800 -0.000000328 38 1 -0.000000285 -0.000001219 -0.000000522 39 1 -0.000000341 -0.000000845 -0.000000635 40 1 -0.000000232 -0.000000435 -0.000000479 41 1 0.000000020 0.000000428 0.000000065 42 1 0.000000251 0.000001181 0.000000446 43 1 0.000000293 0.000001106 0.000000540 44 1 0.000000206 0.000000215 0.000000469 45 1 0.000000118 -0.000000043 0.000000336 46 1 -0.000000132 0.000000420 -0.000000380 47 1 -0.000000147 0.000000559 -0.000000404 48 1 -0.000000068 0.000000719 -0.000000232 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001506 RMS 0.000000481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000200 RMS 0.000000041 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= -2.68D-11 DEPred=-4.84D-12 R= 5.55D+00 Trust test= 5.55D+00 RLast= 5.30D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 0 0 0 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00206 0.00302 0.00321 0.00403 0.00692 Eigenvalues --- 0.00856 0.00956 0.01332 0.01448 0.01655 Eigenvalues --- 0.01805 0.01914 0.02036 0.02072 0.02078 Eigenvalues --- 0.02139 0.02149 0.02169 0.02184 0.02193 Eigenvalues --- 0.02202 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02261 0.02264 0.02280 0.02294 0.02397 Eigenvalues --- 0.02443 0.02500 0.03203 0.04551 0.04774 Eigenvalues --- 0.04892 0.05037 0.05427 0.05544 0.05597 Eigenvalues --- 0.05787 0.05909 0.06438 0.06706 0.07389 Eigenvalues --- 0.07424 0.08507 0.08656 0.09818 0.12696 Eigenvalues --- 0.14908 0.15359 0.15851 0.15881 0.15959 Eigenvalues --- 0.15987 0.16001 0.16002 0.16009 0.16016 Eigenvalues --- 0.16026 0.16070 0.16129 0.16919 0.18099 Eigenvalues --- 0.19080 0.19502 0.20738 0.21630 0.22094 Eigenvalues --- 0.22224 0.22866 0.23078 0.23481 0.23805 Eigenvalues --- 0.24220 0.24554 0.24804 0.24902 0.25010 Eigenvalues --- 0.25104 0.25348 0.25748 0.26235 0.26685 Eigenvalues --- 0.27478 0.28515 0.29536 0.29934 0.30705 Eigenvalues --- 0.32678 0.33547 0.34461 0.34506 0.34546 Eigenvalues --- 0.34669 0.34699 0.34772 0.34980 0.35347 Eigenvalues --- 0.35419 0.35452 0.35479 0.35496 0.35539 Eigenvalues --- 0.35672 0.35900 0.35989 0.36418 0.36984 Eigenvalues --- 0.39673 0.40996 0.41452 0.42112 0.42483 Eigenvalues --- 0.42956 0.43968 0.45501 0.45761 0.46795 Eigenvalues --- 0.46878 0.46956 0.47511 0.47703 0.47852 Eigenvalues --- 0.48087 0.48688 0.49292 0.51243 0.51818 Eigenvalues --- 0.52802 0.54045 0.54359 0.56641 0.59565 Eigenvalues --- 0.62484 0.68180 1.26546 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-3.00863715D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.05762080D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002421 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 0.00000 0.00000 0.00000 0.00000 3.27903 R2 3.23777 -0.00000 0.00000 -0.00000 -0.00000 3.23777 R3 2.55707 0.00000 0.00000 0.00000 0.00000 2.55707 R4 2.53667 -0.00000 0.00000 -0.00000 -0.00000 2.53667 R5 2.64916 0.00000 0.00000 -0.00000 -0.00000 2.64916 R6 1.84578 0.00000 0.00000 0.00000 0.00000 1.84578 R7 2.54818 0.00000 0.00000 0.00000 0.00000 2.54818 R8 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R9 2.72919 -0.00000 0.00000 -0.00000 -0.00000 2.72919 R10 2.49586 0.00000 0.00000 -0.00000 -0.00000 2.49586 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49618 -0.00000 0.00000 -0.00000 -0.00000 2.49618 R13 2.46433 0.00000 0.00000 0.00000 0.00000 2.46433 R14 2.60306 0.00000 0.00000 0.00000 0.00000 2.60306 R15 2.19649 0.00000 0.00000 -0.00000 -0.00000 2.19649 R16 2.04433 -0.00000 0.00000 -0.00000 -0.00000 2.04433 R17 2.04313 -0.00000 0.00000 0.00000 0.00000 2.04313 R18 2.93360 0.00000 0.00000 -0.00000 -0.00000 2.93360 R19 2.06229 0.00000 0.00000 0.00000 0.00000 2.06229 R20 2.06255 0.00000 0.00000 0.00000 0.00000 2.06255 R21 2.95554 0.00000 0.00000 0.00000 0.00000 2.95554 R22 2.87914 0.00000 0.00000 0.00000 0.00000 2.87914 R23 2.89676 -0.00000 0.00000 -0.00000 -0.00000 2.89676 R24 2.84058 0.00000 0.00000 -0.00000 -0.00000 2.84058 R25 2.06661 0.00000 0.00000 -0.00000 -0.00000 2.06661 R26 2.06442 0.00000 0.00000 0.00000 0.00000 2.06442 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59095 -0.00000 0.00000 -0.00000 -0.00000 2.59094 R30 2.04201 -0.00000 0.00000 0.00000 0.00000 2.04201 R31 2.77577 -0.00000 0.00000 -0.00000 -0.00000 2.77577 R32 2.70034 -0.00000 0.00000 -0.00000 -0.00000 2.70034 R33 2.64985 -0.00000 0.00000 -0.00000 -0.00000 2.64985 R34 2.64868 0.00000 0.00000 0.00000 0.00000 2.64868 R35 2.61651 -0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05052 0.00000 0.00000 0.00000 0.00000 2.05052 R37 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R38 2.04967 -0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64725 -0.00000 0.00000 0.00000 0.00000 2.64725 R40 2.61851 -0.00000 0.00000 -0.00000 -0.00000 2.61851 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 2.63625 0.00000 0.00000 0.00000 0.00000 2.63625 R44 2.63798 0.00000 0.00000 0.00000 0.00000 2.63798 R45 2.61936 0.00000 0.00000 0.00000 0.00000 2.61936 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61876 -0.00000 0.00000 -0.00000 -0.00000 2.61876 R48 2.62818 -0.00000 0.00000 -0.00000 -0.00000 2.62818 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61715 -0.00000 0.00000 -0.00000 -0.00000 2.61715 R51 2.04927 -0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56465 0.00000 0.00000 0.00000 0.00000 1.56465 A2 1.85758 -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 0.000137 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.214498D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963929 7.975236 6.692538 2 9 0 -2.001261 10.812193 2.800646 3 9 0 2.380794 9.369815 -0.041607 4 8 0 1.081695 8.427954 4.472778 5 7 0 1.113059 11.199952 5.092891 6 7 0 2.115478 10.928001 5.952822 7 7 0 2.702484 12.609300 4.559576 8 7 0 -0.488442 7.381185 6.490047 9 7 0 3.763519 4.213864 11.973991 10 6 0 3.041952 11.797875 5.593171 11 6 0 1.480419 12.199221 4.271087 12 6 0 -0.110829 10.433496 5.113689 13 6 0 -0.055746 9.193708 4.181045 14 6 0 -1.351870 8.340591 4.376921 15 6 0 -1.362348 7.116074 3.454839 16 6 0 -1.474214 7.892838 5.806629 17 6 0 -2.183560 7.277739 8.049044 18 6 0 -0.863940 7.032997 7.768804 19 6 0 2.979739 4.694531 11.262892 20 6 0 0.123597 6.439555 8.679948 21 6 0 -0.114767 6.363664 10.059696 22 6 0 0.815698 5.790175 10.909671 23 6 0 2.015252 5.284742 10.389202 24 6 0 2.268869 5.362418 9.013680 25 6 0 1.328757 5.935250 8.172199 26 6 0 0.065416 9.648016 2.731834 27 6 0 1.181929 9.294130 1.974005 28 6 0 1.294469 9.726225 0.661789 29 6 0 0.328221 10.510804 0.052517 30 6 0 -0.790360 10.871021 0.796339 31 6 0 -0.900855 10.438656 2.107410 32 1 0 3.995477 11.851802 6.101304 33 1 0 0.834178 12.593240 3.499032 34 1 0 0.907117 7.988418 5.327388 35 1 0 -2.211776 8.973380 4.140052 36 1 0 -2.733602 7.070145 8.955699 37 1 0 -1.028465 6.771480 10.479524 38 1 0 0.624291 5.738298 11.976024 39 1 0 3.197545 4.971596 8.611796 40 1 0 1.519894 5.989470 7.106325 41 1 0 1.956955 8.682332 2.418513 42 1 0 0.450739 10.829931 -0.976322 43 1 0 -1.578962 11.482783 0.372262 44 1 0 -0.940224 11.085493 4.834446 45 1 0 -0.254945 10.108837 6.145724 46 1 0 -0.479318 6.499204 3.636941 47 1 0 -2.254897 6.511465 3.634824 48 1 0 -1.362588 7.423912 2.406344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911403 0.000000 3 F 8.709744 5.418604 0.000000 4 O 4.636741 4.240901 4.791078 0.000000 5 N 5.438703 3.886352 5.596393 2.840686 0.000000 6 N 5.921687 5.186248 6.199316 3.083744 1.348438 7 N 7.624455 5.333727 5.636367 4.485326 2.190196 8 N 2.553808 5.260429 7.406056 2.762323 4.370335 9 N 9.343459 12.685460 13.148017 9.012155 10.157751 10 C 7.203595 5.848398 6.171169 4.056385 2.080486 11 C 6.592246 4.025933 5.235986 3.797647 1.344936 12 C 4.083625 3.011199 5.823804 2.419728 1.444225 13 C 4.031105 2.882711 4.878374 1.401877 2.494510 14 C 2.845049 3.002527 5.874987 2.437019 3.842451 15 C 3.712939 3.807555 5.596034 2.954755 5.048654 16 C 1.735187 4.223310 7.158521 2.932266 4.259155 17 C 1.713355 6.330188 9.522014 4.977405 5.915259 18 C 2.540889 6.344952 8.774482 4.073719 5.332218 19 C 8.184030 11.569173 12.247805 7.977886 9.158270 20 C 3.980067 7.628970 9.473484 4.750996 6.042135 21 C 4.696024 8.720211 10.830563 6.075070 7.040340 22 C 6.069950 9.945462 11.627289 6.961482 7.949154 23 C 6.759905 10.211330 11.208177 6.764272 7.990905 24 C 6.292591 9.302465 9.903029 5.605951 7.126380 25 C 4.977760 7.982931 8.964912 4.467699 6.102930 26 C 5.259497 2.373014 3.623582 2.356324 3.013411 27 C 6.418113 3.622230 2.346423 2.646539 3.655728 28 C 7.587480 4.076257 1.342347 4.031676 4.673269 29 C 7.833086 3.615181 2.350270 4.944157 5.147452 30 C 6.919186 2.342432 3.607214 4.794723 4.710791 31 C 5.598939 1.353145 4.065700 3.683530 3.680831 32 H 7.988157 6.923582 6.819297 4.781732 3.122521 33 H 6.778647 3.420465 5.031761 4.284747 2.135278 34 H 4.104730 4.776693 5.736383 0.976743 3.226662 35 H 2.842043 2.284636 6.223756 3.354869 4.113399 36 H 2.448293 7.240437 10.601748 6.041252 6.839108 37 H 4.419990 8.731487 11.360836 6.578578 7.294745 38 H 6.767159 10.808585 12.676620 7.983870 8.800346 39 H 7.118228 9.742157 9.741294 5.792642 7.451187 40 H 4.921297 7.361798 7.953667 3.615770 5.600764 41 H 6.556095 4.511077 2.589298 2.247397 3.768669 42 H 8.866829 4.503122 2.594367 5.988346 6.116447 43 H 7.359817 2.554423 4.507282 5.764140 5.441627 44 H 4.149890 2.310160 6.143989 3.358791 2.072646 45 H 3.491397 3.838474 6.765821 2.722264 2.042161 46 H 4.205786 4.649471 5.472876 2.618293 5.172280 47 H 3.463375 4.388217 6.570841 3.938013 5.954074 48 H 4.608656 3.470422 4.877696 3.354515 5.254031 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432709 6.421986 0.000000 9 N 9.167887 11.250897 7.627892 0.000000 10 C 1.320751 1.357191 5.724964 9.937441 0.000000 11 C 2.201712 1.320921 5.658062 11.327542 2.085035 12 C 2.430046 3.599429 3.369504 10.037835 3.468639 13 C 3.295631 4.406516 2.967146 10.005780 4.286201 14 C 4.604417 5.890079 2.476140 10.045524 5.721691 15 C 5.732886 6.922343 3.169619 10.357282 6.774185 16 C 4.703135 6.422224 1.304069 8.888479 5.974163 17 C 6.016667 8.029654 2.305341 7.756307 7.332728 18 C 5.229319 7.356200 1.377481 6.858899 6.534021 19 C 8.234072 10.375687 6.482780 1.162331 9.088845 20 C 5.617024 7.854545 2.461083 5.390125 6.837878 21 C 6.532502 8.786136 3.730600 4.829831 7.710082 22 C 7.256516 9.507057 4.874954 3.508159 8.325493 23 C 7.178988 9.386478 5.085958 2.591288 8.153338 24 C 6.353589 8.517297 4.248166 3.509500 7.328890 25 C 5.520157 7.712400 2.867504 4.831651 6.629992 26 C 4.026895 4.366231 4.423737 11.341228 4.654988 27 C 4.401367 4.470752 5.181132 11.509710 4.777739 28 C 5.487563 5.048502 6.530434 12.823737 5.627074 29 C 6.179154 5.509482 7.204390 13.913097 6.302359 30 C 5.919161 5.420657 6.684940 13.783884 6.209289 31 C 4.911713 4.869175 5.359638 12.563990 5.435415 32 H 2.099964 2.150013 6.343742 9.637446 1.081812 33 H 3.230455 2.148390 6.153130 12.272730 3.145201 34 H 3.239205 5.016515 1.915227 8.159879 4.374942 35 H 5.082500 6.127468 3.320759 10.942017 6.139298 36 H 6.885776 8.919595 3.349169 7.712393 8.186272 37 H 6.903048 9.112953 4.071768 5.633644 8.106132 38 H 8.089229 10.321495 5.833798 3.489793 9.127123 39 H 6.612092 8.660259 4.888194 3.492683 7.465546 40 H 5.106308 7.190730 2.519938 5.646308 6.192242 41 H 4.190406 4.534429 4.924463 10.702244 4.578459 42 H 7.126992 6.235598 8.277836 14.915008 7.128082 43 H 6.715603 6.093720 7.445779 14.696238 6.979257 44 H 3.257742 3.958138 4.082525 10.968937 4.115929 45 H 2.515382 4.185040 2.759196 9.212353 3.745356 46 H 5.631209 6.950424 2.986333 9.629685 6.655982 47 H 6.631673 7.912925 3.468296 10.537647 7.735493 48 H 6.078906 6.931773 4.176432 11.319066 6.977635 11 12 13 14 15 11 C 0.000000 12 C 2.521871 0.000000 13 C 3.376539 1.552397 0.000000 14 C 4.787702 2.542295 1.564006 0.000000 15 C 5.880984 3.914509 2.559521 1.532902 0.000000 16 C 5.443591 2.965456 2.519293 1.503169 2.479273 17 C 7.205462 4.782397 4.812478 3.912269 4.669823 18 C 6.664827 4.379521 4.265427 3.667799 4.343456 19 C 10.365986 8.961028 8.922406 8.914774 9.256526 20 C 7.379213 5.359545 5.278035 4.930212 5.474256 21 C 8.372953 6.405196 6.524659 6.142687 6.763632 22 C 9.251407 7.484136 7.590643 7.340286 7.878859 23 C 9.248102 7.672087 7.623009 7.538119 7.927632 24 C 8.357973 6.825593 6.590674 6.593846 6.867443 25 C 7.380990 5.626821 5.335139 5.232166 5.557866 26 C 3.298512 2.514215 1.523578 2.534635 2.995326 27 C 3.715540 3.581480 2.532380 3.619859 3.661986 28 C 4.379192 4.721706 3.806811 4.767106 4.655394 29 C 4.687712 5.080769 4.350507 5.121816 5.094900 30 C 4.358259 4.392346 3.848281 4.420287 4.636208 31 C 3.667636 3.108357 2.562043 3.123455 3.614982 32 H 3.129842 4.455190 5.212030 6.625422 7.624774 33 H 1.081178 2.857385 3.579654 4.861534 5.901358 34 H 4.378962 2.657120 1.921960 2.475972 3.068859 35 H 4.904643 2.737497 2.167646 1.093602 2.154213 36 H 8.124715 5.740393 5.871777 4.948579 5.669384 37 H 8.619720 6.560838 6.817933 6.309395 7.041053 38 H 10.091707 8.347271 8.553597 8.271851 8.857517 39 H 8.604001 7.281101 6.931211 7.069758 7.210105 40 H 6.826503 5.136071 4.615956 4.607000 4.786430 41 H 4.003452 3.821817 2.723782 3.860113 3.813779 42 H 5.520009 6.128684 5.434352 6.172797 6.059307 43 H 5.007388 5.073219 4.697540 5.095315 5.349519 44 H 2.723467 1.091316 2.188169 2.813053 4.223481 45 H 3.300827 1.091453 2.176489 2.731044 4.174187 46 H 6.060768 4.218439 2.781334 2.167862 1.092443 47 H 6.834324 4.708121 3.511275 2.170684 1.092973 48 H 5.862042 4.237242 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735481 6.607681 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719645 3.026245 2.501490 3.716134 1.402242 22 C 5.975444 4.403588 3.772379 2.451178 2.423296 23 C 6.322856 5.203691 4.267625 1.428957 2.798838 24 C 5.540657 4.941974 3.762319 2.451604 2.423591 25 C 4.157490 3.762156 2.485095 3.717191 1.401621 26 C 3.860761 6.240900 5.750921 10.286362 6.758526 27 C 4.869057 7.231766 6.548129 10.520068 7.364668 28 C 6.123421 8.524277 7.900751 11.855018 8.744370 29 C 6.573608 8.983662 8.547366 12.904731 9.541987 30 C 5.868580 8.213063 7.959341 12.724441 9.089802 31 C 4.527047 6.851258 6.606910 11.483764 7.761480 32 H 6.758531 7.930715 7.043818 8.882581 7.136755 33 H 5.722539 7.619967 7.213242 11.281425 8.075559 34 H 2.430956 4.179086 3.163856 7.097581 3.775254 35 H 2.118737 4.261010 4.330079 9.797715 5.699552 36 H 3.489918 1.080586 2.214890 6.603707 2.938924 37 H 4.826187 2.738207 2.728271 4.581821 2.162382 38 H 6.863469 5.067059 4.646696 2.673227 3.406842 39 H 6.182875 5.881435 4.632026 2.674418 3.407154 40 H 3.778453 4.032857 2.685236 4.591847 2.151398 41 H 4.886262 7.128789 6.269240 9.755598 6.899045 42 H 7.638088 10.050613 9.624049 13.922548 10.612539 43 H 6.513910 8.773877 8.661448 13.618662 9.866636 44 H 3.379841 5.136001 5.003898 9.876002 6.124079 45 H 2.551911 3.918839 3.530730 8.121779 4.475401 46 H 2.763980 4.793455 4.183917 8.566040 5.079270 47 H 2.689683 4.480804 4.392783 9.428154 5.578143 48 H 3.434282 5.703983 5.399763 10.234440 6.521949 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426822 1.400862 0.000000 25 C 2.414528 2.788912 2.410298 1.385654 0.000000 26 C 8.032248 9.073196 9.026367 7.917269 6.706582 27 C 8.697554 9.605100 9.358694 8.136143 7.051329 28 C 10.080348 10.988211 10.717688 9.473455 8.413021 29 C 10.841524 11.849041 11.704907 10.515438 9.373687 30 C 10.323879 11.431269 11.449934 10.355109 9.124462 31 C 8.970081 10.101224 10.181089 9.138485 7.876135 32 H 7.917237 8.365089 8.089106 7.319509 6.812165 33 H 9.096726 10.059801 10.113531 9.206219 8.149352 34 H 5.106742 6.000210 5.844637 4.726415 3.533586 35 H 6.800753 8.070076 8.397957 7.541053 6.166345 36 H 2.928519 4.248984 5.272021 5.286248 4.290061 37 H 1.085087 2.132821 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158354 3.409018 3.873519 39 H 3.873716 3.409324 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394009 2.142933 1.084233 41 H 8.249602 9.042500 8.664808 7.390220 6.406715 42 H 11.918936 12.915463 12.742525 11.532538 10.412697 43 H 11.054213 12.213811 12.315566 11.266711 10.003448 44 H 7.090859 8.248152 8.557970 7.779322 6.543231 45 H 5.418962 6.518612 6.814160 6.092889 4.902401 46 H 6.434520 7.421077 7.300056 6.144440 4.914849 47 H 6.773550 7.929200 8.084593 7.121578 5.810540 48 H 7.826556 8.928640 8.928151 7.816274 6.534871 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395957 2.380279 2.723385 2.395500 1.384939 32 H 5.626311 5.611802 6.434426 7.199643 7.211714 33 H 3.139097 3.651132 4.059753 4.058448 3.593008 34 H 3.193686 3.609097 4.993778 5.875527 5.632161 35 H 2.761126 4.038796 4.995883 5.052049 4.099010 36 H 7.294959 8.307921 9.595263 10.023949 9.208584 37 H 8.336531 9.142945 10.512585 11.160001 10.517937 38 H 10.052527 10.629924 12.015183 12.846575 12.382708 39 H 8.139600 8.173571 9.456786 10.591369 10.572983 40 H 5.885291 6.113567 7.452932 8.462786 8.305585 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411441 3.870182 3.380227 2.164331 1.084430 44 H 2.738362 3.986808 4.924686 4.980569 4.046575 45 H 3.459716 4.486824 5.711446 6.134234 5.429872 46 H 3.321291 3.651946 4.734080 5.439959 5.222888 47 H 4.004647 4.723697 5.636632 5.958199 5.404405 48 H 2.663040 3.187350 3.924802 4.234175 3.847353 31 32 33 34 35 31 C 0.000000 32 H 6.474738 0.000000 33 H 3.096641 4.161173 0.000000 34 H 4.431782 5.006260 4.955057 0.000000 35 H 2.827929 7.117711 4.774110 3.479570 0.000000 36 H 7.848879 8.734548 8.544522 5.221370 5.204331 37 H 9.140939 8.379647 9.278448 5.636659 6.814506 38 H 11.036711 9.124263 10.903838 7.024770 8.939323 39 H 9.433592 7.367258 9.477094 5.013443 8.079079 40 H 7.116491 6.442477 7.555961 2.745161 5.623865 41 H 3.368759 5.269161 4.209911 3.169421 4.519594 42 H 3.389588 7.981364 4.825462 6.929591 6.059130 43 H 2.135596 8.002029 4.102810 6.553202 4.570974 44 H 2.802976 5.152989 2.684238 3.639716 2.561259 45 H 4.102921 4.594125 3.789911 2.552692 3.023437 46 H 4.246934 7.399133 6.235509 2.645293 3.062039 47 H 4.425975 8.583117 6.822669 3.878724 2.513591 48 H 3.064513 7.871963 5.722036 3.742022 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306238 0.000000 38 H 4.708676 2.457353 0.000000 39 H 6.300848 4.958543 4.304358 0.000000 40 H 4.762382 4.299319 4.957738 2.473261 0.000000 41 H 8.205808 8.805907 10.089071 7.325666 5.423847 42 H 11.086978 12.243181 13.918266 11.567067 9.481685 43 H 9.720081 11.164953 13.133954 11.536919 9.226430 44 H 6.026936 7.105307 9.057723 8.292721 6.097792 45 H 4.824246 5.524319 7.339419 6.662764 4.587155 46 H 5.804909 6.869981 8.446138 6.371977 4.036496 47 H 5.371499 6.958567 8.857942 7.541258 5.154886 48 H 6.700664 8.106389 9.918053 8.081850 5.697030 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953017 2.522813 0.000000 44 H 4.472758 5.980395 4.525143 0.000000 45 H 4.562841 7.193157 6.080594 1.772827 0.000000 46 H 3.490851 6.395499 6.058334 4.762405 4.401566 47 H 4.892011 6.872575 5.984580 4.908074 4.821360 48 H 3.550090 5.131428 4.545189 4.413757 4.734835 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305668 0.0724291 0.0656209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9869990159 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= 0.000026 0.000005 -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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2018. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2669 38. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2018. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 728 42. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 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 -0.000000122 0.000000103 -0.000000263 2 9 0.000000269 0.000000677 0.000000401 3 9 0.000000175 0.000000830 0.000000130 4 8 -0.000000029 0.000000110 0.000000102 5 7 0.000000467 0.000000055 0.000000609 6 7 0.000000017 -0.000000152 0.000000193 7 7 0.000000572 0.000000087 0.000000713 8 7 -0.000000278 -0.000000053 -0.000000183 9 7 -0.000000419 -0.000001513 -0.000000778 10 6 0.000000270 -0.000000351 0.000000865 11 6 0.000000038 -0.000000123 0.000000702 12 6 0.000000105 0.000000163 0.000000412 13 6 -0.000000034 0.000000283 -0.000000012 14 6 -0.000000028 0.000000441 -0.000000052 15 6 -0.000000062 0.000000520 -0.000000295 16 6 0.000000172 -0.000000012 0.000000006 17 6 -0.000000140 -0.000000320 -0.000000101 18 6 0.000000042 -0.000000274 -0.000000630 19 6 -0.000000445 -0.000001254 -0.000000731 20 6 -0.000000191 -0.000000618 -0.000000375 21 6 -0.000000201 -0.000000834 -0.000000330 22 6 -0.000000256 -0.000001094 -0.000000521 23 6 -0.000000258 -0.000001089 -0.000000622 24 6 -0.000000268 -0.000000830 -0.000000449 25 6 -0.000000274 -0.000000569 -0.000000503 26 6 0.000000107 0.000000522 0.000000189 27 6 -0.000000032 0.000000624 0.000000245 28 6 0.000000161 0.000000759 0.000000342 29 6 0.000000203 0.000001026 0.000000296 30 6 0.000000174 0.000000989 0.000000453 31 6 0.000000293 0.000000625 0.000000516 32 1 0.000000322 -0.000000400 0.000000654 33 1 0.000000379 0.000000335 0.000000720 34 1 -0.000000008 -0.000000003 -0.000000178 35 1 0.000000037 0.000000434 0.000000062 36 1 -0.000000207 -0.000000384 -0.000000251 37 1 -0.000000221 -0.000000837 -0.000000345 38 1 -0.000000305 -0.000001255 -0.000000537 39 1 -0.000000344 -0.000000799 -0.000000650 40 1 -0.000000229 -0.000000378 -0.000000445 41 1 0.000000045 0.000000435 0.000000001 42 1 0.000000243 0.000001199 0.000000400 43 1 0.000000289 0.000001122 0.000000517 44 1 0.000000248 0.000000230 0.000000477 45 1 0.000000167 -0.000000100 0.000000216 46 1 -0.000000195 0.000000408 -0.000000390 47 1 -0.000000172 0.000000555 -0.000000390 48 1 -0.000000074 0.000000710 -0.000000192 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001513 RMS 0.000000485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000254 RMS 0.000000056 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= 4.41D-11 DEPred=-1.21D-11 R=-3.63D+00 Trust test=-3.63D+00 RLast= 8.22D-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 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 0 0 0 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00205 0.00315 0.00336 0.00407 0.00667 Eigenvalues --- 0.00856 0.00950 0.01323 0.01460 0.01657 Eigenvalues --- 0.01805 0.01913 0.02033 0.02072 0.02078 Eigenvalues --- 0.02139 0.02146 0.02168 0.02184 0.02193 Eigenvalues --- 0.02202 0.02211 0.02219 0.02236 0.02241 Eigenvalues --- 0.02260 0.02264 0.02281 0.02294 0.02391 Eigenvalues --- 0.02446 0.02501 0.03198 0.04548 0.04775 Eigenvalues --- 0.04856 0.05044 0.05414 0.05533 0.05594 Eigenvalues --- 0.05767 0.05906 0.06416 0.06709 0.07385 Eigenvalues --- 0.07422 0.08512 0.08656 0.09821 0.12705 Eigenvalues --- 0.14885 0.15354 0.15794 0.15884 0.15958 Eigenvalues --- 0.15988 0.16001 0.16002 0.16009 0.16017 Eigenvalues --- 0.16026 0.16068 0.16131 0.16924 0.17926 Eigenvalues --- 0.19083 0.19496 0.20798 0.21503 0.22070 Eigenvalues --- 0.22192 0.22865 0.23083 0.23483 0.23808 Eigenvalues --- 0.24227 0.24521 0.24799 0.24903 0.25010 Eigenvalues --- 0.25105 0.25355 0.25750 0.26251 0.26700 Eigenvalues --- 0.27495 0.28531 0.29536 0.29959 0.30711 Eigenvalues --- 0.32665 0.33517 0.34461 0.34499 0.34547 Eigenvalues --- 0.34659 0.34693 0.34780 0.34993 0.35347 Eigenvalues --- 0.35419 0.35451 0.35479 0.35496 0.35540 Eigenvalues --- 0.35673 0.35899 0.35988 0.36405 0.36932 Eigenvalues --- 0.39643 0.40919 0.41474 0.42100 0.42488 Eigenvalues --- 0.42997 0.43823 0.45506 0.45841 0.46806 Eigenvalues --- 0.46879 0.46947 0.47388 0.47691 0.47856 Eigenvalues --- 0.48080 0.48647 0.49389 0.51136 0.51822 Eigenvalues --- 0.52810 0.54048 0.54352 0.56627 0.59593 Eigenvalues --- 0.62561 0.68140 1.26513 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-5.37484307D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.04847250D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003105 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 -0.00000 0.00000 -0.00000 -0.00000 3.27903 R2 3.23777 0.00000 0.00000 0.00000 0.00000 3.23777 R3 2.55707 -0.00000 0.00000 -0.00000 -0.00000 2.55707 R4 2.53667 0.00000 0.00000 0.00000 0.00000 2.53667 R5 2.64916 0.00000 0.00000 0.00000 0.00000 2.64916 R6 1.84578 -0.00000 0.00000 -0.00000 -0.00000 1.84578 R7 2.54818 -0.00000 0.00000 -0.00000 -0.00000 2.54818 R8 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R9 2.72919 0.00000 0.00000 0.00000 0.00000 2.72919 R10 2.49586 -0.00000 0.00000 0.00000 0.00000 2.49586 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49618 0.00000 0.00000 0.00000 0.00000 2.49618 R13 2.46433 -0.00000 0.00000 -0.00000 -0.00000 2.46433 R14 2.60306 -0.00000 0.00000 -0.00000 -0.00000 2.60306 R15 2.19649 0.00000 0.00000 0.00000 0.00000 2.19649 R16 2.04433 0.00000 0.00000 0.00000 0.00000 2.04433 R17 2.04313 0.00000 0.00000 -0.00000 -0.00000 2.04313 R18 2.93360 -0.00000 0.00000 0.00000 0.00000 2.93361 R19 2.06229 -0.00000 0.00000 -0.00000 -0.00000 2.06229 R20 2.06255 -0.00000 0.00000 -0.00000 -0.00000 2.06255 R21 2.95554 -0.00000 0.00000 -0.00000 -0.00000 2.95554 R22 2.87914 -0.00000 0.00000 -0.00000 -0.00000 2.87914 R23 2.89676 0.00000 0.00000 0.00000 0.00000 2.89677 R24 2.84058 -0.00000 0.00000 0.00000 0.00000 2.84058 R25 2.06661 -0.00000 0.00000 0.00000 0.00000 2.06661 R26 2.06442 -0.00000 0.00000 -0.00000 -0.00000 2.06442 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06500 -0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59094 0.00000 0.00000 0.00000 0.00000 2.59095 R30 2.04201 0.00000 0.00000 -0.00000 -0.00000 2.04201 R31 2.77577 0.00000 0.00000 0.00000 0.00000 2.77577 R32 2.70034 -0.00000 0.00000 -0.00000 -0.00000 2.70034 R33 2.64985 0.00000 0.00000 0.00000 0.00000 2.64985 R34 2.64868 -0.00000 0.00000 -0.00000 -0.00000 2.64868 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05052 0.00000 0.00000 -0.00000 -0.00000 2.05052 R37 2.64918 -0.00000 0.00000 0.00000 0.00000 2.64918 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64725 -0.00000 0.00000 -0.00000 -0.00000 2.64725 R40 2.61851 0.00000 0.00000 0.00000 0.00000 2.61851 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 2.63625 -0.00000 0.00000 -0.00000 -0.00000 2.63625 R44 2.63798 -0.00000 0.00000 -0.00000 -0.00000 2.63797 R45 2.61936 -0.00000 0.00000 -0.00000 -0.00000 2.61936 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61876 0.00000 0.00000 0.00000 0.00000 2.61876 R48 2.62818 0.00000 0.00000 0.00000 0.00000 2.62818 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61715 0.00000 0.00000 0.00000 0.00000 2.61716 R51 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56465 -0.00000 0.00000 -0.00000 -0.00000 1.56465 A2 1.85758 0.00000 0.00000 0.00000 0.00000 1.85758 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.11036 -0.00000 0.00000 -0.00000 -0.00000 2.11036 A5 2.25826 0.00000 0.00000 0.00000 0.00000 2.25826 A6 1.78747 0.00000 0.00000 0.00000 0.00000 1.78747 A7 1.78454 -0.00000 0.00000 0.00000 0.00000 1.78454 A8 1.96018 0.00000 0.00000 0.00000 0.00000 1.96018 A9 2.01053 -0.00000 0.00000 -0.00000 -0.00000 2.01053 A10 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A11 2.15121 0.00000 0.00000 0.00000 0.00000 2.15121 A12 1.92827 -0.00000 0.00000 -0.00000 -0.00000 1.92827 A13 2.14580 0.00000 0.00000 0.00000 0.00000 2.14580 A14 2.20906 -0.00000 0.00000 0.00000 0.00000 2.20906 A15 1.96613 -0.00000 0.00000 -0.00000 -0.00000 1.96613 A16 1.90001 0.00000 0.00000 0.00000 0.00000 1.90001 A17 1.85811 0.00000 0.00000 -0.00000 -0.00000 1.85811 A18 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A19 1.91261 0.00000 0.00000 -0.00000 -0.00000 1.91261 A20 1.89580 0.00000 0.00000 0.00000 0.00000 1.89580 A21 1.91772 -0.00000 0.00000 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-0.00000 -0.00000 0.01441 D103 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D104 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D105 -0.01260 0.00000 0.00000 -0.00000 -0.00000 -0.01260 D106 3.12606 0.00000 0.00000 0.00000 0.00000 3.12607 D107 -3.13848 0.00000 0.00000 -0.00000 -0.00000 -3.13848 D108 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D109 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D110 -0.00037 0.00000 0.00000 -0.00000 -0.00000 -0.00037 D111 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D112 -3.14090 -0.00000 0.00000 -0.00000 -0.00000 -3.14090 D113 -3.14117 -0.00000 0.00000 0.00000 0.00000 -3.14117 D114 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D115 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D116 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D117 0.00007 -0.00000 0.00000 -0.00000 -0.00000 0.00007 D118 -3.14079 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D119 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D120 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D121 3.13842 0.00000 0.00000 0.00000 0.00000 3.13842 D122 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 D123 -0.00389 -0.00000 0.00000 0.00000 0.00000 -0.00389 D124 3.14058 -0.00000 0.00000 -0.00000 -0.00000 3.14058 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 0.000031 0.000004 NO Predicted change in Energy=-2.043452D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963932 7.975229 6.692537 2 9 0 -2.001260 10.812203 2.800649 3 9 0 2.380776 9.369795 -0.041619 4 8 0 1.081693 8.427959 4.472776 5 7 0 1.113071 11.199950 5.092886 6 7 0 2.115474 10.928006 5.952838 7 7 0 2.702516 12.609275 4.559572 8 7 0 -0.488439 7.381198 6.490052 9 7 0 3.763522 4.213871 11.973995 10 6 0 3.041961 11.797866 5.593188 11 6 0 1.480453 12.199200 4.271069 12 6 0 -0.110825 10.433506 5.113684 13 6 0 -0.055748 9.193714 4.181043 14 6 0 -1.351873 8.340602 4.376926 15 6 0 -1.362360 7.116084 3.454844 16 6 0 -1.474213 7.892847 5.806634 17 6 0 -2.183562 7.277730 8.049042 18 6 0 -0.863940 7.032998 7.768805 19 6 0 2.979742 4.694537 11.262895 20 6 0 0.123598 6.439557 8.679950 21 6 0 -0.114790 6.363616 10.059692 22 6 0 0.815676 5.790128 10.909667 23 6 0 2.015255 5.284747 10.389205 24 6 0 2.268896 5.362473 9.013690 25 6 0 1.328782 5.935302 8.172209 26 6 0 0.065411 9.648017 2.731831 27 6 0 1.181919 9.294122 1.973999 28 6 0 1.294456 9.726212 0.661781 29 6 0 0.328208 10.510793 0.052510 30 6 0 -0.790368 10.871019 0.796336 31 6 0 -0.900858 10.438659 2.107409 32 1 0 3.995478 11.851795 6.101334 33 1 0 0.834227 12.593209 3.498996 34 1 0 0.907116 7.988426 5.327387 35 1 0 -2.211779 8.973392 4.140061 36 1 0 -2.733607 7.070130 8.955695 37 1 0 -1.028509 6.771390 10.479515 38 1 0 0.624250 5.738212 11.976014 39 1 0 3.197590 4.971691 8.611811 40 1 0 1.519938 5.989560 7.106340 41 1 0 1.956945 8.682322 2.418504 42 1 0 0.450723 10.829916 -0.976331 43 1 0 -1.578969 11.482783 0.372260 44 1 0 -0.940214 11.085508 4.834438 45 1 0 -0.254943 10.108849 6.145719 46 1 0 -0.479333 6.499208 3.636944 47 1 0 -2.254912 6.511481 3.634832 48 1 0 -1.362602 7.423921 2.406349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911410 0.000000 3 F 8.709740 5.418604 0.000000 4 O 4.636742 4.240899 4.791079 0.000000 5 N 5.438718 3.886355 5.596399 2.840678 0.000000 6 N 5.921690 5.186252 6.199348 3.083751 1.348437 7 N 7.624471 5.333740 5.636373 4.485310 2.190196 8 N 2.553808 5.260430 7.406054 2.762323 4.370329 9 N 9.343460 12.685463 13.148023 9.012160 10.157748 10 C 7.203601 5.848408 6.171202 4.056383 2.080486 11 C 6.592267 4.025943 5.235971 3.797625 1.344936 12 C 4.083641 3.011194 5.823805 2.419727 1.444226 13 C 4.031109 2.882709 4.878374 1.401878 2.494509 14 C 2.845046 3.002526 5.874984 2.437019 3.842450 15 C 3.712927 3.807553 5.596028 2.954759 5.048654 16 C 1.735187 4.223312 7.158517 2.932264 4.259155 17 C 1.713355 6.330195 9.522012 4.977408 5.915273 18 C 2.540889 6.344956 8.774481 4.073722 5.332223 19 C 8.184031 11.569176 12.247809 7.977891 9.158268 20 C 3.980068 7.628974 9.473485 4.751000 6.042138 21 C 4.696023 8.720229 10.830579 6.075089 7.040378 22 C 6.069949 9.945478 11.627304 6.961499 7.949185 23 C 6.759907 10.211334 11.208180 6.764277 7.990904 24 C 6.292593 9.302455 9.903018 5.605940 7.126344 25 C 4.977763 7.982919 8.964898 4.467684 6.102891 26 C 5.259499 2.373014 3.623582 2.356324 3.013415 27 C 6.418112 3.622230 2.346423 2.646539 3.655731 28 C 7.587478 4.076257 1.342347 4.031676 4.673274 29 C 7.833086 3.615181 2.350271 4.944157 5.147459 30 C 6.919188 2.342432 3.607214 4.794723 4.710798 31 C 5.598943 1.353145 4.065700 3.683529 3.680835 32 H 7.988158 6.923593 6.819344 4.781736 3.122521 33 H 6.778676 3.420477 5.031716 4.284716 2.135277 34 H 4.104731 4.776691 5.736382 0.976743 3.226653 35 H 2.842041 2.284638 6.223756 3.354870 4.113400 36 H 2.448293 7.240444 10.601746 6.041256 6.839125 37 H 4.419988 8.731518 11.360862 6.578608 7.294812 38 H 6.767158 10.808609 12.676643 7.983895 8.800397 39 H 7.118231 9.742137 9.741271 5.792618 7.451125 40 H 4.921301 7.361773 7.953638 3.615731 5.600688 41 H 6.556093 4.511076 2.589297 2.247398 3.768672 42 H 8.866828 4.503122 2.594368 5.988346 6.116455 43 H 7.359820 2.554423 4.507282 5.764139 5.441634 44 H 4.149916 2.310155 6.143987 3.358790 2.072648 45 H 3.491413 3.838467 6.765823 2.722265 2.042161 46 H 4.205772 4.649470 5.472871 2.618301 5.172281 47 H 3.463355 4.388213 6.570834 3.938017 5.954072 48 H 4.608645 3.470419 4.877689 3.354518 5.254030 6 7 8 9 10 6 N 0.000000 7 N 2.261078 0.000000 8 N 4.432698 6.421973 0.000000 9 N 9.167879 11.250876 7.627894 0.000000 10 C 1.320751 1.357191 5.724950 9.937421 0.000000 11 C 2.201712 1.320922 5.658053 11.327531 2.085036 12 C 2.430044 3.599430 3.369506 10.037843 3.468639 13 C 3.295638 4.406513 2.967147 10.005786 4.286206 14 C 4.604417 5.890077 2.476142 10.045528 5.721691 15 C 5.732893 6.922340 3.169623 10.357289 6.774189 16 C 4.703128 6.422221 1.304069 8.888480 5.974157 17 C 6.016669 8.029666 2.305341 7.756307 7.332731 18 C 5.229314 7.356198 1.377481 6.858899 6.534014 19 C 8.234063 10.375668 6.482782 1.162331 9.088825 20 C 5.617018 7.854538 2.461083 5.390125 6.837867 21 C 6.532532 8.786170 3.730605 4.829831 7.710111 22 C 7.256542 9.507083 4.874958 3.508158 8.325515 23 C 7.178980 9.386461 5.085959 2.591288 8.153320 24 C 6.353543 8.517238 4.248164 3.509501 7.328831 25 C 5.520107 7.712342 2.867501 4.831652 6.629932 26 C 4.026912 4.366235 4.423737 11.341233 4.655004 27 C 4.401393 4.470753 5.181130 11.509715 4.777762 28 C 5.487592 5.048510 6.530432 12.823742 5.627103 29 C 6.179179 5.509498 7.204390 13.913102 6.302390 30 C 5.919179 5.420674 6.684939 13.783889 6.209313 31 C 4.911725 4.869187 5.359638 12.563994 5.435432 32 H 2.099965 2.150014 6.343726 9.637418 1.081812 33 H 3.230454 2.148390 6.153123 12.272721 3.145202 34 H 3.239205 5.016497 1.915226 8.159884 4.374934 35 H 5.082499 6.127473 3.320759 10.942019 6.139300 36 H 6.885778 8.919611 3.349170 7.712395 8.186277 37 H 6.903107 9.113023 4.071776 5.633643 8.106194 38 H 8.089275 10.321547 5.833804 3.489792 9.127169 39 H 6.612019 8.660164 4.888190 3.492685 7.465452 40 H 5.106220 7.190629 2.519930 5.646308 6.192141 41 H 4.190434 4.534424 4.924462 10.702251 4.578481 42 H 7.127019 6.235616 8.277835 14.915014 7.128115 43 H 6.715619 6.093740 7.445780 14.696242 6.979280 44 H 3.257737 3.958143 4.082533 10.968947 4.115928 45 H 2.515372 4.185040 2.759197 9.212363 3.745349 46 H 5.631220 6.950419 2.986338 9.629694 6.655988 47 H 6.631676 7.912922 3.468301 10.537656 7.735496 48 H 6.078915 6.931771 4.176436 11.319074 6.977644 11 12 13 14 15 11 C 0.000000 12 C 2.521872 0.000000 13 C 3.376531 1.552397 0.000000 14 C 4.787699 2.542295 1.564005 0.000000 15 C 5.880976 3.914509 2.559521 1.532902 0.000000 16 C 5.443591 2.965460 2.519294 1.503169 2.479272 17 C 7.205481 4.782415 4.812484 3.912268 4.669814 18 C 6.664831 4.379532 4.265431 3.667799 4.343454 19 C 10.365976 8.961036 8.922411 8.914777 9.256533 20 C 7.379213 5.359556 5.278041 4.930214 5.474258 21 C 8.372992 6.405233 6.524680 6.142693 6.763627 22 C 9.251438 7.484168 7.590662 7.340292 7.878857 23 C 9.248095 7.672095 7.623014 7.538123 7.927638 24 C 8.357927 6.825577 6.590665 6.593846 6.867456 25 C 7.380943 5.626800 5.335127 5.232165 5.557880 26 C 3.298505 2.514215 1.523577 2.534633 2.995324 27 C 3.715526 3.581481 2.532380 3.619857 3.661982 28 C 4.379181 4.721707 3.806811 4.767103 4.655388 29 C 4.687710 5.080768 4.350506 5.121814 5.094894 30 C 4.358263 4.392345 3.848280 4.420285 4.636203 31 C 3.667639 3.108355 2.562042 3.123454 3.614979 32 H 3.129842 4.455190 5.212038 6.625423 7.624782 33 H 1.081178 2.857386 3.579638 4.861529 5.901343 34 H 4.378943 2.657120 1.921960 2.475972 3.068863 35 H 4.904648 2.737496 2.167646 1.093602 2.154212 36 H 8.124738 5.740412 5.871783 4.948577 5.669374 37 H 8.619792 6.560898 6.817967 6.309405 7.041043 38 H 10.091761 8.347317 8.553623 8.271859 8.857511 39 H 8.603923 7.281066 6.931190 7.069755 7.210124 40 H 6.826416 5.136022 4.615924 4.606995 4.786453 41 H 4.003433 3.821820 2.723784 3.860112 3.813776 42 H 5.520009 6.128684 5.434352 6.172795 6.059301 43 H 5.007397 5.073217 4.697538 5.095314 5.349514 44 H 2.723475 1.091316 2.188170 2.813058 4.223485 45 H 3.300830 1.091452 2.176488 2.731041 4.174186 46 H 6.060758 4.218443 2.781336 2.167863 1.092443 47 H 6.834318 4.708121 3.511274 2.170683 1.092973 48 H 5.862033 4.237241 2.826584 2.173383 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735482 6.607681 5.696574 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719648 3.026241 2.501491 3.716134 1.402242 22 C 5.975447 4.403585 3.772379 2.451177 2.423296 23 C 6.322857 5.203692 4.267626 1.428957 2.798839 24 C 5.540656 4.941978 3.762320 2.451604 2.423591 25 C 4.157488 3.762160 2.485095 3.717191 1.401621 26 C 3.860761 6.240903 5.750924 10.286367 6.758530 27 C 4.869055 7.231767 6.548129 10.520073 7.364670 28 C 6.123419 8.524277 7.900750 11.855022 8.744372 29 C 6.573607 8.983664 8.547367 12.904736 9.541989 30 C 5.868580 8.213066 7.959343 12.724445 9.089805 31 C 4.527047 6.851263 6.606912 11.483768 7.761484 32 H 6.758523 7.930711 7.043806 8.882554 7.136738 33 H 5.722542 7.619993 7.213250 11.281417 8.075563 34 H 2.430954 4.179089 3.163859 7.097587 3.775258 35 H 2.118737 4.261009 4.330079 9.797716 5.699553 36 H 3.489917 1.080586 2.214891 6.603709 2.938925 37 H 4.826193 2.738198 2.728273 4.581820 2.162382 38 H 6.863473 5.067054 4.646697 2.673226 3.406842 39 H 6.182873 5.881439 4.632027 2.674419 3.407154 40 H 3.778449 4.032863 2.685237 4.591847 2.151397 41 H 4.886260 7.128789 6.269240 9.755603 6.899048 42 H 7.638086 10.050614 9.624049 13.922552 10.612541 43 H 6.513910 8.773881 8.661451 13.618666 9.866640 44 H 3.379853 5.136027 5.003915 9.876012 6.124094 45 H 2.551913 3.918858 3.530743 8.121789 4.475414 46 H 2.763977 4.793444 4.183914 8.566048 5.079272 47 H 2.689682 4.480790 4.392780 9.428161 5.578145 48 H 3.434281 5.703975 5.399762 10.234447 6.521951 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426821 1.400862 0.000000 25 C 2.414527 2.788911 2.410298 1.385655 0.000000 26 C 8.032266 9.073213 9.026372 7.917259 6.706569 27 C 8.697571 9.605116 9.358698 8.136132 7.051316 28 C 10.080364 10.988227 10.717692 9.473444 8.413008 29 C 10.841541 11.849057 11.704911 10.515428 9.373675 30 C 10.323897 11.431285 11.449938 10.355100 9.124451 31 C 8.970099 10.101241 10.181093 9.138475 7.876123 32 H 7.917260 8.365106 8.089081 7.319440 6.812098 33 H 9.096768 10.059835 10.113526 9.206176 8.149309 34 H 5.106761 6.000226 5.844642 4.726405 3.533572 35 H 6.800759 8.070081 8.397958 7.541051 6.166342 36 H 2.928510 4.248979 5.272023 5.286255 4.290069 37 H 1.085087 2.132820 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158354 3.409018 3.873518 39 H 3.873716 3.409324 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394009 2.142933 1.084233 41 H 8.249620 9.042517 8.664813 7.390209 6.406702 42 H 11.918953 12.915479 12.742529 11.532529 10.412686 43 H 11.054231 12.213827 12.315570 11.266702 10.003438 44 H 7.090900 8.248188 8.557982 7.779310 6.543216 45 H 5.419003 6.518648 6.814171 6.092874 4.902381 46 H 6.434514 7.421074 7.300063 6.144456 4.914866 47 H 6.773537 7.929191 8.084599 7.121599 5.810562 48 H 7.826554 8.928639 8.928156 7.816285 6.534882 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395956 2.380278 2.723385 2.395500 1.384939 32 H 5.626332 5.611835 6.434466 7.199682 7.211743 33 H 3.139073 3.651093 4.059713 4.058421 3.592996 34 H 3.193685 3.609096 4.993777 5.875526 5.632159 35 H 2.761127 4.038797 4.995883 5.052050 4.099012 36 H 7.294963 8.307922 9.595263 10.023950 9.208587 37 H 8.336561 9.142974 10.512613 11.160029 10.517967 38 H 10.052552 10.629949 12.015207 12.846600 12.382732 39 H 8.139579 8.173548 9.456763 10.591348 10.572962 40 H 5.885260 6.113536 7.452902 8.462759 8.305559 41 H 2.146774 1.082843 2.148179 3.404999 3.869050 42 H 3.910987 3.405548 2.147897 1.084142 2.164335 43 H 3.411440 3.870182 3.380227 2.164331 1.084429 44 H 2.738361 3.986806 4.924683 4.980565 4.046570 45 H 3.459715 4.486825 5.711447 6.134234 5.429869 46 H 3.321291 3.651943 4.734076 5.439954 5.222885 47 H 4.004644 4.723693 5.636625 5.958192 5.404399 48 H 2.663036 3.187345 3.924795 4.234168 3.847347 31 32 33 34 35 31 C 0.000000 32 H 6.474759 0.000000 33 H 3.096631 4.161173 0.000000 34 H 4.431780 5.006255 4.955033 0.000000 35 H 2.827931 7.117713 4.774117 3.479570 0.000000 36 H 7.848884 8.734545 8.544554 5.221374 5.204329 37 H 9.140969 8.379703 9.278524 5.636687 6.814515 38 H 11.036736 9.124305 10.903895 7.024793 8.939329 39 H 9.433571 7.367153 9.477019 5.013422 8.079074 40 H 7.116464 6.442370 7.555879 2.745121 5.623858 41 H 3.368759 5.269195 4.209869 3.169421 4.519595 42 H 3.389588 7.981408 4.825436 6.929590 6.059131 43 H 2.135596 8.002057 4.102809 6.553200 4.570975 44 H 2.802972 5.152987 2.684252 3.639718 2.561264 45 H 4.102917 4.594117 3.789918 2.552693 3.023431 46 H 4.246932 7.399145 6.235489 2.645300 3.062039 47 H 4.425971 8.583121 6.822658 3.878728 2.513588 48 H 3.064509 7.871976 5.722017 3.742025 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306216 0.000000 38 H 4.708666 2.457352 0.000000 39 H 6.300858 4.958543 4.304358 0.000000 40 H 4.762394 4.299319 4.957737 2.473260 0.000000 41 H 8.205809 8.805935 10.089096 7.325642 5.423813 42 H 11.086978 12.243209 13.918291 11.567046 9.481658 43 H 9.720085 11.164983 13.133978 11.536899 9.226406 44 H 6.026963 7.105372 9.057772 8.292691 6.097752 45 H 4.824267 5.524385 7.339468 6.662731 4.587106 46 H 5.804896 6.869968 8.446130 6.372000 4.036526 47 H 5.371482 6.958542 8.857925 7.541290 5.154926 48 H 6.700654 8.106382 9.918049 8.081866 5.697048 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953017 2.522812 0.000000 44 H 4.472758 5.980391 4.525137 0.000000 45 H 4.562845 7.193156 6.080589 1.772827 0.000000 46 H 3.490849 6.395493 6.058331 4.762411 4.401570 47 H 4.892008 6.872567 5.984574 4.908077 4.821358 48 H 3.550086 5.131420 4.545183 4.413757 4.734833 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305668 0.0724292 0.0656208 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9868235305 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= -0.000028 -0.000007 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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1486. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 3009 2537. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1486. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3112 1481. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 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 -0.000000040 0.000000150 2 9 0.000000172 0.000000710 0.000000376 3 9 0.000000043 0.000000892 0.000000203 4 8 0.000000093 0.000000166 -0.000000446 5 7 -0.000000059 -0.000000117 0.000000438 6 7 0.000000349 -0.000000167 0.000000898 7 7 0.000000114 -0.000000085 0.000000782 8 7 -0.000000002 -0.000000103 -0.000000393 9 7 -0.000000465 -0.000001478 -0.000000819 10 6 0.000000290 -0.000000395 0.000000302 11 6 0.000000526 0.000000346 0.000000768 12 6 0.000000478 0.000000016 0.000000187 13 6 0.000000255 0.000000464 0.000000265 14 6 0.000000066 0.000000029 -0.000000048 15 6 -0.000000195 0.000000540 -0.000000195 16 6 -0.000000359 0.000000118 -0.000000247 17 6 -0.000000134 -0.000000108 -0.000000510 18 6 -0.000000314 -0.000000494 0.000000271 19 6 -0.000000296 -0.000001352 -0.000000658 20 6 -0.000000210 -0.000000503 -0.000000498 21 6 -0.000000260 -0.000000795 -0.000000537 22 6 -0.000000189 -0.000001048 -0.000000566 23 6 -0.000000365 -0.000001057 -0.000000450 24 6 -0.000000448 -0.000000775 -0.000000705 25 6 -0.000000188 -0.000000611 -0.000000423 26 6 0.000000218 0.000000506 0.000000166 27 6 0.000000232 0.000000490 0.000000089 28 6 0.000000054 0.000000870 0.000000085 29 6 0.000000315 0.000000990 0.000000423 30 6 0.000000269 0.000000926 0.000000495 31 6 -0.000000034 0.000000890 0.000000063 32 1 0.000000242 -0.000000443 0.000000643 33 1 0.000000362 0.000000358 0.000000810 34 1 -0.000000141 -0.000000182 0.000000324 35 1 0.000000094 0.000000551 0.000000066 36 1 -0.000000103 -0.000000427 -0.000000309 37 1 -0.000000172 -0.000000793 -0.000000315 38 1 -0.000000285 -0.000001218 -0.000000502 39 1 -0.000000314 -0.000000865 -0.000000623 40 1 -0.000000223 -0.000000457 -0.000000488 41 1 0.000000001 0.000000444 0.000000110 42 1 0.000000260 0.000001174 0.000000469 43 1 0.000000287 0.000001105 0.000000543 44 1 0.000000220 0.000000222 0.000000463 45 1 0.000000065 -0.000000016 0.000000401 46 1 -0.000000103 0.000000448 -0.000000381 47 1 -0.000000137 0.000000550 -0.000000420 48 1 -0.000000059 0.000000722 -0.000000257 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001478 RMS 0.000000496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000455 RMS 0.000000084 Search for a local minimum. Step number 96 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 96 DE= -4.41D-11 DEPred=-2.04D-11 R= 2.16D+00 Trust test= 2.16D+00 RLast= 1.00D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 0 0 0 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00207 0.00300 0.00323 0.00405 0.00693 Eigenvalues --- 0.00855 0.00957 0.01341 0.01447 0.01656 Eigenvalues --- 0.01805 0.01914 0.02035 0.02072 0.02078 Eigenvalues --- 0.02139 0.02149 0.02169 0.02184 0.02193 Eigenvalues --- 0.02202 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02261 0.02265 0.02280 0.02294 0.02400 Eigenvalues --- 0.02445 0.02500 0.03201 0.04553 0.04772 Eigenvalues --- 0.04899 0.05037 0.05427 0.05545 0.05596 Eigenvalues --- 0.05785 0.05912 0.06447 0.06704 0.07392 Eigenvalues --- 0.07427 0.08506 0.08653 0.09817 0.12692 Eigenvalues --- 0.14893 0.15358 0.15848 0.15884 0.15959 Eigenvalues --- 0.15987 0.16001 0.16002 0.16009 0.16018 Eigenvalues --- 0.16028 0.16071 0.16129 0.16919 0.18121 Eigenvalues --- 0.19064 0.19502 0.20733 0.21646 0.22096 Eigenvalues --- 0.22230 0.22867 0.23075 0.23480 0.23804 Eigenvalues --- 0.24214 0.24553 0.24804 0.24901 0.25010 Eigenvalues --- 0.25105 0.25352 0.25748 0.26244 0.26683 Eigenvalues --- 0.27461 0.28535 0.29537 0.29930 0.30707 Eigenvalues --- 0.32695 0.33558 0.34461 0.34504 0.34544 Eigenvalues --- 0.34661 0.34696 0.34773 0.34987 0.35348 Eigenvalues --- 0.35418 0.35450 0.35479 0.35496 0.35540 Eigenvalues --- 0.35673 0.35898 0.35991 0.36412 0.37002 Eigenvalues --- 0.39673 0.40943 0.41463 0.42096 0.42493 Eigenvalues --- 0.42967 0.43968 0.45503 0.45780 0.46793 Eigenvalues --- 0.46869 0.46953 0.47534 0.47698 0.47898 Eigenvalues --- 0.48084 0.48703 0.49278 0.51192 0.51811 Eigenvalues --- 0.52777 0.54049 0.54360 0.56645 0.59565 Eigenvalues --- 0.62498 0.68186 1.26516 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-1.03301765D-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= 2.07352006D-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 3.27903 0.00000 0.00000 0.00000 0.00000 3.27903 R2 3.23777 -0.00000 0.00000 -0.00000 -0.00000 3.23777 R3 2.55707 0.00000 0.00000 0.00000 0.00000 2.55707 R4 2.53667 -0.00000 0.00000 -0.00000 -0.00000 2.53667 R5 2.64916 0.00000 0.00000 -0.00000 -0.00000 2.64916 R6 1.84578 0.00000 0.00000 0.00000 0.00000 1.84578 R7 2.54818 0.00000 0.00000 0.00000 0.00000 2.54818 R8 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R9 2.72919 -0.00000 0.00000 -0.00000 -0.00000 2.72919 R10 2.49586 -0.00000 0.00000 -0.00000 -0.00000 2.49586 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49618 -0.00000 0.00000 -0.00000 -0.00000 2.49618 R13 2.46433 0.00000 0.00000 0.00000 0.00000 2.46433 R14 2.60306 0.00000 0.00000 0.00000 0.00000 2.60306 R15 2.19649 -0.00000 0.00000 -0.00000 -0.00000 2.19649 R16 2.04433 -0.00000 0.00000 -0.00000 -0.00000 2.04433 R17 2.04313 -0.00000 0.00000 0.00000 0.00000 2.04313 R18 2.93361 0.00000 0.00000 -0.00000 -0.00000 2.93360 R19 2.06229 0.00000 0.00000 0.00000 0.00000 2.06229 R20 2.06255 0.00000 0.00000 0.00000 0.00000 2.06255 R21 2.95554 0.00000 0.00000 0.00000 0.00000 2.95554 R22 2.87914 0.00000 0.00000 0.00000 0.00000 2.87914 R23 2.89677 -0.00000 0.00000 -0.00000 -0.00000 2.89676 R24 2.84058 0.00000 0.00000 -0.00000 -0.00000 2.84058 R25 2.06661 0.00000 0.00000 -0.00000 -0.00000 2.06661 R26 2.06442 0.00000 0.00000 0.00000 0.00000 2.06442 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59095 -0.00000 0.00000 -0.00000 -0.00000 2.59094 R30 2.04201 -0.00000 0.00000 0.00000 0.00000 2.04201 R31 2.77577 -0.00000 0.00000 -0.00000 -0.00000 2.77577 R32 2.70034 0.00000 0.00000 0.00000 0.00000 2.70034 R33 2.64985 -0.00000 0.00000 -0.00000 -0.00000 2.64985 R34 2.64868 0.00000 0.00000 0.00000 0.00000 2.64868 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05052 0.00000 0.00000 0.00000 0.00000 2.05052 R37 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64725 0.00000 0.00000 0.00000 0.00000 2.64725 R40 2.61851 -0.00000 0.00000 -0.00000 -0.00000 2.61851 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 2.63625 0.00000 0.00000 0.00000 0.00000 2.63625 R44 2.63797 0.00000 0.00000 0.00000 0.00000 2.63798 R45 2.61936 0.00000 0.00000 0.00000 0.00000 2.61936 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61876 -0.00000 0.00000 -0.00000 -0.00000 2.61876 R48 2.62818 -0.00000 0.00000 -0.00000 -0.00000 2.62818 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61716 -0.00000 0.00000 -0.00000 -0.00000 2.61715 R51 2.04927 -0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56465 0.00000 0.00000 0.00000 0.00000 1.56465 A2 1.85758 -0.00000 0.00000 -0.00000 -0.00000 1.85758 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.11036 0.00000 0.00000 0.00000 0.00000 2.11036 A5 2.25826 -0.00000 0.00000 -0.00000 -0.00000 2.25826 A6 1.78747 -0.00000 0.00000 -0.00000 -0.00000 1.78747 A7 1.78454 0.00000 0.00000 -0.00000 -0.00000 1.78454 A8 1.96018 0.00000 0.00000 -0.00000 -0.00000 1.96018 A9 2.01053 0.00000 0.00000 0.00000 0.00000 2.01053 A10 2.12142 -0.00000 0.00000 -0.00000 -0.00000 2.12142 A11 2.15121 -0.00000 0.00000 -0.00000 -0.00000 2.15121 A12 1.92827 0.00000 0.00000 0.00000 0.00000 1.92827 A13 2.14580 -0.00000 0.00000 -0.00000 -0.00000 2.14580 A14 2.20906 -0.00000 0.00000 -0.00000 -0.00000 2.20906 A15 1.96613 0.00000 0.00000 0.00000 0.00000 1.96613 A16 1.90001 -0.00000 0.00000 -0.00000 -0.00000 1.90001 A17 1.85811 -0.00000 0.00000 0.00000 0.00000 1.85811 A18 1.92877 -0.00000 0.00000 -0.00000 -0.00000 1.92877 A19 1.91261 -0.00000 0.00000 0.00000 0.00000 1.91261 A20 1.89580 -0.00000 0.00000 -0.00000 -0.00000 1.89580 A21 1.91772 0.00000 0.00000 0.00000 0.00000 1.91772 A22 1.92664 0.00000 0.00000 -0.00000 -0.00000 1.92664 A23 1.87161 -0.00000 0.00000 0.00000 0.00000 1.87161 A24 1.90814 -0.00000 0.00000 -0.00000 -0.00000 1.90814 A25 1.91361 0.00000 0.00000 -0.00000 -0.00000 1.91361 A26 1.92589 0.00000 0.00000 0.00000 0.00000 1.92589 A27 1.94557 0.00000 0.00000 -0.00000 -0.00000 1.94557 A28 1.92735 -0.00000 0.00000 -0.00000 -0.00000 1.92735 A29 1.88481 -0.00000 0.00000 -0.00000 -0.00000 1.88481 A30 1.91094 0.00000 0.00000 0.00000 0.00000 1.91094 A31 1.90346 0.00000 0.00000 0.00000 0.00000 1.90346 A32 1.89059 -0.00000 0.00000 0.00000 0.00000 1.89059 A33 1.92333 -0.00000 0.00000 -0.00000 -0.00000 1.92333 A34 1.92668 0.00000 0.00000 0.00000 0.00000 1.92668 A35 1.93064 0.00000 0.00000 -0.00000 -0.00000 1.93064 A36 1.89681 0.00000 0.00000 0.00000 0.00000 1.89681 A37 1.89567 0.00000 0.00000 -0.00000 -0.00000 1.89567 A38 1.88984 -0.00000 0.00000 0.00000 0.00000 1.88984 A39 1.98237 -0.00000 0.00000 -0.00000 -0.00000 1.98237 A40 2.14282 0.00000 0.00000 0.00000 0.00000 2.14282 A41 2.15772 -0.00000 0.00000 -0.00000 -0.00000 2.15772 A42 1.92753 0.00000 0.00000 0.00000 0.00000 1.92753 A43 2.10674 0.00000 0.00000 0.00000 0.00000 2.10675 A44 2.24865 -0.00000 0.00000 -0.00000 -0.00000 2.24865 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08828 -0.00000 0.00000 -0.00000 -0.00000 2.08828 A47 2.20485 0.00000 0.00000 0.00000 0.00000 2.20485 A48 2.11523 -0.00000 0.00000 -0.00000 -0.00000 2.11523 A49 2.09293 0.00000 0.00000 -0.00000 -0.00000 2.09293 A50 2.07503 0.00000 0.00000 0.00000 0.00000 2.07503 A51 2.10856 0.00000 0.00000 -0.00000 -0.00000 2.10856 A52 2.09844 0.00000 0.00000 -0.00000 -0.00000 2.09844 A53 2.07604 -0.00000 0.00000 0.00000 0.00000 2.07604 A54 2.09029 0.00000 0.00000 -0.00000 -0.00000 2.09029 A55 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A56 2.09297 -0.00000 0.00000 0.00000 0.00000 2.09297 A57 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A58 2.09562 -0.00000 0.00000 -0.00000 -0.00000 2.09562 A59 2.09378 -0.00000 0.00000 0.00000 0.00000 2.09378 A60 2.09023 0.00000 0.00000 0.00000 0.00000 2.09023 A61 2.09301 -0.00000 0.00000 -0.00000 -0.00000 2.09301 A62 2.09994 0.00000 0.00000 0.00000 0.00000 2.09994 A63 2.10844 -0.00000 0.00000 -0.00000 -0.00000 2.10844 A64 2.08255 0.00000 0.00000 -0.00000 -0.00000 2.08255 A65 2.09216 -0.00000 0.00000 0.00000 0.00000 2.09216 A66 2.09985 -0.00000 0.00000 -0.00000 -0.00000 2.09985 A67 2.14042 0.00000 0.00000 0.00000 0.00000 2.14042 A68 2.04281 -0.00000 0.00000 -0.00000 -0.00000 2.04281 A69 2.09460 -0.00000 0.00000 -0.00000 -0.00000 2.09460 A70 2.08652 -0.00000 0.00000 -0.00000 -0.00000 2.08652 A71 2.10207 0.00000 0.00000 0.00000 0.00000 2.10207 A72 2.07032 0.00000 0.00000 0.00000 0.00000 2.07032 A73 2.07626 -0.00000 0.00000 -0.00000 -0.00000 2.07626 A74 2.13661 0.00000 0.00000 0.00000 0.00000 2.13661 A75 2.06268 0.00000 0.00000 0.00000 0.00000 2.06268 A76 2.10028 -0.00000 0.00000 -0.00000 -0.00000 2.10028 A77 2.12022 -0.00000 0.00000 0.00000 0.00000 2.12022 A78 2.08244 0.00000 0.00000 0.00000 0.00000 2.08244 A79 2.11981 -0.00000 0.00000 0.00000 0.00000 2.11981 A80 2.08094 -0.00000 0.00000 -0.00000 -0.00000 2.08094 A81 2.08299 0.00000 0.00000 0.00000 0.00000 2.08299 A82 2.05295 -0.00000 0.00000 -0.00000 -0.00000 2.05295 A83 2.14724 -0.00000 0.00000 -0.00000 -0.00000 2.14724 A84 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 A85 3.14243 -0.00000 0.00000 -0.00000 -0.00000 3.14243 D1 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D2 3.11763 0.00000 0.00000 0.00001 0.00001 3.11764 D3 0.00680 -0.00000 0.00000 -0.00000 -0.00000 0.00680 D4 -3.11241 -0.00000 0.00000 0.00000 0.00000 -3.11240 D5 1.26821 -0.00000 0.00000 -0.00000 -0.00000 1.26821 D6 -0.83759 0.00000 0.00000 -0.00000 -0.00000 -0.83759 D7 -2.93621 -0.00000 0.00000 -0.00000 -0.00000 -2.93622 D8 0.00279 -0.00000 0.00000 -0.00000 -0.00000 0.00279 D9 3.11014 -0.00000 0.00000 -0.00000 -0.00000 3.11014 D10 -0.00386 0.00000 0.00000 0.00000 0.00000 -0.00386 D11 -3.13549 0.00000 0.00000 0.00000 0.00000 -3.13549 D12 -3.10744 0.00000 0.00000 0.00000 0.00000 -3.10744 D13 0.04412 0.00000 0.00000 0.00000 0.00000 0.04412 D14 -1.56808 0.00000 0.00000 0.00002 0.00002 -1.56805 D15 2.56939 0.00000 0.00000 0.00003 0.00003 2.56941 D16 0.52868 0.00000 0.00000 0.00003 0.00003 0.52871 D17 1.53179 0.00000 0.00000 0.00002 0.00002 1.53181 D18 -0.61393 0.00000 0.00000 0.00002 0.00002 -0.61391 D19 -2.65464 0.00000 0.00000 0.00003 0.00003 -2.65461 D20 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D21 3.13317 0.00000 0.00000 0.00000 0.00000 3.13317 D22 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D23 -3.13524 0.00000 0.00000 0.00000 0.00000 -3.13523 D24 0.00303 0.00000 0.00000 -0.00000 -0.00000 0.00303 D25 3.13421 0.00000 0.00000 -0.00000 -0.00000 3.13421 D26 -0.00791 -0.00000 0.00000 -0.00000 -0.00000 -0.00791 D27 -3.12468 -0.00000 0.00000 -0.00001 -0.00001 -3.12469 D28 0.01347 0.00000 0.00000 0.00000 0.00000 0.01347 D29 3.14091 0.00000 0.00000 0.00000 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D103 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D104 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D105 -0.01260 -0.00000 0.00000 0.00000 0.00000 -0.01260 D106 3.12607 -0.00000 0.00000 -0.00000 -0.00000 3.12606 D107 -3.13848 -0.00000 0.00000 0.00000 0.00000 -3.13848 D108 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D109 3.14106 -0.00000 0.00000 -0.00000 -0.00000 3.14106 D110 -0.00037 -0.00000 0.00000 0.00000 0.00000 -0.00037 D111 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D112 -3.14090 0.00000 0.00000 0.00000 0.00000 -3.14090 D113 -3.14117 -0.00000 0.00000 0.00000 0.00000 -3.14117 D114 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D115 0.00026 -0.00000 0.00000 -0.00000 -0.00000 0.00026 D116 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D117 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D118 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D120 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D121 3.13842 -0.00000 0.00000 -0.00000 -0.00000 3.13842 D122 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D123 -0.00389 0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14058 0.00000 0.00000 0.00000 0.00000 3.14058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000211 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-2.907203D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963928 7.975238 6.692538 2 9 0 -2.001261 10.812192 2.800645 3 9 0 2.380797 9.369818 -0.041606 4 8 0 1.081696 8.427953 4.472778 5 7 0 1.113057 11.199953 5.092891 6 7 0 2.115478 10.928001 5.952820 7 7 0 2.702478 12.609306 4.559578 8 7 0 -0.488442 7.381183 6.490046 9 7 0 3.763517 4.213860 11.973990 10 6 0 3.041949 11.797878 5.593169 11 6 0 1.480413 12.199226 4.271090 12 6 0 -0.110830 10.433496 5.113690 13 6 0 -0.055745 9.193707 4.181045 14 6 0 -1.351869 8.340590 4.376920 15 6 0 -1.362346 7.116072 3.454838 16 6 0 -1.474214 7.892837 5.806628 17 6 0 -2.183559 7.277742 8.049044 18 6 0 -0.863940 7.032997 7.768803 19 6 0 2.979737 4.694528 11.262891 20 6 0 0.123597 6.439554 8.679948 21 6 0 -0.114763 6.363672 10.059697 22 6 0 0.815702 5.790182 10.909672 23 6 0 2.015251 5.284740 10.389202 24 6 0 2.268865 5.362408 9.013679 25 6 0 1.328753 5.935240 8.172198 26 6 0 0.065417 9.648016 2.731834 27 6 0 1.181931 9.294131 1.974006 28 6 0 1.294471 9.726226 0.661790 29 6 0 0.328223 10.510805 0.052518 30 6 0 -0.790359 10.871021 0.796339 31 6 0 -0.900854 10.438655 2.107410 32 1 0 3.995475 11.851805 6.101300 33 1 0 0.834169 12.593246 3.499038 34 1 0 0.907118 7.988418 5.327388 35 1 0 -2.211775 8.973378 4.140051 36 1 0 -2.733601 7.070148 8.955700 37 1 0 -1.028458 6.771495 10.479525 38 1 0 0.624297 5.738311 11.976026 39 1 0 3.197537 4.971579 8.611794 40 1 0 1.519887 5.989454 7.106323 41 1 0 1.956957 8.682333 2.418514 42 1 0 0.450741 10.829932 -0.976322 43 1 0 -1.578962 11.482782 0.372262 44 1 0 -0.940225 11.085491 4.834446 45 1 0 -0.254945 10.108836 6.145724 46 1 0 -0.479315 6.499203 3.636941 47 1 0 -2.254895 6.511463 3.634823 48 1 0 -1.362586 7.423910 2.406343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911401 0.000000 3 F 8.709744 5.418604 0.000000 4 O 4.636740 4.240901 4.791078 0.000000 5 N 5.438701 3.886351 5.596393 2.840687 0.000000 6 N 5.921686 5.186247 6.199312 3.083743 1.348438 7 N 7.624452 5.333725 5.636369 4.485329 2.190196 8 N 2.553808 5.260429 7.406057 2.762324 4.370336 9 N 9.343459 12.685460 13.148017 9.012155 10.157754 10 C 7.203593 5.848397 6.171166 4.056385 2.080486 11 C 6.592242 4.025932 5.235989 3.797650 1.344936 12 C 4.083621 3.011199 5.823803 2.419728 1.444225 13 C 4.031103 2.882711 4.878374 1.401877 2.494510 14 C 2.845049 3.002527 5.874988 2.437019 3.842451 15 C 3.712941 3.807555 5.596035 2.954754 5.048655 16 C 1.735187 4.223310 7.158521 2.932266 4.259155 17 C 1.713355 6.330186 9.522014 4.977405 5.915257 18 C 2.540889 6.344951 8.774483 4.073719 5.332218 19 C 8.184030 11.569173 12.247805 7.977886 9.158273 20 C 3.980067 7.628970 9.473484 4.750996 6.042136 21 C 4.696024 8.720208 10.830561 6.075067 7.040335 22 C 6.069950 9.945460 11.627287 6.961480 7.949150 23 C 6.759905 10.211330 11.208177 6.764272 7.990907 24 C 6.292590 9.302467 9.903032 5.605954 7.126387 25 C 4.977759 7.982933 8.964914 4.467702 6.102938 26 C 5.259496 2.373014 3.623582 2.356324 3.013411 27 C 6.418113 3.622230 2.346423 2.646539 3.655727 28 C 7.587480 4.076257 1.342347 4.031676 4.673268 29 C 7.833086 3.615181 2.350270 4.944157 5.147451 30 C 6.919185 2.342432 3.607214 4.794723 4.710790 31 C 5.598938 1.353145 4.065700 3.683530 3.680830 32 H 7.988156 6.923581 6.819291 4.781731 3.122521 33 H 6.778642 3.420464 5.031769 4.284752 2.135278 34 H 4.104730 4.776693 5.736383 0.976743 3.226664 35 H 2.842043 2.284636 6.223756 3.354869 4.113399 36 H 2.448293 7.240436 10.601748 6.041252 6.839105 37 H 4.419990 8.731482 11.360832 6.578573 7.294735 38 H 6.767159 10.808581 12.676617 7.983866 8.800339 39 H 7.118227 9.742161 9.741298 5.792647 7.451199 40 H 4.921296 7.361803 7.953673 3.615778 5.600778 41 H 6.556095 4.511077 2.589298 2.247397 3.768669 42 H 8.866829 4.503122 2.594367 5.988346 6.116446 43 H 7.359816 2.554423 4.507282 5.764140 5.441626 44 H 4.149886 2.310159 6.143989 3.358791 2.072646 45 H 3.491394 3.838474 6.765821 2.722265 2.042162 46 H 4.205788 4.649471 5.472877 2.618293 5.172281 47 H 3.463378 4.388217 6.570842 3.938012 5.954074 48 H 4.608658 3.470423 4.877697 3.354515 5.254031 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432711 6.421989 0.000000 9 N 9.167890 11.250903 7.627892 0.000000 10 C 1.320751 1.357191 5.724966 9.937447 0.000000 11 C 2.201712 1.320921 5.658064 11.327546 2.085035 12 C 2.430046 3.599429 3.369504 10.037836 3.468639 13 C 3.295629 4.406517 2.967146 10.005781 4.286200 14 C 4.604417 5.890079 2.476140 10.045524 5.721691 15 C 5.732885 6.922345 3.169618 10.357280 6.774185 16 C 4.703135 6.422224 1.304069 8.888478 5.974164 17 C 6.016666 8.029652 2.305341 7.756306 7.332727 18 C 5.229320 7.356201 1.377481 6.858898 6.534022 19 C 8.234075 10.375693 6.482780 1.162331 9.088850 20 C 5.617025 7.854547 2.461083 5.390125 6.837881 21 C 6.532497 8.786131 3.730600 4.829831 7.710078 22 C 7.256514 9.507054 4.874953 3.508159 8.325490 23 C 7.178992 9.386483 5.085958 2.591288 8.153342 24 C 6.353598 8.517309 4.248166 3.509500 7.328902 25 C 5.520166 7.712412 2.867504 4.831651 6.630003 26 C 4.026892 4.366231 4.423737 11.341228 4.654986 27 C 4.401363 4.470753 5.181132 11.509710 4.777736 28 C 5.487559 5.048503 6.530434 12.823737 5.627070 29 C 6.179150 5.509482 7.204391 13.913097 6.302356 30 C 5.919158 5.420656 6.684940 13.783884 6.209286 31 C 4.911710 4.869174 5.359638 12.563990 5.435412 32 H 2.099964 2.150013 6.343745 9.637453 1.081812 33 H 3.230455 2.148390 6.153131 12.272734 3.145201 34 H 3.239205 5.016518 1.915227 8.159879 4.374943 35 H 5.082500 6.127468 3.320759 10.942017 6.139298 36 H 6.885774 8.919592 3.349169 7.712393 8.186270 37 H 6.903039 9.112941 4.071767 5.633644 8.106122 38 H 8.089222 10.321488 5.833798 3.489793 9.127116 39 H 6.612107 8.660277 4.888194 3.492683 7.465564 40 H 5.106324 7.190749 2.519939 5.646308 6.192260 41 H 4.190402 4.534432 4.924464 10.702245 4.578456 42 H 7.126989 6.235597 8.277836 14.915008 7.128078 43 H 6.715601 6.093718 7.445779 14.696238 6.979254 44 H 3.257742 3.958137 4.082525 10.968937 4.115929 45 H 2.515383 4.185041 2.759196 9.212354 3.745357 46 H 5.631208 6.950426 2.986332 9.629684 6.655982 47 H 6.631672 7.912926 3.468295 10.537645 7.735494 48 H 6.078904 6.931774 4.176432 11.319064 6.977635 11 12 13 14 15 11 C 0.000000 12 C 2.521871 0.000000 13 C 3.376541 1.552397 0.000000 14 C 4.787703 2.542295 1.564006 0.000000 15 C 5.880986 3.914509 2.559521 1.532902 0.000000 16 C 5.443591 2.965455 2.519293 1.503169 2.479273 17 C 7.205459 4.782394 4.812477 3.912269 4.669824 18 C 6.664827 4.379520 4.265426 3.667799 4.343456 19 C 10.365990 8.961029 8.922406 8.914773 9.256525 20 C 7.379214 5.359545 5.278035 4.930212 5.474256 21 C 8.372948 6.405191 6.524656 6.142686 6.763633 22 C 9.251403 7.484132 7.590641 7.340286 7.878860 23 C 9.248105 7.672087 7.623009 7.538119 7.927631 24 C 8.357983 6.825598 6.590677 6.593847 6.867441 25 C 7.381000 5.626826 5.335142 5.232167 5.557864 26 C 3.298514 2.514215 1.523578 2.534635 2.995327 27 C 3.715543 3.581480 2.532380 3.619859 3.661987 28 C 4.379194 4.721706 3.806811 4.767106 4.655394 29 C 4.687714 5.080769 4.350507 5.121816 5.094901 30 C 4.358259 4.392346 3.848281 4.420287 4.636208 31 C 3.667636 3.108357 2.562043 3.123455 3.614982 32 H 3.129842 4.455190 5.212030 6.625422 7.624774 33 H 1.081178 2.857384 3.579657 4.861536 5.901361 34 H 4.378965 2.657121 1.921961 2.475972 3.068859 35 H 4.904643 2.737497 2.167647 1.093602 2.154213 36 H 8.124711 5.740390 5.871776 4.948579 5.669386 37 H 8.619708 6.560829 6.817928 6.309393 7.041054 38 H 10.091699 8.347265 8.553593 8.271850 8.857518 39 H 8.604016 7.281109 6.931216 7.069758 7.210102 40 H 6.826519 5.136081 4.615962 4.607001 4.786426 41 H 4.003456 3.821817 2.723782 3.860114 3.813779 42 H 5.520010 6.128684 5.434352 6.172797 6.059308 43 H 5.007387 5.073219 4.697540 5.095315 5.349519 44 H 2.723466 1.091316 2.188169 2.813052 4.223481 45 H 3.300826 1.091453 2.176489 2.731045 4.174187 46 H 6.060771 4.218439 2.781334 2.167862 1.092443 47 H 6.834325 4.708121 3.511275 2.170684 1.092973 48 H 5.862044 4.237243 2.826585 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735481 6.607680 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719644 3.026246 2.501490 3.716134 1.402242 22 C 5.975444 4.403589 3.772379 2.451178 2.423296 23 C 6.322856 5.203691 4.267625 1.428957 2.798838 24 C 5.540657 4.941974 3.762319 2.451604 2.423591 25 C 4.157490 3.762155 2.485095 3.717190 1.401621 26 C 3.860761 6.240899 5.750921 10.286362 6.758526 27 C 4.869058 7.231766 6.548129 10.520069 7.364668 28 C 6.123422 8.524277 7.900751 11.855018 8.744370 29 C 6.573608 8.983662 8.547366 12.904731 9.541986 30 C 5.868580 8.213062 7.959340 12.724441 9.089802 31 C 4.527046 6.851257 6.606909 11.483764 7.761480 32 H 6.758532 7.930715 7.043820 8.882588 7.136759 33 H 5.722539 7.619962 7.213241 11.281428 8.075560 34 H 2.430956 4.179086 3.163856 7.097581 3.775254 35 H 2.118737 4.261010 4.330079 9.797715 5.699552 36 H 3.489918 1.080586 2.214890 6.603706 2.938923 37 H 4.826186 2.738208 2.728271 4.581821 2.162382 38 H 6.863468 5.067059 4.646696 2.673227 3.406842 39 H 6.182876 5.881434 4.632026 2.674418 3.407154 40 H 3.778454 4.032856 2.685236 4.591847 2.151398 41 H 4.886262 7.128789 6.269240 9.755598 6.899045 42 H 7.638088 10.050613 9.624049 13.922548 10.612539 43 H 6.513910 8.773876 8.661448 13.618662 9.866636 44 H 3.379840 5.135998 5.003896 9.876002 6.124078 45 H 2.551911 3.918835 3.530729 8.121779 4.475400 46 H 2.763980 4.793456 4.183917 8.566038 5.079270 47 H 2.689683 4.480806 4.392784 9.428152 5.578143 48 H 3.434282 5.703985 5.399763 10.234439 6.521949 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426822 1.400862 0.000000 25 C 2.414528 2.788912 2.410298 1.385654 0.000000 26 C 8.032245 9.073194 9.026367 7.917272 6.706585 27 C 8.697552 9.605098 9.358694 8.136145 7.051332 28 C 10.080345 10.988209 10.717689 9.473457 8.413024 29 C 10.841521 11.849039 11.704907 10.515440 9.373689 30 C 10.323876 11.431267 11.449934 10.355112 9.124464 31 C 8.970078 10.101222 10.181089 9.138488 7.876138 32 H 7.917233 8.365087 8.089112 7.319522 6.812178 33 H 9.096720 10.059797 10.113534 9.206228 8.149360 34 H 5.106740 6.000208 5.844637 4.726417 3.533590 35 H 6.800752 8.070076 8.397957 7.541053 6.166346 36 H 2.928520 4.248985 5.272020 5.286247 4.290059 37 H 1.085087 2.132821 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158354 3.409019 3.873519 39 H 3.873716 3.409324 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394010 2.142933 1.084233 41 H 8.249600 9.042498 8.664808 7.390223 6.406718 42 H 11.918934 12.915460 12.742525 11.532541 10.412700 43 H 11.054210 12.213809 12.315566 11.266714 10.003450 44 H 7.090854 8.248148 8.557970 7.779326 6.543235 45 H 5.418956 6.518608 6.814161 6.092894 4.902407 46 H 6.434521 7.421078 7.300055 6.144437 4.914847 47 H 6.773552 7.929202 8.084592 7.121574 5.810536 48 H 7.826557 8.928640 8.928150 7.816272 6.534869 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395957 2.380279 2.723385 2.395500 1.384939 32 H 5.626309 5.611799 6.434421 7.199638 7.211710 33 H 3.139102 3.651139 4.059760 4.058454 3.593011 34 H 3.193686 3.609097 4.993778 5.875527 5.632161 35 H 2.761126 4.038796 4.995883 5.052049 4.099010 36 H 7.294958 8.307921 9.595262 10.023949 9.208583 37 H 8.336526 9.142941 10.512581 11.159996 10.517932 38 H 10.052524 10.629921 12.015179 12.846572 12.382704 39 H 8.139605 8.173576 9.456790 10.591373 10.572987 40 H 5.885296 6.113573 7.452937 8.462791 8.305590 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411441 3.870182 3.380227 2.164331 1.084430 44 H 2.738362 3.986808 4.924686 4.980569 4.046575 45 H 3.459716 4.486824 5.711446 6.134235 5.429872 46 H 3.321292 3.651947 4.734081 5.439959 5.222888 47 H 4.004647 4.723698 5.636632 5.958199 5.404406 48 H 2.663040 3.187351 3.924803 4.234176 3.847353 31 32 33 34 35 31 C 0.000000 32 H 6.474735 0.000000 33 H 3.096643 4.161173 0.000000 34 H 4.431782 5.006261 4.955061 0.000000 35 H 2.827929 7.117711 4.774110 3.479571 0.000000 36 H 7.848878 8.734547 8.544516 5.221370 5.204331 37 H 9.140934 8.379637 9.278436 5.636655 6.814504 38 H 11.036707 9.124257 10.903830 7.024767 8.939321 39 H 9.433596 7.367278 9.477108 5.013447 8.079080 40 H 7.116496 6.442497 7.555976 2.745168 5.623866 41 H 3.368759 5.269157 4.209919 3.169421 4.519594 42 H 3.389588 7.981359 4.825467 6.929591 6.059130 43 H 2.135596 8.002025 4.102811 6.553202 4.570974 44 H 2.802976 5.152989 2.684235 3.639716 2.561259 45 H 4.102921 4.594126 3.789910 2.552692 3.023437 46 H 4.246934 7.399133 6.235513 2.645292 3.062039 47 H 4.425975 8.583117 6.822671 3.878724 2.513591 48 H 3.064514 7.871962 5.722040 3.742022 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306241 0.000000 38 H 4.708677 2.457353 0.000000 39 H 6.300846 4.958543 4.304358 0.000000 40 H 4.762380 4.299319 4.957738 2.473261 0.000000 41 H 8.205808 8.805902 10.089068 7.325671 5.423853 42 H 11.086977 12.243176 13.918263 11.567071 9.481689 43 H 9.720080 11.164948 13.133950 11.536923 9.226434 44 H 6.026932 7.105298 9.057716 8.292728 6.097800 45 H 4.824243 5.524310 7.339412 6.662772 4.587165 46 H 5.804910 6.869983 8.446139 6.371973 4.036491 47 H 5.371501 6.958571 8.857945 7.541253 5.154879 48 H 6.700665 8.106390 9.918053 8.081848 5.697027 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953017 2.522813 0.000000 44 H 4.472758 5.980395 4.525143 0.000000 45 H 4.562841 7.193157 6.080594 1.772826 0.000000 46 H 3.490852 6.395499 6.058334 4.762404 4.401566 47 H 4.892012 6.872575 5.984581 4.908073 4.821360 48 H 3.550090 5.131428 4.545190 4.413757 4.734835 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305668 0.0724291 0.0656209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9869761614 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= 0.000032 0.000009 -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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 378. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2788 396. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 378. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3250 380. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 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 -0.000000033 0.000000062 -0.000000211 2 9 0.000000244 0.000000679 0.000000420 3 9 0.000000143 0.000000835 0.000000153 4 8 0.000000037 0.000000158 0.000000008 5 7 0.000000316 0.000000005 0.000000540 6 7 0.000000137 -0.000000216 0.000000356 7 7 0.000000523 -0.000000107 0.000000893 8 7 -0.000000083 -0.000000105 -0.000000207 9 7 -0.000000446 -0.000001497 -0.000000801 10 6 0.000000301 -0.000000127 0.000000642 11 6 0.000000267 0.000000051 0.000000674 12 6 0.000000026 0.000000120 0.000000378 13 6 -0.000000052 0.000000222 -0.000000006 14 6 0.000000013 0.000000412 -0.000000100 15 6 -0.000000064 0.000000530 -0.000000283 16 6 -0.000000023 0.000000092 -0.000000022 17 6 -0.000000192 -0.000000304 -0.000000144 18 6 -0.000000103 -0.000000260 -0.000000512 19 6 -0.000000388 -0.000001286 -0.000000674 20 6 -0.000000161 -0.000000633 -0.000000338 21 6 -0.000000214 -0.000000827 -0.000000330 22 6 -0.000000290 -0.000001079 -0.000000540 23 6 -0.000000264 -0.000001084 -0.000000651 24 6 -0.000000234 -0.000000843 -0.000000424 25 6 -0.000000288 -0.000000559 -0.000000514 26 6 0.000000076 0.000000528 0.000000235 27 6 0.000000050 0.000000608 0.000000166 28 6 0.000000142 0.000000787 0.000000316 29 6 0.000000215 0.000001009 0.000000341 30 6 0.000000229 0.000000980 0.000000400 31 6 0.000000233 0.000000678 0.000000471 32 1 0.000000266 -0.000000435 0.000000640 33 1 0.000000332 0.000000319 0.000000706 34 1 -0.000000055 -0.000000051 -0.000000078 35 1 0.000000024 0.000000447 0.000000065 36 1 -0.000000176 -0.000000371 -0.000000302 37 1 -0.000000201 -0.000000838 -0.000000351 38 1 -0.000000294 -0.000001249 -0.000000523 39 1 -0.000000343 -0.000000812 -0.000000656 40 1 -0.000000228 -0.000000387 -0.000000474 41 1 0.000000048 0.000000421 0.000000014 42 1 0.000000236 0.000001194 0.000000418 43 1 0.000000292 0.000001116 0.000000527 44 1 0.000000209 0.000000255 0.000000469 45 1 0.000000194 -0.000000126 0.000000272 46 1 -0.000000179 0.000000398 -0.000000384 47 1 -0.000000172 0.000000563 -0.000000384 48 1 -0.000000072 0.000000727 -0.000000197 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001497 RMS 0.000000480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000157 RMS 0.000000040 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= 2.46D-11 DEPred=-2.91D-11 R=-8.45D-01 Trust test=-8.45D-01 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 0 0 0 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00203 0.00316 0.00331 0.00410 0.00677 Eigenvalues --- 0.00855 0.00952 0.01329 0.01457 0.01657 Eigenvalues --- 0.01805 0.01914 0.02035 0.02073 0.02078 Eigenvalues --- 0.02139 0.02148 0.02168 0.02184 0.02193 Eigenvalues --- 0.02202 0.02211 0.02219 0.02236 0.02241 Eigenvalues --- 0.02261 0.02265 0.02281 0.02294 0.02395 Eigenvalues --- 0.02447 0.02500 0.03201 0.04550 0.04776 Eigenvalues --- 0.04877 0.05046 0.05420 0.05538 0.05595 Eigenvalues --- 0.05769 0.05906 0.06430 0.06708 0.07397 Eigenvalues --- 0.07408 0.08512 0.08644 0.09817 0.12702 Eigenvalues --- 0.14904 0.15358 0.15780 0.15887 0.15957 Eigenvalues --- 0.15987 0.16001 0.16002 0.16009 0.16018 Eigenvalues --- 0.16027 0.16069 0.16133 0.16927 0.18015 Eigenvalues --- 0.19075 0.19488 0.20754 0.21559 0.22084 Eigenvalues --- 0.22187 0.22862 0.23080 0.23482 0.23808 Eigenvalues --- 0.24222 0.24536 0.24801 0.24898 0.25010 Eigenvalues --- 0.25106 0.25361 0.25748 0.26237 0.26698 Eigenvalues --- 0.27475 0.28551 0.29539 0.29946 0.30727 Eigenvalues --- 0.32666 0.33551 0.34463 0.34502 0.34544 Eigenvalues --- 0.34656 0.34696 0.34785 0.35003 0.35347 Eigenvalues --- 0.35419 0.35449 0.35478 0.35496 0.35541 Eigenvalues --- 0.35674 0.35900 0.35990 0.36414 0.36915 Eigenvalues --- 0.39662 0.40867 0.41493 0.42126 0.42497 Eigenvalues --- 0.42976 0.43905 0.45495 0.45771 0.46800 Eigenvalues --- 0.46869 0.46947 0.47436 0.47712 0.47829 Eigenvalues --- 0.48084 0.48701 0.49354 0.51217 0.51824 Eigenvalues --- 0.52769 0.54060 0.54351 0.56653 0.59568 Eigenvalues --- 0.62492 0.68134 1.26502 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-3.09440236D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.03330239D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002401 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 -0.00000 0.00000 -0.00000 -0.00000 3.27903 R2 3.23777 0.00000 0.00000 0.00000 0.00000 3.23777 R3 2.55707 -0.00000 0.00000 -0.00000 -0.00000 2.55707 R4 2.53667 0.00000 0.00000 0.00000 0.00000 2.53667 R5 2.64916 0.00000 0.00000 0.00000 0.00000 2.64916 R6 1.84578 0.00000 0.00000 -0.00000 -0.00000 1.84578 R7 2.54818 -0.00000 0.00000 -0.00000 -0.00000 2.54818 R8 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R9 2.72919 0.00000 0.00000 0.00000 0.00000 2.72919 R10 2.49586 0.00000 0.00000 0.00000 0.00000 2.49586 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49618 0.00000 0.00000 0.00000 0.00000 2.49618 R13 2.46433 -0.00000 0.00000 -0.00000 -0.00000 2.46433 R14 2.60306 -0.00000 0.00000 -0.00000 -0.00000 2.60306 R15 2.19649 -0.00000 0.00000 0.00000 0.00000 2.19649 R16 2.04433 -0.00000 0.00000 -0.00000 -0.00000 2.04433 R17 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R18 2.93360 -0.00000 0.00000 0.00000 0.00000 2.93360 R19 2.06229 0.00000 0.00000 -0.00000 -0.00000 2.06229 R20 2.06255 -0.00000 0.00000 -0.00000 -0.00000 2.06255 R21 2.95554 -0.00000 0.00000 -0.00000 -0.00000 2.95554 R22 2.87914 -0.00000 0.00000 -0.00000 -0.00000 2.87914 R23 2.89676 -0.00000 0.00000 0.00000 0.00000 2.89676 R24 2.84058 -0.00000 0.00000 0.00000 0.00000 2.84058 R25 2.06661 0.00000 0.00000 0.00000 0.00000 2.06661 R26 2.06442 -0.00000 0.00000 -0.00000 -0.00000 2.06442 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06500 -0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59094 0.00000 0.00000 0.00000 0.00000 2.59095 R30 2.04201 0.00000 0.00000 -0.00000 -0.00000 2.04201 R31 2.77577 0.00000 0.00000 0.00000 0.00000 2.77577 R32 2.70034 -0.00000 0.00000 -0.00000 -0.00000 2.70034 R33 2.64985 0.00000 0.00000 0.00000 0.00000 2.64985 R34 2.64868 -0.00000 0.00000 -0.00000 -0.00000 2.64868 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05052 -0.00000 0.00000 -0.00000 -0.00000 2.05052 R37 2.64918 -0.00000 0.00000 0.00000 0.00000 2.64918 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64725 -0.00000 0.00000 -0.00000 -0.00000 2.64725 R40 2.61851 0.00000 0.00000 0.00000 0.00000 2.61851 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 2.63625 -0.00000 0.00000 -0.00000 -0.00000 2.63625 R44 2.63798 -0.00000 0.00000 -0.00000 -0.00000 2.63798 R45 2.61936 -0.00000 0.00000 -0.00000 -0.00000 2.61936 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61876 0.00000 0.00000 0.00000 0.00000 2.61876 R48 2.62818 0.00000 0.00000 -0.00000 -0.00000 2.62818 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61715 0.00000 0.00000 0.00000 0.00000 2.61715 R51 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56465 -0.00000 0.00000 -0.00000 -0.00000 1.56465 A2 1.85758 0.00000 0.00000 -0.00000 -0.00000 1.85758 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.11036 -0.00000 0.00000 -0.00000 -0.00000 2.11036 A5 2.25826 0.00000 0.00000 0.00000 0.00000 2.25826 A6 1.78747 0.00000 0.00000 0.00000 0.00000 1.78747 A7 1.78454 0.00000 0.00000 0.00000 0.00000 1.78454 A8 1.96018 -0.00000 0.00000 0.00000 0.00000 1.96018 A9 2.01053 -0.00000 0.00000 -0.00000 -0.00000 2.01053 A10 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A11 2.15121 0.00000 0.00000 0.00000 0.00000 2.15121 A12 1.92827 -0.00000 0.00000 -0.00000 -0.00000 1.92827 A13 2.14580 0.00000 0.00000 -0.00000 -0.00000 2.14580 A14 2.20906 0.00000 0.00000 0.00000 0.00000 2.20906 A15 1.96613 -0.00000 0.00000 -0.00000 -0.00000 1.96613 A16 1.90001 0.00000 0.00000 0.00000 0.00000 1.90001 A17 1.85811 -0.00000 0.00000 -0.00000 -0.00000 1.85811 A18 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A19 1.91261 0.00000 0.00000 -0.00000 -0.00000 1.91261 A20 1.89580 0.00000 0.00000 0.00000 0.00000 1.89580 A21 1.91772 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000141 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.239237D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963931 7.975231 6.692537 2 9 0 -2.001261 10.812199 2.800648 3 9 0 2.380783 9.369804 -0.041614 4 8 0 1.081693 8.427957 4.472776 5 7 0 1.113066 11.199950 5.092888 6 7 0 2.115475 10.928003 5.952833 7 7 0 2.702504 12.609283 4.559574 8 7 0 -0.488441 7.381193 6.490050 9 7 0 3.763522 4.213870 11.973993 10 6 0 3.041957 11.797868 5.593183 11 6 0 1.480440 12.199207 4.271076 12 6 0 -0.110827 10.433502 5.113686 13 6 0 -0.055748 9.193712 4.181044 14 6 0 -1.351872 8.340597 4.376923 15 6 0 -1.362356 7.116080 3.454841 16 6 0 -1.474214 7.892843 5.806632 17 6 0 -2.183562 7.277733 8.049042 18 6 0 -0.863940 7.032998 7.768804 19 6 0 2.979741 4.694536 11.262894 20 6 0 0.123598 6.439556 8.679949 21 6 0 -0.114781 6.363636 10.059693 22 6 0 0.815686 5.790148 10.909668 23 6 0 2.015254 5.284746 10.389203 24 6 0 2.268886 5.362452 9.013686 25 6 0 1.328772 5.935281 8.172205 26 6 0 0.065413 9.648017 2.731832 27 6 0 1.181923 9.294125 1.974001 28 6 0 1.294461 9.726218 0.661785 29 6 0 0.328214 10.510798 0.052513 30 6 0 -0.790365 10.871021 0.796338 31 6 0 -0.900857 10.438658 2.107409 32 1 0 3.995477 11.851796 6.101324 33 1 0 0.834209 12.593220 3.499010 34 1 0 0.907116 7.988423 5.327387 35 1 0 -2.211778 8.973387 4.140057 36 1 0 -2.733606 7.070135 8.955696 37 1 0 -1.028491 6.771426 10.479519 38 1 0 0.624267 5.738248 11.976018 39 1 0 3.197572 4.971654 8.611805 40 1 0 1.519920 5.989524 7.106334 41 1 0 1.956948 8.682326 2.418507 42 1 0 0.450729 10.829923 -0.976327 43 1 0 -1.578966 11.482784 0.372261 44 1 0 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6.330192 9.522013 4.977407 5.915267 18 C 2.540889 6.344954 8.774482 4.073721 5.332220 19 C 8.184031 11.569174 12.247807 7.977888 9.158267 20 C 3.980068 7.628972 9.473484 4.750998 6.042136 21 C 4.696024 8.720222 10.830572 6.075081 7.040362 22 C 6.069949 9.945471 11.627298 6.961492 7.949171 23 C 6.759906 10.211332 11.208178 6.764275 7.990903 24 C 6.292592 9.302459 9.903023 5.605944 7.126357 25 C 4.977761 7.982924 8.964904 4.467689 6.102905 26 C 5.259498 2.373014 3.623582 2.356324 3.013413 27 C 6.418112 3.622230 2.346423 2.646539 3.655730 28 C 7.587479 4.076257 1.342347 4.031676 4.673272 29 C 7.833086 3.615181 2.350270 4.944157 5.147456 30 C 6.919188 2.342432 3.607214 4.794723 4.710795 31 C 5.598941 1.353145 4.065700 3.683529 3.680834 32 H 7.988157 6.923589 6.819326 4.781734 3.122521 33 H 6.778665 3.420473 5.031731 4.284727 2.135278 34 H 4.104731 4.776692 5.736383 0.976743 3.226656 35 H 2.842042 2.284637 6.223756 3.354870 4.113400 36 H 2.448293 7.240441 10.601747 6.041254 6.839118 37 H 4.419989 8.731505 11.360852 6.578596 7.294784 38 H 6.767158 10.808599 12.676634 7.983884 8.800375 39 H 7.118229 9.742145 9.741280 5.792627 7.451148 40 H 4.921299 7.361783 7.953650 3.615747 5.600717 41 H 6.556094 4.511077 2.589297 2.247398 3.768671 42 H 8.866829 4.503122 2.594368 5.988346 6.116452 43 H 7.359819 2.554423 4.507282 5.764140 5.441631 44 H 4.149906 2.310157 6.143988 3.358791 2.072647 45 H 3.491407 3.838469 6.765822 2.722264 2.042161 46 H 4.205777 4.649471 5.472873 2.618298 5.172281 47 H 3.463363 4.388215 6.570837 3.938015 5.954073 48 H 4.608649 3.470420 4.877692 3.354517 5.254030 6 7 8 9 10 6 N 0.000000 7 N 2.261078 0.000000 8 N 4.432702 6.421977 0.000000 9 N 9.167879 11.250881 7.627893 0.000000 10 C 1.320751 1.357191 5.724954 9.937426 0.000000 11 C 2.201712 1.320922 5.658056 11.327532 2.085035 12 C 2.430045 3.599430 3.369504 10.037838 3.468639 13 C 3.295635 4.406514 2.967146 10.005783 4.286204 14 C 4.604417 5.890077 2.476141 10.045526 5.721691 15 C 5.732890 6.922341 3.169622 10.357287 6.774188 16 C 4.703130 6.422221 1.304069 8.888479 5.974159 17 C 6.016667 8.029661 2.305341 7.756307 7.332729 18 C 5.229315 7.356198 1.377481 6.858899 6.534015 19 C 8.234064 10.375672 6.482781 1.162331 9.088830 20 C 5.617018 7.854539 2.461083 5.390125 6.837870 21 C 6.532518 8.786155 3.730603 4.829831 7.710097 22 C 7.256530 9.507070 4.874956 3.508159 8.325503 23 C 7.178981 9.386465 5.085958 2.591288 8.153324 24 C 6.353560 8.517259 4.248165 3.509500 7.328852 25 C 5.520126 7.712363 2.867502 4.831652 6.629954 26 C 4.026906 4.366233 4.423737 11.341230 4.654998 27 C 4.401383 4.470752 5.181131 11.509712 4.777753 28 C 5.487581 5.048506 6.530433 12.823740 5.627092 29 C 6.179170 5.509491 7.204390 13.913099 6.302378 30 C 5.919172 5.420668 6.684939 13.783886 6.209304 31 C 4.911721 4.869183 5.359638 12.563992 5.435426 32 H 2.099964 2.150013 6.343731 9.637425 1.081812 33 H 3.230454 2.148390 6.153125 12.272722 3.145201 34 H 3.239205 5.016503 1.915226 8.159882 4.374937 35 H 5.082499 6.127471 3.320759 10.942018 6.139300 36 H 6.885776 8.919604 3.349169 7.712395 8.186274 37 H 6.903082 9.112993 4.071773 5.633643 8.106167 38 H 8.089254 10.321523 5.833801 3.489793 9.127148 39 H 6.612047 8.660199 4.888191 3.492684 7.465487 40 H 5.106254 7.190668 2.519933 5.646308 6.192180 41 H 4.190424 4.534425 4.924462 10.702248 4.578473 42 H 7.127009 6.235609 8.277836 14.915011 7.128102 43 H 6.715613 6.093733 7.445780 14.696240 6.979271 44 H 3.257739 3.958142 4.082530 10.968942 4.115929 45 H 2.515376 4.185040 2.759196 9.212357 3.745352 46 H 5.631216 6.950421 2.986337 9.629691 6.655986 47 H 6.631675 7.912923 3.468299 10.537653 7.735495 48 H 6.078912 6.931772 4.176435 11.319071 6.977641 11 12 13 14 15 11 C 0.000000 12 C 2.521872 0.000000 13 C 3.376534 1.552397 0.000000 14 C 4.787700 2.542295 1.564005 0.000000 15 C 5.880979 3.914509 2.559521 1.532902 0.000000 16 C 5.443591 2.965458 2.519294 1.503169 2.479273 17 C 7.205473 4.782408 4.812482 3.912268 4.669818 18 C 6.664829 4.379527 4.265429 3.667799 4.343455 19 C 10.365978 8.961032 8.922408 8.914776 9.256531 20 C 7.379211 5.359551 5.278038 4.930213 5.474258 21 C 8.372975 6.405217 6.524671 6.142690 6.763630 22 C 9.251424 7.484154 7.590654 7.340290 7.878858 23 C 9.248096 7.672091 7.623011 7.538121 7.927636 24 C 8.357943 6.825583 6.590668 6.593846 6.867451 25 C 7.380960 5.626808 5.335132 5.232166 5.557875 26 C 3.298507 2.514215 1.523577 2.534634 2.995325 27 C 3.715530 3.581480 2.532380 3.619858 3.661983 28 C 4.379184 4.721707 3.806811 4.767104 4.655390 29 C 4.687710 5.080768 4.350507 5.121815 5.094897 30 C 4.358262 4.392345 3.848281 4.420286 4.636205 31 C 3.667638 3.108356 2.562042 3.123454 3.614980 32 H 3.129842 4.455190 5.212035 6.625422 7.624779 33 H 1.081178 2.857386 3.579644 4.861531 5.901348 34 H 4.378950 2.657120 1.921960 2.475972 3.068862 35 H 4.904646 2.737496 2.167646 1.093602 2.154212 36 H 8.124729 5.740404 5.871781 4.948578 5.669378 37 H 8.619762 6.560873 6.817953 6.309401 7.041047 38 H 10.091737 8.347297 8.553612 8.271856 8.857514 39 H 8.603952 7.281080 6.931198 7.069756 7.210117 40 H 6.826450 5.136042 4.615937 4.606997 4.786444 41 H 4.003439 3.821819 2.723783 3.860112 3.813777 42 H 5.520008 6.128683 5.434352 6.172796 6.059304 43 H 5.007393 5.073218 4.697539 5.095314 5.349516 44 H 2.723473 1.091316 2.188170 2.813056 4.223483 45 H 3.300829 1.091452 2.176489 2.731042 4.174186 46 H 6.060761 4.218442 2.781335 2.167862 1.092443 47 H 6.834320 4.708121 3.511275 2.170683 1.092973 48 H 5.862036 4.237242 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735482 6.607681 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719647 3.026243 2.501491 3.716134 1.402242 22 C 5.975446 4.403587 3.772379 2.451177 2.423296 23 C 6.322857 5.203691 4.267626 1.428957 2.798839 24 C 5.540657 4.941976 3.762320 2.451604 2.423591 25 C 4.157489 3.762158 2.485095 3.717191 1.401621 26 C 3.860761 6.240902 5.750923 10.286365 6.758528 27 C 4.869056 7.231767 6.548129 10.520071 7.364669 28 C 6.123420 8.524277 7.900751 11.855020 8.744371 29 C 6.573607 8.983663 8.547367 12.904733 9.541988 30 C 5.868580 8.213065 7.959342 12.724443 9.089804 31 C 4.527047 6.851261 6.606911 11.483766 7.761482 32 H 6.758526 7.930711 7.043809 8.882561 7.136743 33 H 5.722541 7.619983 7.213247 11.281418 8.075560 34 H 2.430955 4.179088 3.163857 7.097584 3.775256 35 H 2.118737 4.261009 4.330079 9.797716 5.699552 36 H 3.489918 1.080586 2.214891 6.603708 2.938925 37 H 4.826191 2.738202 2.728272 4.581820 2.162382 38 H 6.863471 5.067056 4.646696 2.673226 3.406842 39 H 6.182874 5.881438 4.632027 2.674419 3.407154 40 H 3.778451 4.032861 2.685237 4.591847 2.151397 41 H 4.886260 7.128789 6.269240 9.755600 6.899047 42 H 7.638087 10.050614 9.624049 13.922550 10.612540 43 H 6.513910 8.773879 8.661450 13.618664 9.866638 44 H 3.379848 5.136017 5.003908 9.876007 6.124087 45 H 2.551912 3.918850 3.530737 8.121783 4.475408 46 H 2.763978 4.793448 4.183915 8.566045 5.079271 47 H 2.689682 4.480795 4.392782 9.428159 5.578145 48 H 3.434282 5.703979 5.399762 10.234445 6.521950 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426821 1.400862 0.000000 25 C 2.414528 2.788911 2.410298 1.385655 0.000000 26 C 8.032259 9.073206 9.026370 7.917263 6.706574 27 C 8.697564 9.605109 9.358696 8.136136 7.051321 28 C 10.080358 10.988221 10.717690 9.473448 8.413013 29 C 10.841534 11.849050 11.704909 10.515432 9.373680 30 C 10.323889 11.431278 11.449936 10.355103 9.124455 31 C 8.970091 10.101234 10.181091 9.138479 7.876128 32 H 7.917248 8.365096 8.089087 7.319465 6.812123 33 H 9.096750 10.059820 10.113526 9.206191 8.149324 34 H 5.106753 6.000219 5.844640 4.726409 3.533578 35 H 6.800756 8.070079 8.397958 7.541052 6.166344 36 H 2.928514 4.248981 5.272023 5.286253 4.290066 37 H 1.085087 2.132821 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158354 3.409018 3.873519 39 H 3.873716 3.409324 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394009 2.142933 1.084233 41 H 8.249612 9.042510 8.664810 7.390213 6.406707 42 H 11.918946 12.915472 12.742527 11.532532 10.412690 43 H 11.054223 12.213820 12.315568 11.266706 10.003442 44 H 7.090883 8.248172 8.557976 7.779315 6.543222 45 H 5.418986 6.518633 6.814166 6.092879 4.902389 46 H 6.434517 7.421076 7.300061 6.144450 4.914860 47 H 6.773543 7.929196 8.084597 7.121591 5.810554 48 H 7.826555 8.928640 8.928154 7.816281 6.534878 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395956 2.380279 2.723385 2.395500 1.384939 32 H 5.626325 5.611823 6.434451 7.199667 7.211732 33 H 3.139081 3.651106 4.059727 4.058430 3.593000 34 H 3.193685 3.609096 4.993778 5.875526 5.632160 35 H 2.761127 4.038797 4.995883 5.052050 4.099011 36 H 7.294961 8.307921 9.595263 10.023950 9.208586 37 H 8.336549 9.142962 10.512602 11.160018 10.517955 38 H 10.052542 10.629938 12.015197 12.846590 12.382722 39 H 8.139587 8.173557 9.456772 10.591356 10.572970 40 H 5.885273 6.113548 7.452914 8.462770 8.305570 41 H 2.146774 1.082843 2.148179 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411440 3.870182 3.380227 2.164331 1.084429 44 H 2.738361 3.986807 4.924684 4.980567 4.046572 45 H 3.459715 4.486825 5.711446 6.134234 5.429870 46 H 3.321291 3.651945 4.734078 5.439956 5.222886 47 H 4.004645 4.723695 5.636628 5.958195 5.404402 48 H 2.663038 3.187347 3.924798 4.234171 3.847349 31 32 33 34 35 31 C 0.000000 32 H 6.474751 0.000000 33 H 3.096634 4.161173 0.000000 34 H 4.431781 5.006257 4.955041 0.000000 35 H 2.827930 7.117712 4.774115 3.479570 0.000000 36 H 7.848882 8.734545 8.544542 5.221373 5.204330 37 H 9.140957 8.379678 9.278493 5.636676 6.814511 38 H 11.036725 9.124285 10.903870 7.024784 8.939327 39 H 9.433579 7.367192 9.477047 5.013430 8.079076 40 H 7.116474 6.442411 7.555911 2.745137 5.623861 41 H 3.368759 5.269182 4.209884 3.169421 4.519594 42 H 3.389588 7.981392 4.825445 6.929591 6.059131 43 H 2.135596 8.002046 4.102809 6.553201 4.570975 44 H 2.802974 5.152988 2.684247 3.639717 2.561262 45 H 4.102919 4.594119 3.789916 2.552692 3.023433 46 H 4.246933 7.399140 6.235496 2.645297 3.062039 47 H 4.425972 8.583119 6.822662 3.878727 2.513589 48 H 3.064511 7.871971 5.722024 3.742024 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306226 0.000000 38 H 4.708670 2.457352 0.000000 39 H 6.300854 4.958543 4.304358 0.000000 40 H 4.762389 4.299319 4.957737 2.473261 0.000000 41 H 8.205809 8.805923 10.089086 7.325651 5.423827 42 H 11.086978 12.243198 13.918280 11.567054 9.481669 43 H 9.720083 11.164970 13.133968 11.536907 9.226416 44 H 6.026952 7.105346 9.057751 8.292703 6.097768 45 H 4.824259 5.524358 7.339447 6.662744 4.587125 46 H 5.804901 6.869974 8.446134 6.371991 4.036515 47 H 5.371488 6.958553 8.857933 7.541278 5.154911 48 H 6.700658 8.106385 9.918051 8.081860 5.697041 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953017 2.522812 0.000000 44 H 4.472758 5.980392 4.525139 0.000000 45 H 4.562844 7.193157 6.080591 1.772827 0.000000 46 H 3.490850 6.395496 6.058333 4.762409 4.401568 47 H 4.892010 6.872570 5.984577 4.908076 4.821358 48 H 3.550088 5.131423 4.545186 4.413757 4.734833 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305668 0.0724292 0.0656208 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9869451703 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= -0.000020 -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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1511. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2414 615. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 378. Iteration 1 A^-1*A deviation from orthogonality is 3.27D-15 for 2856 2396. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 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 -0.000000017 0.000000027 -0.000000018 2 9 0.000000208 0.000000697 0.000000386 3 9 0.000000080 0.000000873 0.000000185 4 8 0.000000028 0.000000137 -0.000000227 5 7 0.000000130 0.000000032 0.000000392 6 7 0.000000268 -0.000000246 0.000000727 7 7 0.000000119 -0.000000017 0.000000683 8 7 -0.000000098 -0.000000122 -0.000000257 9 7 -0.000000432 -0.000001501 -0.000000789 10 6 0.000000291 -0.000000399 0.000000518 11 6 0.000000407 0.000000233 0.000000737 12 6 0.000000320 0.000000046 0.000000279 13 6 0.000000187 0.000000405 0.000000211 14 6 0.000000036 0.000000182 -0.000000032 15 6 -0.000000150 0.000000515 -0.000000240 16 6 -0.000000223 0.000000096 -0.000000194 17 6 -0.000000044 -0.000000196 -0.000000406 18 6 -0.000000198 -0.000000433 0.000000022 19 6 -0.000000298 -0.000001352 -0.000000639 20 6 -0.000000210 -0.000000524 -0.000000494 21 6 -0.000000223 -0.000000803 -0.000000516 22 6 -0.000000250 -0.000001035 -0.000000514 23 6 -0.000000381 -0.000001037 -0.000000541 24 6 -0.000000405 -0.000000787 -0.000000711 25 6 -0.000000240 -0.000000603 -0.000000418 26 6 0.000000168 0.000000517 0.000000181 27 6 0.000000157 0.000000530 0.000000138 28 6 0.000000112 0.000000829 0.000000153 29 6 0.000000257 0.000001008 0.000000386 30 6 0.000000245 0.000000946 0.000000473 31 6 0.000000075 0.000000805 0.000000207 32 1 0.000000303 -0.000000432 0.000000670 33 1 0.000000399 0.000000322 0.000000828 34 1 -0.000000085 -0.000000100 0.000000105 35 1 0.000000071 0.000000505 0.000000063 36 1 -0.000000137 -0.000000414 -0.000000279 37 1 -0.000000191 -0.000000798 -0.000000317 38 1 -0.000000281 -0.000001230 -0.000000506 39 1 -0.000000316 -0.000000854 -0.000000625 40 1 -0.000000227 -0.000000438 -0.000000457 41 1 0.000000012 0.000000442 0.000000075 42 1 0.000000256 0.000001182 0.000000446 43 1 0.000000289 0.000001108 0.000000540 44 1 0.000000240 0.000000217 0.000000469 45 1 0.000000101 -0.000000035 0.000000328 46 1 -0.000000137 0.000000434 -0.000000385 47 1 -0.000000150 0.000000553 -0.000000409 48 1 -0.000000064 0.000000717 -0.000000234 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001501 RMS 0.000000483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000223 RMS 0.000000050 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= 4.37D-11 DEPred=-1.24D-11 R=-3.52D+00 Trust test=-3.52D+00 RLast= 7.80D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 0 0 0 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00206 0.00301 0.00323 0.00405 0.00692 Eigenvalues --- 0.00854 0.00958 0.01338 0.01448 0.01655 Eigenvalues --- 0.01805 0.01914 0.02036 0.02073 0.02078 Eigenvalues --- 0.02139 0.02150 0.02169 0.02184 0.02193 Eigenvalues --- 0.02202 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02261 0.02266 0.02280 0.02294 0.02400 Eigenvalues --- 0.02446 0.02500 0.03205 0.04553 0.04774 Eigenvalues --- 0.04902 0.05041 0.05430 0.05545 0.05598 Eigenvalues --- 0.05775 0.05913 0.06455 0.06703 0.07391 Eigenvalues --- 0.07421 0.08510 0.08642 0.09821 0.12694 Eigenvalues --- 0.14906 0.15356 0.15824 0.15887 0.15959 Eigenvalues --- 0.15988 0.16001 0.16002 0.16009 0.16018 Eigenvalues --- 0.16028 0.16073 0.16133 0.16922 0.18131 Eigenvalues --- 0.19068 0.19493 0.20730 0.21643 0.22100 Eigenvalues --- 0.22226 0.22876 0.23075 0.23481 0.23804 Eigenvalues --- 0.24213 0.24553 0.24804 0.24900 0.25011 Eigenvalues --- 0.25106 0.25359 0.25747 0.26243 0.26691 Eigenvalues --- 0.27452 0.28552 0.29539 0.29921 0.30724 Eigenvalues --- 0.32668 0.33558 0.34463 0.34504 0.34545 Eigenvalues --- 0.34665 0.34698 0.34782 0.35004 0.35348 Eigenvalues --- 0.35419 0.35448 0.35479 0.35496 0.35543 Eigenvalues --- 0.35674 0.35901 0.35992 0.36413 0.36981 Eigenvalues --- 0.39676 0.40903 0.41483 0.42152 0.42501 Eigenvalues --- 0.42963 0.43961 0.45502 0.45774 0.46783 Eigenvalues --- 0.46882 0.46953 0.47502 0.47697 0.47875 Eigenvalues --- 0.48084 0.48712 0.49310 0.51331 0.51811 Eigenvalues --- 0.52786 0.54061 0.54361 0.56665 0.59553 Eigenvalues --- 0.62432 0.68175 1.26524 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-3.79544976D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.05816701D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002418 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 0.00000 0.00000 0.00000 0.00000 3.27903 R2 3.23777 -0.00000 0.00000 -0.00000 -0.00000 3.23777 R3 2.55707 -0.00000 0.00000 0.00000 0.00000 2.55707 R4 2.53667 -0.00000 0.00000 -0.00000 -0.00000 2.53667 R5 2.64916 0.00000 0.00000 -0.00000 -0.00000 2.64916 R6 1.84578 0.00000 0.00000 0.00000 0.00000 1.84578 R7 2.54818 0.00000 0.00000 0.00000 0.00000 2.54818 R8 2.54156 -0.00000 0.00000 0.00000 0.00000 2.54156 R9 2.72919 -0.00000 0.00000 -0.00000 -0.00000 2.72919 R10 2.49586 0.00000 0.00000 -0.00000 -0.00000 2.49586 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49618 -0.00000 0.00000 -0.00000 -0.00000 2.49618 R13 2.46433 0.00000 0.00000 0.00000 0.00000 2.46433 R14 2.60306 0.00000 0.00000 0.00000 0.00000 2.60306 R15 2.19649 -0.00000 0.00000 -0.00000 -0.00000 2.19649 R16 2.04433 0.00000 0.00000 0.00000 0.00000 2.04433 R17 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R18 2.93360 0.00000 0.00000 -0.00000 -0.00000 2.93360 R19 2.06229 -0.00000 0.00000 0.00000 0.00000 2.06229 R20 2.06255 0.00000 0.00000 0.00000 0.00000 2.06255 R21 2.95554 0.00000 0.00000 0.00000 0.00000 2.95554 R22 2.87914 0.00000 0.00000 0.00000 0.00000 2.87914 R23 2.89676 -0.00000 0.00000 -0.00000 -0.00000 2.89676 R24 2.84058 0.00000 0.00000 -0.00000 -0.00000 2.84058 R25 2.06661 0.00000 0.00000 -0.00000 -0.00000 2.06661 R26 2.06442 0.00000 0.00000 0.00000 0.00000 2.06442 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59095 -0.00000 0.00000 -0.00000 -0.00000 2.59094 R30 2.04201 0.00000 0.00000 0.00000 0.00000 2.04201 R31 2.77577 -0.00000 0.00000 -0.00000 -0.00000 2.77577 R32 2.70034 0.00000 0.00000 0.00000 0.00000 2.70034 R33 2.64985 -0.00000 0.00000 -0.00000 -0.00000 2.64985 R34 2.64868 -0.00000 0.00000 0.00000 0.00000 2.64868 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05052 0.00000 0.00000 0.00000 0.00000 2.05052 R37 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64725 0.00000 0.00000 0.00000 0.00000 2.64725 R40 2.61851 -0.00000 0.00000 -0.00000 -0.00000 2.61851 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 2.63625 0.00000 0.00000 0.00000 0.00000 2.63625 R44 2.63798 0.00000 0.00000 0.00000 0.00000 2.63798 R45 2.61936 0.00000 0.00000 0.00000 0.00000 2.61936 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61876 -0.00000 0.00000 -0.00000 -0.00000 2.61876 R48 2.62818 0.00000 0.00000 0.00000 0.00000 2.62818 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61715 -0.00000 0.00000 -0.00000 -0.00000 2.61715 R51 2.04927 -0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56465 0.00000 0.00000 0.00000 0.00000 1.56465 A2 1.85758 -0.00000 0.00000 0.00000 0.00000 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-0.00000 0.01441 D103 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D104 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D105 -0.01260 -0.00000 0.00000 0.00000 0.00000 -0.01260 D106 3.12607 -0.00000 0.00000 -0.00000 -0.00000 3.12606 D107 -3.13848 -0.00000 0.00000 0.00000 0.00000 -3.13848 D108 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D109 3.14106 -0.00000 0.00000 -0.00000 -0.00000 3.14106 D110 -0.00037 -0.00000 0.00000 0.00000 0.00000 -0.00037 D111 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D112 -3.14090 0.00000 0.00000 0.00000 0.00000 -3.14090 D113 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14117 D114 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D115 0.00026 -0.00000 0.00000 -0.00000 -0.00000 0.00026 D116 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D117 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D118 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D120 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D121 3.13842 -0.00000 0.00000 -0.00000 -0.00000 3.13842 D122 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 D123 -0.00389 0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14058 0.00000 0.00000 0.00000 0.00000 3.14058 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=-1.220259D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963928 7.975238 6.692538 2 9 0 -2.001261 10.812191 2.800645 3 9 0 2.380797 9.369818 -0.041606 4 8 0 1.081696 8.427954 4.472778 5 7 0 1.113057 11.199953 5.092890 6 7 0 2.115478 10.928003 5.952820 7 7 0 2.702477 12.609307 4.559577 8 7 0 -0.488441 7.381183 6.490046 9 7 0 3.763516 4.213858 11.973990 10 6 0 3.041949 11.797880 5.593169 11 6 0 1.480413 12.199226 4.271088 12 6 0 -0.110830 10.433496 5.113690 13 6 0 -0.055745 9.193708 4.181045 14 6 0 -1.351869 8.340590 4.376920 15 6 0 -1.362345 7.116072 3.454838 16 6 0 -1.474213 7.892837 5.806629 17 6 0 -2.183559 7.277742 8.049044 18 6 0 -0.863940 7.032997 7.768804 19 6 0 2.979737 4.694526 11.262891 20 6 0 0.123598 6.439554 8.679948 21 6 0 -0.114763 6.363672 10.059697 22 6 0 0.815702 5.790182 10.909672 23 6 0 2.015250 5.284739 10.389202 24 6 0 2.268865 5.362407 9.013679 25 6 0 1.328752 5.935240 8.172198 26 6 0 0.065417 9.648016 2.731834 27 6 0 1.181931 9.294131 1.974006 28 6 0 1.294471 9.726226 0.661790 29 6 0 0.328222 10.510804 0.052517 30 6 0 -0.790360 10.871021 0.796339 31 6 0 -0.900854 10.438655 2.107410 32 1 0 3.995475 11.851808 6.101300 33 1 0 0.834169 12.593245 3.499036 34 1 0 0.907118 7.988418 5.327388 35 1 0 -2.211775 8.973378 4.140051 36 1 0 -2.733601 7.070149 8.955701 37 1 0 -1.028458 6.771495 10.479525 38 1 0 0.624297 5.738311 11.976026 39 1 0 3.197536 4.971578 8.611794 40 1 0 1.519887 5.989454 7.106323 41 1 0 1.956957 8.682334 2.418514 42 1 0 0.450740 10.829931 -0.976322 43 1 0 -1.578962 11.482782 0.372262 44 1 0 -0.940225 11.085491 4.834446 45 1 0 -0.254945 10.108836 6.145724 46 1 0 -0.479315 6.499203 3.636942 47 1 0 -2.254894 6.511463 3.634823 48 1 0 -1.362585 7.423910 2.406343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911401 0.000000 3 F 8.709743 5.418604 0.000000 4 O 4.636740 4.240901 4.791078 0.000000 5 N 5.438700 3.886351 5.596393 2.840687 0.000000 6 N 5.921686 5.186247 6.199312 3.083743 1.348438 7 N 7.624452 5.333725 5.636369 4.485329 2.190196 8 N 2.553808 5.260429 7.406057 2.762324 4.370337 9 N 9.343459 12.685461 13.148018 9.012155 10.157756 10 C 7.203593 5.848396 6.171167 4.056386 2.080486 11 C 6.592242 4.025931 5.235988 3.797650 1.344936 12 C 4.083621 3.011198 5.823803 2.419728 1.444225 13 C 4.031103 2.882711 4.878374 1.401877 2.494510 14 C 2.845049 3.002527 5.874988 2.437019 3.842451 15 C 3.712941 3.807555 5.596035 2.954754 5.048655 16 C 1.735187 4.223309 7.158521 2.932266 4.259155 17 C 1.713355 6.330186 9.522014 4.977405 5.915257 18 C 2.540889 6.344951 8.774483 4.073719 5.332218 19 C 8.184030 11.569173 12.247806 7.977887 9.158274 20 C 3.980067 7.628970 9.473484 4.750996 6.042137 21 C 4.696024 8.720208 10.830561 6.075067 7.040336 22 C 6.069950 9.945460 11.627287 6.961480 7.949151 23 C 6.759905 10.211331 11.208177 6.764273 7.990909 24 C 6.292590 9.302468 9.903033 5.605955 7.126389 25 C 4.977759 7.982933 8.964915 4.467703 6.102939 26 C 5.259496 2.373014 3.623582 2.356324 3.013411 27 C 6.418112 3.622230 2.346423 2.646539 3.655727 28 C 7.587479 4.076257 1.342347 4.031676 4.673268 29 C 7.833085 3.615181 2.350270 4.944157 5.147451 30 C 6.919185 2.342432 3.607214 4.794723 4.710790 31 C 5.598937 1.353145 4.065700 3.683530 3.680830 32 H 7.988156 6.923580 6.819293 4.781732 3.122521 33 H 6.778642 3.420463 5.031768 4.284751 2.135278 34 H 4.104730 4.776693 5.736383 0.976743 3.226664 35 H 2.842043 2.284635 6.223756 3.354869 4.113399 36 H 2.448293 7.240435 10.601748 6.041252 6.839105 37 H 4.419990 8.731482 11.360832 6.578573 7.294735 38 H 6.767159 10.808581 12.676617 7.983867 8.800340 39 H 7.118227 9.742161 9.741299 5.792648 7.451201 40 H 4.921296 7.361803 7.953673 3.615778 5.600779 41 H 6.556095 4.511077 2.589298 2.247397 3.768669 42 H 8.866828 4.503122 2.594367 5.988346 6.116446 43 H 7.359816 2.554423 4.507282 5.764140 5.441626 44 H 4.149885 2.310159 6.143990 3.358791 2.072646 45 H 3.491394 3.838474 6.765821 2.722264 2.042162 46 H 4.205788 4.649471 5.472877 2.618293 5.172281 47 H 3.463378 4.388217 6.570842 3.938013 5.954074 48 H 4.608658 3.470423 4.877696 3.354514 5.254031 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432712 6.421989 0.000000 9 N 9.167893 11.250906 7.627892 0.000000 10 C 1.320751 1.357191 5.724967 9.937450 0.000000 11 C 2.201712 1.320921 5.658064 11.327548 2.085035 12 C 2.430046 3.599429 3.369504 10.037837 3.468639 13 C 3.295630 4.406517 2.967146 10.005781 4.286201 14 C 4.604417 5.890079 2.476140 10.045524 5.721691 15 C 5.732886 6.922345 3.169618 10.357280 6.774185 16 C 4.703135 6.422224 1.304069 8.888478 5.974164 17 C 6.016667 8.029652 2.305341 7.756306 7.332728 18 C 5.229321 7.356201 1.377481 6.858898 6.534023 19 C 8.234077 10.375695 6.482780 1.162331 9.088853 20 C 5.617027 7.854548 2.461083 5.390125 6.837882 21 C 6.532498 8.786132 3.730600 4.829831 7.710079 22 C 7.256515 9.507055 4.874953 3.508159 8.325492 23 C 7.178994 9.386484 5.085958 2.591288 8.153345 24 C 6.353600 8.517312 4.248166 3.509500 7.328905 25 C 5.520168 7.712413 2.867504 4.831651 6.630006 26 C 4.026893 4.366231 4.423737 11.341229 4.654986 27 C 4.401364 4.470753 5.181132 11.509711 4.777737 28 C 5.487560 5.048503 6.530434 12.823738 5.627071 29 C 6.179151 5.509481 7.204391 13.913098 6.302357 30 C 5.919158 5.420656 6.684940 13.783885 6.209286 31 C 4.911710 4.869174 5.359638 12.563991 5.435413 32 H 2.099964 2.150013 6.343746 9.637456 1.081812 33 H 3.230455 2.148390 6.153131 12.272736 3.145201 34 H 3.239206 5.016519 1.915227 8.159879 4.374944 35 H 5.082500 6.127468 3.320759 10.942017 6.139298 36 H 6.885775 8.919592 3.349169 7.712393 8.186271 37 H 6.903039 9.112942 4.071766 5.633644 8.106123 38 H 8.089224 10.321489 5.833798 3.489793 9.127118 39 H 6.612109 8.660280 4.888194 3.492683 7.465567 40 H 5.106326 7.190750 2.519939 5.646308 6.192263 41 H 4.190403 4.534432 4.924464 10.702246 4.578457 42 H 7.126989 6.235597 8.277836 14.915009 7.128078 43 H 6.715601 6.093717 7.445779 14.696239 6.979254 44 H 3.257742 3.958137 4.082525 10.968938 4.115929 45 H 2.515383 4.185040 2.759197 9.212354 3.745356 46 H 5.631209 6.950427 2.986332 9.629683 6.655983 47 H 6.631673 7.912926 3.468295 10.537645 7.735494 48 H 6.078905 6.931774 4.176432 11.319064 6.977635 11 12 13 14 15 11 C 0.000000 12 C 2.521871 0.000000 13 C 3.376541 1.552397 0.000000 14 C 4.787702 2.542295 1.564006 0.000000 15 C 5.880985 3.914509 2.559521 1.532902 0.000000 16 C 5.443591 2.965455 2.519293 1.503169 2.479273 17 C 7.205459 4.782394 4.812477 3.912269 4.669824 18 C 6.664827 4.379520 4.265427 3.667799 4.343456 19 C 10.365992 8.961030 8.922406 8.914773 9.256525 20 C 7.379215 5.359545 5.278035 4.930212 5.474256 21 C 8.372949 6.405191 6.524656 6.142686 6.763633 22 C 9.251404 7.484133 7.590641 7.340286 7.878859 23 C 9.248107 7.672088 7.623009 7.538119 7.927631 24 C 8.357985 6.825599 6.590677 6.593847 6.867440 25 C 7.381001 5.626827 5.335143 5.232167 5.557864 26 C 3.298513 2.514215 1.523578 2.534635 2.995327 27 C 3.715543 3.581480 2.532380 3.619859 3.661986 28 C 4.379194 4.721706 3.806811 4.767106 4.655394 29 C 4.687713 5.080768 4.350507 5.121816 5.094901 30 C 4.358259 4.392346 3.848281 4.420287 4.636208 31 C 3.667635 3.108357 2.562043 3.123455 3.614982 32 H 3.129842 4.455190 5.212030 6.625422 7.624774 33 H 1.081178 2.857384 3.579656 4.861535 5.901360 34 H 4.378965 2.657121 1.921961 2.475972 3.068859 35 H 4.904643 2.737497 2.167647 1.093602 2.154212 36 H 8.124711 5.740390 5.871776 4.948579 5.669386 37 H 8.619709 6.560830 6.817928 6.309393 7.041054 38 H 10.091701 8.347265 8.553594 8.271850 8.857518 39 H 8.604018 7.281110 6.931216 7.069758 7.210102 40 H 6.826521 5.136082 4.615963 4.607001 4.786426 41 H 4.003456 3.821817 2.723782 3.860114 3.813779 42 H 5.520010 6.128684 5.434352 6.172797 6.059308 43 H 5.007386 5.073219 4.697539 5.095315 5.349519 44 H 2.723466 1.091316 2.188169 2.813052 4.223481 45 H 3.300827 1.091453 2.176489 2.731045 4.174187 46 H 6.060771 4.218439 2.781334 2.167862 1.092443 47 H 6.834325 4.708121 3.511275 2.170684 1.092973 48 H 5.862044 4.237243 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735481 6.607680 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719644 3.026246 2.501490 3.716134 1.402242 22 C 5.975444 4.403589 3.772379 2.451178 2.423296 23 C 6.322856 5.203690 4.267625 1.428957 2.798838 24 C 5.540657 4.941973 3.762319 2.451604 2.423591 25 C 4.157490 3.762155 2.485095 3.717190 1.401621 26 C 3.860761 6.240899 5.750921 10.286363 6.758526 27 C 4.869058 7.231766 6.548129 10.520069 7.364668 28 C 6.123421 8.524277 7.900751 11.855019 8.744370 29 C 6.573608 8.983662 8.547366 12.904732 9.541987 30 C 5.868580 8.213062 7.959340 12.724442 9.089802 31 C 4.527046 6.851257 6.606909 11.483764 7.761480 32 H 6.758533 7.930715 7.043821 8.882591 7.136760 33 H 5.722538 7.619963 7.213241 11.281430 8.075560 34 H 2.430956 4.179086 3.163856 7.097582 3.775254 35 H 2.118737 4.261010 4.330079 9.797715 5.699552 36 H 3.489918 1.080586 2.214890 6.603706 2.938923 37 H 4.826186 2.738208 2.728271 4.581821 2.162382 38 H 6.863468 5.067059 4.646696 2.673227 3.406842 39 H 6.182876 5.881434 4.632026 2.674418 3.407154 40 H 3.778454 4.032855 2.685236 4.591847 2.151397 41 H 4.886262 7.128789 6.269240 9.755598 6.899045 42 H 7.638088 10.050613 9.624049 13.922548 10.612539 43 H 6.513909 8.773875 8.661448 13.618662 9.866636 44 H 3.379840 5.135997 5.003896 9.876003 6.124078 45 H 2.551911 3.918836 3.530729 8.121780 4.475401 46 H 2.763979 4.793456 4.183916 8.566038 5.079269 47 H 2.689683 4.480806 4.392784 9.428152 5.578143 48 H 3.434282 5.703984 5.399763 10.234438 6.521948 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426822 1.400862 0.000000 25 C 2.414528 2.788912 2.410298 1.385654 0.000000 26 C 8.032245 9.073194 9.026368 7.917273 6.706585 27 C 8.697552 9.605098 9.358694 8.136146 7.051332 28 C 10.080346 10.988210 10.717689 9.473458 8.413024 29 C 10.841522 11.849039 11.704907 10.515441 9.373690 30 C 10.323876 11.431267 11.449934 10.355112 9.124465 31 C 8.970078 10.101222 10.181090 9.138488 7.876138 32 H 7.917234 8.365089 8.089114 7.319525 6.812180 33 H 9.096721 10.059798 10.113535 9.206229 8.149361 34 H 5.106740 6.000208 5.844638 4.726418 3.533590 35 H 6.800752 8.070076 8.397957 7.541053 6.166346 36 H 2.928520 4.248985 5.272020 5.286246 4.290059 37 H 1.085087 2.132821 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158354 3.409018 3.873519 39 H 3.873716 3.409324 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394010 2.142933 1.084233 41 H 8.249600 9.042499 8.664809 7.390223 6.406719 42 H 11.918934 12.915461 12.742526 11.532541 10.412700 43 H 11.054210 12.213809 12.315566 11.266714 10.003451 44 H 7.090854 8.248148 8.557971 7.779327 6.543235 45 H 5.418956 6.518609 6.814161 6.092894 4.902407 46 H 6.434520 7.421077 7.300054 6.144436 4.914846 47 H 6.773552 7.929201 8.084591 7.121574 5.810536 48 H 7.826556 8.928639 8.928149 7.816272 6.534869 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395957 2.380279 2.723385 2.395500 1.384939 32 H 5.626309 5.611800 6.434422 7.199639 7.211710 33 H 3.139101 3.651138 4.059759 4.058452 3.593010 34 H 3.193686 3.609097 4.993778 5.875527 5.632160 35 H 2.761126 4.038796 4.995883 5.052049 4.099010 36 H 7.294958 8.307920 9.595262 10.023948 9.208582 37 H 8.336526 9.142941 10.512581 11.159996 10.517932 38 H 10.052524 10.629921 12.015180 12.846572 12.382704 39 H 8.139606 8.173577 9.456791 10.591374 10.572988 40 H 5.885297 6.113574 7.452938 8.462792 8.305590 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411440 3.870182 3.380227 2.164331 1.084430 44 H 2.738362 3.986808 4.924686 4.980569 4.046575 45 H 3.459716 4.486824 5.711446 6.134234 5.429872 46 H 3.321292 3.651947 4.734081 5.439960 5.222888 47 H 4.004647 4.723698 5.636632 5.958199 5.404405 48 H 2.663040 3.187350 3.924802 4.234176 3.847353 31 32 33 34 35 31 C 0.000000 32 H 6.474736 0.000000 33 H 3.096642 4.161173 0.000000 34 H 4.431781 5.006262 4.955060 0.000000 35 H 2.827929 7.117711 4.774109 3.479571 0.000000 36 H 7.848878 8.734547 8.544517 5.221370 5.204331 37 H 9.140934 8.379638 9.278436 5.636655 6.814504 38 H 11.036708 9.124258 10.903831 7.024768 8.939322 39 H 9.433597 7.367282 9.477110 5.013448 8.079080 40 H 7.116496 6.442499 7.555977 2.745169 5.623866 41 H 3.368759 5.269159 4.209918 3.169421 4.519594 42 H 3.389588 7.981360 4.825466 6.929591 6.059130 43 H 2.135596 8.002025 4.102810 6.553201 4.570973 44 H 2.802976 5.152989 2.684235 3.639716 2.561259 45 H 4.102921 4.594126 3.789910 2.552692 3.023438 46 H 4.246934 7.399134 6.235512 2.645292 3.062039 47 H 4.425975 8.583117 6.822670 3.878724 2.513591 48 H 3.064514 7.871962 5.722039 3.742021 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306241 0.000000 38 H 4.708677 2.457353 0.000000 39 H 6.300846 4.958543 4.304358 0.000000 40 H 4.762380 4.299319 4.957738 2.473261 0.000000 41 H 8.205808 8.805902 10.089068 7.325672 5.423854 42 H 11.086977 12.243176 13.918263 11.567072 9.481690 43 H 9.720079 11.164948 13.133950 11.536923 9.226435 44 H 6.026931 7.105298 9.057716 8.292729 6.097800 45 H 4.824243 5.524310 7.339413 6.662773 4.587165 46 H 5.804910 6.869982 8.446138 6.371972 4.036491 47 H 5.371501 6.958571 8.857944 7.541252 5.154879 48 H 6.700665 8.106390 9.918053 8.081847 5.697027 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953017 2.522813 0.000000 44 H 4.472758 5.980395 4.525143 0.000000 45 H 4.562841 7.193157 6.080594 1.772827 0.000000 46 H 3.490852 6.395500 6.058335 4.762405 4.401566 47 H 4.892012 6.872575 5.984580 4.908073 4.821360 48 H 3.550090 5.131428 4.545190 4.413757 4.734835 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305668 0.0724291 0.0656209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9869513141 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 910. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2138 328. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 910. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3638 725. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 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 -0.000000030 0.000000055 -0.000000179 2 9 0.000000233 0.000000686 0.000000417 3 9 0.000000131 0.000000839 0.000000160 4 8 0.000000036 0.000000164 -0.000000009 5 7 0.000000283 -0.000000044 0.000000556 6 7 0.000000135 -0.000000181 0.000000346 7 7 0.000000542 -0.000000063 0.000000873 8 7 -0.000000091 -0.000000110 -0.000000235 9 7 -0.000000453 -0.000001490 -0.000000806 10 6 0.000000288 -0.000000170 0.000000644 11 6 0.000000281 0.000000036 0.000000714 12 6 0.000000081 0.000000121 0.000000370 13 6 -0.000000026 0.000000241 0.000000024 14 6 0.000000005 0.000000389 -0.000000089 15 6 -0.000000070 0.000000530 -0.000000279 16 6 -0.000000029 0.000000093 -0.000000044 17 6 -0.000000203 -0.000000298 -0.000000155 18 6 -0.000000114 -0.000000261 -0.000000467 19 6 -0.000000369 -0.000001301 -0.000000668 20 6 -0.000000173 -0.000000626 -0.000000335 21 6 -0.000000219 -0.000000826 -0.000000349 22 6 -0.000000291 -0.000001072 -0.000000532 23 6 -0.000000276 -0.000001078 -0.000000639 24 6 -0.000000244 -0.000000843 -0.000000459 25 6 -0.000000276 -0.000000564 -0.000000504 26 6 0.000000092 0.000000524 0.000000226 27 6 0.000000060 0.000000601 0.000000155 28 6 0.000000141 0.000000795 0.000000292 29 6 0.000000219 0.000001007 0.000000352 30 6 0.000000231 0.000000977 0.000000405 31 6 0.000000219 0.000000695 0.000000435 32 1 0.000000257 -0.000000432 0.000000627 33 1 0.000000328 0.000000329 0.000000699 34 1 -0.000000059 -0.000000057 -0.000000060 35 1 0.000000032 0.000000451 0.000000066 36 1 -0.000000168 -0.000000374 -0.000000308 37 1 -0.000000192 -0.000000835 -0.000000347 38 1 -0.000000292 -0.000001247 -0.000000518 39 1 -0.000000337 -0.000000816 -0.000000649 40 1 -0.000000226 -0.000000391 -0.000000476 41 1 0.000000047 0.000000421 0.000000022 42 1 0.000000239 0.000001191 0.000000423 43 1 0.000000293 0.000001114 0.000000529 44 1 0.000000205 0.000000247 0.000000470 45 1 0.000000177 -0.000000117 0.000000275 46 1 -0.000000174 0.000000401 -0.000000384 47 1 -0.000000169 0.000000564 -0.000000386 48 1 -0.000000072 0.000000724 -0.000000202 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001490 RMS 0.000000480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000161 RMS 0.000000033 Search for a local minimum. Step number 99 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 99 DE= -5.64D-11 DEPred=-1.22D-11 R= 4.62D+00 Trust test= 4.62D+00 RLast= 7.72D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 0 0 0 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00203 0.00315 0.00328 0.00409 0.00680 Eigenvalues --- 0.00853 0.00953 0.01327 0.01456 0.01655 Eigenvalues --- 0.01805 0.01914 0.02035 0.02073 0.02078 Eigenvalues --- 0.02139 0.02148 0.02168 0.02184 0.02193 Eigenvalues --- 0.02202 0.02211 0.02219 0.02236 0.02241 Eigenvalues --- 0.02261 0.02265 0.02280 0.02294 0.02396 Eigenvalues --- 0.02447 0.02500 0.03203 0.04549 0.04777 Eigenvalues --- 0.04884 0.05046 0.05423 0.05540 0.05596 Eigenvalues --- 0.05769 0.05908 0.06436 0.06706 0.07400 Eigenvalues --- 0.07403 0.08514 0.08637 0.09818 0.12701 Eigenvalues --- 0.14912 0.15360 0.15774 0.15890 0.15957 Eigenvalues --- 0.15988 0.16001 0.16002 0.16009 0.16018 Eigenvalues --- 0.16027 0.16072 0.16135 0.16929 0.18051 Eigenvalues --- 0.19085 0.19478 0.20753 0.21583 0.22092 Eigenvalues --- 0.22187 0.22860 0.23079 0.23482 0.23806 Eigenvalues --- 0.24219 0.24545 0.24802 0.24897 0.25011 Eigenvalues --- 0.25107 0.25369 0.25747 0.26239 0.26699 Eigenvalues --- 0.27466 0.28564 0.29541 0.29926 0.30739 Eigenvalues --- 0.32637 0.33550 0.34463 0.34502 0.34545 Eigenvalues --- 0.34660 0.34696 0.34788 0.35010 0.35347 Eigenvalues --- 0.35419 0.35447 0.35478 0.35496 0.35544 Eigenvalues --- 0.35674 0.35902 0.35991 0.36415 0.36907 Eigenvalues --- 0.39663 0.40845 0.41496 0.42167 0.42503 Eigenvalues --- 0.42971 0.43920 0.45497 0.45767 0.46783 Eigenvalues --- 0.46877 0.46950 0.47422 0.47710 0.47836 Eigenvalues --- 0.48083 0.48712 0.49344 0.51332 0.51816 Eigenvalues --- 0.52788 0.54075 0.54350 0.56672 0.59556 Eigenvalues --- 0.62428 0.68132 1.26520 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-2.06952058D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.02783504D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001999 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 -0.00000 0.00000 -0.00000 -0.00000 3.27903 R2 3.23777 0.00000 0.00000 0.00000 0.00000 3.23777 R3 2.55707 -0.00000 0.00000 -0.00000 -0.00000 2.55707 R4 2.53667 0.00000 0.00000 0.00000 0.00000 2.53667 R5 2.64916 0.00000 0.00000 0.00000 0.00000 2.64916 R6 1.84578 0.00000 0.00000 -0.00000 -0.00000 1.84578 R7 2.54818 -0.00000 0.00000 -0.00000 -0.00000 2.54818 R8 2.54156 0.00000 0.00000 -0.00000 -0.00000 2.54156 R9 2.72919 0.00000 0.00000 0.00000 0.00000 2.72919 R10 2.49586 0.00000 0.00000 0.00000 0.00000 2.49586 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49618 0.00000 0.00000 0.00000 0.00000 2.49618 R13 2.46433 -0.00000 0.00000 -0.00000 -0.00000 2.46433 R14 2.60306 -0.00000 0.00000 -0.00000 -0.00000 2.60306 R15 2.19649 -0.00000 0.00000 0.00000 0.00000 2.19649 R16 2.04433 -0.00000 0.00000 -0.00000 -0.00000 2.04433 R17 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R18 2.93360 -0.00000 0.00000 0.00000 0.00000 2.93360 R19 2.06229 0.00000 0.00000 -0.00000 -0.00000 2.06229 R20 2.06255 -0.00000 0.00000 -0.00000 -0.00000 2.06255 R21 2.95554 -0.00000 0.00000 -0.00000 -0.00000 2.95554 R22 2.87914 -0.00000 0.00000 -0.00000 -0.00000 2.87914 R23 2.89676 -0.00000 0.00000 0.00000 0.00000 2.89676 R24 2.84058 -0.00000 0.00000 0.00000 0.00000 2.84058 R25 2.06661 0.00000 0.00000 0.00000 0.00000 2.06661 R26 2.06442 -0.00000 0.00000 -0.00000 -0.00000 2.06442 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06500 -0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59094 0.00000 0.00000 0.00000 0.00000 2.59095 R30 2.04201 -0.00000 0.00000 -0.00000 -0.00000 2.04201 R31 2.77577 0.00000 0.00000 0.00000 0.00000 2.77577 R32 2.70034 -0.00000 0.00000 -0.00000 -0.00000 2.70034 R33 2.64985 0.00000 0.00000 0.00000 0.00000 2.64985 R34 2.64868 0.00000 0.00000 -0.00000 -0.00000 2.64868 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05052 -0.00000 0.00000 -0.00000 -0.00000 2.05052 R37 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64725 -0.00000 0.00000 -0.00000 -0.00000 2.64725 R40 2.61851 0.00000 0.00000 0.00000 0.00000 2.61851 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 2.63625 -0.00000 0.00000 0.00000 0.00000 2.63625 R44 2.63798 -0.00000 0.00000 -0.00000 -0.00000 2.63798 R45 2.61936 -0.00000 0.00000 -0.00000 -0.00000 2.61936 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61876 0.00000 0.00000 0.00000 0.00000 2.61876 R48 2.62818 0.00000 0.00000 -0.00000 -0.00000 2.62818 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61715 0.00000 0.00000 0.00000 0.00000 2.61715 R51 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56465 0.00000 0.00000 0.00000 0.00000 1.56465 A2 1.85758 -0.00000 0.00000 -0.00000 -0.00000 1.85758 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.11036 -0.00000 0.00000 -0.00000 -0.00000 2.11036 A5 2.25826 0.00000 0.00000 0.00000 0.00000 2.25826 A6 1.78747 0.00000 0.00000 0.00000 0.00000 1.78747 A7 1.78454 -0.00000 0.00000 0.00000 0.00000 1.78454 A8 1.96018 -0.00000 0.00000 0.00000 0.00000 1.96018 A9 2.01053 -0.00000 0.00000 -0.00000 -0.00000 2.01053 A10 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A11 2.15121 0.00000 0.00000 0.00000 0.00000 2.15121 A12 1.92827 -0.00000 0.00000 -0.00000 -0.00000 1.92827 A13 2.14580 -0.00000 0.00000 -0.00000 -0.00000 2.14580 A14 2.20906 0.00000 0.00000 0.00000 0.00000 2.20906 A15 1.96613 -0.00000 0.00000 -0.00000 -0.00000 1.96613 A16 1.90001 0.00000 0.00000 0.00000 0.00000 1.90001 A17 1.85811 0.00000 0.00000 -0.00000 -0.00000 1.85811 A18 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A19 1.91261 0.00000 0.00000 -0.00000 -0.00000 1.91261 A20 1.89580 0.00000 0.00000 0.00000 0.00000 1.89580 A21 1.91772 -0.00000 0.00000 -0.00000 -0.00000 1.91772 A22 1.92664 -0.00000 0.00000 0.00000 0.00000 1.92664 A23 1.87161 0.00000 0.00000 0.00000 0.00000 1.87161 A24 1.90814 0.00000 0.00000 0.00000 0.00000 1.90814 A25 1.91361 -0.00000 0.00000 0.00000 0.00000 1.91361 A26 1.92589 -0.00000 0.00000 0.00000 0.00000 1.92589 A27 1.94557 -0.00000 0.00000 0.00000 0.00000 1.94557 A28 1.92735 0.00000 0.00000 0.00000 0.00000 1.92735 A29 1.88481 0.00000 0.00000 0.00000 0.00000 1.88481 A30 1.91094 -0.00000 0.00000 -0.00000 -0.00000 1.91094 A31 1.90346 -0.00000 0.00000 -0.00000 -0.00000 1.90346 A32 1.89059 0.00000 0.00000 -0.00000 -0.00000 1.89059 A33 1.92333 0.00000 0.00000 0.00000 0.00000 1.92333 A34 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A35 1.93064 -0.00000 0.00000 -0.00000 -0.00000 1.93064 A36 1.89681 -0.00000 0.00000 -0.00000 -0.00000 1.89681 A37 1.89567 0.00000 0.00000 0.00000 0.00000 1.89567 A38 1.88984 0.00000 0.00000 -0.00000 -0.00000 1.88984 A39 1.98237 0.00000 0.00000 0.00000 0.00000 1.98237 A40 2.14282 -0.00000 0.00000 -0.00000 -0.00000 2.14282 A41 2.15772 -0.00000 0.00000 0.00000 0.00000 2.15772 A42 1.92753 -0.00000 0.00000 -0.00000 -0.00000 1.92753 A43 2.10675 -0.00000 0.00000 -0.00000 -0.00000 2.10674 A44 2.24865 0.00000 0.00000 0.00000 0.00000 2.24865 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08828 0.00000 0.00000 0.00000 0.00000 2.08828 A47 2.20485 -0.00000 0.00000 -0.00000 -0.00000 2.20485 A48 2.11523 0.00000 0.00000 0.00000 0.00000 2.11523 A49 2.09293 -0.00000 0.00000 0.00000 0.00000 2.09293 A50 2.07503 -0.00000 0.00000 -0.00000 -0.00000 2.07503 A51 2.10856 -0.00000 0.00000 0.00000 0.00000 2.10856 A52 2.09844 -0.00000 0.00000 0.00000 0.00000 2.09844 A53 2.07604 0.00000 0.00000 -0.00000 -0.00000 2.07604 A54 2.09029 0.00000 0.00000 0.00000 0.00000 2.09029 A55 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A56 2.09297 -0.00000 0.00000 -0.00000 -0.00000 2.09297 A57 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09377 A58 2.09562 0.00000 0.00000 0.00000 0.00000 2.09562 A59 2.09378 0.00000 0.00000 -0.00000 -0.00000 2.09378 A60 2.09023 -0.00000 0.00000 -0.00000 -0.00000 2.09023 A61 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A62 2.09994 -0.00000 0.00000 -0.00000 -0.00000 2.09994 A63 2.10844 -0.00000 0.00000 0.00000 0.00000 2.10844 A64 2.08255 -0.00000 0.00000 0.00000 0.00000 2.08255 A65 2.09216 0.00000 0.00000 -0.00000 -0.00000 2.09216 A66 2.09985 0.00000 0.00000 0.00000 0.00000 2.09985 A67 2.14042 -0.00000 0.00000 -0.00000 -0.00000 2.14042 A68 2.04281 0.00000 0.00000 0.00000 0.00000 2.04281 A69 2.09460 0.00000 0.00000 -0.00000 -0.00000 2.09460 A70 2.08652 0.00000 0.00000 0.00000 0.00000 2.08652 A71 2.10207 -0.00000 0.00000 -0.00000 -0.00000 2.10207 A72 2.07032 0.00000 0.00000 -0.00000 -0.00000 2.07032 A73 2.07626 -0.00000 0.00000 0.00000 0.00000 2.07626 A74 2.13661 -0.00000 0.00000 -0.00000 -0.00000 2.13661 A75 2.06268 -0.00000 0.00000 -0.00000 -0.00000 2.06268 A76 2.10028 0.00000 0.00000 0.00000 0.00000 2.10028 A77 2.12022 -0.00000 0.00000 -0.00000 -0.00000 2.12022 A78 2.08244 -0.00000 0.00000 -0.00000 -0.00000 2.08244 A79 2.11981 -0.00000 0.00000 -0.00000 -0.00000 2.11981 A80 2.08094 0.00000 0.00000 0.00000 0.00000 2.08094 A81 2.08299 -0.00000 0.00000 -0.00000 -0.00000 2.08299 A82 2.05295 0.00000 0.00000 0.00000 0.00000 2.05295 A83 2.14724 -0.00000 0.00000 -0.00000 -0.00000 2.14724 A84 3.14101 0.00000 0.00000 -0.00000 -0.00000 3.14101 A85 3.14243 0.00000 0.00000 0.00000 0.00000 3.14243 D1 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D2 3.11764 -0.00000 0.00000 -0.00000 -0.00000 3.11764 D3 0.00680 0.00000 0.00000 0.00000 0.00000 0.00680 D4 -3.11241 0.00000 0.00000 -0.00000 -0.00000 -3.11241 D5 1.26821 0.00000 0.00000 0.00000 0.00000 1.26821 D6 -0.83759 -0.00000 0.00000 0.00000 0.00000 -0.83759 D7 -2.93622 0.00000 0.00000 0.00000 0.00000 -2.93621 D8 0.00279 0.00000 0.00000 0.00000 0.00000 0.00279 D9 3.11014 0.00000 0.00000 0.00000 0.00000 3.11014 D10 -0.00386 -0.00000 0.00000 -0.00000 -0.00000 -0.00386 D11 -3.13549 -0.00000 0.00000 -0.00000 -0.00000 -3.13549 D12 -3.10744 -0.00000 0.00000 -0.00000 -0.00000 -3.10744 D13 0.04412 -0.00000 0.00000 -0.00000 -0.00000 0.04412 D14 -1.56805 -0.00000 0.00000 -0.00001 -0.00001 -1.56807 D15 2.56941 -0.00000 0.00000 -0.00002 -0.00002 2.56940 D16 0.52871 -0.00000 0.00000 -0.00002 -0.00002 0.52869 D17 1.53181 -0.00000 0.00000 -0.00001 -0.00001 1.53180 D18 -0.61391 -0.00000 0.00000 -0.00002 -0.00002 -0.61393 D19 -2.65462 -0.00000 0.00000 -0.00002 -0.00002 -2.65463 D20 -0.00092 -0.00000 0.00000 -0.00000 -0.00000 -0.00092 D21 3.13317 0.00000 0.00000 0.00000 0.00000 3.13317 D22 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D23 -3.13523 -0.00000 0.00000 -0.00000 -0.00000 -3.13523 D24 0.00303 -0.00000 0.00000 0.00000 0.00000 0.00303 D25 3.13421 0.00000 0.00000 0.00000 0.00000 3.13421 D26 -0.00791 0.00000 0.00000 0.00000 0.00000 -0.00791 D27 -3.12469 0.00000 0.00000 0.00000 0.00000 -3.12469 D28 0.01347 -0.00000 0.00000 -0.00000 -0.00000 0.01347 D29 3.14091 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0.00000 -0.00000 -0.00000 3.14057 D85 0.00622 0.00000 0.00000 0.00000 0.00000 0.00622 D86 3.13849 0.00000 0.00000 0.00000 0.00000 3.13849 D87 -3.11695 0.00000 0.00000 -0.00000 -0.00000 -3.11695 D88 0.01532 -0.00000 0.00000 -0.00000 -0.00000 0.01532 D89 3.13930 -0.00000 0.00000 -0.00000 -0.00000 3.13930 D90 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D91 0.00699 -0.00000 0.00000 -0.00000 -0.00000 0.00699 D92 -3.13128 -0.00000 0.00000 -0.00000 -0.00000 -3.13128 D93 3.14085 -0.00000 0.00000 -0.00000 -0.00000 3.14085 D94 0.00272 -0.00000 0.00000 -0.00000 -0.00000 0.00272 D95 -0.00406 -0.00000 0.00000 0.00000 0.00000 -0.00406 D96 3.14099 -0.00000 0.00000 0.00000 0.00000 3.14100 D97 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00010 D98 -3.13346 -0.00000 0.00000 0.00000 0.00000 -3.13346 D99 3.13801 0.00000 0.00000 0.00000 0.00000 3.13801 D100 0.00466 -0.00000 0.00000 0.00000 0.00000 0.00466 D101 -3.12612 -0.00000 0.00000 -0.00000 -0.00000 -3.12612 D102 0.01441 0.00000 0.00000 0.00000 0.00000 0.01441 D103 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D104 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D105 -0.01260 0.00000 0.00000 -0.00000 -0.00000 -0.01260 D106 3.12606 0.00000 0.00000 0.00000 0.00000 3.12607 D107 -3.13848 0.00000 0.00000 -0.00000 -0.00000 -3.13848 D108 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D109 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D110 -0.00037 0.00000 0.00000 -0.00000 -0.00000 -0.00037 D111 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D112 -3.14090 -0.00000 0.00000 -0.00000 -0.00000 -3.14090 D113 -3.14117 -0.00000 0.00000 -0.00000 -0.00000 -3.14117 D114 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D115 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D116 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D117 0.00007 -0.00000 0.00000 -0.00000 -0.00000 0.00007 D118 -3.14079 -0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D120 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D121 3.13842 0.00000 0.00000 0.00000 0.00000 3.13842 D122 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D123 -0.00389 -0.00000 0.00000 0.00000 0.00000 -0.00389 D124 3.14058 -0.00000 0.00000 -0.00000 -0.00000 3.14058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000118 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-8.429796D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963931 7.975232 6.692537 2 9 0 -2.001261 10.812198 2.800647 3 9 0 2.380786 9.369807 -0.041613 4 8 0 1.081694 8.427956 4.472777 5 7 0 1.113064 11.199950 5.092889 6 7 0 2.115475 10.928003 5.952832 7 7 0 2.702501 12.609286 4.559575 8 7 0 -0.488441 7.381191 6.490049 9 7 0 3.763521 4.213869 11.973992 10 6 0 3.041955 11.797870 5.593182 11 6 0 1.480436 12.199209 4.271079 12 6 0 -0.110827 10.433501 5.113687 13 6 0 -0.055747 9.193711 4.181044 14 6 0 -1.351872 8.340596 4.376923 15 6 0 -1.362354 7.116078 3.454840 16 6 0 -1.474214 7.892842 5.806631 17 6 0 -2.183561 7.277735 8.049043 18 6 0 -0.863940 7.032997 7.768804 19 6 0 2.979741 4.694535 11.262893 20 6 0 0.123598 6.439556 8.679949 21 6 0 -0.114777 6.363643 10.059694 22 6 0 0.815689 5.790155 10.909669 23 6 0 2.015254 5.284746 10.389203 24 6 0 2.268882 5.362444 9.013685 25 6 0 1.328768 5.935274 8.172203 26 6 0 0.065413 9.648017 2.731832 27 6 0 1.181924 9.294127 1.974002 28 6 0 1.294463 9.726219 0.661786 29 6 0 0.328215 10.510800 0.052514 30 6 0 -0.790364 10.871021 0.796338 31 6 0 -0.900857 10.438658 2.107409 32 1 0 3.995476 11.851797 6.101322 33 1 0 0.834204 12.593223 3.499014 34 1 0 0.907116 7.988422 5.327387 35 1 0 -2.211778 8.973385 4.140056 36 1 0 -2.733605 7.070138 8.955697 37 1 0 -1.028485 6.771439 10.479520 38 1 0 0.624273 5.738260 11.976020 39 1 0 3.197566 4.971640 8.611803 40 1 0 1.519914 5.989511 7.106332 41 1 0 1.956950 8.682327 2.418509 42 1 0 0.450731 10.829925 -0.976326 43 1 0 -1.578965 11.482784 0.372261 44 1 0 -0.940219 11.085500 4.834443 45 1 0 -0.254944 10.108842 6.145722 46 1 0 -0.479326 6.499206 3.636942 47 1 0 -2.254905 6.511472 3.634827 48 1 0 -1.362595 7.423916 2.406345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911407 0.000000 3 F 8.709742 5.418604 0.000000 4 O 4.636741 4.240900 4.791079 0.000000 5 N 5.438710 3.886354 5.596396 2.840682 0.000000 6 N 5.921687 5.186251 6.199333 3.083748 1.348438 7 N 7.624462 5.333735 5.636369 4.485317 2.190196 8 N 2.553808 5.260429 7.406055 2.762323 4.370331 9 N 9.343459 12.685461 13.148019 9.012156 10.157747 10 C 7.203597 5.848404 6.171187 4.056384 2.080486 11 C 6.592256 4.025939 5.235977 3.797635 1.344936 12 C 4.083632 3.011196 5.823804 2.419728 1.444226 13 C 4.031106 2.882710 4.878374 1.401878 2.494510 14 C 2.845047 3.002527 5.874986 2.437019 3.842450 15 C 3.712933 3.807554 5.596031 2.954757 5.048654 16 C 1.735187 4.223311 7.158519 2.932265 4.259155 17 C 1.713355 6.330191 9.522013 4.977407 5.915265 18 C 2.540889 6.344954 8.774482 4.073720 5.332219 19 C 8.184030 11.569174 12.247806 7.977888 9.158267 20 C 3.980068 7.628972 9.473484 4.750998 6.042135 21 C 4.696024 8.720219 10.830570 6.075078 7.040356 22 C 6.069949 9.945469 11.627295 6.961489 7.949166 23 C 6.759906 10.211332 11.208178 6.764274 7.990903 24 C 6.292592 9.302461 9.903024 5.605945 7.126361 25 C 4.977761 7.982925 8.964905 4.467692 6.102911 26 C 5.259498 2.373014 3.623582 2.356324 3.013413 27 C 6.418112 3.622230 2.346423 2.646539 3.655730 28 C 7.587479 4.076257 1.342347 4.031676 4.673271 29 C 7.833086 3.615181 2.350270 4.944157 5.147455 30 C 6.919187 2.342432 3.607214 4.794723 4.710795 31 C 5.598940 1.353145 4.065700 3.683530 3.680833 32 H 7.988156 6.923589 6.819322 4.781734 3.122521 33 H 6.778662 3.420472 5.031735 4.284730 2.135278 34 H 4.104730 4.776692 5.736383 0.976743 3.226657 35 H 2.842042 2.284637 6.223756 3.354870 4.113400 36 H 2.448293 7.240440 10.601747 6.041254 6.839115 37 H 4.419989 8.731501 11.360848 6.578591 7.294774 38 H 6.767159 10.808595 12.676630 7.983881 8.800367 39 H 7.118229 9.742148 9.741283 5.792630 7.451157 40 H 4.921299 7.361787 7.953654 3.615752 5.600728 41 H 6.556094 4.511077 2.589297 2.247398 3.768671 42 H 8.866829 4.503122 2.594368 5.988346 6.116451 43 H 7.359819 2.554423 4.507282 5.764140 5.441631 44 H 4.149902 2.310157 6.143988 3.358791 2.072647 45 H 3.491404 3.838470 6.765822 2.722264 2.042161 46 H 4.205779 4.649471 5.472874 2.618297 5.172281 47 H 3.463365 4.388215 6.570838 3.938015 5.954073 48 H 4.608651 3.470421 4.877693 3.354517 5.254030 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432703 6.421979 0.000000 9 N 9.167880 11.250883 7.627893 0.000000 10 C 1.320751 1.357191 5.724956 9.937427 0.000000 11 C 2.201712 1.320922 5.658057 11.327533 2.085035 12 C 2.430045 3.599430 3.369504 10.037838 3.468639 13 C 3.295635 4.406515 2.967146 10.005783 4.286203 14 C 4.604418 5.890078 2.476141 10.045526 5.721691 15 C 5.732890 6.922341 3.169621 10.357286 6.774187 16 C 4.703131 6.422222 1.304069 8.888479 5.974160 17 C 6.016666 8.029659 2.305341 7.756307 7.332728 18 C 5.229315 7.356197 1.377481 6.858899 6.534015 19 C 8.234065 10.375674 6.482781 1.162331 9.088831 20 C 5.617018 7.854539 2.461083 5.390125 6.837870 21 C 6.532513 8.786149 3.730602 4.829831 7.710092 22 C 7.256525 9.507065 4.874956 3.508159 8.325499 23 C 7.178982 9.386466 5.085958 2.591288 8.153325 24 C 6.353566 8.517267 4.248165 3.509500 7.328860 25 C 5.520132 7.712370 2.867502 4.831652 6.629962 26 C 4.026904 4.366233 4.423737 11.341230 4.654997 27 C 4.401381 4.470752 5.181131 11.509712 4.777751 28 C 5.487579 5.048506 6.530433 12.823739 5.627089 29 C 6.179168 5.509490 7.204390 13.913099 6.302375 30 C 5.919170 5.420666 6.684939 13.783886 6.209302 31 C 4.911720 4.869182 5.359638 12.563991 5.435424 32 H 2.099964 2.150013 6.343733 9.637427 1.081812 33 H 3.230454 2.148390 6.153126 12.272723 3.145201 34 H 3.239205 5.016505 1.915226 8.159881 4.374938 35 H 5.082500 6.127471 3.320759 10.942018 6.139299 36 H 6.885775 8.919601 3.349169 7.712394 8.186272 37 H 6.903072 9.112982 4.071771 5.633643 8.106157 38 H 8.089246 10.321515 5.833801 3.489793 9.127140 39 H 6.612057 8.660211 4.888192 3.492684 7.465500 40 H 5.106266 7.190681 2.519934 5.646308 6.192194 41 H 4.190422 4.534426 4.924463 10.702247 4.578470 42 H 7.127007 6.235607 8.277836 14.915010 7.128099 43 H 6.715612 6.093731 7.445779 14.696239 6.979269 44 H 3.257739 3.958141 4.082529 10.968941 4.115929 45 H 2.515376 4.185040 2.759196 9.212356 3.745352 46 H 5.631215 6.950421 2.986336 9.629690 6.655985 47 H 6.631675 7.912923 3.468299 10.537652 7.735495 48 H 6.078911 6.931772 4.176434 11.319070 6.977640 11 12 13 14 15 11 C 0.000000 12 C 2.521872 0.000000 13 C 3.376535 1.552397 0.000000 14 C 4.787700 2.542295 1.564005 0.000000 15 C 5.880980 3.914509 2.559521 1.532902 0.000000 16 C 5.443590 2.965458 2.519294 1.503169 2.479273 17 C 7.205470 4.782405 4.812481 3.912269 4.669819 18 C 6.664828 4.379526 4.265429 3.667799 4.343455 19 C 10.365979 8.961031 8.922408 8.914775 9.256530 20 C 7.379211 5.359550 5.278038 4.930213 5.474257 21 C 8.372969 6.405212 6.524668 6.142690 6.763630 22 C 9.251419 7.484150 7.590652 7.340289 7.878858 23 C 9.248096 7.672090 7.623011 7.538121 7.927635 24 C 8.357949 6.825585 6.590670 6.593846 6.867449 25 C 7.380966 5.626811 5.335134 5.232166 5.557873 26 C 3.298508 2.514215 1.523577 2.534634 2.995325 27 C 3.715532 3.581480 2.532380 3.619858 3.661984 28 C 4.379185 4.721707 3.806811 4.767104 4.655391 29 C 4.687710 5.080768 4.350507 5.121815 5.094898 30 C 4.358261 4.392345 3.848281 4.420286 4.636205 31 C 3.667637 3.108356 2.562043 3.123455 3.614980 32 H 3.129842 4.455190 5.212035 6.625422 7.624778 33 H 1.081178 2.857386 3.579645 4.861531 5.901350 34 H 4.378951 2.657120 1.921960 2.475972 3.068861 35 H 4.904646 2.737496 2.167646 1.093602 2.154212 36 H 8.124726 5.740402 5.871780 4.948578 5.669379 37 H 8.619751 6.560865 6.817948 6.309400 7.041049 38 H 10.091729 8.347291 8.553608 8.271854 8.857515 39 H 8.603962 7.281085 6.931201 7.069756 7.210114 40 H 6.826461 5.136049 4.615942 4.606998 4.786441 41 H 4.003441 3.821819 2.723783 3.860113 3.813777 42 H 5.520008 6.128683 5.434352 6.172796 6.059304 43 H 5.007393 5.073218 4.697539 5.095315 5.349517 44 H 2.723472 1.091316 2.188170 2.813056 4.223483 45 H 3.300829 1.091452 2.176489 2.731043 4.174186 46 H 6.060762 4.218441 2.781335 2.167862 1.092443 47 H 6.834321 4.708121 3.511275 2.170683 1.092973 48 H 5.862037 4.237242 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735482 6.607681 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719646 3.026244 2.501491 3.716134 1.402242 22 C 5.975445 4.403587 3.772379 2.451177 2.423296 23 C 6.322857 5.203691 4.267626 1.428957 2.798839 24 C 5.540657 4.941976 3.762320 2.451604 2.423591 25 C 4.157489 3.762158 2.485095 3.717191 1.401621 26 C 3.860761 6.240901 5.750922 10.286364 6.758528 27 C 4.869056 7.231766 6.548129 10.520070 7.364669 28 C 6.123420 8.524277 7.900750 11.855019 8.744371 29 C 6.573607 8.983663 8.547367 12.904732 9.541988 30 C 5.868580 8.213065 7.959342 12.724443 9.089804 31 C 4.527047 6.851260 6.606911 11.483765 7.761482 32 H 6.758526 7.930710 7.043810 8.882563 7.136744 33 H 5.722540 7.619979 7.213245 11.281419 8.075560 34 H 2.430955 4.179087 3.163857 7.097583 3.775255 35 H 2.118737 4.261009 4.330079 9.797715 5.699552 36 H 3.489918 1.080586 2.214891 6.603708 2.938925 37 H 4.826190 2.738203 2.728272 4.581820 2.162382 38 H 6.863471 5.067057 4.646696 2.673227 3.406842 39 H 6.182874 5.881437 4.632027 2.674419 3.407154 40 H 3.778451 4.032860 2.685237 4.591847 2.151397 41 H 4.886261 7.128789 6.269240 9.755600 6.899046 42 H 7.638087 10.050614 9.624049 13.922549 10.612540 43 H 6.513910 8.773879 8.661449 13.618663 9.866638 44 H 3.379847 5.136013 5.003906 9.876006 6.124085 45 H 2.551912 3.918847 3.530735 8.121782 4.475406 46 H 2.763979 4.793450 4.183915 8.566044 5.079271 47 H 2.689683 4.480797 4.392782 9.428158 5.578145 48 H 3.434282 5.703980 5.399763 10.234444 6.521950 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426821 1.400862 0.000000 25 C 2.414528 2.788911 2.410298 1.385655 0.000000 26 C 8.032256 9.073204 9.026369 7.917265 6.706576 27 C 8.697562 9.605107 9.358695 8.136137 7.051323 28 C 10.080355 10.988218 10.717690 9.473449 8.413015 29 C 10.841531 11.849048 11.704908 10.515433 9.373681 30 C 10.323887 11.431276 11.449935 10.355105 9.124457 31 C 8.970089 10.101232 10.181091 9.138481 7.876130 32 H 7.917243 8.365091 8.089090 7.319473 6.812131 33 H 9.096744 10.059815 10.113526 9.206196 8.149330 34 H 5.106750 6.000217 5.844639 4.726410 3.533580 35 H 6.800756 8.070078 8.397958 7.541052 6.166344 36 H 2.928515 4.248982 5.272022 5.286252 4.290064 37 H 1.085087 2.132821 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158354 3.409018 3.873519 39 H 3.873716 3.409324 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394009 2.142933 1.084233 41 H 8.249610 9.042507 8.664810 7.390215 6.406709 42 H 11.918943 12.915469 12.742527 11.532534 10.412692 43 H 11.054221 12.213818 12.315568 11.266707 10.003443 44 H 7.090877 8.248168 8.557975 7.779317 6.543224 45 H 5.418980 6.518628 6.814164 6.092881 4.902392 46 H 6.434518 7.421076 7.300059 6.144448 4.914857 47 H 6.773545 7.929197 8.084597 7.121588 5.810551 48 H 7.826555 8.928640 8.928153 7.816279 6.534876 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395956 2.380279 2.723385 2.395500 1.384939 32 H 5.626323 5.611820 6.434447 7.199664 7.211730 33 H 3.139083 3.651110 4.059730 4.058432 3.593001 34 H 3.193685 3.609096 4.993778 5.875526 5.632160 35 H 2.761127 4.038797 4.995883 5.052050 4.099011 36 H 7.294961 8.307921 9.595263 10.023950 9.208585 37 H 8.336544 9.142958 10.512598 11.160014 10.517950 38 H 10.052538 10.629935 12.015193 12.846586 12.382718 39 H 8.139590 8.173560 9.456775 10.591359 10.572973 40 H 5.885277 6.113553 7.452918 8.462774 8.305573 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411440 3.870182 3.380227 2.164331 1.084429 44 H 2.738362 3.986807 4.924684 4.980567 4.046572 45 H 3.459715 4.486824 5.711446 6.134234 5.429871 46 H 3.321291 3.651945 4.734078 5.439957 5.222887 47 H 4.004646 4.723695 5.636629 5.958196 5.404402 48 H 2.663038 3.187348 3.924799 4.234172 3.847350 31 32 33 34 35 31 C 0.000000 32 H 6.474749 0.000000 33 H 3.096635 4.161173 0.000000 34 H 4.431781 5.006258 4.955044 0.000000 35 H 2.827930 7.117712 4.774114 3.479570 0.000000 36 H 7.848881 8.734544 8.544537 5.221372 5.204330 37 H 9.140952 8.379668 9.278482 5.636671 6.814510 38 H 11.036722 9.124277 10.903862 7.024780 8.939326 39 H 9.433582 7.367207 9.477057 5.013433 8.079076 40 H 7.116478 6.442426 7.555921 2.745143 5.623862 41 H 3.368759 5.269179 4.209887 3.169421 4.519594 42 H 3.389588 7.981387 4.825447 6.929591 6.059130 43 H 2.135596 8.002044 4.102809 6.553201 4.570975 44 H 2.802974 5.152988 2.684246 3.639717 2.561262 45 H 4.102919 4.594120 3.789915 2.552692 3.023434 46 H 4.246933 7.399139 6.235497 2.645296 3.062039 47 H 4.425973 8.583119 6.822663 3.878726 2.513589 48 H 3.064511 7.871970 5.722026 3.742024 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306229 0.000000 38 H 4.708672 2.457352 0.000000 39 H 6.300852 4.958543 4.304358 0.000000 40 H 4.762387 4.299319 4.957738 2.473261 0.000000 41 H 8.205808 8.805919 10.089082 7.325655 5.423831 42 H 11.086978 12.243194 13.918277 11.567057 9.481673 43 H 9.720083 11.164966 13.133964 11.536909 9.226419 44 H 6.026948 7.105337 9.057745 8.292707 6.097774 45 H 4.824256 5.524349 7.339440 6.662749 4.587132 46 H 5.804903 6.869975 8.446134 6.371988 4.036510 47 H 5.371491 6.958556 8.857935 7.541273 5.154905 48 H 6.700659 8.106386 9.918051 8.081858 5.697039 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953017 2.522812 0.000000 44 H 4.472758 5.980393 4.525140 0.000000 45 H 4.562843 7.193157 6.080591 1.772827 0.000000 46 H 3.490851 6.395497 6.058333 4.762408 4.401568 47 H 4.892010 6.872571 5.984578 4.908076 4.821359 48 H 3.550088 5.131424 4.545187 4.413757 4.734833 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305668 0.0724292 0.0656208 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9869858573 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= -0.000015 -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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 184. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 2741 2595. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 184. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2207 1156. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 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 -0.000000046 0.000000041 -0.000000052 2 9 0.000000211 0.000000696 0.000000391 3 9 0.000000092 0.000000866 0.000000181 4 8 0.000000009 0.000000123 -0.000000150 5 7 0.000000173 0.000000035 0.000000421 6 7 0.000000257 -0.000000250 0.000000658 7 7 0.000000162 -0.000000016 0.000000693 8 7 -0.000000112 -0.000000114 -0.000000238 9 7 -0.000000426 -0.000001504 -0.000000783 10 6 0.000000285 -0.000000384 0.000000567 11 6 0.000000370 0.000000211 0.000000711 12 6 0.000000283 0.000000065 0.000000300 13 6 0.000000168 0.000000364 0.000000191 14 6 0.000000016 0.000000229 -0.000000032 15 6 -0.000000138 0.000000516 -0.000000251 16 6 -0.000000158 0.000000088 -0.000000179 17 6 -0.000000066 -0.000000211 -0.000000363 18 6 -0.000000169 -0.000000414 -0.000000078 19 6 -0.000000318 -0.000001342 -0.000000654 20 6 -0.000000211 -0.000000538 -0.000000460 21 6 -0.000000223 -0.000000806 -0.000000488 22 6 -0.000000257 -0.000001041 -0.000000506 23 6 -0.000000370 -0.000001040 -0.000000552 24 6 -0.000000377 -0.000000796 -0.000000685 25 6 -0.000000234 -0.000000604 -0.000000436 26 6 0.000000156 0.000000523 0.000000179 27 6 0.000000130 0.000000544 0.000000149 28 6 0.000000125 0.000000820 0.000000177 29 6 0.000000239 0.000001011 0.000000378 30 6 0.000000238 0.000000952 0.000000467 31 6 0.000000115 0.000000778 0.000000250 32 1 0.000000302 -0.000000431 0.000000668 33 1 0.000000395 0.000000321 0.000000815 34 1 -0.000000068 -0.000000068 0.000000027 35 1 0.000000066 0.000000493 0.000000062 36 1 -0.000000142 -0.000000410 -0.000000277 37 1 -0.000000191 -0.000000802 -0.000000323 38 1 -0.000000283 -0.000001233 -0.000000510 39 1 -0.000000319 -0.000000849 -0.000000626 40 1 -0.000000230 -0.000000429 -0.000000456 41 1 0.000000018 0.000000439 0.000000066 42 1 0.000000255 0.000001184 0.000000439 43 1 0.000000289 0.000001110 0.000000539 44 1 0.000000238 0.000000217 0.000000470 45 1 0.000000105 -0.000000040 0.000000319 46 1 -0.000000144 0.000000428 -0.000000385 47 1 -0.000000151 0.000000555 -0.000000406 48 1 -0.000000066 0.000000713 -0.000000230 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001504 RMS 0.000000480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000175 RMS 0.000000037 Search for a local minimum. Step number 100 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 100 DE= 1.36D-11 DEPred=-8.43D-12 R=-1.62D+00 Trust test=-1.62D+00 RLast= 6.50D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 0 0 0 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00205 0.00302 0.00323 0.00405 0.00692 Eigenvalues --- 0.00853 0.00957 0.01333 0.01450 0.01654 Eigenvalues --- 0.01805 0.01914 0.02036 0.02073 0.02078 Eigenvalues --- 0.02139 0.02150 0.02169 0.02184 0.02193 Eigenvalues --- 0.02202 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02261 0.02266 0.02279 0.02295 0.02400 Eigenvalues --- 0.02447 0.02500 0.03207 0.04552 0.04776 Eigenvalues --- 0.04901 0.05042 0.05431 0.05545 0.05599 Eigenvalues --- 0.05775 0.05912 0.06457 0.06702 0.07391 Eigenvalues --- 0.07419 0.08513 0.08638 0.09822 0.12694 Eigenvalues --- 0.14910 0.15360 0.15814 0.15889 0.15959 Eigenvalues --- 0.15988 0.16001 0.16002 0.16009 0.16018 Eigenvalues --- 0.16027 0.16075 0.16135 0.16925 0.18135 Eigenvalues --- 0.19080 0.19483 0.20739 0.21640 0.22102 Eigenvalues --- 0.22217 0.22870 0.23075 0.23483 0.23803 Eigenvalues --- 0.24213 0.24551 0.24803 0.24899 0.25011 Eigenvalues --- 0.25106 0.25371 0.25746 0.26242 0.26694 Eigenvalues --- 0.27448 0.28561 0.29541 0.29907 0.30734 Eigenvalues --- 0.32641 0.33548 0.34462 0.34503 0.34546 Eigenvalues --- 0.34667 0.34697 0.34784 0.35008 0.35348 Eigenvalues --- 0.35419 0.35447 0.35479 0.35496 0.35546 Eigenvalues --- 0.35674 0.35903 0.35992 0.36415 0.36958 Eigenvalues --- 0.39669 0.40884 0.41482 0.42174 0.42504 Eigenvalues --- 0.42964 0.43953 0.45501 0.45773 0.46769 Eigenvalues --- 0.46878 0.46954 0.47471 0.47696 0.47870 Eigenvalues --- 0.48083 0.48721 0.49311 0.51417 0.51806 Eigenvalues --- 0.52792 0.54078 0.54361 0.56681 0.59551 Eigenvalues --- 0.62390 0.68167 1.26541 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-2.11721823D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.05127313D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001859 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 0.00000 0.00000 0.00000 0.00000 3.27903 R2 3.23777 -0.00000 0.00000 -0.00000 -0.00000 3.23777 R3 2.55707 -0.00000 0.00000 0.00000 0.00000 2.55707 R4 2.53667 -0.00000 0.00000 -0.00000 -0.00000 2.53667 R5 2.64916 0.00000 0.00000 -0.00000 -0.00000 2.64916 R6 1.84578 0.00000 0.00000 0.00000 0.00000 1.84578 R7 2.54818 0.00000 0.00000 0.00000 0.00000 2.54818 R8 2.54156 -0.00000 0.00000 0.00000 0.00000 2.54156 R9 2.72919 -0.00000 0.00000 -0.00000 -0.00000 2.72919 R10 2.49586 -0.00000 0.00000 -0.00000 -0.00000 2.49586 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49618 -0.00000 0.00000 -0.00000 -0.00000 2.49618 R13 2.46433 0.00000 0.00000 0.00000 0.00000 2.46433 R14 2.60306 0.00000 0.00000 0.00000 0.00000 2.60306 R15 2.19649 -0.00000 0.00000 -0.00000 -0.00000 2.19649 R16 2.04433 0.00000 0.00000 0.00000 0.00000 2.04433 R17 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R18 2.93360 0.00000 0.00000 -0.00000 -0.00000 2.93360 R19 2.06229 -0.00000 0.00000 0.00000 0.00000 2.06229 R20 2.06255 0.00000 0.00000 0.00000 0.00000 2.06255 R21 2.95554 0.00000 0.00000 0.00000 0.00000 2.95554 R22 2.87914 0.00000 0.00000 0.00000 0.00000 2.87914 R23 2.89676 -0.00000 0.00000 -0.00000 -0.00000 2.89676 R24 2.84058 0.00000 0.00000 -0.00000 -0.00000 2.84058 R25 2.06661 0.00000 0.00000 -0.00000 -0.00000 2.06661 R26 2.06442 0.00000 0.00000 0.00000 0.00000 2.06442 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59095 -0.00000 0.00000 -0.00000 -0.00000 2.59094 R30 2.04201 0.00000 0.00000 0.00000 0.00000 2.04201 R31 2.77577 -0.00000 0.00000 -0.00000 -0.00000 2.77577 R32 2.70034 0.00000 0.00000 0.00000 0.00000 2.70034 R33 2.64985 -0.00000 0.00000 -0.00000 -0.00000 2.64985 R34 2.64868 -0.00000 0.00000 0.00000 0.00000 2.64868 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05052 0.00000 0.00000 0.00000 0.00000 2.05052 R37 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64725 0.00000 0.00000 0.00000 0.00000 2.64725 R40 2.61851 -0.00000 0.00000 -0.00000 -0.00000 2.61851 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 2.63625 0.00000 0.00000 -0.00000 -0.00000 2.63625 R44 2.63798 0.00000 0.00000 0.00000 0.00000 2.63798 R45 2.61936 0.00000 0.00000 0.00000 0.00000 2.61936 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61876 -0.00000 0.00000 -0.00000 -0.00000 2.61876 R48 2.62818 0.00000 0.00000 0.00000 0.00000 2.62818 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61715 -0.00000 0.00000 -0.00000 -0.00000 2.61715 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56465 0.00000 0.00000 -0.00000 -0.00000 1.56465 A2 1.85758 -0.00000 0.00000 0.00000 0.00000 1.85758 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.11036 0.00000 0.00000 0.00000 0.00000 2.11036 A5 2.25826 -0.00000 0.00000 -0.00000 -0.00000 2.25826 A6 1.78747 -0.00000 0.00000 -0.00000 -0.00000 1.78747 A7 1.78454 0.00000 0.00000 0.00000 0.00000 1.78454 A8 1.96018 0.00000 0.00000 -0.00000 -0.00000 1.96018 A9 2.01053 0.00000 0.00000 0.00000 0.00000 2.01053 A10 2.12142 -0.00000 0.00000 -0.00000 -0.00000 2.12142 A11 2.15121 -0.00000 0.00000 -0.00000 -0.00000 2.15121 A12 1.92827 0.00000 0.00000 0.00000 0.00000 1.92827 A13 2.14580 0.00000 0.00000 0.00000 0.00000 2.14580 A14 2.20906 -0.00000 0.00000 -0.00000 -0.00000 2.20906 A15 1.96613 0.00000 0.00000 0.00000 0.00000 1.96613 A16 1.90001 -0.00000 0.00000 -0.00000 -0.00000 1.90001 A17 1.85811 -0.00000 0.00000 0.00000 0.00000 1.85811 A18 1.92877 -0.00000 0.00000 -0.00000 -0.00000 1.92877 A19 1.91261 -0.00000 0.00000 0.00000 0.00000 1.91261 A20 1.89580 -0.00000 0.00000 -0.00000 -0.00000 1.89580 A21 1.91772 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 0.000111 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-7.126173D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963928 7.975238 6.692538 2 9 0 -2.001261 10.812192 2.800646 3 9 0 2.380796 9.369817 -0.041607 4 8 0 1.081696 8.427954 4.472778 5 7 0 1.113057 11.199953 5.092890 6 7 0 2.115477 10.928003 5.952821 7 7 0 2.702479 12.609305 4.559577 8 7 0 -0.488441 7.381184 6.490046 9 7 0 3.763517 4.213858 11.973990 10 6 0 3.041949 11.797879 5.593171 11 6 0 1.480415 12.199224 4.271087 12 6 0 -0.110830 10.433496 5.113689 13 6 0 -0.055745 9.193708 4.181045 14 6 0 -1.351869 8.340590 4.376920 15 6 0 -1.362346 7.116073 3.454839 16 6 0 -1.474213 7.892838 5.806629 17 6 0 -2.183559 7.277742 8.049044 18 6 0 -0.863939 7.032997 7.768804 19 6 0 2.979737 4.694526 11.262891 20 6 0 0.123598 6.439554 8.679948 21 6 0 -0.114764 6.363670 10.059697 22 6 0 0.815701 5.790180 10.909672 23 6 0 2.015251 5.284740 10.389202 24 6 0 2.268866 5.362410 9.013679 25 6 0 1.328754 5.935242 8.172198 26 6 0 0.065416 9.648016 2.731834 27 6 0 1.181930 9.294131 1.974006 28 6 0 1.294470 9.726226 0.661790 29 6 0 0.328222 10.510804 0.052517 30 6 0 -0.790360 10.871020 0.796339 31 6 0 -0.900855 10.438655 2.107410 32 1 0 3.995474 11.851808 6.101303 33 1 0 0.834173 12.593243 3.499034 34 1 0 0.907118 7.988419 5.327388 35 1 0 -2.211775 8.973378 4.140051 36 1 0 -2.733601 7.070149 8.955700 37 1 0 -1.028459 6.771491 10.479525 38 1 0 0.624296 5.738307 11.976026 39 1 0 3.197538 4.971582 8.611794 40 1 0 1.519889 5.989458 7.106323 41 1 0 1.956957 8.682333 2.418513 42 1 0 0.450739 10.829931 -0.976322 43 1 0 -1.578963 11.482782 0.372262 44 1 0 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6.330186 9.522014 4.977405 5.915257 18 C 2.540889 6.344951 8.774483 4.073719 5.332218 19 C 8.184030 11.569173 12.247806 7.977887 9.158274 20 C 3.980067 7.628970 9.473484 4.750997 6.042137 21 C 4.696024 8.720209 10.830562 6.075068 7.040338 22 C 6.069950 9.945461 11.627288 6.961481 7.949152 23 C 6.759905 10.211331 11.208178 6.764273 7.990909 24 C 6.292590 9.302467 9.903032 5.605954 7.126387 25 C 4.977759 7.982933 8.964914 4.467702 6.102938 26 C 5.259496 2.373014 3.623582 2.356324 3.013411 27 C 6.418112 3.622230 2.346423 2.646539 3.655728 28 C 7.587479 4.076257 1.342347 4.031676 4.673268 29 C 7.833085 3.615181 2.350270 4.944157 5.147451 30 C 6.919185 2.342432 3.607214 4.794723 4.710790 31 C 5.598937 1.353145 4.065700 3.683530 3.680830 32 H 7.988155 6.923581 6.819296 4.781733 3.122521 33 H 6.778643 3.420464 5.031764 4.284749 2.135278 34 H 4.104730 4.776693 5.736383 0.976743 3.226663 35 H 2.842043 2.284635 6.223756 3.354869 4.113399 36 H 2.448293 7.240436 10.601748 6.041252 6.839106 37 H 4.419990 8.731483 11.360833 6.578574 7.294738 38 H 6.767159 10.808582 12.676618 7.983868 8.800342 39 H 7.118227 9.742160 9.741298 5.792647 7.451199 40 H 4.921296 7.361802 7.953672 3.615777 5.600776 41 H 6.556095 4.511077 2.589298 2.247397 3.768669 42 H 8.866828 4.503122 2.594367 5.988346 6.116447 43 H 7.359816 2.554423 4.507282 5.764140 5.441626 44 H 4.149886 2.310159 6.143990 3.358791 2.072646 45 H 3.491395 3.838474 6.765821 2.722264 2.042162 46 H 4.205787 4.649471 5.472877 2.618294 5.172281 47 H 3.463377 4.388217 6.570841 3.938013 5.954074 48 H 4.608658 3.470423 4.877696 3.354514 5.254031 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432711 6.421988 0.000000 9 N 9.167892 11.250904 7.627892 0.000000 10 C 1.320751 1.357191 5.724966 9.937449 0.000000 11 C 2.201712 1.320921 5.658064 11.327548 2.085035 12 C 2.430045 3.599429 3.369504 10.037838 3.468639 13 C 3.295630 4.406517 2.967146 10.005782 4.286201 14 C 4.604418 5.890079 2.476140 10.045524 5.721691 15 C 5.732886 6.922344 3.169618 10.357280 6.774186 16 C 4.703135 6.422224 1.304069 8.888479 5.974164 17 C 6.016666 8.029652 2.305341 7.756306 7.332727 18 C 5.229320 7.356201 1.377481 6.858898 6.534022 19 C 8.234077 10.375694 6.482780 1.162331 9.088851 20 C 5.617026 7.854547 2.461083 5.390125 6.837881 21 C 6.532499 8.786133 3.730600 4.829831 7.710079 22 C 7.256516 9.507056 4.874954 3.508159 8.325492 23 C 7.178993 9.386483 5.085958 2.591288 8.153343 24 C 6.353598 8.517308 4.248166 3.509500 7.328902 25 C 5.520166 7.712410 2.867504 4.831651 6.630003 26 C 4.026894 4.366231 4.423737 11.341229 4.654987 27 C 4.401366 4.470753 5.181132 11.509711 4.777738 28 C 5.487562 5.048503 6.530434 12.823738 5.627073 29 C 6.179153 5.509482 7.204390 13.913098 6.302359 30 C 5.919159 5.420657 6.684939 13.783885 6.209288 31 C 4.911712 4.869175 5.359638 12.563991 5.435414 32 H 2.099964 2.150013 6.343744 9.637454 1.081812 33 H 3.230455 2.148390 6.153131 12.272735 3.145201 34 H 3.239206 5.016517 1.915227 8.159880 4.374944 35 H 5.082500 6.127468 3.320759 10.942017 6.139298 36 H 6.885774 8.919592 3.349169 7.712393 8.186270 37 H 6.903041 9.112944 4.071767 5.633644 8.106125 38 H 8.089225 10.321491 5.833798 3.489793 9.127119 39 H 6.612106 8.660275 4.888194 3.492683 7.465563 40 H 5.106322 7.190745 2.519939 5.646308 6.192258 41 H 4.190405 4.534431 4.924464 10.702246 4.578459 42 H 7.126991 6.235598 8.277836 14.915009 7.128080 43 H 6.715602 6.093719 7.445779 14.696239 6.979255 44 H 3.257742 3.958138 4.082526 10.968939 4.115929 45 H 2.515382 4.185040 2.759197 9.212355 3.745356 46 H 5.631209 6.950426 2.986332 9.629683 6.655983 47 H 6.631673 7.912926 3.468295 10.537645 7.735494 48 H 6.078905 6.931773 4.176432 11.319064 6.977635 11 12 13 14 15 11 C 0.000000 12 C 2.521871 0.000000 13 C 3.376540 1.552397 0.000000 14 C 4.787702 2.542295 1.564006 0.000000 15 C 5.880985 3.914509 2.559521 1.532902 0.000000 16 C 5.443591 2.965455 2.519293 1.503169 2.479273 17 C 7.205460 4.782395 4.812477 3.912269 4.669824 18 C 6.664827 4.379521 4.265427 3.667799 4.343455 19 C 10.365991 8.961030 8.922407 8.914773 9.256525 20 C 7.379214 5.359546 5.278036 4.930212 5.474255 21 C 8.372950 6.405193 6.524657 6.142686 6.763632 22 C 9.251405 7.484134 7.590642 7.340286 7.878859 23 C 9.248106 7.672089 7.623009 7.538119 7.927631 24 C 8.357982 6.825598 6.590677 6.593847 6.867440 25 C 7.380999 5.626826 5.335142 5.232167 5.557864 26 C 3.298512 2.514215 1.523578 2.534635 2.995326 27 C 3.715541 3.581480 2.532380 3.619859 3.661986 28 C 4.379193 4.721706 3.806811 4.767106 4.655394 29 C 4.687713 5.080768 4.350507 5.121816 5.094900 30 C 4.358259 4.392346 3.848281 4.420287 4.636208 31 C 3.667636 3.108357 2.562043 3.123455 3.614982 32 H 3.129842 4.455190 5.212031 6.625423 7.624775 33 H 1.081178 2.857385 3.579655 4.861535 5.901359 34 H 4.378964 2.657121 1.921961 2.475972 3.068859 35 H 4.904643 2.737497 2.167646 1.093602 2.154212 36 H 8.124712 5.740391 5.871776 4.948579 5.669385 37 H 8.619712 6.560832 6.817929 6.309394 7.041054 38 H 10.091703 8.347267 8.553595 8.271850 8.857517 39 H 8.604015 7.281109 6.931215 7.069758 7.210102 40 H 6.826516 5.136080 4.615961 4.607001 4.786426 41 H 4.003454 3.821817 2.723782 3.860114 3.813779 42 H 5.520009 6.128684 5.434352 6.172797 6.059307 43 H 5.007387 5.073219 4.697539 5.095315 5.349519 44 H 2.723467 1.091316 2.188169 2.813053 4.223481 45 H 3.300827 1.091453 2.176489 2.731045 4.174187 46 H 6.060770 4.218439 2.781334 2.167862 1.092443 47 H 6.834325 4.708121 3.511275 2.170684 1.092973 48 H 5.862043 4.237242 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735481 6.607680 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719644 3.026246 2.501490 3.716134 1.402242 22 C 5.975444 4.403588 3.772379 2.451178 2.423296 23 C 6.322856 5.203691 4.267625 1.428957 2.798838 24 C 5.540657 4.941974 3.762319 2.451604 2.423591 25 C 4.157490 3.762155 2.485095 3.717191 1.401621 26 C 3.860761 6.240899 5.750921 10.286363 6.758526 27 C 4.869057 7.231766 6.548129 10.520069 7.364668 28 C 6.123421 8.524277 7.900751 11.855019 8.744370 29 C 6.573608 8.983662 8.547366 12.904732 9.541987 30 C 5.868580 8.213062 7.959340 12.724442 9.089802 31 C 4.527046 6.851257 6.606909 11.483765 7.761480 32 H 6.758532 7.930714 7.043820 8.882589 7.136759 33 H 5.722538 7.619964 7.213241 11.281429 8.075560 34 H 2.430956 4.179086 3.163856 7.097582 3.775254 35 H 2.118737 4.261010 4.330079 9.797715 5.699552 36 H 3.489918 1.080586 2.214890 6.603706 2.938924 37 H 4.826186 2.738208 2.728271 4.581821 2.162382 38 H 6.863468 5.067059 4.646696 2.673227 3.406842 39 H 6.182876 5.881434 4.632026 2.674418 3.407154 40 H 3.778453 4.032856 2.685236 4.591847 2.151397 41 H 4.886262 7.128789 6.269240 9.755599 6.899046 42 H 7.638088 10.050613 9.624049 13.922549 10.612539 43 H 6.513909 8.773875 8.661448 13.618662 9.866636 44 H 3.379840 5.135998 5.003897 9.876004 6.124079 45 H 2.551911 3.918836 3.530729 8.121780 4.475401 46 H 2.763979 4.793456 4.183916 8.566038 5.079269 47 H 2.689683 4.480805 4.392783 9.428152 5.578143 48 H 3.434282 5.703984 5.399763 10.234439 6.521948 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426822 1.400862 0.000000 25 C 2.414528 2.788912 2.410298 1.385654 0.000000 26 C 8.032246 9.073195 9.026368 7.917272 6.706585 27 C 8.697552 9.605099 9.358694 8.136145 7.051332 28 C 10.080346 10.988210 10.717689 9.473457 8.413024 29 C 10.841522 11.849040 11.704908 10.515441 9.373689 30 C 10.323877 11.431267 11.449934 10.355112 9.124464 31 C 8.970079 10.101223 10.181090 9.138488 7.876137 32 H 7.917234 8.365088 8.089113 7.319522 6.812177 33 H 9.096723 10.059800 10.113534 9.206227 8.149359 34 H 5.106741 6.000209 5.844638 4.726417 3.533589 35 H 6.800753 8.070076 8.397957 7.541053 6.166346 36 H 2.928519 4.248984 5.272021 5.286247 4.290060 37 H 1.085087 2.132821 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158354 3.409018 3.873519 39 H 3.873716 3.409324 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394010 2.142933 1.084233 41 H 8.249601 9.042499 8.664809 7.390223 6.406718 42 H 11.918934 12.915461 12.742526 11.532541 10.412700 43 H 11.054211 12.213810 12.315567 11.266714 10.003450 44 H 7.090856 8.248150 8.557971 7.779327 6.543235 45 H 5.418958 6.518610 6.814162 6.092894 4.902406 46 H 6.434520 7.421077 7.300054 6.144437 4.914846 47 H 6.773551 7.929201 8.084591 7.121574 5.810536 48 H 7.826556 8.928639 8.928149 7.816272 6.534869 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395957 2.380279 2.723385 2.395500 1.384939 32 H 5.626311 5.611802 6.434425 7.199642 7.211712 33 H 3.139099 3.651135 4.059755 4.058450 3.593009 34 H 3.193686 3.609097 4.993778 5.875527 5.632160 35 H 2.761126 4.038796 4.995883 5.052049 4.099010 36 H 7.294958 8.307920 9.595262 10.023948 9.208582 37 H 8.336527 9.142942 10.512582 11.159997 10.517933 38 H 10.052525 10.629922 12.015180 12.846573 12.382705 39 H 8.139605 8.173576 9.456790 10.591373 10.572987 40 H 5.885295 6.113572 7.452936 8.462791 8.305589 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411440 3.870182 3.380227 2.164331 1.084430 44 H 2.738362 3.986808 4.924686 4.980569 4.046575 45 H 3.459716 4.486824 5.711446 6.134234 5.429872 46 H 3.321292 3.651947 4.734081 5.439960 5.222888 47 H 4.004647 4.723698 5.636632 5.958199 5.404405 48 H 2.663040 3.187350 3.924802 4.234175 3.847353 31 32 33 34 35 31 C 0.000000 32 H 6.474737 0.000000 33 H 3.096641 4.161173 0.000000 34 H 4.431781 5.006262 4.955059 0.000000 35 H 2.827929 7.117711 4.774110 3.479571 0.000000 36 H 7.848878 8.734546 8.544518 5.221370 5.204331 37 H 9.140935 8.379639 9.278440 5.636656 6.814504 38 H 11.036709 9.124259 10.903833 7.024769 8.939322 39 H 9.433596 7.367277 9.477106 5.013447 8.079080 40 H 7.116495 6.442495 7.555973 2.745167 5.623866 41 H 3.368759 5.269161 4.209914 3.169421 4.519594 42 H 3.389588 7.981363 4.825464 6.929591 6.059130 43 H 2.135596 8.002027 4.102810 6.553201 4.570973 44 H 2.802976 5.152989 2.684237 3.639716 2.561259 45 H 4.102921 4.594125 3.789910 2.552692 3.023437 46 H 4.246934 7.399135 6.235511 2.645292 3.062039 47 H 4.425975 8.583118 6.822669 3.878724 2.513591 48 H 3.064514 7.871963 5.722038 3.742021 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306240 0.000000 38 H 4.708677 2.457353 0.000000 39 H 6.300846 4.958543 4.304358 0.000000 40 H 4.762380 4.299319 4.957738 2.473261 0.000000 41 H 8.205808 8.805904 10.089069 7.325671 5.423852 42 H 11.086977 12.243178 13.918264 11.567071 9.481689 43 H 9.720079 11.164949 13.133951 11.536923 9.226434 44 H 6.026932 7.105301 9.057719 8.292728 6.097799 45 H 4.824244 5.524312 7.339415 6.662772 4.587163 46 H 5.804910 6.869981 8.446137 6.371973 4.036492 47 H 5.371501 6.958570 8.857943 7.541253 5.154880 48 H 6.700665 8.106389 9.918053 8.081847 5.697027 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953017 2.522813 0.000000 44 H 4.472758 5.980395 4.525143 0.000000 45 H 4.562841 7.193157 6.080593 1.772827 0.000000 46 H 3.490852 6.395499 6.058335 4.762405 4.401566 47 H 4.892012 6.872575 5.984580 4.908073 4.821360 48 H 3.550090 5.131428 4.545189 4.413757 4.734835 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305668 0.0724291 0.0656209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9869584752 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2274. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 2856 2396. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3304. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2600 479. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 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 -0.000000079 0.000000065 -0.000000190 2 9 0.000000235 0.000000690 0.000000412 3 9 0.000000128 0.000000839 0.000000160 4 8 0.000000015 0.000000155 -0.000000001 5 7 0.000000308 -0.000000007 0.000000538 6 7 0.000000132 -0.000000181 0.000000355 7 7 0.000000480 -0.000000007 0.000000772 8 7 -0.000000160 -0.000000114 -0.000000179 9 7 -0.000000476 -0.000001475 -0.000000826 10 6 0.000000269 -0.000000256 0.000000716 11 6 0.000000272 0.000000022 0.000000718 12 6 0.000000095 0.000000115 0.000000377 13 6 0.000000000 0.000000266 0.000000053 14 6 -0.000000007 0.000000389 -0.000000076 15 6 -0.000000070 0.000000523 -0.000000283 16 6 0.000000032 0.000000073 -0.000000044 17 6 -0.000000133 -0.000000315 -0.000000162 18 6 -0.000000065 -0.000000268 -0.000000478 19 6 -0.000000172 -0.000001424 -0.000000497 20 6 -0.000000198 -0.000000609 -0.000000366 21 6 -0.000000219 -0.000000822 -0.000000413 22 6 -0.000000413 -0.000001020 -0.000000479 23 6 -0.000000365 -0.000001025 -0.000000695 24 6 -0.000000248 -0.000000815 -0.000000638 25 6 -0.000000316 -0.000000546 -0.000000485 26 6 0.000000101 0.000000522 0.000000223 27 6 0.000000058 0.000000596 0.000000165 28 6 0.000000151 0.000000793 0.000000280 29 6 0.000000214 0.000001010 0.000000348 30 6 0.000000222 0.000000978 0.000000416 31 6 0.000000218 0.000000697 0.000000423 32 1 0.000000283 -0.000000422 0.000000637 33 1 0.000000355 0.000000320 0.000000721 34 1 -0.000000049 -0.000000046 -0.000000079 35 1 0.000000034 0.000000451 0.000000065 36 1 -0.000000176 -0.000000380 -0.000000298 37 1 -0.000000193 -0.000000847 -0.000000339 38 1 -0.000000285 -0.000001267 -0.000000496 39 1 -0.000000303 -0.000000820 -0.000000634 40 1 -0.000000215 -0.000000388 -0.000000453 41 1 0.000000044 0.000000422 0.000000022 42 1 0.000000242 0.000001190 0.000000422 43 1 0.000000294 0.000001114 0.000000529 44 1 0.000000214 0.000000238 0.000000472 45 1 0.000000167 -0.000000104 0.000000260 46 1 -0.000000176 0.000000405 -0.000000385 47 1 -0.000000171 0.000000561 -0.000000387 48 1 -0.000000073 0.000000721 -0.000000204 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001475 RMS 0.000000480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000222 RMS 0.000000042 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= 4.55D-13 DEPred=-7.13D-12 R=-6.38D-02 Trust test=-6.38D-02 RLast= 5.94D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 0 0 0 1 -1 1 -1 1 0 -1 1 Eigenvalues --- 0.00204 0.00316 0.00334 0.00408 0.00672 Eigenvalues --- 0.00852 0.00949 0.01321 0.01465 0.01656 Eigenvalues --- 0.01805 0.01913 0.02034 0.02072 0.02078 Eigenvalues --- 0.02139 0.02147 0.02168 0.02184 0.02193 Eigenvalues --- 0.02203 0.02211 0.02219 0.02236 0.02241 Eigenvalues --- 0.02261 0.02266 0.02282 0.02294 0.02394 Eigenvalues --- 0.02448 0.02500 0.03206 0.04549 0.04779 Eigenvalues --- 0.04869 0.05047 0.05418 0.05535 0.05596 Eigenvalues --- 0.05771 0.05911 0.06435 0.06705 0.07393 Eigenvalues --- 0.07413 0.08522 0.08641 0.09821 0.12706 Eigenvalues --- 0.14917 0.15370 0.15772 0.15889 0.15958 Eigenvalues --- 0.15989 0.16001 0.16002 0.16009 0.16018 Eigenvalues --- 0.16026 0.16074 0.16136 0.16936 0.18002 Eigenvalues --- 0.19107 0.19480 0.20786 0.21538 0.22082 Eigenvalues --- 0.22182 0.22857 0.23080 0.23484 0.23804 Eigenvalues --- 0.24226 0.24552 0.24803 0.24898 0.25012 Eigenvalues --- 0.25110 0.25380 0.25749 0.26258 0.26694 Eigenvalues --- 0.27481 0.28565 0.29542 0.29931 0.30744 Eigenvalues --- 0.32623 0.33507 0.34463 0.34501 0.34555 Eigenvalues --- 0.34688 0.34712 0.34815 0.35010 0.35347 Eigenvalues --- 0.35419 0.35448 0.35479 0.35496 0.35546 Eigenvalues --- 0.35674 0.35903 0.35991 0.36460 0.36901 Eigenvalues --- 0.39667 0.40897 0.41491 0.42214 0.42499 Eigenvalues --- 0.42971 0.43883 0.45504 0.45729 0.46774 Eigenvalues --- 0.46874 0.46957 0.47334 0.47691 0.47852 Eigenvalues --- 0.48080 0.48668 0.49354 0.51407 0.51788 Eigenvalues --- 0.52775 0.54090 0.54349 0.56680 0.59581 Eigenvalues --- 0.62400 0.68299 1.26549 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-3.94259891D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.04101241D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002798 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 -0.00000 0.00000 -0.00000 -0.00000 3.27903 R2 3.23777 0.00000 0.00000 0.00000 0.00000 3.23777 R3 2.55707 -0.00000 0.00000 -0.00000 -0.00000 2.55707 R4 2.53667 0.00000 0.00000 0.00000 0.00000 2.53667 R5 2.64916 0.00000 0.00000 0.00000 0.00000 2.64916 R6 1.84578 0.00000 0.00000 -0.00000 -0.00000 1.84578 R7 2.54818 -0.00000 0.00000 -0.00000 -0.00000 2.54818 R8 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R9 2.72919 0.00000 0.00000 0.00000 0.00000 2.72919 R10 2.49586 -0.00000 0.00000 0.00000 0.00000 2.49586 R11 2.56472 -0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49618 0.00000 0.00000 0.00000 0.00000 2.49618 R13 2.46433 -0.00000 0.00000 -0.00000 -0.00000 2.46433 R14 2.60306 -0.00000 0.00000 -0.00000 -0.00000 2.60306 R15 2.19649 -0.00000 0.00000 0.00000 0.00000 2.19649 R16 2.04433 -0.00000 0.00000 0.00000 0.00000 2.04433 R17 2.04313 0.00000 0.00000 -0.00000 -0.00000 2.04313 R18 2.93360 -0.00000 0.00000 0.00000 0.00000 2.93360 R19 2.06229 0.00000 0.00000 -0.00000 -0.00000 2.06229 R20 2.06255 -0.00000 0.00000 -0.00000 -0.00000 2.06255 R21 2.95554 -0.00000 0.00000 -0.00000 -0.00000 2.95554 R22 2.87914 -0.00000 0.00000 -0.00000 -0.00000 2.87914 R23 2.89676 -0.00000 0.00000 0.00000 0.00000 2.89677 R24 2.84058 -0.00000 0.00000 0.00000 0.00000 2.84058 R25 2.06661 0.00000 0.00000 0.00000 0.00000 2.06661 R26 2.06442 -0.00000 0.00000 -0.00000 -0.00000 2.06442 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06500 -0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59094 0.00000 0.00000 0.00000 0.00000 2.59095 R30 2.04201 0.00000 0.00000 -0.00000 -0.00000 2.04201 R31 2.77577 0.00000 0.00000 0.00000 0.00000 2.77577 R32 2.70034 0.00000 0.00000 0.00000 0.00000 2.70034 R33 2.64985 0.00000 0.00000 0.00000 0.00000 2.64985 R34 2.64868 -0.00000 0.00000 -0.00000 -0.00000 2.64868 R35 2.61651 0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05052 -0.00000 0.00000 -0.00000 -0.00000 2.05052 R37 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64725 0.00000 0.00000 -0.00000 -0.00000 2.64725 R40 2.61851 0.00000 0.00000 0.00000 0.00000 2.61851 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 2.63625 -0.00000 0.00000 0.00000 0.00000 2.63625 R44 2.63798 -0.00000 0.00000 -0.00000 -0.00000 2.63798 R45 2.61936 -0.00000 0.00000 -0.00000 -0.00000 2.61936 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61876 0.00000 0.00000 0.00000 0.00000 2.61876 R48 2.62818 0.00000 0.00000 -0.00000 -0.00000 2.62818 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61715 0.00000 0.00000 0.00000 0.00000 2.61716 R51 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56465 -0.00000 0.00000 -0.00000 -0.00000 1.56465 A2 1.85758 0.00000 0.00000 -0.00000 -0.00000 1.85758 A3 1.91396 -0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.11036 -0.00000 0.00000 -0.00000 -0.00000 2.11036 A5 2.25826 0.00000 0.00000 0.00000 0.00000 2.25826 A6 1.78747 0.00000 0.00000 0.00000 0.00000 1.78747 A7 1.78454 -0.00000 0.00000 0.00000 0.00000 1.78454 A8 1.96018 -0.00000 0.00000 0.00000 0.00000 1.96018 A9 2.01053 -0.00000 0.00000 -0.00000 -0.00000 2.01053 A10 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A11 2.15121 -0.00000 0.00000 0.00000 0.00000 2.15121 A12 1.92827 0.00000 0.00000 -0.00000 -0.00000 1.92827 A13 2.14580 -0.00000 0.00000 -0.00000 -0.00000 2.14580 A14 2.20906 -0.00000 0.00000 0.00000 0.00000 2.20906 A15 1.96613 -0.00000 0.00000 -0.00000 -0.00000 1.96613 A16 1.90001 0.00000 0.00000 0.00000 0.00000 1.90001 A17 1.85811 0.00000 0.00000 -0.00000 -0.00000 1.85811 A18 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A19 1.91261 0.00000 0.00000 -0.00000 -0.00000 1.91261 A20 1.89580 -0.00000 0.00000 0.00000 0.00000 1.89580 A21 1.91772 -0.00000 0.00000 -0.00000 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0.01441 D103 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D104 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D105 -0.01260 0.00000 0.00000 -0.00000 -0.00000 -0.01260 D106 3.12606 0.00000 0.00000 0.00000 0.00000 3.12607 D107 -3.13848 0.00000 0.00000 -0.00000 -0.00000 -3.13848 D108 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D109 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D110 -0.00037 0.00000 0.00000 -0.00000 -0.00000 -0.00037 D111 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D112 -3.14090 -0.00000 0.00000 -0.00000 -0.00000 -3.14090 D113 -3.14117 -0.00000 0.00000 -0.00000 -0.00000 -3.14117 D114 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D115 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D116 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D117 0.00007 -0.00000 0.00000 -0.00000 -0.00000 0.00007 D118 -3.14079 -0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D120 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D121 3.13842 0.00000 0.00000 0.00000 0.00000 3.13842 D122 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D123 -0.00389 -0.00000 0.00000 0.00000 0.00000 -0.00389 D124 3.14058 -0.00000 0.00000 -0.00000 -0.00000 3.14058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000166 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.630058D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963931 7.975230 6.692537 2 9 0 -2.001260 10.812202 2.800649 3 9 0 2.380779 9.369799 -0.041617 4 8 0 1.081693 8.427957 4.472776 5 7 0 1.113068 11.199950 5.092887 6 7 0 2.115475 10.928005 5.952835 7 7 0 2.702509 12.609280 4.559572 8 7 0 -0.488440 7.381195 6.490051 9 7 0 3.763522 4.213871 11.973995 10 6 0 3.041959 11.797869 5.593184 11 6 0 1.480445 12.199204 4.271072 12 6 0 -0.110825 10.433503 5.113686 13 6 0 -0.055748 9.193713 4.181044 14 6 0 -1.351873 8.340599 4.376924 15 6 0 -1.362357 7.116081 3.454842 16 6 0 -1.474213 7.892845 5.806633 17 6 0 -2.183562 7.277731 8.049042 18 6 0 -0.863940 7.032998 7.768805 19 6 0 2.979741 4.694536 11.262895 20 6 0 0.123598 6.439556 8.679950 21 6 0 -0.114785 6.363627 10.059693 22 6 0 0.815681 5.790140 10.909668 23 6 0 2.015254 5.284747 10.389204 24 6 0 2.268890 5.362461 9.013688 25 6 0 1.328776 5.935290 8.172207 26 6 0 0.065412 9.648017 2.731832 27 6 0 1.181921 9.294124 1.974000 28 6 0 1.294459 9.726215 0.661783 29 6 0 0.328211 10.510797 0.052512 30 6 0 -0.790366 10.871021 0.796337 31 6 0 -0.900857 10.438659 2.107410 32 1 0 3.995478 11.851798 6.101327 33 1 0 0.834217 12.593214 3.499003 34 1 0 0.907116 7.988424 5.327387 35 1 0 -2.211778 8.973389 4.140059 36 1 0 -2.733607 7.070132 8.955695 37 1 0 -1.028499 6.771411 10.479517 38 1 0 0.624259 5.738232 11.976017 39 1 0 3.197580 4.971670 8.611808 40 1 0 1.519928 5.989539 7.106337 41 1 0 1.956946 8.682323 2.418506 42 1 0 0.450726 10.829920 -0.976329 43 1 0 -1.578967 11.482785 0.372262 44 1 0 -0.940216 11.085504 4.834442 45 1 0 -0.254942 10.108845 6.145721 46 1 0 -0.479330 6.499207 3.636943 47 1 0 -2.254909 6.511477 3.634830 48 1 0 -1.362599 7.423919 2.406347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911409 0.000000 3 F 8.709741 5.418604 0.000000 4 O 4.636742 4.240900 4.791079 0.000000 5 N 5.438715 3.886354 5.596398 2.840680 0.000000 6 N 5.921690 5.186251 6.199342 3.083751 1.348438 7 N 7.624468 5.333736 5.636371 4.485313 2.190196 8 N 2.553808 5.260430 7.406055 2.762323 4.370330 9 N 9.343460 12.685462 13.148022 9.012159 10.157748 10 C 7.203600 5.848405 6.171196 4.056384 2.080486 11 C 6.592263 4.025940 5.235974 3.797629 1.344936 12 C 4.083637 3.011195 5.823805 2.419727 1.444226 13 C 4.031108 2.882710 4.878374 1.401878 2.494509 14 C 2.845047 3.002527 5.874985 2.437019 3.842450 15 C 3.712929 3.807554 5.596029 2.954758 5.048654 16 C 1.735187 4.223311 7.158518 2.932265 4.259155 17 C 1.713355 6.330193 9.522012 4.977408 5.915271 18 C 2.540889 6.344955 8.774481 4.073721 5.332222 19 C 8.184031 11.569175 12.247809 7.977890 9.158268 20 C 3.980068 7.628973 9.473485 4.750999 6.042137 21 C 4.696023 8.720225 10.830575 6.075084 7.040369 22 C 6.069949 9.945474 11.627301 6.961495 7.949178 23 C 6.759906 10.211333 11.208179 6.764276 7.990904 24 C 6.292593 9.302457 9.903021 5.605942 7.126352 25 C 4.977762 7.982922 8.964902 4.467687 6.102900 26 C 5.259498 2.373014 3.623582 2.356324 3.013414 27 C 6.418112 3.622230 2.346423 2.646540 3.655731 28 C 7.587478 4.076257 1.342347 4.031676 4.673273 29 C 7.833086 3.615181 2.350270 4.944157 5.147457 30 C 6.919188 2.342432 3.607214 4.794723 4.710795 31 C 5.598942 1.353145 4.065700 3.683529 3.680833 32 H 7.988159 6.923590 6.819335 4.781736 3.122521 33 H 6.778670 3.420472 5.031724 4.284722 2.135277 34 H 4.104731 4.776691 5.736383 0.976743 3.226656 35 H 2.842042 2.284638 6.223756 3.354870 4.113400 36 H 2.448293 7.240443 10.601747 6.041255 6.839122 37 H 4.419988 8.731510 11.360856 6.578601 7.294796 38 H 6.767158 10.808603 12.676638 7.983889 8.800385 39 H 7.118230 9.742141 9.741276 5.792623 7.451139 40 H 4.921300 7.361779 7.953645 3.615740 5.600705 41 H 6.556093 4.511077 2.589297 2.247398 3.768672 42 H 8.866828 4.503122 2.594368 5.988346 6.116453 43 H 7.359820 2.554423 4.507282 5.764140 5.441631 44 H 4.149909 2.310156 6.143989 3.358791 2.072648 45 H 3.491410 3.838469 6.765823 2.722264 2.042161 46 H 4.205775 4.649471 5.472872 2.618299 5.172281 47 H 3.463359 4.388215 6.570835 3.938016 5.954072 48 H 4.608648 3.470421 4.877690 3.354517 5.254030 6 7 8 9 10 6 N 0.000000 7 N 2.261078 0.000000 8 N 4.432701 6.421977 0.000000 9 N 9.167880 11.250880 7.627894 0.000000 10 C 1.320751 1.357191 5.724954 9.937425 0.000000 11 C 2.201712 1.320922 5.658055 11.327533 2.085035 12 C 2.430045 3.599430 3.369505 10.037840 3.468639 13 C 3.295637 4.406514 2.967146 10.005785 4.286205 14 C 4.604418 5.890077 2.476141 10.045527 5.721691 15 C 5.732892 6.922340 3.169623 10.357288 6.774189 16 C 4.703131 6.422222 1.304069 8.888480 5.974159 17 C 6.016669 8.029664 2.305341 7.756307 7.332731 18 C 5.229316 7.356199 1.377481 6.858899 6.534016 19 C 8.234065 10.375672 6.482781 1.162331 9.088830 20 C 5.617019 7.854539 2.461083 5.390126 6.837870 21 C 6.532525 8.786163 3.730604 4.829831 7.710104 22 C 7.256536 9.507077 4.874957 3.508159 8.325510 23 C 7.178982 9.386465 5.085959 2.591289 8.153324 24 C 6.353554 8.517251 4.248164 3.509501 7.328845 25 C 5.520119 7.712355 2.867501 4.831652 6.629946 26 C 4.026908 4.366233 4.423737 11.341232 4.655000 27 C 4.401388 4.470753 5.181131 11.509714 4.777758 28 C 5.487586 5.048507 6.530433 12.823741 5.627097 29 C 6.179174 5.509493 7.204390 13.913101 6.302382 30 C 5.919174 5.420669 6.684939 13.783888 6.209307 31 C 4.911723 4.869183 5.359638 12.563993 5.435427 32 H 2.099965 2.150013 6.343730 9.637424 1.081812 33 H 3.230454 2.148390 6.153124 12.272722 3.145201 34 H 3.239206 5.016502 1.915226 8.159883 4.374937 35 H 5.082500 6.127472 3.320759 10.942019 6.139300 36 H 6.885779 8.919608 3.349169 7.712395 8.186277 37 H 6.903094 9.113007 4.071774 5.633643 8.106180 38 H 8.089264 10.321535 5.833802 3.489793 9.127158 39 H 6.612036 8.660185 4.888191 3.492685 7.465474 40 H 5.106241 7.190653 2.519932 5.646309 6.192165 41 H 4.190430 4.534426 4.924462 10.702250 4.578478 42 H 7.127013 6.235611 8.277836 14.915012 7.128107 43 H 6.715615 6.093734 7.445780 14.696241 6.979274 44 H 3.257738 3.958142 4.082530 10.968943 4.115929 45 H 2.515374 4.185040 2.759196 9.212358 3.745350 46 H 5.631219 6.950420 2.986337 9.629693 6.655988 47 H 6.631676 7.912923 3.468300 10.537655 7.735496 48 H 6.078914 6.931771 4.176435 11.319072 6.977642 11 12 13 14 15 11 C 0.000000 12 C 2.521872 0.000000 13 C 3.376533 1.552397 0.000000 14 C 4.787699 2.542295 1.564005 0.000000 15 C 5.880977 3.914509 2.559521 1.532902 0.000000 16 C 5.443591 2.965459 2.519294 1.503169 2.479272 17 C 7.205477 4.782411 4.812483 3.912268 4.669816 18 C 6.664830 4.379529 4.265430 3.667799 4.343454 19 C 10.365978 8.961033 8.922410 8.914776 9.256532 20 C 7.379212 5.359553 5.278039 4.930213 5.474258 21 C 8.372983 6.405224 6.524675 6.142691 6.763629 22 C 9.251430 7.484160 7.590657 7.340291 7.878858 23 C 9.248096 7.672092 7.623012 7.538122 7.927636 24 C 8.357937 6.825580 6.590666 6.593846 6.867453 25 C 7.380953 5.626804 5.335130 5.232166 5.557877 26 C 3.298505 2.514215 1.523577 2.534633 2.995324 27 C 3.715528 3.581481 2.532380 3.619857 3.661982 28 C 4.379182 4.721707 3.806811 4.767103 4.655389 29 C 4.687709 5.080768 4.350507 5.121814 5.094896 30 C 4.358261 4.392345 3.848280 4.420286 4.636204 31 C 3.667637 3.108355 2.562042 3.123454 3.614980 32 H 3.129842 4.455190 5.212037 6.625423 7.624781 33 H 1.081178 2.857386 3.579640 4.861529 5.901345 34 H 4.378947 2.657120 1.921960 2.475972 3.068862 35 H 4.904647 2.737496 2.167646 1.093602 2.154212 36 H 8.124734 5.740408 5.871782 4.948577 5.669376 37 H 8.619775 6.560883 6.817959 6.309403 7.041045 38 H 10.091748 8.347305 8.553617 8.271857 8.857513 39 H 8.603940 7.281073 6.931195 7.069755 7.210119 40 H 6.826436 5.136033 4.615931 4.606996 4.786447 41 H 4.003437 3.821820 2.723783 3.860112 3.813775 42 H 5.520007 6.128684 5.434352 6.172795 6.059302 43 H 5.007393 5.073217 4.697539 5.095314 5.349516 44 H 2.723474 1.091316 2.188170 2.813057 4.223484 45 H 3.300829 1.091452 2.176488 2.731042 4.174186 46 H 6.060760 4.218442 2.781336 2.167863 1.092443 47 H 6.834319 4.708121 3.511274 2.170683 1.092973 48 H 5.862034 4.237242 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735482 6.607681 5.696574 0.000000 20 C 3.594579 2.534476 1.468873 4.227796 0.000000 21 C 4.719647 3.026242 2.501491 3.716134 1.402242 22 C 5.975446 4.403586 3.772379 2.451178 2.423296 23 C 6.322857 5.203691 4.267626 1.428957 2.798839 24 C 5.540656 4.941977 3.762320 2.451604 2.423591 25 C 4.157489 3.762159 2.485095 3.717191 1.401621 26 C 3.860761 6.240902 5.750923 10.286366 6.758529 27 C 4.869056 7.231767 6.548129 10.520072 7.364670 28 C 6.123419 8.524277 7.900751 11.855022 8.744372 29 C 6.573607 8.983663 8.547367 12.904735 9.541988 30 C 5.868580 8.213066 7.959342 12.724444 9.089805 31 C 4.527047 6.851262 6.606912 11.483767 7.761483 32 H 6.758526 7.930713 7.043810 8.882561 7.136743 33 H 5.722541 7.619987 7.213248 11.281418 8.075562 34 H 2.430955 4.179088 3.163858 7.097585 3.775257 35 H 2.118737 4.261009 4.330079 9.797716 5.699552 36 H 3.489917 1.080586 2.214891 6.603709 2.938925 37 H 4.826192 2.738200 2.728272 4.581820 2.162382 38 H 6.863472 5.067055 4.646697 2.673227 3.406843 39 H 6.182874 5.881438 4.632027 2.674419 3.407154 40 H 3.778450 4.032862 2.685237 4.591847 2.151397 41 H 4.886260 7.128789 6.269240 9.755602 6.899047 42 H 7.638087 10.050614 9.624049 13.922552 10.612541 43 H 6.513910 8.773880 8.661450 13.618665 9.866639 44 H 3.379849 5.136020 5.003910 9.876009 6.124089 45 H 2.551913 3.918854 3.530739 8.121785 4.475409 46 H 2.763978 4.793446 4.183914 8.566046 5.079271 47 H 2.689682 4.480793 4.392781 9.428161 5.578145 48 H 3.434282 5.703977 5.399762 10.234446 6.521950 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426822 1.400862 0.000000 25 C 2.414528 2.788911 2.410298 1.385655 0.000000 26 C 8.032262 9.073209 9.026370 7.917261 6.706572 27 C 8.697567 9.605113 9.358697 8.136134 7.051319 28 C 10.080360 10.988223 10.717691 9.473446 8.413011 29 C 10.841537 11.849053 11.704910 10.515430 9.373678 30 C 10.323892 11.431281 11.449937 10.355102 9.124453 31 C 8.970094 10.101237 10.181092 9.138477 7.876126 32 H 7.917255 8.365102 8.089087 7.319457 6.812115 33 H 9.096758 10.059827 10.113526 9.206185 8.149318 34 H 5.106756 6.000222 5.844641 4.726407 3.533575 35 H 6.800757 8.070080 8.397958 7.541051 6.166343 36 H 2.928513 4.248980 5.272023 5.286254 4.290067 37 H 1.085087 2.132820 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158354 3.409018 3.873519 39 H 3.873716 3.409325 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394009 2.142933 1.084233 41 H 8.249616 9.042513 8.664812 7.390212 6.406705 42 H 11.918949 12.915475 12.742528 11.532531 10.412688 43 H 11.054226 12.213823 12.315569 11.266704 10.003440 44 H 7.090889 8.248177 8.557977 7.779312 6.543218 45 H 5.418992 6.518638 6.814167 6.092875 4.902384 46 H 6.434515 7.421075 7.300061 6.144452 4.914862 47 H 6.773540 7.929194 8.084598 7.121595 5.810557 48 H 7.826554 8.928639 8.928155 7.816283 6.534879 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395956 2.380279 2.723385 2.395500 1.384939 32 H 5.626328 5.611829 6.434458 7.199673 7.211736 33 H 3.139076 3.651099 4.059719 4.058424 3.592996 34 H 3.193685 3.609096 4.993778 5.875526 5.632160 35 H 2.761127 4.038796 4.995883 5.052050 4.099011 36 H 7.294962 8.307922 9.595263 10.023950 9.208586 37 H 8.336554 9.142967 10.512607 11.160023 10.517960 38 H 10.052546 10.629943 12.015201 12.846594 12.382726 39 H 8.139583 8.173554 9.456768 10.591352 10.572967 40 H 5.885268 6.113543 7.452909 8.462766 8.305565 41 H 2.146774 1.082843 2.148179 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164334 43 H 3.411440 3.870182 3.380227 2.164331 1.084429 44 H 2.738362 3.986808 4.924685 4.980567 4.046572 45 H 3.459715 4.486825 5.711446 6.134234 5.429870 46 H 3.321291 3.651944 4.734077 5.439956 5.222886 47 H 4.004645 4.723694 5.636627 5.958193 5.404401 48 H 2.663037 3.187345 3.924796 4.234169 3.847349 31 32 33 34 35 31 C 0.000000 32 H 6.474754 0.000000 33 H 3.096631 4.161173 0.000000 34 H 4.431780 5.006258 4.955038 0.000000 35 H 2.827931 7.117713 4.774115 3.479570 0.000000 36 H 7.848883 8.734547 8.544547 5.221373 5.204329 37 H 9.140962 8.379691 9.278506 5.636680 6.814513 38 H 11.036729 9.124296 10.903881 7.024788 8.939328 39 H 9.433576 7.367178 9.477035 5.013427 8.079075 40 H 7.116470 6.442396 7.555897 2.745130 5.623860 41 H 3.368759 5.269189 4.209877 3.169421 4.519594 42 H 3.389588 7.981398 4.825439 6.929591 6.059130 43 H 2.135596 8.002050 4.102806 6.553201 4.570975 44 H 2.802974 5.152987 2.684250 3.639717 2.561263 45 H 4.102918 4.594118 3.789917 2.552692 3.023433 46 H 4.246933 7.399143 6.235492 2.645298 3.062039 47 H 4.425972 8.583121 6.822659 3.878727 2.513589 48 H 3.064511 7.871974 5.722019 3.742024 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306222 0.000000 38 H 4.708669 2.457352 0.000000 39 H 6.300855 4.958543 4.304358 0.000000 40 H 4.762391 4.299319 4.957737 2.473260 0.000000 41 H 8.205809 8.805928 10.089090 7.325648 5.423821 42 H 11.086978 12.243203 13.918285 11.567051 9.481665 43 H 9.720084 11.164975 13.133972 11.536903 9.226412 44 H 6.026955 7.105355 9.057759 8.292697 6.097760 45 H 4.824263 5.524369 7.339455 6.662737 4.587116 46 H 5.804899 6.869971 8.446132 6.371995 4.036519 47 H 5.371485 6.958548 8.857929 7.541283 5.154917 48 H 6.700656 8.106384 9.918050 8.081862 5.697044 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953017 2.522812 0.000000 44 H 4.472759 5.980393 4.525139 0.000000 45 H 4.562844 7.193157 6.080591 1.772827 0.000000 46 H 3.490849 6.395495 6.058333 4.762409 4.401568 47 H 4.892008 6.872568 5.984576 4.908076 4.821359 48 H 3.550086 5.131422 4.545185 4.413757 4.734833 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305668 0.0724292 0.0656208 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9868582150 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2396. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 1331 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 629. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2282 255. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 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 0.000000005 -0.000000013 0.000000090 2 9 0.000000185 0.000000701 0.000000383 3 9 0.000000074 0.000000881 0.000000187 4 8 0.000000040 0.000000126 -0.000000296 5 7 -0.000000030 -0.000000097 0.000000466 6 7 0.000000332 -0.000000174 0.000000774 7 7 0.000000195 -0.000000077 0.000000801 8 7 -0.000000044 -0.000000068 -0.000000394 9 7 -0.000000454 -0.000001485 -0.000000812 10 6 0.000000279 -0.000000372 0.000000381 11 6 0.000000461 0.000000282 0.000000748 12 6 0.000000440 0.000000034 0.000000230 13 6 0.000000218 0.000000436 0.000000227 14 6 0.000000040 0.000000123 -0.000000038 15 6 -0.000000177 0.000000532 -0.000000218 16 6 -0.000000233 0.000000077 -0.000000228 17 6 -0.000000161 -0.000000121 -0.000000459 18 6 -0.000000278 -0.000000481 0.000000133 19 6 -0.000000366 -0.000001313 -0.000000709 20 6 -0.000000196 -0.000000527 -0.000000435 21 6 -0.000000235 -0.000000806 -0.000000519 22 6 -0.000000152 -0.000001075 -0.000000559 23 6 -0.000000371 -0.000001051 -0.000000471 24 6 -0.000000414 -0.000000794 -0.000000635 25 6 -0.000000185 -0.000000616 -0.000000431 26 6 0.000000196 0.000000514 0.000000148 27 6 0.000000160 0.000000520 0.000000135 28 6 0.000000082 0.000000843 0.000000139 29 6 0.000000281 0.000000998 0.000000394 30 6 0.000000250 0.000000935 0.000000492 31 6 0.000000063 0.000000822 0.000000165 32 1 0.000000248 -0.000000439 0.000000649 33 1 0.000000351 0.000000360 0.000000785 34 1 -0.000000096 -0.000000115 0.000000165 35 1 0.000000086 0.000000527 0.000000063 36 1 -0.000000110 -0.000000420 -0.000000287 37 1 -0.000000180 -0.000000794 -0.000000321 38 1 -0.000000280 -0.000001225 -0.000000515 39 1 -0.000000325 -0.000000856 -0.000000617 40 1 -0.000000231 -0.000000443 -0.000000481 41 1 0.000000008 0.000000448 0.000000092 42 1 0.000000261 0.000001180 0.000000449 43 1 0.000000282 0.000001111 0.000000540 44 1 0.000000233 0.000000224 0.000000458 45 1 0.000000073 -0.000000017 0.000000371 46 1 -0.000000122 0.000000440 -0.000000383 47 1 -0.000000142 0.000000550 -0.000000415 48 1 -0.000000061 0.000000713 -0.000000242 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001485 RMS 0.000000487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000278 RMS 0.000000062 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= 9.09D-13 DEPred=-1.63D-11 R=-5.58D-02 Trust test=-5.58D-02 RLast= 8.90D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 0 0 0 1 -1 1 -1 1 0 -1 Eigenvalues --- 0.00207 0.00302 0.00324 0.00403 0.00693 Eigenvalues --- 0.00851 0.00957 0.01336 0.01452 0.01654 Eigenvalues --- 0.01805 0.01914 0.02034 0.02072 0.02078 Eigenvalues --- 0.02139 0.02150 0.02169 0.02184 0.02193 Eigenvalues --- 0.02203 0.02211 0.02220 0.02236 0.02241 Eigenvalues --- 0.02261 0.02266 0.02281 0.02295 0.02401 Eigenvalues --- 0.02447 0.02500 0.03212 0.04553 0.04775 Eigenvalues --- 0.04900 0.05039 0.05430 0.05545 0.05597 Eigenvalues --- 0.05776 0.05916 0.06463 0.06699 0.07392 Eigenvalues --- 0.07425 0.08522 0.08641 0.09822 0.12694 Eigenvalues --- 0.14908 0.15370 0.15836 0.15889 0.15959 Eigenvalues --- 0.15990 0.16001 0.16002 0.16009 0.16018 Eigenvalues --- 0.16025 0.16080 0.16135 0.16933 0.18140 Eigenvalues --- 0.19086 0.19485 0.20744 0.21645 0.22104 Eigenvalues --- 0.22221 0.22861 0.23071 0.23483 0.23797 Eigenvalues --- 0.24217 0.24580 0.24805 0.24898 0.25012 Eigenvalues --- 0.25110 0.25378 0.25748 0.26257 0.26687 Eigenvalues --- 0.27452 0.28559 0.29543 0.29908 0.30734 Eigenvalues --- 0.32668 0.33545 0.34463 0.34505 0.34546 Eigenvalues --- 0.34655 0.34703 0.34788 0.35007 0.35348 Eigenvalues --- 0.35419 0.35449 0.35480 0.35496 0.35547 Eigenvalues --- 0.35674 0.35904 0.35991 0.36405 0.36967 Eigenvalues --- 0.39690 0.40964 0.41456 0.42182 0.42496 Eigenvalues --- 0.42954 0.43964 0.45497 0.45727 0.46779 Eigenvalues --- 0.46876 0.46956 0.47461 0.47697 0.47858 Eigenvalues --- 0.48082 0.48706 0.49310 0.51461 0.51703 Eigenvalues --- 0.52794 0.54089 0.54360 0.56688 0.59552 Eigenvalues --- 0.62348 0.68266 1.26582 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-6.17361986D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.06896208D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002936 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 0.00000 0.00000 0.00000 0.00000 3.27903 R2 3.23777 -0.00000 0.00000 -0.00000 -0.00000 3.23777 R3 2.55707 0.00000 0.00000 0.00000 0.00000 2.55707 R4 2.53667 -0.00000 0.00000 -0.00000 -0.00000 2.53667 R5 2.64916 0.00000 0.00000 -0.00000 -0.00000 2.64916 R6 1.84578 0.00000 0.00000 0.00000 0.00000 1.84578 R7 2.54818 0.00000 0.00000 0.00000 0.00000 2.54818 R8 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R9 2.72919 -0.00000 0.00000 -0.00000 -0.00000 2.72919 R10 2.49586 -0.00000 0.00000 -0.00000 -0.00000 2.49586 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49618 -0.00000 0.00000 -0.00000 -0.00000 2.49618 R13 2.46433 -0.00000 0.00000 0.00000 0.00000 2.46433 R14 2.60306 0.00000 0.00000 0.00000 0.00000 2.60306 R15 2.19649 -0.00000 0.00000 -0.00000 -0.00000 2.19649 R16 2.04433 -0.00000 0.00000 -0.00000 -0.00000 2.04433 R17 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R18 2.93360 0.00000 0.00000 -0.00000 -0.00000 2.93360 R19 2.06229 -0.00000 0.00000 0.00000 0.00000 2.06229 R20 2.06255 0.00000 0.00000 0.00000 0.00000 2.06255 R21 2.95554 0.00000 0.00000 0.00000 0.00000 2.95554 R22 2.87914 0.00000 0.00000 0.00000 0.00000 2.87914 R23 2.89677 -0.00000 0.00000 -0.00000 -0.00000 2.89676 R24 2.84058 0.00000 0.00000 -0.00000 -0.00000 2.84058 R25 2.06661 0.00000 0.00000 -0.00000 -0.00000 2.06661 R26 2.06442 0.00000 0.00000 0.00000 0.00000 2.06442 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59095 -0.00000 0.00000 -0.00000 -0.00000 2.59094 R30 2.04201 -0.00000 0.00000 0.00000 0.00000 2.04201 R31 2.77577 -0.00000 0.00000 -0.00000 -0.00000 2.77577 R32 2.70034 -0.00000 0.00000 -0.00000 -0.00000 2.70034 R33 2.64985 -0.00000 0.00000 -0.00000 -0.00000 2.64985 R34 2.64868 0.00000 0.00000 0.00000 0.00000 2.64868 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05052 0.00000 0.00000 0.00000 0.00000 2.05052 R37 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R38 2.04967 -0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64725 -0.00000 0.00000 0.00000 0.00000 2.64725 R40 2.61851 -0.00000 0.00000 -0.00000 -0.00000 2.61851 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 2.63625 0.00000 0.00000 -0.00000 -0.00000 2.63625 R44 2.63798 0.00000 0.00000 0.00000 0.00000 2.63798 R45 2.61936 0.00000 0.00000 0.00000 0.00000 2.61936 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61876 -0.00000 0.00000 -0.00000 -0.00000 2.61876 R48 2.62818 0.00000 0.00000 0.00000 0.00000 2.62818 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61716 -0.00000 0.00000 -0.00000 -0.00000 2.61715 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56465 0.00000 0.00000 0.00000 0.00000 1.56465 A2 1.85758 -0.00000 0.00000 0.00000 0.00000 1.85758 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.11036 0.00000 0.00000 0.00000 0.00000 2.11036 A5 2.25826 -0.00000 0.00000 -0.00000 -0.00000 2.25826 A6 1.78747 -0.00000 0.00000 -0.00000 -0.00000 1.78747 A7 1.78454 0.00000 0.00000 -0.00000 -0.00000 1.78454 A8 1.96018 0.00000 0.00000 -0.00000 -0.00000 1.96018 A9 2.01053 0.00000 0.00000 0.00000 0.00000 2.01053 A10 2.12142 -0.00000 0.00000 -0.00000 -0.00000 2.12142 A11 2.15121 -0.00000 0.00000 -0.00000 -0.00000 2.15121 A12 1.92827 0.00000 0.00000 0.00000 0.00000 1.92827 A13 2.14580 0.00000 0.00000 -0.00000 -0.00000 2.14580 A14 2.20906 -0.00000 0.00000 -0.00000 -0.00000 2.20906 A15 1.96613 0.00000 0.00000 0.00000 0.00000 1.96613 A16 1.90001 -0.00000 0.00000 -0.00000 -0.00000 1.90001 A17 1.85811 -0.00000 0.00000 0.00000 0.00000 1.85811 A18 1.92877 -0.00000 0.00000 -0.00000 -0.00000 1.92877 A19 1.91261 -0.00000 0.00000 0.00000 0.00000 1.91261 A20 1.89580 -0.00000 0.00000 -0.00000 -0.00000 1.89580 A21 1.91772 0.00000 0.00000 0.00000 0.00000 1.91772 A22 1.92664 0.00000 0.00000 -0.00000 -0.00000 1.92664 A23 1.87161 -0.00000 0.00000 0.00000 0.00000 1.87161 A24 1.90814 -0.00000 0.00000 -0.00000 -0.00000 1.90814 A25 1.91361 0.00000 0.00000 -0.00000 -0.00000 1.91361 A26 1.92589 0.00000 0.00000 0.00000 0.00000 1.92589 A27 1.94557 0.00000 0.00000 -0.00000 -0.00000 1.94557 A28 1.92735 -0.00000 0.00000 -0.00000 -0.00000 1.92735 A29 1.88481 -0.00000 0.00000 -0.00000 -0.00000 1.88481 A30 1.91094 0.00000 0.00000 0.00000 0.00000 1.91094 A31 1.90346 0.00000 0.00000 0.00000 0.00000 1.90346 A32 1.89059 -0.00000 0.00000 0.00000 0.00000 1.89059 A33 1.92333 -0.00000 0.00000 -0.00000 -0.00000 1.92333 A34 1.92668 0.00000 0.00000 0.00000 0.00000 1.92668 A35 1.93064 0.00000 0.00000 0.00000 0.00000 1.93064 A36 1.89681 0.00000 0.00000 0.00000 0.00000 1.89681 A37 1.89567 0.00000 0.00000 -0.00000 -0.00000 1.89567 A38 1.88984 -0.00000 0.00000 0.00000 0.00000 1.88984 A39 1.98237 -0.00000 0.00000 -0.00000 -0.00000 1.98237 A40 2.14282 0.00000 0.00000 0.00000 0.00000 2.14282 A41 2.15772 -0.00000 0.00000 -0.00000 -0.00000 2.15772 A42 1.92753 0.00000 0.00000 0.00000 0.00000 1.92753 A43 2.10674 0.00000 0.00000 0.00000 0.00000 2.10675 A44 2.24865 -0.00000 0.00000 -0.00000 -0.00000 2.24865 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08828 -0.00000 0.00000 -0.00000 -0.00000 2.08828 A47 2.20485 0.00000 0.00000 0.00000 0.00000 2.20485 A48 2.11523 -0.00000 0.00000 -0.00000 -0.00000 2.11523 A49 2.09293 0.00000 0.00000 -0.00000 -0.00000 2.09293 A50 2.07503 0.00000 0.00000 0.00000 0.00000 2.07503 A51 2.10856 0.00000 0.00000 -0.00000 -0.00000 2.10856 A52 2.09844 0.00000 0.00000 -0.00000 -0.00000 2.09844 A53 2.07604 -0.00000 0.00000 0.00000 0.00000 2.07604 A54 2.09029 0.00000 0.00000 -0.00000 -0.00000 2.09029 A55 2.09989 -0.00000 0.00000 0.00000 0.00000 2.09989 A56 2.09297 -0.00000 0.00000 0.00000 0.00000 2.09297 A57 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A58 2.09562 -0.00000 0.00000 -0.00000 -0.00000 2.09562 A59 2.09378 -0.00000 0.00000 0.00000 0.00000 2.09378 A60 2.09023 0.00000 0.00000 0.00000 0.00000 2.09023 A61 2.09301 -0.00000 0.00000 -0.00000 -0.00000 2.09301 A62 2.09994 0.00000 0.00000 0.00000 0.00000 2.09994 A63 2.10844 -0.00000 0.00000 -0.00000 -0.00000 2.10844 A64 2.08255 0.00000 0.00000 -0.00000 -0.00000 2.08255 A65 2.09216 0.00000 0.00000 0.00000 0.00000 2.09216 A66 2.09985 -0.00000 0.00000 -0.00000 -0.00000 2.09985 A67 2.14042 0.00000 0.00000 0.00000 0.00000 2.14042 A68 2.04281 -0.00000 0.00000 -0.00000 -0.00000 2.04281 A69 2.09460 -0.00000 0.00000 -0.00000 -0.00000 2.09460 A70 2.08652 -0.00000 0.00000 -0.00000 -0.00000 2.08652 A71 2.10207 0.00000 0.00000 0.00000 0.00000 2.10207 A72 2.07032 0.00000 0.00000 0.00000 0.00000 2.07032 A73 2.07626 -0.00000 0.00000 -0.00000 -0.00000 2.07626 A74 2.13661 0.00000 0.00000 0.00000 0.00000 2.13661 A75 2.06268 0.00000 0.00000 0.00000 0.00000 2.06268 A76 2.10028 -0.00000 0.00000 -0.00000 -0.00000 2.10028 A77 2.12022 0.00000 0.00000 0.00000 0.00000 2.12022 A78 2.08244 0.00000 0.00000 0.00000 0.00000 2.08244 A79 2.11981 -0.00000 0.00000 0.00000 0.00000 2.11981 A80 2.08094 -0.00000 0.00000 -0.00000 -0.00000 2.08094 A81 2.08299 0.00000 0.00000 0.00000 0.00000 2.08299 A82 2.05295 -0.00000 0.00000 -0.00000 -0.00000 2.05295 A83 2.14724 -0.00000 0.00000 -0.00000 -0.00000 2.14724 A84 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 A85 3.14243 -0.00000 0.00000 -0.00000 -0.00000 3.14243 D1 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D2 3.11763 0.00000 0.00000 0.00001 0.00001 3.11764 D3 0.00680 -0.00000 0.00000 -0.00000 -0.00000 0.00680 D4 -3.11241 -0.00000 0.00000 0.00000 0.00000 -3.11240 D5 1.26821 -0.00000 0.00000 -0.00000 -0.00000 1.26821 D6 -0.83759 0.00000 0.00000 -0.00000 -0.00000 -0.83759 D7 -2.93621 -0.00000 0.00000 -0.00000 -0.00000 -2.93622 D8 0.00279 -0.00000 0.00000 -0.00000 -0.00000 0.00279 D9 3.11014 -0.00000 0.00000 -0.00000 -0.00000 3.11014 D10 -0.00386 0.00000 0.00000 0.00000 0.00000 -0.00386 D11 -3.13549 0.00000 0.00000 0.00000 0.00000 -3.13549 D12 -3.10744 0.00000 0.00000 0.00000 0.00000 -3.10744 D13 0.04412 0.00000 0.00000 0.00000 0.00000 0.04412 D14 -1.56807 0.00000 0.00000 0.00002 0.00002 -1.56805 D15 2.56939 0.00000 0.00000 0.00002 0.00002 2.56941 D16 0.52868 0.00000 0.00000 0.00002 0.00002 0.52871 D17 1.53179 0.00000 0.00000 0.00002 0.00002 1.53181 D18 -0.61393 0.00000 0.00000 0.00002 0.00002 -0.61391 D19 -2.65464 0.00000 0.00000 0.00002 0.00002 -2.65462 D20 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D21 3.13317 0.00000 0.00000 -0.00000 -0.00000 3.13317 D22 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D23 -3.13523 0.00000 0.00000 0.00000 0.00000 -3.13523 D24 0.00303 0.00000 0.00000 -0.00000 -0.00000 0.00303 D25 3.13421 0.00000 0.00000 -0.00000 -0.00000 3.13421 D26 -0.00791 -0.00000 0.00000 -0.00000 -0.00000 -0.00791 D27 -3.12469 -0.00000 0.00000 -0.00001 -0.00001 -3.12469 D28 0.01347 -0.00000 0.00000 0.00000 0.00000 0.01347 D29 3.14091 0.00000 0.00000 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0.00000 0.00106 D121 3.13842 -0.00000 0.00000 -0.00000 -0.00000 3.13842 D122 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 D123 -0.00389 0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14058 0.00000 0.00000 0.00000 0.00000 3.14058 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 0.000029 0.000004 NO Predicted change in Energy=-1.872294D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963928 7.975239 6.692538 2 9 0 -2.001262 10.812191 2.800645 3 9 0 2.380797 9.369818 -0.041606 4 8 0 1.081696 8.427954 4.472778 5 7 0 1.113056 11.199953 5.092891 6 7 0 2.115477 10.928003 5.952821 7 7 0 2.702478 12.609306 4.559578 8 7 0 -0.488442 7.381183 6.490046 9 7 0 3.763517 4.213858 11.973990 10 6 0 3.041948 11.797879 5.593170 11 6 0 1.480413 12.199225 4.271089 12 6 0 -0.110830 10.433496 5.113690 13 6 0 -0.055745 9.193708 4.181045 14 6 0 -1.351869 8.340590 4.376920 15 6 0 -1.362345 7.116072 3.454838 16 6 0 -1.474213 7.892837 5.806629 17 6 0 -2.183559 7.277743 8.049045 18 6 0 -0.863940 7.032997 7.768804 19 6 0 2.979737 4.694526 11.262891 20 6 0 0.123598 6.439554 8.679948 21 6 0 -0.114763 6.363672 10.059697 22 6 0 0.815702 5.790182 10.909672 23 6 0 2.015251 5.284739 10.389201 24 6 0 2.268865 5.362407 9.013679 25 6 0 1.328752 5.935240 8.172198 26 6 0 0.065417 9.648016 2.731834 27 6 0 1.181931 9.294131 1.974006 28 6 0 1.294471 9.726226 0.661790 29 6 0 0.328222 10.510804 0.052517 30 6 0 -0.790360 10.871020 0.796339 31 6 0 -0.900855 10.438655 2.107410 32 1 0 3.995474 11.851807 6.101302 33 1 0 0.834170 12.593244 3.499036 34 1 0 0.907118 7.988418 5.327388 35 1 0 -2.211775 8.973378 4.140051 36 1 0 -2.733601 7.070150 8.955701 37 1 0 -1.028457 6.771495 10.479525 38 1 0 0.624298 5.738311 11.976026 39 1 0 3.197536 4.971578 8.611793 40 1 0 1.519887 5.989454 7.106323 41 1 0 1.956957 8.682334 2.418514 42 1 0 0.450740 10.829931 -0.976322 43 1 0 -1.578962 11.482781 0.372261 44 1 0 -0.940226 11.085491 4.834446 45 1 0 -0.254945 10.108836 6.145724 46 1 0 -0.479315 6.499203 3.636942 47 1 0 -2.254894 6.511463 3.634823 48 1 0 -1.362585 7.423910 2.406343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911401 0.000000 3 F 8.709743 5.418604 0.000000 4 O 4.636740 4.240901 4.791078 0.000000 5 N 5.438700 3.886351 5.596393 2.840687 0.000000 6 N 5.921685 5.186247 6.199313 3.083743 1.348438 7 N 7.624451 5.333726 5.636369 4.485329 2.190196 8 N 2.553808 5.260429 7.406057 2.762324 4.370337 9 N 9.343459 12.685461 13.148018 9.012155 10.157756 10 C 7.203592 5.848397 6.171167 4.056386 2.080486 11 C 6.592242 4.025932 5.235988 3.797650 1.344937 12 C 4.083621 3.011198 5.823803 2.419728 1.444225 13 C 4.031103 2.882711 4.878374 1.401877 2.494510 14 C 2.845049 3.002527 5.874988 2.437019 3.842451 15 C 3.712942 3.807555 5.596035 2.954754 5.048655 16 C 1.735187 4.223309 7.158521 2.932266 4.259155 17 C 1.713355 6.330186 9.522014 4.977405 5.915256 18 C 2.540889 6.344951 8.774483 4.073719 5.332218 19 C 8.184030 11.569173 12.247805 7.977887 9.158274 20 C 3.980067 7.628970 9.473484 4.750996 6.042136 21 C 4.696024 8.720208 10.830561 6.075067 7.040336 22 C 6.069950 9.945460 11.627287 6.961480 7.949151 23 C 6.759905 10.211331 11.208177 6.764273 7.990909 24 C 6.292590 9.302468 9.903032 5.605954 7.126389 25 C 4.977759 7.982933 8.964915 4.467703 6.102939 26 C 5.259495 2.373014 3.623582 2.356324 3.013411 27 C 6.418112 3.622230 2.346423 2.646539 3.655728 28 C 7.587479 4.076257 1.342347 4.031676 4.673268 29 C 7.833085 3.615181 2.350270 4.944157 5.147451 30 C 6.919185 2.342432 3.607214 4.794723 4.710790 31 C 5.598937 1.353145 4.065700 3.683530 3.680830 32 H 7.988155 6.923581 6.819294 4.781732 3.122521 33 H 6.778642 3.420464 5.031766 4.284751 2.135278 34 H 4.104730 4.776693 5.736383 0.976743 3.226664 35 H 2.842043 2.284635 6.223756 3.354869 4.113399 36 H 2.448293 7.240435 10.601748 6.041252 6.839104 37 H 4.419990 8.731482 11.360832 6.578573 7.294735 38 H 6.767160 10.808582 12.676617 7.983867 8.800340 39 H 7.118227 9.742161 9.741299 5.792647 7.451201 40 H 4.921296 7.361803 7.953673 3.615778 5.600779 41 H 6.556095 4.511077 2.589298 2.247397 3.768669 42 H 8.866828 4.503122 2.594367 5.988346 6.116447 43 H 7.359816 2.554423 4.507282 5.764140 5.441626 44 H 4.149885 2.310159 6.143989 3.358791 2.072646 45 H 3.491393 3.838474 6.765821 2.722265 2.042162 46 H 4.205788 4.649471 5.472877 2.618293 5.172281 47 H 3.463379 4.388217 6.570841 3.938013 5.954074 48 H 4.608658 3.470423 4.877696 3.354514 5.254031 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432712 6.421989 0.000000 9 N 9.167892 11.250905 7.627892 0.000000 10 C 1.320751 1.357191 5.724967 9.937449 0.000000 11 C 2.201712 1.320921 5.658064 11.327548 2.085035 12 C 2.430046 3.599429 3.369504 10.037837 3.468639 13 C 3.295630 4.406517 2.967146 10.005781 4.286201 14 C 4.604417 5.890079 2.476140 10.045524 5.721691 15 C 5.732886 6.922345 3.169618 10.357280 6.774185 16 C 4.703135 6.422224 1.304069 8.888479 5.974164 17 C 6.016665 8.029651 2.305341 7.756307 7.332727 18 C 5.229320 7.356201 1.377481 6.858898 6.534022 19 C 8.234077 10.375694 6.482780 1.162331 9.088852 20 C 5.617026 7.854547 2.461083 5.390125 6.837881 21 C 6.532497 8.786132 3.730600 4.829831 7.710078 22 C 7.256514 9.507054 4.874953 3.508159 8.325491 23 C 7.178993 9.386484 5.085958 2.591288 8.153344 24 C 6.353600 8.517311 4.248166 3.509500 7.328904 25 C 5.520168 7.712412 2.867504 4.831651 6.630005 26 C 4.026893 4.366231 4.423737 11.341229 4.654987 27 C 4.401365 4.470753 5.181132 11.509710 4.777737 28 C 5.487561 5.048503 6.530434 12.823738 5.627072 29 C 6.179152 5.509482 7.204390 13.913097 6.302357 30 C 5.919159 5.420656 6.684939 13.783885 6.209287 31 C 4.911711 4.869174 5.359638 12.563991 5.435413 32 H 2.099964 2.150013 6.343745 9.637455 1.081812 33 H 3.230455 2.148390 6.153131 12.272735 3.145201 34 H 3.239206 5.016518 1.915227 8.159879 4.374944 35 H 5.082500 6.127468 3.320759 10.942017 6.139298 36 H 6.885773 8.919591 3.349169 7.712393 8.186269 37 H 6.903038 9.112941 4.071767 5.633644 8.106122 38 H 8.089223 10.321488 5.833798 3.489794 9.127116 39 H 6.612109 8.660279 4.888194 3.492683 7.465567 40 H 5.106326 7.190749 2.519939 5.646308 6.192262 41 H 4.190404 4.534431 4.924464 10.702245 4.578458 42 H 7.126990 6.235598 8.277836 14.915009 7.128079 43 H 6.715601 6.093718 7.445779 14.696239 6.979254 44 H 3.257742 3.958137 4.082526 10.968939 4.115929 45 H 2.515383 4.185040 2.759197 9.212355 3.745356 46 H 5.631209 6.950426 2.986332 9.629683 6.655982 47 H 6.631673 7.912926 3.468294 10.537645 7.735494 48 H 6.078905 6.931774 4.176431 11.319064 6.977635 11 12 13 14 15 11 C 0.000000 12 C 2.521871 0.000000 13 C 3.376541 1.552397 0.000000 14 C 4.787702 2.542295 1.564006 0.000000 15 C 5.880985 3.914509 2.559521 1.532902 0.000000 16 C 5.443591 2.965455 2.519293 1.503169 2.479273 17 C 7.205459 4.782394 4.812477 3.912269 4.669824 18 C 6.664827 4.379520 4.265426 3.667799 4.343456 19 C 10.365992 8.961030 8.922406 8.914773 9.256525 20 C 7.379214 5.359545 5.278035 4.930211 5.474255 21 C 8.372948 6.405191 6.524656 6.142686 6.763632 22 C 9.251404 7.484133 7.590641 7.340286 7.878859 23 C 9.248106 7.672088 7.623009 7.538119 7.927630 24 C 8.357984 6.825599 6.590677 6.593846 6.867440 25 C 7.381000 5.626827 5.335143 5.232167 5.557864 26 C 3.298513 2.514215 1.523578 2.534635 2.995326 27 C 3.715542 3.581480 2.532380 3.619859 3.661986 28 C 4.379194 4.721706 3.806811 4.767106 4.655394 29 C 4.687713 5.080768 4.350507 5.121816 5.094901 30 C 4.358259 4.392346 3.848281 4.420287 4.636208 31 C 3.667636 3.108357 2.562043 3.123455 3.614982 32 H 3.129842 4.455190 5.212030 6.625422 7.624774 33 H 1.081178 2.857385 3.579656 4.861535 5.901360 34 H 4.378965 2.657121 1.921961 2.475972 3.068859 35 H 4.904643 2.737497 2.167647 1.093602 2.154213 36 H 8.124711 5.740390 5.871776 4.948579 5.669386 37 H 8.619709 6.560830 6.817928 6.309393 7.041054 38 H 10.091700 8.347265 8.553594 8.271850 8.857517 39 H 8.604018 7.281111 6.931216 7.069758 7.210101 40 H 6.826520 5.136082 4.615963 4.607001 4.786425 41 H 4.003455 3.821817 2.723782 3.860114 3.813779 42 H 5.520010 6.128684 5.434352 6.172797 6.059308 43 H 5.007387 5.073219 4.697540 5.095315 5.349519 44 H 2.723466 1.091316 2.188169 2.813053 4.223481 45 H 3.300827 1.091453 2.176489 2.731045 4.174187 46 H 6.060770 4.218439 2.781334 2.167862 1.092443 47 H 6.834325 4.708121 3.511275 2.170684 1.092973 48 H 5.862044 4.237243 2.826585 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735481 6.607680 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719644 3.026246 2.501490 3.716134 1.402242 22 C 5.975444 4.403589 3.772379 2.451178 2.423296 23 C 6.322856 5.203691 4.267625 1.428957 2.798838 24 C 5.540657 4.941974 3.762319 2.451604 2.423591 25 C 4.157490 3.762155 2.485095 3.717191 1.401621 26 C 3.860761 6.240899 5.750921 10.286363 6.758526 27 C 4.869058 7.231766 6.548129 10.520069 7.364668 28 C 6.123421 8.524276 7.900751 11.855018 8.744370 29 C 6.573608 8.983662 8.547366 12.904732 9.541986 30 C 5.868580 8.213062 7.959340 12.724442 9.089802 31 C 4.527046 6.851257 6.606909 11.483764 7.761480 32 H 6.758532 7.930713 7.043820 8.882590 7.136759 33 H 5.722539 7.619963 7.213241 11.281430 8.075560 34 H 2.430956 4.179086 3.163856 7.097582 3.775254 35 H 2.118737 4.261010 4.330079 9.797715 5.699552 36 H 3.489918 1.080586 2.214890 6.603707 2.938924 37 H 4.826186 2.738208 2.728271 4.581821 2.162382 38 H 6.863469 5.067060 4.646696 2.673227 3.406842 39 H 6.182876 5.881434 4.632026 2.674418 3.407154 40 H 3.778454 4.032855 2.685236 4.591847 2.151397 41 H 4.886262 7.128788 6.269240 9.755598 6.899045 42 H 7.638088 10.050613 9.624049 13.922548 10.612539 43 H 6.513909 8.773875 8.661448 13.618662 9.866636 44 H 3.379840 5.135997 5.003897 9.876003 6.124078 45 H 2.551911 3.918835 3.530729 8.121781 4.475401 46 H 2.763979 4.793456 4.183916 8.566037 5.079269 47 H 2.689683 4.480806 4.392783 9.428151 5.578143 48 H 3.434282 5.703985 5.399763 10.234438 6.521948 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426822 1.400862 0.000000 25 C 2.414528 2.788912 2.410298 1.385654 0.000000 26 C 8.032245 9.073194 9.026368 7.917272 6.706585 27 C 8.697552 9.605098 9.358694 8.136146 7.051332 28 C 10.080345 10.988209 10.717689 9.473457 8.413024 29 C 10.841521 11.849039 11.704907 10.515441 9.373690 30 C 10.323876 11.431267 11.449934 10.355112 9.124465 31 C 8.970078 10.101222 10.181090 9.138488 7.876138 32 H 7.917233 8.365087 8.089113 7.319524 6.812179 33 H 9.096721 10.059798 10.113535 9.206228 8.149361 34 H 5.106740 6.000208 5.844638 4.726418 3.533590 35 H 6.800752 8.070076 8.397957 7.541053 6.166346 36 H 2.928520 4.248985 5.272021 5.286247 4.290059 37 H 1.085087 2.132821 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158354 3.409019 3.873519 39 H 3.873716 3.409324 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394010 2.142933 1.084233 41 H 8.249600 9.042498 8.664808 7.390223 6.406719 42 H 11.918934 12.915461 12.742526 11.532541 10.412700 43 H 11.054210 12.213809 12.315566 11.266714 10.003451 44 H 7.090854 8.248149 8.557971 7.779327 6.543236 45 H 5.418957 6.518609 6.814162 6.092895 4.902407 46 H 6.434520 7.421077 7.300054 6.144436 4.914845 47 H 6.773552 7.929201 8.084591 7.121573 5.810535 48 H 7.826556 8.928639 8.928149 7.816271 6.534869 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395957 2.380279 2.723385 2.395500 1.384939 32 H 5.626310 5.611800 6.434423 7.199640 7.211711 33 H 3.139100 3.651137 4.059758 4.058452 3.593010 34 H 3.193686 3.609097 4.993778 5.875526 5.632160 35 H 2.761126 4.038796 4.995883 5.052049 4.099010 36 H 7.294958 8.307920 9.595262 10.023948 9.208582 37 H 8.336526 9.142941 10.512581 11.159996 10.517932 38 H 10.052524 10.629921 12.015179 12.846572 12.382704 39 H 8.139605 8.173576 9.456791 10.591374 10.572988 40 H 5.885297 6.113573 7.452937 8.462792 8.305590 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411440 3.870182 3.380227 2.164331 1.084430 44 H 2.738362 3.986808 4.924686 4.980569 4.046575 45 H 3.459716 4.486824 5.711446 6.134234 5.429872 46 H 3.321292 3.651947 4.734081 5.439960 5.222888 47 H 4.004647 4.723698 5.636632 5.958199 5.404405 48 H 2.663040 3.187350 3.924802 4.234176 3.847353 31 32 33 34 35 31 C 0.000000 32 H 6.474736 0.000000 33 H 3.096642 4.161173 0.000000 34 H 4.431781 5.006262 4.955060 0.000000 35 H 2.827929 7.117711 4.774110 3.479571 0.000000 36 H 7.848877 8.734546 8.544516 5.221370 5.204331 37 H 9.140934 8.379636 9.278437 5.636655 6.814504 38 H 11.036708 9.124256 10.903831 7.024768 8.939322 39 H 9.433597 7.367281 9.477109 5.013448 8.079080 40 H 7.116496 6.442499 7.555976 2.745169 5.623866 41 H 3.368759 5.269159 4.209917 3.169421 4.519594 42 H 3.389588 7.981361 4.825466 6.929591 6.059130 43 H 2.135596 8.002026 4.102811 6.553201 4.570973 44 H 2.802976 5.152989 2.684236 3.639716 2.561259 45 H 4.102921 4.594125 3.789910 2.552692 3.023437 46 H 4.246934 7.399134 6.235512 2.645292 3.062039 47 H 4.425975 8.583117 6.822670 3.878723 2.513591 48 H 3.064514 7.871962 5.722039 3.742021 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306241 0.000000 38 H 4.708677 2.457353 0.000000 39 H 6.300846 4.958543 4.304358 0.000000 40 H 4.762380 4.299319 4.957738 2.473261 0.000000 41 H 8.205808 8.805902 10.089068 7.325671 5.423853 42 H 11.086977 12.243176 13.918263 11.567072 9.481690 43 H 9.720079 11.164948 13.133950 11.536923 9.226434 44 H 6.026931 7.105299 9.057717 8.292730 6.097801 45 H 4.824242 5.524310 7.339413 6.662774 4.587166 46 H 5.804910 6.869982 8.446138 6.371971 4.036490 47 H 5.371502 6.958571 8.857944 7.541251 5.154878 48 H 6.700665 8.106390 9.918053 8.081847 5.697026 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953017 2.522813 0.000000 44 H 4.472758 5.980395 4.525143 0.000000 45 H 4.562841 7.193157 6.080593 1.772827 0.000000 46 H 3.490852 6.395499 6.058335 4.762405 4.401566 47 H 4.892012 6.872575 5.984580 4.908073 4.821360 48 H 3.550090 5.131428 4.545190 4.413757 4.734835 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305668 0.0724291 0.0656209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9869585270 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2025. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1351 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2025. Iteration 1 A^-1*A deviation from orthogonality is 2.90D-15 for 1109 585. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 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 -0.000000044 0.000000061 -0.000000198 2 9 0.000000236 0.000000687 0.000000414 3 9 0.000000136 0.000000837 0.000000157 4 8 0.000000032 0.000000164 -0.000000007 5 7 0.000000334 0.000000005 0.000000538 6 7 0.000000123 -0.000000215 0.000000351 7 7 0.000000503 -0.000000073 0.000000854 8 7 -0.000000110 -0.000000125 -0.000000204 9 7 -0.000000446 -0.000001495 -0.000000797 10 6 0.000000303 -0.000000164 0.000000666 11 6 0.000000249 0.000000044 0.000000685 12 6 0.000000053 0.000000128 0.000000382 13 6 -0.000000039 0.000000224 0.000000015 14 6 0.000000004 0.000000397 -0.000000088 15 6 -0.000000070 0.000000530 -0.000000280 16 6 -0.000000002 0.000000096 -0.000000027 17 6 -0.000000167 -0.000000312 -0.000000161 18 6 -0.000000098 -0.000000249 -0.000000476 19 6 -0.000000324 -0.000001327 -0.000000631 20 6 -0.000000178 -0.000000623 -0.000000352 21 6 -0.000000227 -0.000000819 -0.000000357 22 6 -0.000000344 -0.000001052 -0.000000508 23 6 -0.000000287 -0.000001072 -0.000000653 24 6 -0.000000235 -0.000000835 -0.000000519 25 6 -0.000000291 -0.000000559 -0.000000509 26 6 0.000000085 0.000000533 0.000000241 27 6 0.000000068 0.000000602 0.000000152 28 6 0.000000142 0.000000793 0.000000298 29 6 0.000000214 0.000001012 0.000000352 30 6 0.000000231 0.000000979 0.000000401 31 6 0.000000219 0.000000690 0.000000434 32 1 0.000000280 -0.000000433 0.000000641 33 1 0.000000343 0.000000315 0.000000721 34 1 -0.000000059 -0.000000058 -0.000000060 35 1 0.000000030 0.000000446 0.000000067 36 1 -0.000000171 -0.000000374 -0.000000304 37 1 -0.000000194 -0.000000837 -0.000000345 38 1 -0.000000291 -0.000001248 -0.000000512 39 1 -0.000000333 -0.000000819 -0.000000651 40 1 -0.000000225 -0.000000392 -0.000000467 41 1 0.000000047 0.000000419 0.000000017 42 1 0.000000238 0.000001191 0.000000423 43 1 0.000000295 0.000001113 0.000000529 44 1 0.000000204 0.000000242 0.000000471 45 1 0.000000181 -0.000000116 0.000000269 46 1 -0.000000175 0.000000399 -0.000000384 47 1 -0.000000167 0.000000566 -0.000000386 48 1 -0.000000072 0.000000725 -0.000000203 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001495 RMS 0.000000480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000146 RMS 0.000000033 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= 1.09D-11 DEPred=-1.87D-11 R=-5.83D-01 Trust test=-5.83D-01 RLast= 9.38D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 -1 1 -1 1 0 Eigenvalues --- 0.00203 0.00315 0.00329 0.00409 0.00681 Eigenvalues --- 0.00850 0.00952 0.01325 0.01463 0.01654 Eigenvalues --- 0.01805 0.01914 0.02035 0.02071 0.02078 Eigenvalues --- 0.02139 0.02149 0.02168 0.02184 0.02193 Eigenvalues --- 0.02203 0.02211 0.02219 0.02236 0.02241 Eigenvalues --- 0.02261 0.02266 0.02281 0.02294 0.02397 Eigenvalues --- 0.02447 0.02500 0.03197 0.04549 0.04778 Eigenvalues --- 0.04880 0.05052 0.05431 0.05538 0.05596 Eigenvalues --- 0.05770 0.05912 0.06441 0.06702 0.07402 Eigenvalues --- 0.07405 0.08521 0.08632 0.09821 0.12702 Eigenvalues --- 0.14914 0.15370 0.15786 0.15894 0.15958 Eigenvalues --- 0.15990 0.16001 0.16002 0.16009 0.16018 Eigenvalues --- 0.16025 0.16078 0.16136 0.16940 0.18060 Eigenvalues --- 0.19082 0.19462 0.20768 0.21578 0.22093 Eigenvalues --- 0.22182 0.22855 0.23079 0.23485 0.23802 Eigenvalues --- 0.24229 0.24565 0.24804 0.24898 0.25011 Eigenvalues --- 0.25112 0.25384 0.25750 0.26247 0.26698 Eigenvalues --- 0.27465 0.28568 0.29545 0.29919 0.30749 Eigenvalues --- 0.32651 0.33538 0.34462 0.34501 0.34533 Eigenvalues --- 0.34630 0.34702 0.34776 0.35020 0.35347 Eigenvalues --- 0.35419 0.35450 0.35480 0.35496 0.35548 Eigenvalues --- 0.35675 0.35904 0.35991 0.36382 0.36906 Eigenvalues --- 0.39760 0.40924 0.41466 0.42173 0.42493 Eigenvalues --- 0.42962 0.43937 0.45493 0.45715 0.46793 Eigenvalues --- 0.46894 0.46961 0.47363 0.47705 0.47825 Eigenvalues --- 0.48083 0.48722 0.49364 0.51493 0.51727 Eigenvalues --- 0.52807 0.54108 0.54351 0.56695 0.59547 Eigenvalues --- 0.62363 0.68123 1.26575 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-2.14793498D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.02915789D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002004 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 -0.00000 0.00000 -0.00000 -0.00000 3.27903 R2 3.23777 0.00000 0.00000 0.00000 0.00000 3.23777 R3 2.55707 -0.00000 0.00000 -0.00000 -0.00000 2.55707 R4 2.53667 0.00000 0.00000 0.00000 0.00000 2.53667 R5 2.64916 0.00000 0.00000 0.00000 0.00000 2.64916 R6 1.84578 0.00000 0.00000 -0.00000 -0.00000 1.84578 R7 2.54818 -0.00000 0.00000 -0.00000 -0.00000 2.54818 R8 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R9 2.72919 0.00000 0.00000 0.00000 0.00000 2.72919 R10 2.49586 0.00000 0.00000 0.00000 0.00000 2.49586 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49618 0.00000 0.00000 0.00000 0.00000 2.49618 R13 2.46433 -0.00000 0.00000 -0.00000 -0.00000 2.46433 R14 2.60306 -0.00000 0.00000 -0.00000 -0.00000 2.60306 R15 2.19649 -0.00000 0.00000 0.00000 0.00000 2.19649 R16 2.04433 -0.00000 0.00000 -0.00000 -0.00000 2.04433 R17 2.04313 0.00000 0.00000 -0.00000 -0.00000 2.04313 R18 2.93360 -0.00000 0.00000 0.00000 0.00000 2.93360 R19 2.06229 0.00000 0.00000 -0.00000 -0.00000 2.06229 R20 2.06255 -0.00000 0.00000 -0.00000 -0.00000 2.06255 R21 2.95554 -0.00000 0.00000 -0.00000 -0.00000 2.95554 R22 2.87914 -0.00000 0.00000 -0.00000 -0.00000 2.87914 R23 2.89676 -0.00000 0.00000 0.00000 0.00000 2.89676 R24 2.84058 -0.00000 0.00000 0.00000 0.00000 2.84058 R25 2.06661 0.00000 0.00000 0.00000 0.00000 2.06661 R26 2.06442 -0.00000 0.00000 -0.00000 -0.00000 2.06442 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06500 -0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59094 0.00000 0.00000 0.00000 0.00000 2.59095 R30 2.04201 -0.00000 0.00000 -0.00000 -0.00000 2.04201 R31 2.77577 0.00000 0.00000 0.00000 0.00000 2.77577 R32 2.70034 0.00000 0.00000 0.00000 0.00000 2.70034 R33 2.64985 0.00000 0.00000 0.00000 0.00000 2.64985 R34 2.64868 -0.00000 0.00000 -0.00000 -0.00000 2.64868 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05052 -0.00000 0.00000 -0.00000 -0.00000 2.05052 R37 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R38 2.04967 0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64725 -0.00000 0.00000 -0.00000 -0.00000 2.64725 R40 2.61851 0.00000 0.00000 0.00000 0.00000 2.61851 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 2.63625 -0.00000 0.00000 0.00000 0.00000 2.63625 R44 2.63798 -0.00000 0.00000 -0.00000 -0.00000 2.63798 R45 2.61936 -0.00000 0.00000 -0.00000 -0.00000 2.61936 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61876 0.00000 0.00000 0.00000 0.00000 2.61876 R48 2.62818 0.00000 0.00000 -0.00000 -0.00000 2.62818 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61715 0.00000 0.00000 0.00000 0.00000 2.61715 R51 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56465 -0.00000 0.00000 -0.00000 -0.00000 1.56465 A2 1.85758 0.00000 0.00000 -0.00000 -0.00000 1.85758 A3 1.91396 -0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.11036 -0.00000 0.00000 -0.00000 -0.00000 2.11036 A5 2.25826 0.00000 0.00000 0.00000 0.00000 2.25826 A6 1.78747 0.00000 0.00000 0.00000 0.00000 1.78747 A7 1.78454 0.00000 0.00000 0.00000 0.00000 1.78454 A8 1.96018 -0.00000 0.00000 0.00000 0.00000 1.96018 A9 2.01053 -0.00000 0.00000 -0.00000 -0.00000 2.01053 A10 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A11 2.15121 0.00000 0.00000 0.00000 0.00000 2.15121 A12 1.92827 -0.00000 0.00000 -0.00000 -0.00000 1.92827 A13 2.14580 -0.00000 0.00000 -0.00000 -0.00000 2.14580 A14 2.20906 0.00000 0.00000 0.00000 0.00000 2.20906 A15 1.96613 -0.00000 0.00000 -0.00000 -0.00000 1.96613 A16 1.90001 0.00000 0.00000 0.00000 0.00000 1.90001 A17 1.85811 0.00000 0.00000 -0.00000 -0.00000 1.85811 A18 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A19 1.91261 0.00000 0.00000 -0.00000 -0.00000 1.91261 A20 1.89580 0.00000 0.00000 0.00000 0.00000 1.89580 A21 1.91772 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000119 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-8.582736D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963930 7.975232 6.692537 2 9 0 -2.001261 10.812198 2.800647 3 9 0 2.380786 9.369806 -0.041613 4 8 0 1.081694 8.427956 4.472777 5 7 0 1.113064 11.199950 5.092889 6 7 0 2.115475 10.928004 5.952832 7 7 0 2.702500 12.609286 4.559575 8 7 0 -0.488441 7.381191 6.490049 9 7 0 3.763521 4.213868 11.973992 10 6 0 3.041955 11.797870 5.593181 11 6 0 1.480436 12.199209 4.271078 12 6 0 -0.110827 10.433501 5.113687 13 6 0 -0.055747 9.193711 4.181044 14 6 0 -1.351872 8.340596 4.376923 15 6 0 -1.362354 7.116078 3.454841 16 6 0 -1.474214 7.892842 5.806631 17 6 0 -2.183561 7.277735 8.049043 18 6 0 -0.863940 7.032998 7.768804 19 6 0 2.979741 4.694535 11.262893 20 6 0 0.123598 6.439556 8.679949 21 6 0 -0.114778 6.363642 10.059694 22 6 0 0.815689 5.790154 10.909669 23 6 0 2.015253 5.284745 10.389203 24 6 0 2.268882 5.362444 9.013685 25 6 0 1.328768 5.935274 8.172203 26 6 0 0.065413 9.648017 2.731832 27 6 0 1.181924 9.294126 1.974002 28 6 0 1.294463 9.726219 0.661786 29 6 0 0.328215 10.510799 0.052514 30 6 0 -0.790364 10.871021 0.796338 31 6 0 -0.900857 10.438658 2.107409 32 1 0 3.995476 11.851799 6.101322 33 1 0 0.834204 12.593222 3.499013 34 1 0 0.907116 7.988422 5.327388 35 1 0 -2.211778 8.973385 4.140056 36 1 0 -2.733605 7.070138 8.955697 37 1 0 -1.028485 6.771439 10.479520 38 1 0 0.624273 5.738259 11.976020 39 1 0 3.197566 4.971641 8.611803 40 1 0 1.519914 5.989511 7.106332 41 1 0 1.956950 8.682327 2.418509 42 1 0 0.450731 10.829924 -0.976326 43 1 0 -1.578965 11.482784 0.372261 44 1 0 -0.940219 11.085500 4.834443 45 1 0 -0.254944 10.108842 6.145722 46 1 0 -0.479326 6.499206 3.636942 47 1 0 -2.254905 6.511472 3.634827 48 1 0 -1.362595 7.423916 2.406346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911407 0.000000 3 F 8.709742 5.418604 0.000000 4 O 4.636741 4.240900 4.791079 0.000000 5 N 5.438710 3.886354 5.596396 2.840682 0.000000 6 N 5.921687 5.186250 6.199333 3.083748 1.348438 7 N 7.624462 5.333734 5.636369 4.485317 2.190196 8 N 2.553808 5.260429 7.406055 2.762323 4.370332 9 N 9.343459 12.685461 13.148019 9.012157 10.157748 10 C 7.203597 5.848404 6.171187 4.056384 2.080486 11 C 6.592256 4.025939 5.235976 3.797635 1.344936 12 C 4.083632 3.011196 5.823804 2.419728 1.444226 13 C 4.031106 2.882710 4.878374 1.401878 2.494510 14 C 2.845047 3.002527 5.874986 2.437019 3.842450 15 C 3.712933 3.807554 5.596031 2.954757 5.048654 16 C 1.735187 4.223311 7.158519 2.932265 4.259155 17 C 1.713355 6.330191 9.522013 4.977407 5.915265 18 C 2.540889 6.344954 8.774482 4.073720 5.332220 19 C 8.184031 11.569174 12.247806 7.977888 9.158268 20 C 3.980067 7.628972 9.473484 4.750998 6.042135 21 C 4.696024 8.720219 10.830570 6.075078 7.040357 22 C 6.069949 9.945469 11.627295 6.961489 7.949167 23 C 6.759906 10.211332 11.208178 6.764274 7.990903 24 C 6.292592 9.302461 9.903024 5.605945 7.126362 25 C 4.977761 7.982925 8.964905 4.467691 6.102911 26 C 5.259498 2.373014 3.623582 2.356324 3.013413 27 C 6.418112 3.622230 2.346423 2.646539 3.655730 28 C 7.587479 4.076257 1.342347 4.031676 4.673271 29 C 7.833086 3.615181 2.350270 4.944157 5.147455 30 C 6.919187 2.342432 3.607214 4.794723 4.710794 31 C 5.598941 1.353145 4.065700 3.683530 3.680833 32 H 7.988156 6.923588 6.819322 4.781734 3.122521 33 H 6.778662 3.420471 5.031735 4.284730 2.135278 34 H 4.104730 4.776692 5.736383 0.976743 3.226658 35 H 2.842042 2.284637 6.223756 3.354870 4.113400 36 H 2.448293 7.240441 10.601747 6.041254 6.839116 37 H 4.419989 8.731501 11.360848 6.578591 7.294775 38 H 6.767159 10.808596 12.676630 7.983881 8.800368 39 H 7.118229 9.742148 9.741282 5.792630 7.451157 40 H 4.921298 7.361787 7.953653 3.615752 5.600728 41 H 6.556094 4.511077 2.589297 2.247398 3.768671 42 H 8.866829 4.503122 2.594368 5.988346 6.116451 43 H 7.359819 2.554423 4.507282 5.764140 5.441630 44 H 4.149902 2.310158 6.143988 3.358791 2.072647 45 H 3.491404 3.838471 6.765822 2.722264 2.042161 46 H 4.205779 4.649471 5.472874 2.618297 5.172281 47 H 3.463366 4.388215 6.570838 3.938015 5.954073 48 H 4.608651 3.470421 4.877693 3.354516 5.254030 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432703 6.421979 0.000000 9 N 9.167881 11.250884 7.627893 0.000000 10 C 1.320751 1.357191 5.724956 9.937429 0.000000 11 C 2.201712 1.320922 5.658057 11.327535 2.085035 12 C 2.430045 3.599430 3.369504 10.037838 3.468639 13 C 3.295635 4.406514 2.967146 10.005783 4.286203 14 C 4.604418 5.890078 2.476141 10.045526 5.721691 15 C 5.732890 6.922341 3.169621 10.357286 6.774187 16 C 4.703131 6.422222 1.304069 8.888479 5.974160 17 C 6.016666 8.029659 2.305341 7.756307 7.332728 18 C 5.229315 7.356198 1.377481 6.858899 6.534016 19 C 8.234066 10.375675 6.482781 1.162331 9.088833 20 C 5.617019 7.854540 2.461083 5.390125 6.837871 21 C 6.532514 8.786150 3.730602 4.829831 7.710093 22 C 7.256526 9.507067 4.874956 3.508159 8.325500 23 C 7.178983 9.386467 5.085958 2.591288 8.153327 24 C 6.353566 8.517267 4.248165 3.509501 7.328861 25 C 5.520133 7.712371 2.867502 4.831652 6.629962 26 C 4.026904 4.366233 4.423737 11.341230 4.654996 27 C 4.401381 4.470752 5.181131 11.509712 4.777751 28 C 5.487579 5.048505 6.530433 12.823739 5.627089 29 C 6.179168 5.509489 7.204390 13.913099 6.302375 30 C 5.919170 5.420666 6.684939 13.783886 6.209302 31 C 4.911720 4.869181 5.359638 12.563992 5.435424 32 H 2.099964 2.150013 6.343733 9.637429 1.081812 33 H 3.230455 2.148390 6.153126 12.272724 3.145201 34 H 3.239206 5.016506 1.915226 8.159881 4.374938 35 H 5.082500 6.127471 3.320759 10.942018 6.139299 36 H 6.885775 8.919602 3.349169 7.712395 8.186273 37 H 6.903073 9.112983 4.071771 5.633644 8.106158 38 H 8.089247 10.321516 5.833801 3.489793 9.127141 39 H 6.612058 8.660212 4.888192 3.492684 7.465501 40 H 5.106267 7.190681 2.519934 5.646309 6.192194 41 H 4.190422 4.534426 4.924463 10.702247 4.578471 42 H 7.127007 6.235607 8.277836 14.915010 7.128099 43 H 6.715612 6.093730 7.445780 14.696240 6.979269 44 H 3.257739 3.958141 4.082529 10.968941 4.115929 45 H 2.515376 4.185040 2.759196 9.212357 3.745352 46 H 5.631216 6.950421 2.986336 9.629690 6.655985 47 H 6.631675 7.912923 3.468299 10.537652 7.735495 48 H 6.078911 6.931771 4.176434 11.319070 6.977640 11 12 13 14 15 11 C 0.000000 12 C 2.521872 0.000000 13 C 3.376535 1.552397 0.000000 14 C 4.787700 2.542295 1.564005 0.000000 15 C 5.880979 3.914509 2.559521 1.532902 0.000000 16 C 5.443590 2.965458 2.519294 1.503169 2.479273 17 C 7.205471 4.782405 4.812481 3.912269 4.669819 18 C 6.664828 4.379526 4.265429 3.667799 4.343455 19 C 10.365980 8.961031 8.922408 8.914775 9.256530 20 C 7.379212 5.359550 5.278038 4.930213 5.474257 21 C 8.372970 6.405213 6.524669 6.142690 6.763630 22 C 9.251420 7.484150 7.590652 7.340289 7.878858 23 C 9.248097 7.672090 7.623011 7.538121 7.927635 24 C 8.357950 6.825585 6.590670 6.593846 6.867449 25 C 7.380967 5.626811 5.335133 5.232166 5.557873 26 C 3.298507 2.514215 1.523577 2.534634 2.995325 27 C 3.715531 3.581480 2.532380 3.619858 3.661984 28 C 4.379185 4.721707 3.806811 4.767104 4.655391 29 C 4.687710 5.080768 4.350507 5.121815 5.094898 30 C 4.358261 4.392345 3.848281 4.420286 4.636206 31 C 3.667637 3.108356 2.562043 3.123455 3.614980 32 H 3.129842 4.455190 5.212035 6.625423 7.624778 33 H 1.081178 2.857386 3.579645 4.861531 5.901349 34 H 4.378952 2.657120 1.921960 2.475972 3.068861 35 H 4.904646 2.737496 2.167646 1.093602 2.154212 36 H 8.124726 5.740402 5.871780 4.948578 5.669379 37 H 8.619752 6.560866 6.817948 6.309400 7.041048 38 H 10.091730 8.347292 8.553609 8.271855 8.857514 39 H 8.603963 7.281085 6.931201 7.069756 7.210114 40 H 6.826461 5.136049 4.615941 4.606998 4.786440 41 H 4.003441 3.821819 2.723783 3.860112 3.813777 42 H 5.520008 6.128683 5.434352 6.172796 6.059304 43 H 5.007392 5.073218 4.697539 5.095315 5.349517 44 H 2.723472 1.091316 2.188170 2.813056 4.223483 45 H 3.300829 1.091452 2.176489 2.731043 4.174186 46 H 6.060762 4.218441 2.781335 2.167862 1.092443 47 H 6.834321 4.708121 3.511275 2.170683 1.092973 48 H 5.862037 4.237242 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735482 6.607681 5.696574 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719646 3.026244 2.501491 3.716134 1.402242 22 C 5.975445 4.403587 3.772379 2.451178 2.423296 23 C 6.322857 5.203691 4.267626 1.428957 2.798839 24 C 5.540657 4.941976 3.762320 2.451604 2.423591 25 C 4.157489 3.762158 2.485095 3.717191 1.401621 26 C 3.860761 6.240901 5.750922 10.286364 6.758528 27 C 4.869056 7.231766 6.548129 10.520070 7.364669 28 C 6.123420 8.524277 7.900750 11.855020 8.744371 29 C 6.573607 8.983663 8.547367 12.904733 9.541988 30 C 5.868580 8.213065 7.959342 12.724443 9.089804 31 C 4.527047 6.851260 6.606911 11.483766 7.761482 32 H 6.758527 7.930711 7.043810 8.882565 7.136745 33 H 5.722540 7.619979 7.213245 11.281420 8.075560 34 H 2.430955 4.179087 3.163857 7.097584 3.775255 35 H 2.118737 4.261009 4.330079 9.797716 5.699552 36 H 3.489918 1.080586 2.214891 6.603708 2.938925 37 H 4.826190 2.738203 2.728272 4.581821 2.162382 38 H 6.863471 5.067057 4.646696 2.673227 3.406842 39 H 6.182874 5.881437 4.632027 2.674419 3.407154 40 H 3.778451 4.032860 2.685237 4.591847 2.151397 41 H 4.886261 7.128789 6.269240 9.755600 6.899046 42 H 7.638087 10.050614 9.624049 13.922550 10.612540 43 H 6.513910 8.773879 8.661449 13.618663 9.866638 44 H 3.379847 5.136013 5.003906 9.876006 6.124086 45 H 2.551912 3.918847 3.530735 8.121783 4.475406 46 H 2.763979 4.793450 4.183915 8.566044 5.079271 47 H 2.689683 4.480797 4.392782 9.428158 5.578144 48 H 3.434282 5.703980 5.399762 10.234444 6.521950 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426822 1.400862 0.000000 25 C 2.414528 2.788911 2.410298 1.385655 0.000000 26 C 8.032256 9.073204 9.026369 7.917264 6.706576 27 C 8.697562 9.605107 9.358695 8.136137 7.051322 28 C 10.080355 10.988218 10.717690 9.473449 8.413015 29 C 10.841532 11.849048 11.704908 10.515433 9.373681 30 C 10.323887 11.431276 11.449935 10.355105 9.124457 31 C 8.970089 10.101232 10.181091 9.138480 7.876130 32 H 7.917244 8.365093 8.089091 7.319474 6.812132 33 H 9.096745 10.059816 10.113527 9.206197 8.149330 34 H 5.106750 6.000217 5.844639 4.726410 3.533579 35 H 6.800756 8.070079 8.397958 7.541052 6.166344 36 H 2.928515 4.248982 5.272023 5.286252 4.290064 37 H 1.085087 2.132821 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158354 3.409018 3.873519 39 H 3.873716 3.409325 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394009 2.142933 1.084233 41 H 8.249610 9.042507 8.664810 7.390214 6.406709 42 H 11.918944 12.915470 12.742527 11.532533 10.412692 43 H 11.054221 12.213818 12.315568 11.266707 10.003443 44 H 7.090878 8.248168 8.557975 7.779317 6.543224 45 H 5.418980 6.518628 6.814164 6.092881 4.902391 46 H 6.434517 7.421076 7.300059 6.144447 4.914857 47 H 6.773545 7.929197 8.084596 7.121588 5.810550 48 H 7.826555 8.928639 8.928153 7.816279 6.534876 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395956 2.380279 2.723385 2.395500 1.384939 32 H 5.626323 5.611820 6.434447 7.199664 7.211729 33 H 3.139083 3.651109 4.059729 4.058431 3.593000 34 H 3.193685 3.609096 4.993778 5.875526 5.632160 35 H 2.761127 4.038797 4.995883 5.052050 4.099011 36 H 7.294961 8.307921 9.595263 10.023950 9.208585 37 H 8.336545 9.142958 10.512598 11.160014 10.517951 38 H 10.052538 10.629935 12.015193 12.846586 12.382719 39 H 8.139590 8.173560 9.456775 10.591359 10.572973 40 H 5.885277 6.113552 7.452918 8.462774 8.305573 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411440 3.870182 3.380227 2.164331 1.084429 44 H 2.738362 3.986807 4.924684 4.980567 4.046573 45 H 3.459715 4.486824 5.711446 6.134234 5.429871 46 H 3.321291 3.651945 4.734078 5.439957 5.222887 47 H 4.004646 4.723695 5.636629 5.958196 5.404402 48 H 2.663038 3.187348 3.924799 4.234172 3.847350 31 32 33 34 35 31 C 0.000000 32 H 6.474749 0.000000 33 H 3.096635 4.161173 0.000000 34 H 4.431781 5.006258 4.955044 0.000000 35 H 2.827930 7.117712 4.774114 3.479570 0.000000 36 H 7.848881 8.734544 8.544538 5.221372 5.204330 37 H 9.140953 8.379669 9.278483 5.636672 6.814510 38 H 11.036722 9.124278 10.903863 7.024781 8.939326 39 H 9.433582 7.367208 9.477057 5.013433 8.079076 40 H 7.116478 6.442427 7.555921 2.745142 5.623862 41 H 3.368759 5.269179 4.209887 3.169421 4.519594 42 H 3.389588 7.981387 4.825446 6.929591 6.059130 43 H 2.135596 8.002044 4.102808 6.553201 4.570975 44 H 2.802974 5.152988 2.684246 3.639717 2.561262 45 H 4.102919 4.594120 3.789915 2.552692 3.023434 46 H 4.246933 7.399140 6.235497 2.645296 3.062039 47 H 4.425973 8.583119 6.822662 3.878726 2.513589 48 H 3.064511 7.871970 5.722025 3.742023 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306229 0.000000 38 H 4.708672 2.457352 0.000000 39 H 6.300853 4.958543 4.304358 0.000000 40 H 4.762387 4.299319 4.957738 2.473261 0.000000 41 H 8.205808 8.805919 10.089082 7.325654 5.423831 42 H 11.086978 12.243194 13.918277 11.567057 9.481672 43 H 9.720083 11.164967 13.133965 11.536909 9.226419 44 H 6.026948 7.105337 9.057745 8.292707 6.097773 45 H 4.824256 5.524349 7.339441 6.662749 4.587132 46 H 5.804903 6.869975 8.446134 6.371987 4.036510 47 H 5.371491 6.958556 8.857935 7.541273 5.154905 48 H 6.700659 8.106386 9.918051 8.081857 5.697038 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953017 2.522812 0.000000 44 H 4.472758 5.980393 4.525140 0.000000 45 H 4.562843 7.193157 6.080592 1.772827 0.000000 46 H 3.490851 6.395497 6.058333 4.762408 4.401568 47 H 4.892010 6.872571 5.984578 4.908075 4.821359 48 H 3.550088 5.131424 4.545187 4.413757 4.734834 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305668 0.0724292 0.0656208 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9869575168 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= -0.000015 -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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2028. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 1363 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2028. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 1101 308. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 A.U. after 4 cycles NFock= 4 Conv=0.31D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000000046 -0.000000058 2 9 0.000000214 0.000000692 0.000000391 3 9 0.000000095 0.000000866 0.000000177 4 8 -0.000000002 0.000000118 -0.000000141 5 7 0.000000177 0.000000011 0.000000454 6 7 0.000000226 -0.000000225 0.000000615 7 7 0.000000206 0.000000012 0.000000691 8 7 -0.000000140 -0.000000099 -0.000000240 9 7 -0.000000421 -0.000001508 -0.000000780 10 6 0.000000283 -0.000000401 0.000000579 11 6 0.000000338 0.000000176 0.000000728 12 6 0.000000301 0.000000079 0.000000300 13 6 0.000000173 0.000000370 0.000000187 14 6 0.000000017 0.000000233 -0.000000030 15 6 -0.000000138 0.000000516 -0.000000252 16 6 -0.000000128 0.000000067 -0.000000171 17 6 -0.000000072 -0.000000209 -0.000000352 18 6 -0.000000146 -0.000000418 -0.000000105 19 6 -0.000000379 -0.000001302 -0.000000708 20 6 -0.000000210 -0.000000539 -0.000000461 21 6 -0.000000212 -0.000000813 -0.000000478 22 6 -0.000000199 -0.000001065 -0.000000527 23 6 -0.000000357 -0.000001048 -0.000000539 24 6 -0.000000391 -0.000000800 -0.000000624 25 6 -0.000000226 -0.000000608 -0.000000429 26 6 0.000000159 0.000000521 0.000000170 27 6 0.000000116 0.000000546 0.000000162 28 6 0.000000127 0.000000816 0.000000182 29 6 0.000000243 0.000001011 0.000000368 30 6 0.000000229 0.000000954 0.000000474 31 6 0.000000125 0.000000770 0.000000262 32 1 0.000000302 -0.000000426 0.000000664 33 1 0.000000395 0.000000329 0.000000808 34 1 -0.000000062 -0.000000063 0.000000015 35 1 0.000000066 0.000000495 0.000000060 36 1 -0.000000148 -0.000000410 -0.000000267 37 1 -0.000000198 -0.000000798 -0.000000323 38 1 -0.000000286 -0.000001230 -0.000000519 39 1 -0.000000327 -0.000000845 -0.000000627 40 1 -0.000000232 -0.000000428 -0.000000456 41 1 0.000000016 0.000000442 0.000000064 42 1 0.000000256 0.000001185 0.000000436 43 1 0.000000287 0.000001111 0.000000537 44 1 0.000000243 0.000000216 0.000000470 45 1 0.000000103 -0.000000039 0.000000311 46 1 -0.000000146 0.000000430 -0.000000385 47 1 -0.000000153 0.000000552 -0.000000406 48 1 -0.000000065 0.000000712 -0.000000229 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001508 RMS 0.000000480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000136 RMS 0.000000035 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= -1.50D-11 DEPred=-8.58D-12 R= 1.75D+00 Trust test= 1.75D+00 RLast= 6.49D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 -1 1 -1 1 Eigenvalues --- 0.00205 0.00302 0.00323 0.00404 0.00693 Eigenvalues --- 0.00853 0.00957 0.01331 0.01456 0.01653 Eigenvalues --- 0.01805 0.01914 0.02031 0.02069 0.02078 Eigenvalues --- 0.02139 0.02150 0.02169 0.02184 0.02194 Eigenvalues --- 0.02203 0.02211 0.02219 0.02236 0.02241 Eigenvalues --- 0.02261 0.02267 0.02280 0.02295 0.02401 Eigenvalues --- 0.02447 0.02500 0.03202 0.04552 0.04777 Eigenvalues --- 0.04890 0.05050 0.05436 0.05545 0.05598 Eigenvalues --- 0.05773 0.05915 0.06465 0.06697 0.07394 Eigenvalues --- 0.07419 0.08511 0.08637 0.09826 0.12695 Eigenvalues --- 0.14909 0.15366 0.15826 0.15900 0.15959 Eigenvalues --- 0.15990 0.16001 0.16002 0.16009 0.16018 Eigenvalues --- 0.16026 0.16083 0.16136 0.16935 0.18133 Eigenvalues --- 0.19083 0.19474 0.20747 0.21639 0.22105 Eigenvalues --- 0.22215 0.22867 0.23079 0.23485 0.23801 Eigenvalues --- 0.24223 0.24560 0.24804 0.24903 0.25011 Eigenvalues --- 0.25110 0.25382 0.25749 0.26246 0.26696 Eigenvalues --- 0.27448 0.28565 0.29544 0.29904 0.30744 Eigenvalues --- 0.32669 0.33539 0.34461 0.34501 0.34534 Eigenvalues --- 0.34639 0.34695 0.34777 0.35026 0.35348 Eigenvalues --- 0.35419 0.35449 0.35480 0.35496 0.35550 Eigenvalues --- 0.35675 0.35904 0.35991 0.36386 0.36968 Eigenvalues --- 0.39780 0.40954 0.41448 0.42153 0.42491 Eigenvalues --- 0.42960 0.43974 0.45502 0.45753 0.46788 Eigenvalues --- 0.46907 0.46965 0.47426 0.47697 0.47859 Eigenvalues --- 0.48081 0.48733 0.49329 0.51546 0.51713 Eigenvalues --- 0.52823 0.54106 0.54356 0.56698 0.59538 Eigenvalues --- 0.62353 0.67992 1.26594 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-2.07566494D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.05121941D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001855 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 0.00000 0.00000 0.00000 0.00000 3.27903 R2 3.23777 -0.00000 0.00000 -0.00000 -0.00000 3.23777 R3 2.55707 -0.00000 0.00000 0.00000 0.00000 2.55707 R4 2.53667 -0.00000 0.00000 -0.00000 -0.00000 2.53667 R5 2.64916 0.00000 0.00000 -0.00000 -0.00000 2.64916 R6 1.84578 0.00000 0.00000 0.00000 0.00000 1.84578 R7 2.54818 0.00000 0.00000 0.00000 0.00000 2.54818 R8 2.54156 -0.00000 0.00000 0.00000 0.00000 2.54156 R9 2.72919 -0.00000 0.00000 -0.00000 -0.00000 2.72919 R10 2.49586 -0.00000 0.00000 -0.00000 -0.00000 2.49586 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49618 -0.00000 0.00000 -0.00000 -0.00000 2.49618 R13 2.46433 -0.00000 0.00000 -0.00000 -0.00000 2.46433 R14 2.60306 0.00000 0.00000 0.00000 0.00000 2.60306 R15 2.19649 -0.00000 0.00000 -0.00000 -0.00000 2.19649 R16 2.04433 0.00000 0.00000 0.00000 0.00000 2.04433 R17 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R18 2.93360 0.00000 0.00000 -0.00000 -0.00000 2.93360 R19 2.06229 -0.00000 0.00000 0.00000 0.00000 2.06229 R20 2.06255 0.00000 0.00000 0.00000 0.00000 2.06255 R21 2.95554 0.00000 0.00000 0.00000 0.00000 2.95554 R22 2.87914 0.00000 0.00000 0.00000 0.00000 2.87914 R23 2.89676 -0.00000 0.00000 -0.00000 -0.00000 2.89676 R24 2.84058 0.00000 0.00000 -0.00000 -0.00000 2.84058 R25 2.06661 0.00000 0.00000 -0.00000 -0.00000 2.06661 R26 2.06442 -0.00000 0.00000 -0.00000 -0.00000 2.06442 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59095 -0.00000 0.00000 -0.00000 -0.00000 2.59094 R30 2.04201 0.00000 0.00000 0.00000 0.00000 2.04201 R31 2.77577 -0.00000 0.00000 -0.00000 -0.00000 2.77577 R32 2.70034 -0.00000 0.00000 -0.00000 -0.00000 2.70034 R33 2.64985 -0.00000 0.00000 -0.00000 -0.00000 2.64985 R34 2.64868 -0.00000 0.00000 0.00000 0.00000 2.64868 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05052 0.00000 0.00000 0.00000 0.00000 2.05052 R37 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R38 2.04967 -0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64725 -0.00000 0.00000 0.00000 0.00000 2.64725 R40 2.61851 -0.00000 0.00000 -0.00000 -0.00000 2.61851 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 2.63625 -0.00000 0.00000 -0.00000 -0.00000 2.63625 R44 2.63798 0.00000 0.00000 0.00000 0.00000 2.63798 R45 2.61936 0.00000 0.00000 0.00000 0.00000 2.61936 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61876 -0.00000 0.00000 -0.00000 -0.00000 2.61876 R48 2.62818 0.00000 0.00000 0.00000 0.00000 2.62818 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61715 -0.00000 0.00000 -0.00000 -0.00000 2.61715 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56465 -0.00000 0.00000 -0.00000 -0.00000 1.56465 A2 1.85758 -0.00000 0.00000 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-0.00000 0.01441 D103 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D104 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D105 -0.01260 -0.00000 0.00000 0.00000 0.00000 -0.01260 D106 3.12607 -0.00000 0.00000 -0.00000 -0.00000 3.12606 D107 -3.13848 -0.00000 0.00000 0.00000 0.00000 -3.13848 D108 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D109 3.14106 -0.00000 0.00000 -0.00000 -0.00000 3.14106 D110 -0.00037 -0.00000 0.00000 0.00000 0.00000 -0.00037 D111 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D112 -3.14090 0.00000 0.00000 0.00000 0.00000 -3.14090 D113 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14117 D114 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D115 0.00026 -0.00000 0.00000 -0.00000 -0.00000 0.00026 D116 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D117 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D120 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D121 3.13842 -0.00000 0.00000 -0.00000 -0.00000 3.13842 D122 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 D123 -0.00389 0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14058 0.00000 0.00000 0.00000 0.00000 3.14058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000110 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-7.154317D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963928 7.975238 6.692538 2 9 0 -2.001262 10.812191 2.800646 3 9 0 2.380796 9.369818 -0.041607 4 8 0 1.081696 8.427954 4.472778 5 7 0 1.113057 11.199953 5.092890 6 7 0 2.115477 10.928003 5.952822 7 7 0 2.702480 12.609305 4.559577 8 7 0 -0.488441 7.381184 6.490046 9 7 0 3.763517 4.213859 11.973990 10 6 0 3.041949 11.797879 5.593171 11 6 0 1.480415 12.199224 4.271087 12 6 0 -0.110830 10.433496 5.113689 13 6 0 -0.055745 9.193708 4.181044 14 6 0 -1.351869 8.340590 4.376920 15 6 0 -1.362346 7.116072 3.454838 16 6 0 -1.474213 7.892838 5.806629 17 6 0 -2.183559 7.277742 8.049044 18 6 0 -0.863939 7.032997 7.768804 19 6 0 2.979737 4.694527 11.262891 20 6 0 0.123598 6.439554 8.679948 21 6 0 -0.114764 6.363670 10.059697 22 6 0 0.815701 5.790180 10.909672 23 6 0 2.015251 5.284740 10.389202 24 6 0 2.268866 5.362410 9.013679 25 6 0 1.328754 5.935242 8.172198 26 6 0 0.065416 9.648016 2.731834 27 6 0 1.181930 9.294131 1.974006 28 6 0 1.294470 9.726226 0.661790 29 6 0 0.328221 10.510804 0.052517 30 6 0 -0.790360 10.871020 0.796339 31 6 0 -0.900855 10.438655 2.107410 32 1 0 3.995474 11.851807 6.101304 33 1 0 0.834173 12.593242 3.499033 34 1 0 0.907118 7.988418 5.327388 35 1 0 -2.211775 8.973378 4.140051 36 1 0 -2.733601 7.070149 8.955700 37 1 0 -1.028459 6.771491 10.479525 38 1 0 0.624296 5.738307 11.976026 39 1 0 3.197538 4.971582 8.611794 40 1 0 1.519889 5.989458 7.106323 41 1 0 1.956957 8.682334 2.418513 42 1 0 0.450739 10.829931 -0.976322 43 1 0 -1.578963 11.482782 0.372262 44 1 0 -0.940225 11.085492 4.834446 45 1 0 -0.254945 10.108836 6.145724 46 1 0 -0.479315 6.499203 3.636942 47 1 0 -2.254895 6.511463 3.634823 48 1 0 -1.362585 7.423910 2.406343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911401 0.000000 3 F 8.709743 5.418604 0.000000 4 O 4.636740 4.240901 4.791078 0.000000 5 N 5.438701 3.886351 5.596393 2.840687 0.000000 6 N 5.921685 5.186247 6.199315 3.083744 1.348438 7 N 7.624452 5.333726 5.636369 4.485328 2.190196 8 N 2.553808 5.260429 7.406057 2.762324 4.370336 9 N 9.343459 12.685461 13.148019 9.012156 10.157755 10 C 7.203592 5.848398 6.171169 4.056386 2.080486 11 C 6.592243 4.025933 5.235987 3.797648 1.344936 12 C 4.083622 3.011198 5.823803 2.419728 1.444226 13 C 4.031103 2.882711 4.878374 1.401877 2.494510 14 C 2.845048 3.002527 5.874987 2.437019 3.842451 15 C 3.712941 3.807555 5.596035 2.954755 5.048655 16 C 1.735187 4.223309 7.158521 2.932266 4.259155 17 C 1.713355 6.330186 9.522014 4.977405 5.915257 18 C 2.540889 6.344951 8.774483 4.073719 5.332218 19 C 8.184030 11.569173 12.247806 7.977887 9.158274 20 C 3.980067 7.628970 9.473484 4.750997 6.042136 21 C 4.696024 8.720209 10.830562 6.075068 7.040337 22 C 6.069950 9.945461 11.627288 6.961481 7.949152 23 C 6.759905 10.211331 11.208178 6.764273 7.990908 24 C 6.292590 9.302467 9.903032 5.605954 7.126387 25 C 4.977759 7.982932 8.964914 4.467702 6.102937 26 C 5.259495 2.373014 3.623582 2.356324 3.013411 27 C 6.418112 3.622230 2.346423 2.646539 3.655728 28 C 7.587479 4.076257 1.342347 4.031676 4.673268 29 C 7.833085 3.615181 2.350270 4.944157 5.147452 30 C 6.919185 2.342432 3.607214 4.794723 4.710791 31 C 5.598937 1.353145 4.065700 3.683530 3.680830 32 H 7.988155 6.923582 6.819297 4.781733 3.122521 33 H 6.778644 3.420465 5.031763 4.284748 2.135278 34 H 4.104730 4.776693 5.736383 0.976743 3.226663 35 H 2.842043 2.284635 6.223756 3.354869 4.113399 36 H 2.448293 7.240435 10.601748 6.041252 6.839106 37 H 4.419990 8.731483 11.360833 6.578574 7.294738 38 H 6.767159 10.808582 12.676618 7.983868 8.800342 39 H 7.118227 9.742160 9.741298 5.792647 7.451198 40 H 4.921296 7.361802 7.953672 3.615777 5.600776 41 H 6.556095 4.511077 2.589298 2.247397 3.768669 42 H 8.866828 4.503122 2.594367 5.988346 6.116447 43 H 7.359816 2.554423 4.507282 5.764140 5.441626 44 H 4.149887 2.310159 6.143989 3.358791 2.072646 45 H 3.491394 3.838473 6.765821 2.722264 2.042162 46 H 4.205787 4.649471 5.472877 2.618294 5.172281 47 H 3.463377 4.388216 6.570841 3.938013 5.954074 48 H 4.608658 3.470423 4.877696 3.354514 5.254031 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432711 6.421988 0.000000 9 N 9.167892 11.250904 7.627892 0.000000 10 C 1.320751 1.357191 5.724966 9.937448 0.000000 11 C 2.201712 1.320921 5.658064 11.327547 2.085035 12 C 2.430045 3.599429 3.369504 10.037838 3.468639 13 C 3.295630 4.406517 2.967146 10.005782 4.286201 14 C 4.604417 5.890079 2.476140 10.045524 5.721691 15 C 5.732886 6.922344 3.169618 10.357280 6.774185 16 C 4.703135 6.422224 1.304069 8.888479 5.974164 17 C 6.016666 8.029652 2.305341 7.756306 7.332727 18 C 5.229320 7.356200 1.377481 6.858898 6.534022 19 C 8.234076 10.375693 6.482780 1.162331 9.088851 20 C 5.617025 7.854547 2.461083 5.390125 6.837880 21 C 6.532498 8.786133 3.730600 4.829831 7.710079 22 C 7.256515 9.507055 4.874954 3.508159 8.325491 23 C 7.178992 9.386482 5.085958 2.591288 8.153343 24 C 6.353598 8.517308 4.248166 3.509500 7.328901 25 C 5.520165 7.712410 2.867504 4.831652 6.630002 26 C 4.026894 4.366232 4.423737 11.341229 4.654988 27 C 4.401366 4.470753 5.181132 11.509711 4.777739 28 C 5.487562 5.048503 6.530434 12.823738 5.627073 29 C 6.179153 5.509483 7.204390 13.913098 6.302359 30 C 5.919160 5.420657 6.684939 13.783885 6.209289 31 C 4.911712 4.869175 5.359638 12.563991 5.435414 32 H 2.099964 2.150013 6.343744 9.637453 1.081812 33 H 3.230455 2.148390 6.153131 12.272735 3.145201 34 H 3.239206 5.016517 1.915227 8.159880 4.374944 35 H 5.082500 6.127468 3.320759 10.942017 6.139298 36 H 6.885773 8.919592 3.349169 7.712393 8.186270 37 H 6.903040 9.112944 4.071767 5.633644 8.106124 38 H 8.089224 10.321490 5.833798 3.489793 9.127118 39 H 6.612106 8.660274 4.888194 3.492683 7.465562 40 H 5.106322 7.190745 2.519939 5.646308 6.192257 41 H 4.190406 4.534431 4.924464 10.702246 4.578459 42 H 7.126992 6.235599 8.277836 14.915009 7.128081 43 H 6.715602 6.093719 7.445779 14.696239 6.979256 44 H 3.257742 3.958138 4.082526 10.968939 4.115929 45 H 2.515382 4.185040 2.759197 9.212355 3.745356 46 H 5.631209 6.950426 2.986332 9.629683 6.655983 47 H 6.631673 7.912926 3.468295 10.537645 7.735494 48 H 6.078906 6.931774 4.176432 11.319064 6.977635 11 12 13 14 15 11 C 0.000000 12 C 2.521871 0.000000 13 C 3.376540 1.552397 0.000000 14 C 4.787702 2.542295 1.564006 0.000000 15 C 5.880985 3.914509 2.559521 1.532902 0.000000 16 C 5.443591 2.965455 2.519293 1.503169 2.479273 17 C 7.205460 4.782395 4.812477 3.912269 4.669824 18 C 6.664827 4.379521 4.265427 3.667799 4.343455 19 C 10.365991 8.961030 8.922407 8.914774 9.256525 20 C 7.379214 5.359546 5.278036 4.930212 5.474255 21 C 8.372950 6.405193 6.524657 6.142686 6.763632 22 C 9.251405 7.484134 7.590642 7.340286 7.878859 23 C 9.248106 7.672089 7.623009 7.538119 7.927631 24 C 8.357982 6.825598 6.590677 6.593847 6.867440 25 C 7.380998 5.626826 5.335142 5.232167 5.557864 26 C 3.298513 2.514215 1.523577 2.534635 2.995326 27 C 3.715541 3.581480 2.532380 3.619859 3.661986 28 C 4.379192 4.721706 3.806811 4.767105 4.655394 29 C 4.687713 5.080768 4.350507 5.121816 5.094900 30 C 4.358259 4.392346 3.848281 4.420286 4.636208 31 C 3.667636 3.108357 2.562043 3.123455 3.614982 32 H 3.129842 4.455190 5.212031 6.625422 7.624775 33 H 1.081178 2.857385 3.579655 4.861535 5.901359 34 H 4.378964 2.657121 1.921961 2.475972 3.068859 35 H 4.904643 2.737497 2.167646 1.093602 2.154212 36 H 8.124712 5.740391 5.871776 4.948579 5.669385 37 H 8.619712 6.560832 6.817929 6.309394 7.041054 38 H 10.091702 8.347267 8.553595 8.271850 8.857517 39 H 8.604014 7.281109 6.931215 7.069758 7.210102 40 H 6.826516 5.136080 4.615961 4.607001 4.786426 41 H 4.003454 3.821817 2.723782 3.860114 3.813779 42 H 5.520010 6.128684 5.434352 6.172797 6.059307 43 H 5.007387 5.073219 4.697539 5.095315 5.349519 44 H 2.723467 1.091316 2.188169 2.813053 4.223481 45 H 3.300827 1.091453 2.176489 2.731044 4.174187 46 H 6.060770 4.218439 2.781334 2.167862 1.092443 47 H 6.834325 4.708121 3.511275 2.170684 1.092973 48 H 5.862043 4.237242 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735481 6.607680 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719644 3.026246 2.501490 3.716134 1.402242 22 C 5.975444 4.403588 3.772379 2.451178 2.423296 23 C 6.322856 5.203691 4.267625 1.428957 2.798838 24 C 5.540657 4.941974 3.762319 2.451604 2.423591 25 C 4.157490 3.762155 2.485095 3.717191 1.401621 26 C 3.860761 6.240899 5.750921 10.286363 6.758526 27 C 4.869057 7.231766 6.548129 10.520070 7.364668 28 C 6.123421 8.524277 7.900751 11.855019 8.744370 29 C 6.573608 8.983662 8.547366 12.904732 9.541987 30 C 5.868580 8.213062 7.959340 12.724442 9.089802 31 C 4.527046 6.851257 6.606909 11.483765 7.761480 32 H 6.758532 7.930713 7.043819 8.882588 7.136758 33 H 5.722539 7.619964 7.213241 11.281429 8.075560 34 H 2.430956 4.179086 3.163856 7.097582 3.775254 35 H 2.118737 4.261010 4.330079 9.797715 5.699552 36 H 3.489918 1.080586 2.214890 6.603706 2.938924 37 H 4.826186 2.738208 2.728271 4.581821 2.162382 38 H 6.863469 5.067059 4.646696 2.673227 3.406842 39 H 6.182876 5.881434 4.632026 2.674418 3.407154 40 H 3.778453 4.032856 2.685236 4.591847 2.151397 41 H 4.886262 7.128789 6.269240 9.755599 6.899046 42 H 7.638088 10.050613 9.624049 13.922549 10.612539 43 H 6.513909 8.773875 8.661448 13.618662 9.866636 44 H 3.379841 5.135999 5.003897 9.876004 6.124079 45 H 2.551911 3.918836 3.530729 8.121781 4.475401 46 H 2.763979 4.793456 4.183916 8.566038 5.079269 47 H 2.689683 4.480805 4.392783 9.428152 5.578143 48 H 3.434282 5.703984 5.399763 10.234439 6.521948 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426822 1.400862 0.000000 25 C 2.414528 2.788912 2.410298 1.385654 0.000000 26 C 8.032246 9.073195 9.026368 7.917272 6.706585 27 C 8.697552 9.605099 9.358695 8.136145 7.051332 28 C 10.080346 10.988210 10.717689 9.473457 8.413024 29 C 10.841522 11.849040 11.704908 10.515441 9.373689 30 C 10.323877 11.431267 11.449934 10.355112 9.124464 31 C 8.970079 10.101223 10.181090 9.138488 7.876137 32 H 7.917233 8.365087 8.089112 7.319521 6.812176 33 H 9.096722 10.059799 10.113534 9.206226 8.149358 34 H 5.106741 6.000209 5.844638 4.726417 3.533590 35 H 6.800752 8.070076 8.397957 7.541053 6.166346 36 H 2.928519 4.248984 5.272021 5.286247 4.290060 37 H 1.085087 2.132821 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158354 3.409019 3.873519 39 H 3.873716 3.409324 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394010 2.142933 1.084233 41 H 8.249601 9.042499 8.664809 7.390223 6.406718 42 H 11.918934 12.915461 12.742526 11.532541 10.412700 43 H 11.054211 12.213810 12.315567 11.266714 10.003450 44 H 7.090856 8.248150 8.557971 7.779327 6.543235 45 H 5.418958 6.518610 6.814162 6.092894 4.902406 46 H 6.434520 7.421077 7.300054 6.144437 4.914846 47 H 6.773551 7.929201 8.084591 7.121574 5.810536 48 H 7.826556 8.928639 8.928149 7.816272 6.534869 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395957 2.380279 2.723385 2.395500 1.384939 32 H 5.626311 5.611803 6.434426 7.199643 7.211713 33 H 3.139098 3.651134 4.059755 4.058449 3.593009 34 H 3.193686 3.609097 4.993778 5.875527 5.632160 35 H 2.761126 4.038796 4.995882 5.052049 4.099010 36 H 7.294958 8.307920 9.595262 10.023948 9.208582 37 H 8.336527 9.142942 10.512582 11.159997 10.517933 38 H 10.052525 10.629922 12.015181 12.846573 12.382705 39 H 8.139605 8.173576 9.456790 10.591373 10.572987 40 H 5.885296 6.113572 7.452937 8.462791 8.305589 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411440 3.870182 3.380227 2.164331 1.084430 44 H 2.738362 3.986808 4.924686 4.980569 4.046575 45 H 3.459716 4.486824 5.711446 6.134234 5.429872 46 H 3.321292 3.651947 4.734081 5.439960 5.222888 47 H 4.004647 4.723698 5.636632 5.958199 5.404405 48 H 2.663040 3.187350 3.924802 4.234175 3.847353 31 32 33 34 35 31 C 0.000000 32 H 6.474738 0.000000 33 H 3.096641 4.161173 0.000000 34 H 4.431781 5.006262 4.955058 0.000000 35 H 2.827929 7.117711 4.774110 3.479571 0.000000 36 H 7.848878 8.734546 8.544518 5.221370 5.204331 37 H 9.140935 8.379638 9.278440 5.636656 6.814504 38 H 11.036709 9.124258 10.903833 7.024769 8.939322 39 H 9.433596 7.367276 9.477105 5.013447 8.079080 40 H 7.116495 6.442494 7.555972 2.745167 5.623866 41 H 3.368759 5.269162 4.209914 3.169421 4.519594 42 H 3.389588 7.981364 4.825463 6.929591 6.059129 43 H 2.135596 8.002028 4.102810 6.553201 4.570973 44 H 2.802976 5.152989 2.684237 3.639716 2.561259 45 H 4.102921 4.594125 3.789911 2.552692 3.023437 46 H 4.246934 7.399135 6.235510 2.645292 3.062039 47 H 4.425975 8.583117 6.822669 3.878724 2.513591 48 H 3.064514 7.871963 5.722038 3.742021 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306240 0.000000 38 H 4.708677 2.457353 0.000000 39 H 6.300846 4.958543 4.304358 0.000000 40 H 4.762380 4.299319 4.957738 2.473261 0.000000 41 H 8.205808 8.805904 10.089069 7.325671 5.423852 42 H 11.086977 12.243178 13.918264 11.567071 9.481689 43 H 9.720079 11.164949 13.133951 11.536923 9.226434 44 H 6.026933 7.105301 9.057719 8.292728 6.097799 45 H 4.824244 5.524312 7.339415 6.662772 4.587163 46 H 5.804910 6.869981 8.446137 6.371973 4.036492 47 H 5.371501 6.958570 8.857943 7.541253 5.154881 48 H 6.700665 8.106389 9.918053 8.081847 5.697027 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953017 2.522813 0.000000 44 H 4.472758 5.980395 4.525142 0.000000 45 H 4.562841 7.193157 6.080593 1.772827 0.000000 46 H 3.490852 6.395499 6.058335 4.762405 4.401566 47 H 4.892012 6.872575 5.984580 4.908074 4.821360 48 H 3.550090 5.131428 4.545189 4.413757 4.734835 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305668 0.0724291 0.0656209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9869610299 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 927. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 2856 2396. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 927. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3112 1481. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 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 -0.000000063 0.000000060 -0.000000187 2 9 0.000000234 0.000000693 0.000000409 3 9 0.000000131 0.000000838 0.000000159 4 8 0.000000016 0.000000154 0.000000002 5 7 0.000000319 -0.000000017 0.000000555 6 7 0.000000133 -0.000000175 0.000000347 7 7 0.000000494 -0.000000016 0.000000789 8 7 -0.000000159 -0.000000098 -0.000000239 9 7 -0.000000413 -0.000001513 -0.000000768 10 6 0.000000271 -0.000000250 0.000000713 11 6 0.000000258 0.000000029 0.000000704 12 6 0.000000093 0.000000118 0.000000379 13 6 -0.000000011 0.000000259 0.000000046 14 6 -0.000000016 0.000000384 -0.000000066 15 6 -0.000000070 0.000000525 -0.000000282 16 6 0.000000046 0.000000073 -0.000000035 17 6 -0.000000184 -0.000000304 -0.000000155 18 6 -0.000000084 -0.000000253 -0.000000490 19 6 -0.000000536 -0.000001202 -0.000000827 20 6 -0.000000193 -0.000000611 -0.000000365 21 6 -0.000000207 -0.000000845 -0.000000294 22 6 -0.000000189 -0.000001118 -0.000000555 23 6 -0.000000234 -0.000001103 -0.000000580 24 6 -0.000000270 -0.000000842 -0.000000379 25 6 -0.000000212 -0.000000594 -0.000000493 26 6 0.000000105 0.000000525 0.000000223 27 6 0.000000057 0.000000598 0.000000164 28 6 0.000000147 0.000000793 0.000000282 29 6 0.000000214 0.000001011 0.000000349 30 6 0.000000220 0.000000979 0.000000418 31 6 0.000000221 0.000000695 0.000000418 32 1 0.000000280 -0.000000423 0.000000635 33 1 0.000000351 0.000000322 0.000000718 34 1 -0.000000049 -0.000000046 -0.000000074 35 1 0.000000039 0.000000446 0.000000068 36 1 -0.000000177 -0.000000384 -0.000000291 37 1 -0.000000212 -0.000000835 -0.000000347 38 1 -0.000000311 -0.000001247 -0.000000547 39 1 -0.000000353 -0.000000794 -0.000000653 40 1 -0.000000227 -0.000000380 -0.000000475 41 1 0.000000045 0.000000421 0.000000021 42 1 0.000000241 0.000001190 0.000000422 43 1 0.000000296 0.000001114 0.000000529 44 1 0.000000213 0.000000235 0.000000474 45 1 0.000000166 -0.000000101 0.000000260 46 1 -0.000000177 0.000000404 -0.000000386 47 1 -0.000000168 0.000000563 -0.000000389 48 1 -0.000000073 0.000000720 -0.000000204 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001513 RMS 0.000000480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000223 RMS 0.000000043 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= -3.18D-11 DEPred=-7.15D-12 R= 4.45D+00 Trust test= 4.45D+00 RLast= 5.96D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 -1 1 -1 Eigenvalues --- 0.00204 0.00316 0.00332 0.00407 0.00675 Eigenvalues --- 0.00853 0.00949 0.01320 0.01471 0.01655 Eigenvalues --- 0.01805 0.01913 0.02030 0.02069 0.02078 Eigenvalues --- 0.02139 0.02147 0.02168 0.02184 0.02194 Eigenvalues --- 0.02203 0.02211 0.02219 0.02236 0.02241 Eigenvalues --- 0.02261 0.02266 0.02283 0.02294 0.02396 Eigenvalues --- 0.02448 0.02500 0.03195 0.04548 0.04781 Eigenvalues --- 0.04856 0.05056 0.05425 0.05537 0.05595 Eigenvalues --- 0.05772 0.05915 0.06438 0.06700 0.07395 Eigenvalues --- 0.07417 0.08513 0.08641 0.09825 0.12708 Eigenvalues --- 0.14911 0.15370 0.15766 0.15903 0.15958 Eigenvalues --- 0.15991 0.16001 0.16002 0.16009 0.16018 Eigenvalues --- 0.16026 0.16082 0.16137 0.16947 0.18007 Eigenvalues --- 0.19085 0.19471 0.20807 0.21544 0.22082 Eigenvalues --- 0.22174 0.22861 0.23085 0.23488 0.23802 Eigenvalues --- 0.24232 0.24539 0.24803 0.24903 0.25011 Eigenvalues --- 0.25111 0.25393 0.25751 0.26231 0.26706 Eigenvalues --- 0.27477 0.28566 0.29546 0.29931 0.30749 Eigenvalues --- 0.32652 0.33516 0.34459 0.34495 0.34528 Eigenvalues --- 0.34626 0.34694 0.34777 0.35038 0.35349 Eigenvalues --- 0.35419 0.35446 0.35479 0.35497 0.35550 Eigenvalues --- 0.35676 0.35905 0.35991 0.36379 0.36896 Eigenvalues --- 0.39790 0.40864 0.41475 0.42122 0.42498 Eigenvalues --- 0.42980 0.43917 0.45500 0.45822 0.46799 Eigenvalues --- 0.46910 0.46961 0.47376 0.47700 0.47855 Eigenvalues --- 0.48078 0.48723 0.49371 0.51505 0.51715 Eigenvalues --- 0.52836 0.54109 0.54347 0.56694 0.59554 Eigenvalues --- 0.62399 0.67864 1.26561 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-3.90609413D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.03869688D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002756 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 -0.00000 0.00000 -0.00000 -0.00000 3.27903 R2 3.23777 0.00000 0.00000 0.00000 0.00000 3.23777 R3 2.55707 -0.00000 0.00000 -0.00000 -0.00000 2.55707 R4 2.53667 0.00000 0.00000 0.00000 0.00000 2.53667 R5 2.64916 0.00000 0.00000 0.00000 0.00000 2.64916 R6 1.84578 0.00000 0.00000 -0.00000 -0.00000 1.84578 R7 2.54818 -0.00000 0.00000 -0.00000 -0.00000 2.54818 R8 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R9 2.72919 0.00000 0.00000 0.00000 0.00000 2.72919 R10 2.49586 -0.00000 0.00000 0.00000 0.00000 2.49586 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49618 0.00000 0.00000 0.00000 0.00000 2.49618 R13 2.46433 -0.00000 0.00000 -0.00000 -0.00000 2.46433 R14 2.60306 -0.00000 0.00000 -0.00000 -0.00000 2.60306 R15 2.19649 0.00000 0.00000 0.00000 0.00000 2.19649 R16 2.04433 -0.00000 0.00000 0.00000 0.00000 2.04433 R17 2.04313 0.00000 0.00000 -0.00000 -0.00000 2.04313 R18 2.93360 -0.00000 0.00000 0.00000 0.00000 2.93360 R19 2.06229 0.00000 0.00000 -0.00000 -0.00000 2.06229 R20 2.06255 -0.00000 0.00000 -0.00000 -0.00000 2.06255 R21 2.95554 -0.00000 0.00000 -0.00000 -0.00000 2.95554 R22 2.87914 -0.00000 0.00000 -0.00000 -0.00000 2.87914 R23 2.89676 -0.00000 0.00000 0.00000 0.00000 2.89677 R24 2.84058 -0.00000 0.00000 0.00000 0.00000 2.84058 R25 2.06661 -0.00000 0.00000 0.00000 0.00000 2.06661 R26 2.06442 -0.00000 0.00000 -0.00000 -0.00000 2.06442 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06500 -0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59094 0.00000 0.00000 0.00000 0.00000 2.59095 R30 2.04201 0.00000 0.00000 -0.00000 -0.00000 2.04201 R31 2.77577 0.00000 0.00000 0.00000 0.00000 2.77577 R32 2.70034 -0.00000 0.00000 -0.00000 -0.00000 2.70034 R33 2.64985 0.00000 0.00000 0.00000 0.00000 2.64985 R34 2.64868 0.00000 0.00000 -0.00000 -0.00000 2.64868 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05052 0.00000 0.00000 -0.00000 -0.00000 2.05052 R37 2.64918 -0.00000 0.00000 0.00000 0.00000 2.64918 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64725 -0.00000 0.00000 -0.00000 -0.00000 2.64725 R40 2.61851 0.00000 0.00000 0.00000 0.00000 2.61851 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 2.63625 -0.00000 0.00000 0.00000 0.00000 2.63625 R44 2.63798 -0.00000 0.00000 -0.00000 -0.00000 2.63798 R45 2.61936 -0.00000 0.00000 -0.00000 -0.00000 2.61936 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61876 0.00000 0.00000 0.00000 0.00000 2.61876 R48 2.62818 0.00000 0.00000 -0.00000 -0.00000 2.62818 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61715 0.00000 0.00000 0.00000 0.00000 2.61716 R51 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56465 -0.00000 0.00000 -0.00000 -0.00000 1.56465 A2 1.85758 0.00000 0.00000 -0.00000 -0.00000 1.85758 A3 1.91396 -0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.11036 -0.00000 0.00000 -0.00000 -0.00000 2.11036 A5 2.25826 0.00000 0.00000 0.00000 0.00000 2.25826 A6 1.78747 0.00000 0.00000 0.00000 0.00000 1.78747 A7 1.78454 -0.00000 0.00000 0.00000 0.00000 1.78454 A8 1.96018 -0.00000 0.00000 0.00000 0.00000 1.96018 A9 2.01053 -0.00000 0.00000 -0.00000 -0.00000 2.01053 A10 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A11 2.15121 -0.00000 0.00000 0.00000 0.00000 2.15121 A12 1.92827 -0.00000 0.00000 -0.00000 -0.00000 1.92827 A13 2.14580 0.00000 0.00000 -0.00000 -0.00000 2.14580 A14 2.20906 -0.00000 0.00000 0.00000 0.00000 2.20906 A15 1.96613 -0.00000 0.00000 -0.00000 -0.00000 1.96613 A16 1.90001 0.00000 0.00000 0.00000 0.00000 1.90001 A17 1.85811 0.00000 0.00000 -0.00000 -0.00000 1.85811 A18 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A19 1.91261 0.00000 0.00000 -0.00000 -0.00000 1.91261 A20 1.89580 -0.00000 0.00000 0.00000 0.00000 1.89580 A21 1.91772 -0.00000 0.00000 -0.00000 -0.00000 1.91772 A22 1.92664 -0.00000 0.00000 0.00000 0.00000 1.92664 A23 1.87161 0.00000 0.00000 -0.00000 -0.00000 1.87161 A24 1.90814 0.00000 0.00000 0.00000 0.00000 1.90814 A25 1.91361 -0.00000 0.00000 0.00000 0.00000 1.91361 A26 1.92589 -0.00000 0.00000 0.00000 0.00000 1.92589 A27 1.94557 -0.00000 0.00000 0.00000 0.00000 1.94557 A28 1.92735 0.00000 0.00000 0.00000 0.00000 1.92735 A29 1.88481 0.00000 0.00000 0.00000 0.00000 1.88481 A30 1.91094 -0.00000 0.00000 -0.00000 -0.00000 1.91094 A31 1.90346 0.00000 0.00000 -0.00000 -0.00000 1.90346 A32 1.89059 0.00000 0.00000 -0.00000 -0.00000 1.89059 A33 1.92333 0.00000 0.00000 0.00000 0.00000 1.92333 A34 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A35 1.93064 -0.00000 0.00000 -0.00000 -0.00000 1.93064 A36 1.89681 -0.00000 0.00000 -0.00000 -0.00000 1.89681 A37 1.89567 0.00000 0.00000 0.00000 0.00000 1.89567 A38 1.88984 0.00000 0.00000 -0.00000 -0.00000 1.88984 A39 1.98237 0.00000 0.00000 0.00000 0.00000 1.98237 A40 2.14282 -0.00000 0.00000 -0.00000 -0.00000 2.14282 A41 2.15772 -0.00000 0.00000 0.00000 0.00000 2.15772 A42 1.92753 -0.00000 0.00000 -0.00000 -0.00000 1.92753 A43 2.10675 0.00000 0.00000 -0.00000 -0.00000 2.10674 A44 2.24865 0.00000 0.00000 0.00000 0.00000 2.24865 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08828 0.00000 0.00000 0.00000 0.00000 2.08828 A47 2.20485 -0.00000 0.00000 -0.00000 -0.00000 2.20485 A48 2.11523 0.00000 0.00000 0.00000 0.00000 2.11523 A49 2.09293 -0.00000 0.00000 0.00000 0.00000 2.09293 A50 2.07503 -0.00000 0.00000 -0.00000 -0.00000 2.07503 A51 2.10856 -0.00000 0.00000 0.00000 0.00000 2.10856 A52 2.09844 0.00000 0.00000 0.00000 0.00000 2.09844 A53 2.07604 0.00000 0.00000 -0.00000 -0.00000 2.07604 A54 2.09029 0.00000 0.00000 0.00000 0.00000 2.09029 A55 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A56 2.09297 0.00000 0.00000 -0.00000 -0.00000 2.09297 A57 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09377 A58 2.09562 -0.00000 0.00000 0.00000 0.00000 2.09562 A59 2.09378 0.00000 0.00000 -0.00000 -0.00000 2.09378 A60 2.09023 0.00000 0.00000 -0.00000 -0.00000 2.09023 A61 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A62 2.09994 -0.00000 0.00000 -0.00000 -0.00000 2.09994 A63 2.10844 -0.00000 0.00000 0.00000 0.00000 2.10844 A64 2.08255 -0.00000 0.00000 0.00000 0.00000 2.08255 A65 2.09216 0.00000 0.00000 -0.00000 -0.00000 2.09216 A66 2.09985 0.00000 0.00000 0.00000 0.00000 2.09985 A67 2.14042 -0.00000 0.00000 -0.00000 -0.00000 2.14042 A68 2.04281 0.00000 0.00000 0.00000 0.00000 2.04281 A69 2.09460 0.00000 0.00000 0.00000 0.00000 2.09460 A70 2.08652 0.00000 0.00000 0.00000 0.00000 2.08652 A71 2.10207 -0.00000 0.00000 -0.00000 -0.00000 2.10207 A72 2.07032 0.00000 0.00000 -0.00000 -0.00000 2.07032 A73 2.07626 0.00000 0.00000 0.00000 0.00000 2.07626 A74 2.13661 -0.00000 0.00000 -0.00000 -0.00000 2.13661 A75 2.06268 -0.00000 0.00000 -0.00000 -0.00000 2.06268 A76 2.10028 0.00000 0.00000 0.00000 0.00000 2.10028 A77 2.12022 -0.00000 0.00000 -0.00000 -0.00000 2.12022 A78 2.08244 -0.00000 0.00000 -0.00000 -0.00000 2.08244 A79 2.11981 -0.00000 0.00000 -0.00000 -0.00000 2.11981 A80 2.08094 0.00000 0.00000 0.00000 0.00000 2.08094 A81 2.08299 -0.00000 0.00000 -0.00000 -0.00000 2.08299 A82 2.05295 0.00000 0.00000 0.00000 0.00000 2.05295 A83 2.14724 0.00000 0.00000 0.00000 0.00000 2.14724 A84 3.14101 0.00000 0.00000 -0.00000 -0.00000 3.14101 A85 3.14243 0.00000 0.00000 0.00000 0.00000 3.14243 D1 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D2 3.11764 -0.00000 0.00000 -0.00001 -0.00001 3.11763 D3 0.00680 0.00000 0.00000 0.00000 0.00000 0.00680 D4 -3.11241 0.00000 0.00000 -0.00000 -0.00000 -3.11241 D5 1.26821 0.00000 0.00000 0.00000 0.00000 1.26821 D6 -0.83759 -0.00000 0.00000 0.00000 0.00000 -0.83759 D7 -2.93621 0.00000 0.00000 0.00000 0.00000 -2.93621 D8 0.00279 0.00000 0.00000 0.00000 0.00000 0.00279 D9 3.11014 0.00000 0.00000 0.00000 0.00000 3.11014 D10 -0.00386 -0.00000 0.00000 -0.00000 -0.00000 -0.00386 D11 -3.13549 -0.00000 0.00000 -0.00000 -0.00000 -3.13549 D12 -3.10744 0.00000 0.00000 -0.00000 -0.00000 -3.10744 D13 0.04412 -0.00000 0.00000 -0.00000 -0.00000 0.04412 D14 -1.56806 -0.00000 0.00000 -0.00002 -0.00002 -1.56807 D15 2.56941 -0.00000 0.00000 -0.00002 -0.00002 2.56939 D16 0.52870 -0.00000 0.00000 -0.00002 -0.00002 0.52868 D17 1.53181 -0.00000 0.00000 -0.00002 -0.00002 1.53179 D18 -0.61391 -0.00000 0.00000 -0.00002 -0.00002 -0.61393 D19 -2.65462 -0.00000 0.00000 -0.00002 -0.00002 -2.65464 D20 -0.00092 -0.00000 0.00000 -0.00000 -0.00000 -0.00092 D21 3.13317 0.00000 0.00000 0.00000 0.00000 3.13317 D22 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D23 -3.13523 -0.00000 0.00000 -0.00000 -0.00000 -3.13524 D24 0.00303 -0.00000 0.00000 0.00000 0.00000 0.00303 D25 3.13421 0.00000 0.00000 0.00000 0.00000 3.13421 D26 -0.00791 0.00000 0.00000 0.00000 0.00000 -0.00791 D27 -3.12469 0.00000 0.00000 0.00001 0.00001 -3.12469 D28 0.01347 0.00000 0.00000 -0.00000 -0.00000 0.01347 D29 3.14091 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-0.00000 -0.00000 0.00106 D121 3.13842 0.00000 0.00000 0.00000 0.00000 3.13842 D122 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D123 -0.00389 -0.00000 0.00000 0.00000 0.00000 -0.00389 D124 3.14058 -0.00000 0.00000 -0.00000 -0.00000 3.14058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000163 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.592101D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963931 7.975230 6.692537 2 9 0 -2.001260 10.812202 2.800649 3 9 0 2.380780 9.369799 -0.041616 4 8 0 1.081693 8.427958 4.472777 5 7 0 1.113068 11.199950 5.092887 6 7 0 2.115475 10.928005 5.952835 7 7 0 2.702509 12.609280 4.559572 8 7 0 -0.488440 7.381195 6.490051 9 7 0 3.763522 4.213871 11.973994 10 6 0 3.041958 11.797869 5.593185 11 6 0 1.480445 12.199204 4.271073 12 6 0 -0.110826 10.433503 5.113686 13 6 0 -0.055748 9.193713 4.181044 14 6 0 -1.351873 8.340599 4.376924 15 6 0 -1.362357 7.116081 3.454842 16 6 0 -1.474213 7.892845 5.806633 17 6 0 -2.183562 7.277732 8.049042 18 6 0 -0.863940 7.032998 7.768805 19 6 0 2.979741 4.694537 11.262894 20 6 0 0.123598 6.439556 8.679950 21 6 0 -0.114784 6.363628 10.059693 22 6 0 0.815682 5.790140 10.909668 23 6 0 2.015254 5.284747 10.389204 24 6 0 2.268890 5.362460 9.013688 25 6 0 1.328776 5.935289 8.172207 26 6 0 0.065412 9.648017 2.731832 27 6 0 1.181921 9.294124 1.974000 28 6 0 1.294459 9.726215 0.661783 29 6 0 0.328212 10.510797 0.052512 30 6 0 -0.790366 10.871021 0.796337 31 6 0 -0.900857 10.438659 2.107410 32 1 0 3.995477 11.851798 6.101328 33 1 0 0.834217 12.593214 3.499003 34 1 0 0.907116 7.988424 5.327387 35 1 0 -2.211778 8.973389 4.140059 36 1 0 -2.733606 7.070133 8.955696 37 1 0 -1.028498 6.771412 10.479517 38 1 0 0.624260 5.738233 11.976017 39 1 0 3.197579 4.971668 8.611807 40 1 0 1.519927 5.989538 7.106336 41 1 0 1.956947 8.682323 2.418506 42 1 0 0.450727 10.829920 -0.976329 43 1 0 -1.578967 11.482785 0.372261 44 1 0 -0.940216 11.085504 4.834441 45 1 0 -0.254942 10.108845 6.145721 46 1 0 -0.479330 6.499207 3.636943 47 1 0 -2.254909 6.511477 3.634830 48 1 0 -1.362599 7.423919 2.406347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911409 0.000000 3 F 8.709741 5.418604 0.000000 4 O 4.636742 4.240900 4.791079 0.000000 5 N 5.438715 3.886354 5.596398 2.840680 0.000000 6 N 5.921689 5.186251 6.199342 3.083751 1.348438 7 N 7.624467 5.333737 5.636371 4.485313 2.190196 8 N 2.553808 5.260430 7.406055 2.762323 4.370330 9 N 9.343459 12.685462 13.148021 9.012158 10.157748 10 C 7.203600 5.848405 6.171196 4.056384 2.080486 11 C 6.592263 4.025940 5.235973 3.797629 1.344936 12 C 4.083637 3.011195 5.823805 2.419727 1.444226 13 C 4.031108 2.882710 4.878374 1.401878 2.494509 14 C 2.845047 3.002527 5.874985 2.437019 3.842450 15 C 3.712929 3.807554 5.596029 2.954758 5.048654 16 C 1.735187 4.223311 7.158518 2.932265 4.259155 17 C 1.713355 6.330193 9.522012 4.977408 5.915270 18 C 2.540889 6.344955 8.774481 4.073721 5.332221 19 C 8.184031 11.569174 12.247808 7.977889 9.158267 20 C 3.980068 7.628973 9.473484 4.750999 6.042137 21 C 4.696023 8.720225 10.830575 6.075084 7.040369 22 C 6.069949 9.945474 11.627300 6.961495 7.949177 23 C 6.759906 10.211332 11.208179 6.764275 7.990903 24 C 6.292593 9.302458 9.903021 5.605942 7.126352 25 C 4.977762 7.982922 8.964902 4.467687 6.102900 26 C 5.259498 2.373014 3.623582 2.356324 3.013414 27 C 6.418112 3.622230 2.346423 2.646540 3.655731 28 C 7.587478 4.076257 1.342347 4.031676 4.673273 29 C 7.833086 3.615181 2.350270 4.944157 5.147457 30 C 6.919188 2.342432 3.607214 4.794723 4.710795 31 C 5.598942 1.353145 4.065700 3.683529 3.680834 32 H 7.988158 6.923590 6.819335 4.781736 3.122521 33 H 6.778670 3.420473 5.031724 4.284722 2.135277 34 H 4.104731 4.776691 5.736383 0.976743 3.226656 35 H 2.842041 2.284638 6.223756 3.354870 4.113400 36 H 2.448293 7.240443 10.601747 6.041255 6.839121 37 H 4.419989 8.731510 11.360856 6.578601 7.294795 38 H 6.767158 10.808602 12.676637 7.983888 8.800384 39 H 7.118230 9.742142 9.741276 5.792623 7.451139 40 H 4.921300 7.361779 7.953645 3.615740 5.600706 41 H 6.556093 4.511077 2.589297 2.247398 3.768672 42 H 8.866828 4.503122 2.594368 5.988346 6.116453 43 H 7.359820 2.554423 4.507282 5.764140 5.441632 44 H 4.149909 2.310156 6.143989 3.358791 2.072648 45 H 3.491410 3.838469 6.765823 2.722264 2.042161 46 H 4.205775 4.649471 5.472872 2.618299 5.172281 47 H 3.463360 4.388215 6.570835 3.938016 5.954072 48 H 4.608648 3.470421 4.877690 3.354517 5.254030 6 7 8 9 10 6 N 0.000000 7 N 2.261078 0.000000 8 N 4.432701 6.421976 0.000000 9 N 9.167879 11.250880 7.627893 0.000000 10 C 1.320751 1.357191 5.724953 9.937425 0.000000 11 C 2.201712 1.320922 5.658055 11.327532 2.085035 12 C 2.430045 3.599430 3.369505 10.037840 3.468639 13 C 3.295637 4.406514 2.967146 10.005784 4.286205 14 C 4.604418 5.890077 2.476141 10.045527 5.721691 15 C 5.732892 6.922340 3.169622 10.357288 6.774189 16 C 4.703130 6.422221 1.304069 8.888479 5.974159 17 C 6.016668 8.029664 2.305341 7.756307 7.332731 18 C 5.229315 7.356198 1.377481 6.858899 6.534015 19 C 8.234064 10.375671 6.482781 1.162331 9.088829 20 C 5.617019 7.854539 2.461083 5.390125 6.837869 21 C 6.532524 8.786162 3.730604 4.829831 7.710103 22 C 7.256535 9.507076 4.874957 3.508158 8.325509 23 C 7.178982 9.386464 5.085959 2.591288 8.153323 24 C 6.353554 8.517251 4.248165 3.509500 7.328845 25 C 5.520119 7.712355 2.867501 4.831652 6.629946 26 C 4.026909 4.366234 4.423737 11.341231 4.655001 27 C 4.401388 4.470753 5.181131 11.509713 4.777758 28 C 5.487586 5.048508 6.530433 12.823741 5.627097 29 C 6.179174 5.509493 7.204390 13.913100 6.302383 30 C 5.919175 5.420669 6.684939 13.783887 6.209307 31 C 4.911723 4.869184 5.359638 12.563992 5.435428 32 H 2.099965 2.150013 6.343730 9.637423 1.081812 33 H 3.230454 2.148390 6.153124 12.272721 3.145201 34 H 3.239206 5.016502 1.915226 8.159882 4.374937 35 H 5.082500 6.127472 3.320759 10.942018 6.139300 36 H 6.885778 8.919608 3.349169 7.712395 8.186276 37 H 6.903092 9.113005 4.071774 5.633643 8.106179 38 H 8.089262 10.321533 5.833802 3.489792 9.127157 39 H 6.612037 8.660186 4.888191 3.492685 7.465475 40 H 5.106242 7.190653 2.519932 5.646308 6.192166 41 H 4.190430 4.534426 4.924462 10.702249 4.578478 42 H 7.127014 6.235611 8.277836 14.915012 7.128107 43 H 6.715615 6.093734 7.445780 14.696241 6.979274 44 H 3.257738 3.958143 4.082530 10.968943 4.115929 45 H 2.515374 4.185040 2.759196 9.212358 3.745350 46 H 5.631219 6.950420 2.986337 9.629692 6.655988 47 H 6.631676 7.912923 3.468300 10.537654 7.735496 48 H 6.078914 6.931771 4.176435 11.319072 6.977642 11 12 13 14 15 11 C 0.000000 12 C 2.521872 0.000000 13 C 3.376533 1.552397 0.000000 14 C 4.787699 2.542295 1.564005 0.000000 15 C 5.880977 3.914509 2.559521 1.532902 0.000000 16 C 5.443591 2.965459 2.519294 1.503169 2.479272 17 C 7.205477 4.782410 4.812483 3.912268 4.669816 18 C 6.664830 4.379529 4.265430 3.667799 4.343454 19 C 10.365977 8.961033 8.922409 8.914776 9.256531 20 C 7.379212 5.359553 5.278039 4.930213 5.474258 21 C 8.372982 6.405223 6.524675 6.142691 6.763629 22 C 9.251430 7.484159 7.590657 7.340291 7.878858 23 C 9.248095 7.672092 7.623012 7.538122 7.927636 24 C 8.357937 6.825580 6.590667 6.593846 6.867453 25 C 7.380954 5.626805 5.335130 5.232166 5.557877 26 C 3.298505 2.514215 1.523577 2.534633 2.995324 27 C 3.715528 3.581481 2.532380 3.619857 3.661982 28 C 4.379182 4.721707 3.806811 4.767104 4.655389 29 C 4.687709 5.080768 4.350507 5.121814 5.094896 30 C 4.358261 4.392345 3.848280 4.420286 4.636204 31 C 3.667637 3.108355 2.562042 3.123454 3.614980 32 H 3.129842 4.455190 5.212037 6.625423 7.624781 33 H 1.081178 2.857386 3.579640 4.861529 5.901345 34 H 4.378947 2.657120 1.921960 2.475972 3.068862 35 H 4.904647 2.737496 2.167646 1.093602 2.154212 36 H 8.124733 5.740407 5.871782 4.948577 5.669376 37 H 8.619774 6.560883 6.817958 6.309403 7.041045 38 H 10.091747 8.347305 8.553616 8.271857 8.857513 39 H 8.603941 7.281074 6.931195 7.069755 7.210119 40 H 6.826436 5.136034 4.615932 4.606996 4.786447 41 H 4.003437 3.821820 2.723783 3.860112 3.813776 42 H 5.520007 6.128684 5.434352 6.172795 6.059302 43 H 5.007393 5.073217 4.697539 5.095314 5.349516 44 H 2.723475 1.091316 2.188170 2.813057 4.223484 45 H 3.300829 1.091452 2.176488 2.731042 4.174186 46 H 6.060760 4.218442 2.781336 2.167863 1.092443 47 H 6.834319 4.708121 3.511274 2.170683 1.092973 48 H 5.862034 4.237242 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735482 6.607681 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719647 3.026242 2.501491 3.716134 1.402242 22 C 5.975446 4.403586 3.772379 2.451177 2.423296 23 C 6.322857 5.203691 4.267626 1.428957 2.798839 24 C 5.540656 4.941977 3.762320 2.451604 2.423591 25 C 4.157489 3.762159 2.485095 3.717190 1.401621 26 C 3.860761 6.240902 5.750923 10.286365 6.758529 27 C 4.869056 7.231767 6.548129 10.520072 7.364670 28 C 6.123420 8.524277 7.900750 11.855021 8.744372 29 C 6.573607 8.983663 8.547367 12.904734 9.541988 30 C 5.868580 8.213066 7.959342 12.724444 9.089805 31 C 4.527047 6.851262 6.606912 11.483766 7.761483 32 H 6.758525 7.930712 7.043809 8.882560 7.136742 33 H 5.722541 7.619987 7.213248 11.281418 8.075561 34 H 2.430955 4.179088 3.163858 7.097585 3.775257 35 H 2.118737 4.261009 4.330079 9.797716 5.699552 36 H 3.489917 1.080586 2.214891 6.603708 2.938925 37 H 4.826192 2.738201 2.728272 4.581820 2.162382 38 H 6.863472 5.067055 4.646696 2.673226 3.406842 39 H 6.182874 5.881438 4.632027 2.674419 3.407154 40 H 3.778450 4.032862 2.685237 4.591847 2.151397 41 H 4.886260 7.128789 6.269240 9.755601 6.899047 42 H 7.638087 10.050614 9.624049 13.922551 10.612541 43 H 6.513910 8.773880 8.661450 13.618664 9.866639 44 H 3.379849 5.136020 5.003910 9.876008 6.124089 45 H 2.551913 3.918853 3.530739 8.121784 4.475410 46 H 2.763978 4.793447 4.183914 8.566046 5.079271 47 H 2.689682 4.480793 4.392781 9.428160 5.578145 48 H 3.434282 5.703977 5.399762 10.234445 6.521950 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426821 1.400862 0.000000 25 C 2.414528 2.788911 2.410298 1.385655 0.000000 26 C 8.032262 9.073209 9.026370 7.917262 6.706572 27 C 8.697567 9.605112 9.358696 8.136134 7.051319 28 C 10.080360 10.988223 10.717691 9.473446 8.413011 29 C 10.841537 11.849053 11.704910 10.515430 9.373678 30 C 10.323892 11.431281 11.449936 10.355102 9.124453 31 C 8.970094 10.101236 10.181092 9.138478 7.876126 32 H 7.917253 8.365101 8.089086 7.319456 6.812114 33 H 9.096757 10.059826 10.113526 9.206185 8.149318 34 H 5.106756 6.000222 5.844641 4.726407 3.533575 35 H 6.800757 8.070080 8.397958 7.541051 6.166343 36 H 2.928513 4.248981 5.272023 5.286254 4.290067 37 H 1.085087 2.132821 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158353 3.409018 3.873518 39 H 3.873716 3.409324 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394009 2.142933 1.084233 41 H 8.249615 9.042513 8.664811 7.390212 6.406705 42 H 11.918949 12.915474 12.742528 11.532531 10.412688 43 H 11.054226 12.213823 12.315569 11.266704 10.003440 44 H 7.090889 8.248177 8.557977 7.779312 6.543219 45 H 5.418992 6.518638 6.814167 6.092876 4.902385 46 H 6.434516 7.421075 7.300061 6.144452 4.914862 47 H 6.773541 7.929194 8.084598 7.121595 5.810557 48 H 7.826554 8.928639 8.928155 7.816283 6.534879 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395956 2.380279 2.723385 2.395500 1.384939 32 H 5.626328 5.611829 6.434458 7.199674 7.211737 33 H 3.139076 3.651099 4.059719 4.058424 3.592996 34 H 3.193685 3.609096 4.993778 5.875526 5.632160 35 H 2.761127 4.038797 4.995883 5.052050 4.099011 36 H 7.294962 8.307922 9.595263 10.023950 9.208586 37 H 8.336554 9.142967 10.512606 11.160022 10.517960 38 H 10.052546 10.629942 12.015201 12.846594 12.382726 39 H 8.139584 8.173554 9.456768 10.591353 10.572967 40 H 5.885268 6.113543 7.452910 8.462766 8.305565 41 H 2.146774 1.082843 2.148179 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164334 43 H 3.411440 3.870182 3.380227 2.164331 1.084429 44 H 2.738362 3.986808 4.924684 4.980567 4.046572 45 H 3.459715 4.486825 5.711446 6.134234 5.429870 46 H 3.321291 3.651944 4.734077 5.439956 5.222886 47 H 4.004645 4.723694 5.636627 5.958194 5.404401 48 H 2.663037 3.187346 3.924796 4.234170 3.847349 31 32 33 34 35 31 C 0.000000 32 H 6.474754 0.000000 33 H 3.096631 4.161173 0.000000 34 H 4.431780 5.006258 4.955037 0.000000 35 H 2.827931 7.117713 4.774115 3.479570 0.000000 36 H 7.848882 8.734546 8.544547 5.221373 5.204329 37 H 9.140962 8.379689 9.278506 5.636680 6.814513 38 H 11.036729 9.124294 10.903880 7.024787 8.939328 39 H 9.433576 7.367179 9.477036 5.013427 8.079075 40 H 7.116470 6.442397 7.555898 2.745131 5.623860 41 H 3.368759 5.269189 4.209876 3.169421 4.519594 42 H 3.389588 7.981398 4.825439 6.929591 6.059130 43 H 2.135596 8.002050 4.102807 6.553201 4.570975 44 H 2.802974 5.152987 2.684250 3.639717 2.561263 45 H 4.102918 4.594118 3.789917 2.552692 3.023433 46 H 4.246933 7.399143 6.235492 2.645298 3.062039 47 H 4.425972 8.583121 6.822659 3.878727 2.513589 48 H 3.064511 7.871974 5.722019 3.742024 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306222 0.000000 38 H 4.708669 2.457352 0.000000 39 H 6.300855 4.958543 4.304358 0.000000 40 H 4.762391 4.299320 4.957737 2.473260 0.000000 41 H 8.205809 8.805928 10.089090 7.325648 5.423821 42 H 11.086978 12.243202 13.918284 11.567051 9.481665 43 H 9.720084 11.164975 13.133972 11.536904 9.226412 44 H 6.026955 7.105355 9.057759 8.292698 6.097761 45 H 4.824262 5.524368 7.339455 6.662738 4.587117 46 H 5.804899 6.869971 8.446132 6.371994 4.036519 47 H 5.371486 6.958548 8.857930 7.541283 5.154917 48 H 6.700656 8.106384 9.918050 8.081862 5.697044 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953017 2.522812 0.000000 44 H 4.472759 5.980392 4.525139 0.000000 45 H 4.562844 7.193157 6.080591 1.772827 0.000000 46 H 3.490849 6.395495 6.058333 4.762409 4.401568 47 H 4.892008 6.872569 5.984576 4.908076 4.821358 48 H 3.550086 5.131422 4.545185 4.413757 4.734833 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305668 0.0724292 0.0656208 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9868966610 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1849. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 1351 735. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1849. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 2856 2396. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 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 -0.000000001 -0.000000011 0.000000082 2 9 0.000000188 0.000000699 0.000000381 3 9 0.000000077 0.000000880 0.000000186 4 8 0.000000039 0.000000123 -0.000000282 5 7 -0.000000016 -0.000000074 0.000000452 6 7 0.000000322 -0.000000186 0.000000773 7 7 0.000000175 -0.000000070 0.000000778 8 7 -0.000000035 -0.000000080 -0.000000348 9 7 -0.000000458 -0.000001482 -0.000000814 10 6 0.000000289 -0.000000379 0.000000397 11 6 0.000000443 0.000000270 0.000000751 12 6 0.000000440 0.000000038 0.000000230 13 6 0.000000224 0.000000435 0.000000230 14 6 0.000000044 0.000000127 -0.000000038 15 6 -0.000000179 0.000000534 -0.000000219 16 6 -0.000000261 0.000000086 -0.000000240 17 6 -0.000000122 -0.000000126 -0.000000471 18 6 -0.000000268 -0.000000502 0.000000164 19 6 -0.000000227 -0.000001397 -0.000000587 20 6 -0.000000210 -0.000000519 -0.000000455 21 6 -0.000000264 -0.000000783 -0.000000561 22 6 -0.000000266 -0.000001025 -0.000000525 23 6 -0.000000377 -0.000001048 -0.000000477 24 6 -0.000000409 -0.000000777 -0.000000768 25 6 -0.000000227 -0.000000595 -0.000000450 26 6 0.000000198 0.000000511 0.000000146 27 6 0.000000162 0.000000517 0.000000137 28 6 0.000000077 0.000000845 0.000000142 29 6 0.000000281 0.000000997 0.000000391 30 6 0.000000250 0.000000935 0.000000495 31 6 0.000000056 0.000000828 0.000000164 32 1 0.000000256 -0.000000438 0.000000653 33 1 0.000000363 0.000000356 0.000000796 34 1 -0.000000094 -0.000000112 0.000000148 35 1 0.000000085 0.000000528 0.000000060 36 1 -0.000000106 -0.000000418 -0.000000292 37 1 -0.000000170 -0.000000799 -0.000000324 38 1 -0.000000280 -0.000001228 -0.000000490 39 1 -0.000000303 -0.000000866 -0.000000621 40 1 -0.000000231 -0.000000443 -0.000000466 41 1 0.000000007 0.000000449 0.000000091 42 1 0.000000260 0.000001181 0.000000449 43 1 0.000000281 0.000001112 0.000000540 44 1 0.000000236 0.000000223 0.000000459 45 1 0.000000072 -0.000000017 0.000000373 46 1 -0.000000120 0.000000440 -0.000000382 47 1 -0.000000143 0.000000549 -0.000000415 48 1 -0.000000061 0.000000712 -0.000000244 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001482 RMS 0.000000488 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 0.000000063 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= 6.82D-12 DEPred=-1.59D-11 R=-4.28D-01 Trust test=-4.28D-01 RLast= 8.80D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 -1 1 Eigenvalues --- 0.00208 0.00300 0.00323 0.00404 0.00695 Eigenvalues --- 0.00852 0.00956 0.01335 0.01459 0.01653 Eigenvalues --- 0.01805 0.01914 0.02032 0.02070 0.02078 Eigenvalues --- 0.02139 0.02150 0.02169 0.02184 0.02194 Eigenvalues --- 0.02203 0.02211 0.02219 0.02236 0.02241 Eigenvalues --- 0.02261 0.02267 0.02281 0.02295 0.02403 Eigenvalues --- 0.02447 0.02500 0.03202 0.04552 0.04777 Eigenvalues --- 0.04883 0.05048 0.05440 0.05544 0.05597 Eigenvalues --- 0.05778 0.05920 0.06472 0.06695 0.07400 Eigenvalues --- 0.07421 0.08506 0.08639 0.09827 0.12697 Eigenvalues --- 0.14901 0.15361 0.15828 0.15902 0.15960 Eigenvalues --- 0.15991 0.16001 0.16002 0.16009 0.16019 Eigenvalues --- 0.16028 0.16089 0.16134 0.16935 0.18148 Eigenvalues --- 0.19076 0.19493 0.20744 0.21663 0.22107 Eigenvalues --- 0.22217 0.22867 0.23077 0.23486 0.23800 Eigenvalues --- 0.24224 0.24567 0.24806 0.24901 0.25011 Eigenvalues --- 0.25111 0.25392 0.25748 0.26229 0.26695 Eigenvalues --- 0.27453 0.28560 0.29548 0.29917 0.30739 Eigenvalues --- 0.32679 0.33543 0.34457 0.34496 0.34533 Eigenvalues --- 0.34639 0.34697 0.34778 0.35036 0.35349 Eigenvalues --- 0.35419 0.35447 0.35480 0.35497 0.35552 Eigenvalues --- 0.35676 0.35905 0.35993 0.36388 0.36975 Eigenvalues --- 0.39805 0.40920 0.41472 0.42156 0.42507 Eigenvalues --- 0.42963 0.44009 0.45498 0.45757 0.46785 Eigenvalues --- 0.46913 0.46964 0.47484 0.47702 0.47856 Eigenvalues --- 0.48081 0.48771 0.49260 0.51614 0.51672 Eigenvalues --- 0.52838 0.54104 0.54352 0.56702 0.59535 Eigenvalues --- 0.62331 0.67868 1.26570 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-6.26016914D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08101939D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002961 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 0.00000 0.00000 0.00000 0.00000 3.27903 R2 3.23777 -0.00000 0.00000 -0.00000 -0.00000 3.23777 R3 2.55707 0.00000 0.00000 0.00000 0.00000 2.55707 R4 2.53667 -0.00000 0.00000 -0.00000 -0.00000 2.53667 R5 2.64916 0.00000 0.00000 -0.00000 -0.00000 2.64916 R6 1.84578 0.00000 0.00000 0.00000 0.00000 1.84578 R7 2.54818 0.00000 0.00000 0.00000 0.00000 2.54818 R8 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R9 2.72919 -0.00000 0.00000 -0.00000 -0.00000 2.72919 R10 2.49586 -0.00000 0.00000 -0.00000 -0.00000 2.49586 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49618 -0.00000 0.00000 -0.00000 -0.00000 2.49618 R13 2.46433 0.00000 0.00000 0.00000 0.00000 2.46433 R14 2.60306 0.00000 0.00000 0.00000 0.00000 2.60306 R15 2.19649 -0.00000 0.00000 -0.00000 -0.00000 2.19649 R16 2.04433 -0.00000 0.00000 -0.00000 -0.00000 2.04433 R17 2.04313 -0.00000 0.00000 0.00000 0.00000 2.04313 R18 2.93360 0.00000 0.00000 -0.00000 -0.00000 2.93360 R19 2.06229 -0.00000 0.00000 0.00000 0.00000 2.06229 R20 2.06255 0.00000 0.00000 0.00000 0.00000 2.06255 R21 2.95554 0.00000 0.00000 0.00000 0.00000 2.95554 R22 2.87914 0.00000 0.00000 0.00000 0.00000 2.87914 R23 2.89677 -0.00000 0.00000 -0.00000 -0.00000 2.89676 R24 2.84058 0.00000 0.00000 -0.00000 -0.00000 2.84058 R25 2.06661 0.00000 0.00000 -0.00000 -0.00000 2.06661 R26 2.06442 0.00000 0.00000 0.00000 0.00000 2.06442 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59095 -0.00000 0.00000 -0.00000 -0.00000 2.59094 R30 2.04201 -0.00000 0.00000 0.00000 0.00000 2.04201 R31 2.77577 -0.00000 0.00000 -0.00000 -0.00000 2.77577 R32 2.70034 0.00000 0.00000 0.00000 0.00000 2.70034 R33 2.64985 -0.00000 0.00000 -0.00000 -0.00000 2.64985 R34 2.64868 -0.00000 0.00000 0.00000 0.00000 2.64868 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05052 -0.00000 0.00000 0.00000 0.00000 2.05052 R37 2.64918 0.00000 0.00000 -0.00000 -0.00000 2.64918 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64725 0.00000 0.00000 0.00000 0.00000 2.64725 R40 2.61851 -0.00000 0.00000 -0.00000 -0.00000 2.61851 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 2.63625 0.00000 0.00000 -0.00000 -0.00000 2.63625 R44 2.63798 0.00000 0.00000 0.00000 0.00000 2.63798 R45 2.61936 0.00000 0.00000 0.00000 0.00000 2.61936 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61876 -0.00000 0.00000 -0.00000 -0.00000 2.61876 R48 2.62818 0.00000 0.00000 0.00000 0.00000 2.62818 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61716 -0.00000 0.00000 -0.00000 -0.00000 2.61715 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56465 0.00000 0.00000 0.00000 0.00000 1.56465 A2 1.85758 -0.00000 0.00000 0.00000 0.00000 1.85758 A3 1.91396 0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.11036 0.00000 0.00000 0.00000 0.00000 2.11036 A5 2.25826 -0.00000 0.00000 -0.00000 -0.00000 2.25826 A6 1.78747 -0.00000 0.00000 -0.00000 -0.00000 1.78747 A7 1.78454 0.00000 0.00000 -0.00000 -0.00000 1.78454 A8 1.96018 0.00000 0.00000 -0.00000 -0.00000 1.96018 A9 2.01053 0.00000 0.00000 0.00000 0.00000 2.01053 A10 2.12142 -0.00000 0.00000 -0.00000 -0.00000 2.12142 A11 2.15121 -0.00000 0.00000 -0.00000 -0.00000 2.15121 A12 1.92827 0.00000 0.00000 0.00000 0.00000 1.92827 A13 2.14580 0.00000 0.00000 0.00000 0.00000 2.14580 A14 2.20906 -0.00000 0.00000 -0.00000 -0.00000 2.20906 A15 1.96613 0.00000 0.00000 0.00000 0.00000 1.96613 A16 1.90001 -0.00000 0.00000 -0.00000 -0.00000 1.90001 A17 1.85811 -0.00000 0.00000 0.00000 0.00000 1.85811 A18 1.92877 -0.00000 0.00000 -0.00000 -0.00000 1.92877 A19 1.91261 -0.00000 0.00000 0.00000 0.00000 1.91261 A20 1.89580 -0.00000 0.00000 -0.00000 -0.00000 1.89580 A21 1.91772 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000175 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.902244D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963927 7.975239 6.692539 2 9 0 -2.001262 10.812191 2.800645 3 9 0 2.380797 9.369819 -0.041606 4 8 0 1.081697 8.427954 4.472778 5 7 0 1.113056 11.199954 5.092890 6 7 0 2.115477 10.928003 5.952820 7 7 0 2.702477 12.609307 4.559577 8 7 0 -0.488442 7.381183 6.490046 9 7 0 3.763516 4.213857 11.973990 10 6 0 3.041948 11.797880 5.593170 11 6 0 1.480413 12.199226 4.271089 12 6 0 -0.110830 10.433496 5.113690 13 6 0 -0.055745 9.193708 4.181045 14 6 0 -1.351869 8.340590 4.376920 15 6 0 -1.362345 7.116072 3.454838 16 6 0 -1.474213 7.892838 5.806629 17 6 0 -2.183559 7.277743 8.049045 18 6 0 -0.863940 7.032997 7.768804 19 6 0 2.979737 4.694526 11.262891 20 6 0 0.123597 6.439554 8.679948 21 6 0 -0.114763 6.363672 10.059697 22 6 0 0.815702 5.790182 10.909672 23 6 0 2.015250 5.284739 10.389201 24 6 0 2.268864 5.362406 9.013678 25 6 0 1.328752 5.935239 8.172197 26 6 0 0.065417 9.648016 2.731834 27 6 0 1.181931 9.294131 1.974006 28 6 0 1.294471 9.726226 0.661790 29 6 0 0.328222 10.510804 0.052517 30 6 0 -0.790360 10.871020 0.796339 31 6 0 -0.900855 10.438655 2.107410 32 1 0 3.995474 11.851808 6.101301 33 1 0 0.834169 12.593245 3.499036 34 1 0 0.907119 7.988418 5.327388 35 1 0 -2.211775 8.973377 4.140051 36 1 0 -2.733600 7.070150 8.955701 37 1 0 -1.028457 6.771497 10.479526 38 1 0 0.624298 5.738312 11.976026 39 1 0 3.197535 4.971576 8.611793 40 1 0 1.519886 5.989452 7.106322 41 1 0 1.956958 8.682334 2.418514 42 1 0 0.450740 10.829931 -0.976322 43 1 0 -1.578962 11.482781 0.372261 44 1 0 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6.330185 9.522014 4.977405 5.915256 18 C 2.540889 6.344951 8.774483 4.073719 5.332218 19 C 8.184030 11.569173 12.247805 7.977887 9.158275 20 C 3.980067 7.628970 9.473484 4.750996 6.042137 21 C 4.696024 8.720208 10.830561 6.075067 7.040335 22 C 6.069950 9.945460 11.627287 6.961480 7.949151 23 C 6.759905 10.211331 11.208177 6.764273 7.990909 24 C 6.292590 9.302468 9.903033 5.605955 7.126390 25 C 4.977759 7.982933 8.964915 4.467703 6.102940 26 C 5.259495 2.373014 3.623582 2.356324 3.013411 27 C 6.418112 3.622230 2.346423 2.646539 3.655727 28 C 7.587479 4.076257 1.342347 4.031676 4.673268 29 C 7.833085 3.615181 2.350270 4.944157 5.147451 30 C 6.919184 2.342432 3.607214 4.794723 4.710790 31 C 5.598937 1.353145 4.065700 3.683530 3.680830 32 H 7.988155 6.923581 6.819293 4.781732 3.122521 33 H 6.778641 3.420464 5.031767 4.284751 2.135278 34 H 4.104730 4.776693 5.736383 0.976743 3.226664 35 H 2.842043 2.284635 6.223756 3.354869 4.113399 36 H 2.448293 7.240435 10.601748 6.041251 6.839104 37 H 4.419990 8.731481 11.360832 6.578572 7.294734 38 H 6.767160 10.808581 12.676617 7.983866 8.800339 39 H 7.118227 9.742162 9.741299 5.792648 7.451203 40 H 4.921296 7.361803 7.953673 3.615779 5.600781 41 H 6.556095 4.511077 2.589298 2.247397 3.768669 42 H 8.866828 4.503122 2.594367 5.988346 6.116446 43 H 7.359815 2.554423 4.507282 5.764140 5.441626 44 H 4.149885 2.310160 6.143989 3.358791 2.072646 45 H 3.491393 3.838474 6.765821 2.722264 2.042162 46 H 4.205789 4.649471 5.472877 2.618293 5.172281 47 H 3.463379 4.388217 6.570842 3.938012 5.954074 48 H 4.608659 3.470423 4.877696 3.354514 5.254031 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432712 6.421989 0.000000 9 N 9.167893 11.250906 7.627892 0.000000 10 C 1.320751 1.357191 5.724967 9.937450 0.000000 11 C 2.201712 1.320921 5.658065 11.327549 2.085035 12 C 2.430046 3.599429 3.369504 10.037837 3.468639 13 C 3.295630 4.406517 2.967146 10.005781 4.286200 14 C 4.604417 5.890079 2.476140 10.045524 5.721691 15 C 5.732886 6.922345 3.169618 10.357279 6.774185 16 C 4.703135 6.422224 1.304069 8.888479 5.974164 17 C 6.016666 8.029651 2.305341 7.756307 7.332727 18 C 5.229320 7.356201 1.377481 6.858898 6.534022 19 C 8.234078 10.375695 6.482780 1.162331 9.088853 20 C 5.617026 7.854548 2.461083 5.390125 6.837882 21 C 6.532497 8.786132 3.730599 4.829831 7.710078 22 C 7.256514 9.507054 4.874953 3.508159 8.325491 23 C 7.178994 9.386485 5.085958 2.591288 8.153345 24 C 6.353601 8.517312 4.248166 3.509500 7.328906 25 C 5.520169 7.712414 2.867504 4.831651 6.630006 26 C 4.026893 4.366231 4.423737 11.341229 4.654986 27 C 4.401364 4.470753 5.181132 11.509710 4.777737 28 C 5.487560 5.048503 6.530434 12.823738 5.627071 29 C 6.179151 5.509482 7.204390 13.913098 6.302357 30 C 5.919158 5.420656 6.684939 13.783885 6.209287 31 C 4.911711 4.869174 5.359638 12.563991 5.435413 32 H 2.099964 2.150013 6.343746 9.637457 1.081812 33 H 3.230455 2.148390 6.153132 12.272736 3.145201 34 H 3.239206 5.016519 1.915227 8.159879 4.374944 35 H 5.082500 6.127468 3.320759 10.942017 6.139298 36 H 6.885773 8.919591 3.349169 7.712393 8.186269 37 H 6.903038 9.112940 4.071766 5.633644 8.106121 38 H 8.089222 10.321488 5.833798 3.489793 9.127116 39 H 6.612111 8.660281 4.888194 3.492683 7.465569 40 H 5.106327 7.190752 2.519939 5.646308 6.192264 41 H 4.190403 4.534431 4.924464 10.702245 4.578457 42 H 7.126989 6.235598 8.277836 14.915009 7.128079 43 H 6.715601 6.093718 7.445779 14.696239 6.979254 44 H 3.257742 3.958137 4.082526 10.968939 4.115929 45 H 2.515383 4.185040 2.759197 9.212355 3.745356 46 H 5.631208 6.950426 2.986332 9.629682 6.655982 47 H 6.631673 7.912926 3.468294 10.537644 7.735494 48 H 6.078905 6.931774 4.176431 11.319063 6.977635 11 12 13 14 15 11 C 0.000000 12 C 2.521871 0.000000 13 C 3.376541 1.552397 0.000000 14 C 4.787702 2.542295 1.564006 0.000000 15 C 5.880985 3.914509 2.559521 1.532902 0.000000 16 C 5.443591 2.965455 2.519293 1.503169 2.479273 17 C 7.205458 4.782394 4.812477 3.912269 4.669824 18 C 6.664827 4.379520 4.265426 3.667799 4.343455 19 C 10.365992 8.961030 8.922406 8.914773 9.256524 20 C 7.379215 5.359545 5.278035 4.930211 5.474255 21 C 8.372948 6.405191 6.524656 6.142686 6.763632 22 C 9.251404 7.484132 7.590641 7.340285 7.878859 23 C 9.248107 7.672088 7.623009 7.538119 7.927630 24 C 8.357985 6.825600 6.590677 6.593846 6.867439 25 C 7.381002 5.626827 5.335143 5.232167 5.557863 26 C 3.298513 2.514215 1.523578 2.534635 2.995327 27 C 3.715542 3.581480 2.532380 3.619859 3.661987 28 C 4.379194 4.721706 3.806811 4.767106 4.655394 29 C 4.687713 5.080768 4.350507 5.121816 5.094901 30 C 4.358259 4.392346 3.848281 4.420286 4.636208 31 C 3.667636 3.108357 2.562043 3.123455 3.614982 32 H 3.129842 4.455190 5.212030 6.625422 7.624774 33 H 1.081178 2.857384 3.579656 4.861535 5.901360 34 H 4.378965 2.657121 1.921961 2.475972 3.068859 35 H 4.904643 2.737497 2.167646 1.093602 2.154213 36 H 8.124710 5.740389 5.871776 4.948579 5.669386 37 H 8.619708 6.560829 6.817928 6.309393 7.041054 38 H 10.091700 8.347265 8.553593 8.271850 8.857517 39 H 8.604020 7.281111 6.931217 7.069758 7.210101 40 H 6.826522 5.136083 4.615963 4.607001 4.786425 41 H 4.003455 3.821817 2.723782 3.860114 3.813780 42 H 5.520010 6.128684 5.434352 6.172797 6.059308 43 H 5.007387 5.073219 4.697540 5.095314 5.349519 44 H 2.723466 1.091316 2.188169 2.813052 4.223481 45 H 3.300827 1.091453 2.176489 2.731045 4.174187 46 H 6.060770 4.218439 2.781334 2.167862 1.092443 47 H 6.834325 4.708121 3.511275 2.170684 1.092973 48 H 5.862044 4.237243 2.826585 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735481 6.607680 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719644 3.026246 2.501490 3.716134 1.402242 22 C 5.975444 4.403589 3.772379 2.451178 2.423296 23 C 6.322856 5.203691 4.267625 1.428957 2.798838 24 C 5.540657 4.941973 3.762319 2.451604 2.423591 25 C 4.157490 3.762155 2.485095 3.717191 1.401621 26 C 3.860761 6.240899 5.750921 10.286363 6.758526 27 C 4.869058 7.231766 6.548129 10.520069 7.364668 28 C 6.123421 8.524276 7.900751 11.855019 8.744370 29 C 6.573608 8.983662 8.547366 12.904732 9.541986 30 C 5.868580 8.213062 7.959340 12.724442 9.089802 31 C 4.527046 6.851257 6.606909 11.483764 7.761480 32 H 6.758532 7.930714 7.043820 8.882591 7.136760 33 H 5.722538 7.619962 7.213241 11.281430 8.075560 34 H 2.430956 4.179086 3.163856 7.097582 3.775254 35 H 2.118737 4.261010 4.330079 9.797715 5.699552 36 H 3.489918 1.080586 2.214890 6.603706 2.938924 37 H 4.826186 2.738208 2.728271 4.581821 2.162382 38 H 6.863468 5.067060 4.646696 2.673227 3.406842 39 H 6.182876 5.881434 4.632026 2.674418 3.407154 40 H 3.778454 4.032855 2.685236 4.591847 2.151397 41 H 4.886262 7.128789 6.269240 9.755598 6.899045 42 H 7.638088 10.050612 9.624049 13.922548 10.612539 43 H 6.513909 8.773875 8.661447 13.618662 9.866636 44 H 3.379840 5.135997 5.003896 9.876003 6.124078 45 H 2.551911 3.918835 3.530729 8.121781 4.475401 46 H 2.763979 4.793456 4.183916 8.566037 5.079269 47 H 2.689683 4.480806 4.392783 9.428151 5.578142 48 H 3.434282 5.703985 5.399763 10.234438 6.521948 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426822 1.400862 0.000000 25 C 2.414528 2.788912 2.410298 1.385654 0.000000 26 C 8.032245 9.073194 9.026368 7.917273 6.706585 27 C 8.697551 9.605098 9.358694 8.136146 7.051332 28 C 10.080345 10.988209 10.717689 9.473458 8.413024 29 C 10.841521 11.849039 11.704907 10.515441 9.373690 30 C 10.323876 11.431267 11.449934 10.355112 9.124465 31 C 8.970078 10.101222 10.181090 9.138488 7.876138 32 H 7.917233 8.365088 8.089114 7.319526 6.812181 33 H 9.096720 10.059798 10.113535 9.206230 8.149362 34 H 5.106740 6.000208 5.844638 4.726418 3.533590 35 H 6.800752 8.070076 8.397957 7.541053 6.166346 36 H 2.928520 4.248985 5.272021 5.286247 4.290059 37 H 1.085087 2.132821 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158354 3.409018 3.873519 39 H 3.873716 3.409324 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394010 2.142933 1.084233 41 H 8.249600 9.042498 8.664809 7.390223 6.406719 42 H 11.918933 12.915460 12.742526 11.532541 10.412700 43 H 11.054210 12.213809 12.315566 11.266714 10.003451 44 H 7.090854 8.248148 8.557971 7.779328 6.543236 45 H 5.418956 6.518608 6.814162 6.092895 4.902408 46 H 6.434520 7.421077 7.300053 6.144435 4.914845 47 H 6.773552 7.929201 8.084590 7.121573 5.810535 48 H 7.826556 8.928639 8.928149 7.816271 6.534868 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395957 2.380279 2.723385 2.395500 1.384939 32 H 5.626309 5.611800 6.434422 7.199640 7.211711 33 H 3.139100 3.651138 4.059758 4.058452 3.593011 34 H 3.193686 3.609097 4.993778 5.875527 5.632160 35 H 2.761126 4.038796 4.995882 5.052049 4.099009 36 H 7.294958 8.307920 9.595262 10.023948 9.208582 37 H 8.336525 9.142940 10.512581 11.159995 10.517932 38 H 10.052524 10.629921 12.015179 12.846572 12.382704 39 H 8.139606 8.173577 9.456791 10.591374 10.572988 40 H 5.885297 6.113574 7.452938 8.462792 8.305590 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411440 3.870182 3.380227 2.164331 1.084430 44 H 2.738362 3.986808 4.924686 4.980569 4.046575 45 H 3.459716 4.486824 5.711446 6.134234 5.429873 46 H 3.321292 3.651947 4.734081 5.439960 5.222888 47 H 4.004647 4.723698 5.636632 5.958199 5.404405 48 H 2.663040 3.187350 3.924802 4.234176 3.847353 31 32 33 34 35 31 C 0.000000 32 H 6.474736 0.000000 33 H 3.096642 4.161173 0.000000 34 H 4.431781 5.006262 4.955060 0.000000 35 H 2.827929 7.117711 4.774109 3.479571 0.000000 36 H 7.848877 8.734546 8.544516 5.221370 5.204331 37 H 9.140933 8.379636 9.278435 5.636654 6.814504 38 H 11.036707 9.124257 10.903830 7.024767 8.939322 39 H 9.433597 7.367284 9.477111 5.013448 8.079080 40 H 7.116496 6.442501 7.555978 2.745170 5.623866 41 H 3.368759 5.269159 4.209917 3.169421 4.519594 42 H 3.389588 7.981360 4.825466 6.929591 6.059129 43 H 2.135596 8.002026 4.102811 6.553201 4.570973 44 H 2.802976 5.152989 2.684236 3.639716 2.561259 45 H 4.102921 4.594126 3.789910 2.552692 3.023438 46 H 4.246934 7.399134 6.235512 2.645291 3.062039 47 H 4.425975 8.583117 6.822670 3.878723 2.513591 48 H 3.064514 7.871962 5.722039 3.742021 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306242 0.000000 38 H 4.708677 2.457353 0.000000 39 H 6.300846 4.958543 4.304358 0.000000 40 H 4.762379 4.299319 4.957738 2.473261 0.000000 41 H 8.205808 8.805902 10.089068 7.325672 5.423854 42 H 11.086977 12.243176 13.918262 11.567072 9.481690 43 H 9.720079 11.164947 13.133950 11.536924 9.226435 44 H 6.026931 7.105297 9.057716 8.292730 6.097801 45 H 4.824242 5.524309 7.339412 6.662774 4.587167 46 H 5.804910 6.869982 8.446138 6.371971 4.036489 47 H 5.371502 6.958571 8.857944 7.541251 5.154878 48 H 6.700665 8.106390 9.918053 8.081846 5.697026 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953017 2.522813 0.000000 44 H 4.472758 5.980395 4.525143 0.000000 45 H 4.562841 7.193157 6.080594 1.772827 0.000000 46 H 3.490853 6.395500 6.058335 4.762404 4.401566 47 H 4.892012 6.872575 5.984580 4.908073 4.821360 48 H 3.550090 5.131428 4.545190 4.413757 4.734835 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305668 0.0724291 0.0656209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9869635693 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 722. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 3614 3367. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2772. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3103 757. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 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 -0.000000040 0.000000060 -0.000000190 2 9 0.000000240 0.000000694 0.000000415 3 9 0.000000139 0.000000835 0.000000155 4 8 0.000000045 0.000000168 -0.000000027 5 7 0.000000343 0.000000004 0.000000546 6 7 0.000000122 -0.000000211 0.000000360 7 7 0.000000518 -0.000000062 0.000000857 8 7 -0.000000113 -0.000000121 -0.000000230 9 7 -0.000000440 -0.000001497 -0.000000798 10 6 0.000000288 -0.000000170 0.000000654 11 6 0.000000258 0.000000041 0.000000687 12 6 0.000000049 0.000000123 0.000000379 13 6 -0.000000047 0.000000227 0.000000013 14 6 -0.000000003 0.000000394 -0.000000090 15 6 -0.000000068 0.000000527 -0.000000280 16 6 0.000000012 0.000000091 -0.000000021 17 6 -0.000000188 -0.000000312 -0.000000158 18 6 -0.000000107 -0.000000235 -0.000000485 19 6 -0.000000417 -0.000001273 -0.000000701 20 6 -0.000000175 -0.000000622 -0.000000350 21 6 -0.000000214 -0.000000834 -0.000000319 22 6 -0.000000266 -0.000001086 -0.000000537 23 6 -0.000000276 -0.000001076 -0.000000650 24 6 -0.000000246 -0.000000843 -0.000000428 25 6 -0.000000256 -0.000000574 -0.000000501 26 6 0.000000085 0.000000531 0.000000246 27 6 0.000000067 0.000000605 0.000000154 28 6 0.000000138 0.000000794 0.000000300 29 6 0.000000215 0.000001013 0.000000353 30 6 0.000000231 0.000000980 0.000000399 31 6 0.000000218 0.000000685 0.000000434 32 1 0.000000274 -0.000000433 0.000000638 33 1 0.000000339 0.000000319 0.000000716 34 1 -0.000000066 -0.000000062 -0.000000044 35 1 0.000000032 0.000000441 0.000000072 36 1 -0.000000174 -0.000000376 -0.000000300 37 1 -0.000000200 -0.000000835 -0.000000343 38 1 -0.000000297 -0.000001244 -0.000000525 39 1 -0.000000344 -0.000000812 -0.000000655 40 1 -0.000000225 -0.000000392 -0.000000475 41 1 0.000000049 0.000000416 0.000000017 42 1 0.000000237 0.000001191 0.000000423 43 1 0.000000296 0.000001112 0.000000529 44 1 0.000000202 0.000000244 0.000000472 45 1 0.000000182 -0.000000116 0.000000264 46 1 -0.000000176 0.000000398 -0.000000385 47 1 -0.000000167 0.000000567 -0.000000386 48 1 -0.000000073 0.000000727 -0.000000202 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001497 RMS 0.000000480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000149 RMS 0.000000035 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= -9.09D-13 DEPred=-1.90D-11 R= 4.78D-02 Trust test= 4.78D-02 RLast= 9.50D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 -1 Eigenvalues --- 0.00202 0.00315 0.00327 0.00408 0.00683 Eigenvalues --- 0.00852 0.00952 0.01324 0.01467 0.01654 Eigenvalues --- 0.01805 0.01914 0.02032 0.02070 0.02078 Eigenvalues --- 0.02139 0.02148 0.02168 0.02184 0.02194 Eigenvalues --- 0.02203 0.02211 0.02219 0.02236 0.02241 Eigenvalues --- 0.02261 0.02267 0.02282 0.02294 0.02398 Eigenvalues --- 0.02447 0.02500 0.03198 0.04548 0.04781 Eigenvalues --- 0.04864 0.05056 0.05431 0.05540 0.05596 Eigenvalues --- 0.05776 0.05917 0.06448 0.06698 0.07396 Eigenvalues --- 0.07420 0.08506 0.08635 0.09824 0.12706 Eigenvalues --- 0.14902 0.15365 0.15773 0.15903 0.15958 Eigenvalues --- 0.15991 0.16001 0.16002 0.16009 0.16019 Eigenvalues --- 0.16027 0.16086 0.16136 0.16949 0.18058 Eigenvalues --- 0.19065 0.19471 0.20765 0.21593 0.22097 Eigenvalues --- 0.22177 0.22860 0.23078 0.23487 0.23800 Eigenvalues --- 0.24231 0.24550 0.24804 0.24900 0.25011 Eigenvalues --- 0.25112 0.25397 0.25748 0.26219 0.26705 Eigenvalues --- 0.27465 0.28568 0.29549 0.29928 0.30757 Eigenvalues --- 0.32659 0.33536 0.34458 0.34495 0.34539 Eigenvalues --- 0.34653 0.34698 0.34783 0.35048 0.35348 Eigenvalues --- 0.35419 0.35445 0.35479 0.35497 0.35552 Eigenvalues --- 0.35676 0.35907 0.35993 0.36406 0.36898 Eigenvalues --- 0.39787 0.40847 0.41515 0.42193 0.42518 Eigenvalues --- 0.42971 0.43968 0.45493 0.45760 0.46798 Eigenvalues --- 0.46911 0.46957 0.47408 0.47718 0.47818 Eigenvalues --- 0.48080 0.48755 0.49332 0.51524 0.51733 Eigenvalues --- 0.52849 0.54123 0.54346 0.56713 0.59544 Eigenvalues --- 0.62345 0.67867 1.26566 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-2.36414845D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.02422386D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002105 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 -0.00000 0.00000 -0.00000 -0.00000 3.27903 R2 3.23777 0.00000 0.00000 0.00000 0.00000 3.23777 R3 2.55707 -0.00000 0.00000 -0.00000 -0.00000 2.55707 R4 2.53667 0.00000 0.00000 0.00000 0.00000 2.53667 R5 2.64916 0.00000 0.00000 0.00000 0.00000 2.64916 R6 1.84578 0.00000 0.00000 -0.00000 -0.00000 1.84578 R7 2.54818 -0.00000 0.00000 -0.00000 -0.00000 2.54818 R8 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R9 2.72919 0.00000 0.00000 0.00000 0.00000 2.72919 R10 2.49586 0.00000 0.00000 0.00000 0.00000 2.49586 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49618 0.00000 0.00000 0.00000 0.00000 2.49618 R13 2.46433 -0.00000 0.00000 -0.00000 -0.00000 2.46433 R14 2.60306 -0.00000 0.00000 -0.00000 -0.00000 2.60306 R15 2.19649 -0.00000 0.00000 0.00000 0.00000 2.19649 R16 2.04433 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2.64868 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05052 0.00000 0.00000 -0.00000 -0.00000 2.05052 R37 2.64918 -0.00000 0.00000 0.00000 0.00000 2.64918 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64725 -0.00000 0.00000 -0.00000 -0.00000 2.64725 R40 2.61851 0.00000 0.00000 0.00000 0.00000 2.61851 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 2.63625 -0.00000 0.00000 0.00000 0.00000 2.63625 R44 2.63798 -0.00000 0.00000 -0.00000 -0.00000 2.63798 R45 2.61936 -0.00000 0.00000 -0.00000 -0.00000 2.61936 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61876 0.00000 0.00000 0.00000 0.00000 2.61876 R48 2.62818 0.00000 0.00000 -0.00000 -0.00000 2.62818 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61715 0.00000 0.00000 0.00000 0.00000 2.61715 R51 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56465 -0.00000 0.00000 -0.00000 -0.00000 1.56465 A2 1.85758 -0.00000 0.00000 -0.00000 -0.00000 1.85758 A3 1.91396 -0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.11036 -0.00000 0.00000 -0.00000 -0.00000 2.11036 A5 2.25826 0.00000 0.00000 0.00000 0.00000 2.25826 A6 1.78747 0.00000 0.00000 0.00000 0.00000 1.78747 A7 1.78454 -0.00000 0.00000 0.00000 0.00000 1.78454 A8 1.96018 -0.00000 0.00000 0.00000 0.00000 1.96018 A9 2.01053 -0.00000 0.00000 -0.00000 -0.00000 2.01053 A10 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A11 2.15121 0.00000 0.00000 0.00000 0.00000 2.15121 A12 1.92827 -0.00000 0.00000 -0.00000 -0.00000 1.92827 A13 2.14580 -0.00000 0.00000 -0.00000 -0.00000 2.14580 A14 2.20906 0.00000 0.00000 0.00000 0.00000 2.20906 A15 1.96613 -0.00000 0.00000 -0.00000 -0.00000 1.96613 A16 1.90001 0.00000 0.00000 0.00000 0.00000 1.90001 A17 1.85811 0.00000 0.00000 -0.00000 -0.00000 1.85811 A18 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A19 1.91261 0.00000 0.00000 -0.00000 -0.00000 1.91261 A20 1.89580 0.00000 0.00000 0.00000 0.00000 1.89580 A21 1.91772 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0.00718 D84 3.14058 0.00000 0.00000 -0.00000 -0.00000 3.14057 D85 0.00622 0.00000 0.00000 0.00000 0.00000 0.00622 D86 3.13849 0.00000 0.00000 0.00000 0.00000 3.13849 D87 -3.11695 -0.00000 0.00000 -0.00000 -0.00000 -3.11695 D88 0.01532 -0.00000 0.00000 -0.00000 -0.00000 0.01532 D89 3.13930 -0.00000 0.00000 -0.00000 -0.00000 3.13930 D90 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D91 0.00699 -0.00000 0.00000 -0.00000 -0.00000 0.00699 D92 -3.13128 -0.00000 0.00000 -0.00000 -0.00000 -3.13128 D93 3.14085 -0.00000 0.00000 -0.00000 -0.00000 3.14085 D94 0.00272 -0.00000 0.00000 -0.00000 -0.00000 0.00272 D95 -0.00406 -0.00000 0.00000 0.00000 0.00000 -0.00406 D96 3.14099 -0.00000 0.00000 0.00000 0.00000 3.14100 D97 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00010 D98 -3.13346 -0.00000 0.00000 0.00000 0.00000 -3.13346 D99 3.13801 0.00000 0.00000 0.00000 0.00000 3.13801 D100 0.00466 -0.00000 0.00000 0.00000 0.00000 0.00466 D101 -3.12612 -0.00000 0.00000 -0.00000 -0.00000 -3.12612 D102 0.01441 0.00000 0.00000 0.00000 0.00000 0.01441 D103 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D104 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D105 -0.01260 0.00000 0.00000 -0.00000 -0.00000 -0.01260 D106 3.12606 0.00000 0.00000 0.00000 0.00000 3.12607 D107 -3.13848 0.00000 0.00000 -0.00000 -0.00000 -3.13848 D108 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D109 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D110 -0.00037 0.00000 0.00000 -0.00000 -0.00000 -0.00037 D111 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D112 -3.14090 -0.00000 0.00000 -0.00000 -0.00000 -3.14090 D113 -3.14117 -0.00000 0.00000 -0.00000 -0.00000 -3.14117 D114 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D115 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D116 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D117 0.00007 -0.00000 0.00000 -0.00000 -0.00000 0.00007 D118 -3.14079 -0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D120 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D121 3.13842 -0.00000 0.00000 0.00000 0.00000 3.13842 D122 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D123 -0.00389 -0.00000 0.00000 0.00000 0.00000 -0.00389 D124 3.14058 -0.00000 0.00000 -0.00000 -0.00000 3.14058 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=-9.462908D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963930 7.975232 6.692537 2 9 0 -2.001261 10.812198 2.800647 3 9 0 2.380785 9.369806 -0.041613 4 8 0 1.081694 8.427956 4.472777 5 7 0 1.113064 11.199950 5.092889 6 7 0 2.115474 10.928004 5.952833 7 7 0 2.702501 12.609286 4.559575 8 7 0 -0.488441 7.381191 6.490049 9 7 0 3.763521 4.213869 11.973992 10 6 0 3.041955 11.797870 5.593182 11 6 0 1.480437 12.199209 4.271078 12 6 0 -0.110827 10.433501 5.113687 13 6 0 -0.055747 9.193711 4.181044 14 6 0 -1.351872 8.340596 4.376923 15 6 0 -1.362354 7.116078 3.454841 16 6 0 -1.474214 7.892843 5.806631 17 6 0 -2.183561 7.277735 8.049043 18 6 0 -0.863940 7.032998 7.768804 19 6 0 2.979741 4.694535 11.262893 20 6 0 0.123598 6.439556 8.679949 21 6 0 -0.114778 6.363642 10.059694 22 6 0 0.815689 5.790154 10.909669 23 6 0 2.015254 5.284746 10.389203 24 6 0 2.268882 5.362445 9.013685 25 6 0 1.328769 5.935275 8.172203 26 6 0 0.065413 9.648017 2.731832 27 6 0 1.181924 9.294126 1.974002 28 6 0 1.294463 9.726219 0.661785 29 6 0 0.328215 10.510799 0.052514 30 6 0 -0.790364 10.871021 0.796338 31 6 0 -0.900857 10.438658 2.107409 32 1 0 3.995476 11.851798 6.101323 33 1 0 0.834205 12.593222 3.499012 34 1 0 0.907116 7.988422 5.327388 35 1 0 -2.211778 8.973385 4.140056 36 1 0 -2.733605 7.070138 8.955697 37 1 0 -1.028486 6.771437 10.479520 38 1 0 0.624272 5.738258 11.976019 39 1 0 3.197567 4.971642 8.611803 40 1 0 1.519915 5.989512 7.106332 41 1 0 1.956950 8.682327 2.418508 42 1 0 0.450731 10.829924 -0.976326 43 1 0 -1.578965 11.482784 0.372261 44 1 0 -0.940219 11.085500 4.834443 45 1 0 -0.254944 10.108842 6.145722 46 1 0 -0.479326 6.499205 3.636942 47 1 0 -2.254905 6.511473 3.634828 48 1 0 -1.362595 7.423916 2.406346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911407 0.000000 3 F 8.709742 5.418604 0.000000 4 O 4.636741 4.240900 4.791078 0.000000 5 N 5.438710 3.886354 5.596396 2.840682 0.000000 6 N 5.921687 5.186251 6.199334 3.083749 1.348438 7 N 7.624462 5.333735 5.636369 4.485317 2.190196 8 N 2.553808 5.260429 7.406055 2.762323 4.370331 9 N 9.343459 12.685461 13.148019 9.012157 10.157748 10 C 7.203597 5.848404 6.171187 4.056384 2.080486 11 C 6.592257 4.025939 5.235976 3.797634 1.344936 12 C 4.083632 3.011196 5.823804 2.419728 1.444226 13 C 4.031106 2.882710 4.878374 1.401878 2.494510 14 C 2.845047 3.002527 5.874986 2.437019 3.842450 15 C 3.712933 3.807554 5.596031 2.954757 5.048654 16 C 1.735187 4.223311 7.158519 2.932265 4.259155 17 C 1.713355 6.330191 9.522013 4.977407 5.915265 18 C 2.540889 6.344954 8.774482 4.073720 5.332219 19 C 8.184030 11.569174 12.247806 7.977888 9.158267 20 C 3.980068 7.628972 9.473484 4.750998 6.042135 21 C 4.696024 8.720220 10.830570 6.075079 7.040357 22 C 6.069949 9.945470 11.627296 6.961490 7.949167 23 C 6.759906 10.211332 11.208178 6.764274 7.990903 24 C 6.292592 9.302460 9.903024 5.605945 7.126361 25 C 4.977761 7.982925 8.964905 4.467691 6.102910 26 C 5.259498 2.373014 3.623582 2.356324 3.013413 27 C 6.418112 3.622230 2.346423 2.646539 3.655730 28 C 7.587479 4.076257 1.342347 4.031676 4.673271 29 C 7.833086 3.615181 2.350270 4.944157 5.147455 30 C 6.919187 2.342432 3.607214 4.794723 4.710794 31 C 5.598941 1.353145 4.065700 3.683530 3.680833 32 H 7.988156 6.923589 6.819323 4.781734 3.122521 33 H 6.778662 3.420472 5.031734 4.284729 2.135278 34 H 4.104730 4.776692 5.736383 0.976743 3.226657 35 H 2.842042 2.284637 6.223756 3.354870 4.113400 36 H 2.448293 7.240441 10.601747 6.041254 6.839116 37 H 4.419989 8.731502 11.360848 6.578592 7.294776 38 H 6.767159 10.808596 12.676631 7.983881 8.800369 39 H 7.118229 9.742147 9.741282 5.792630 7.451156 40 H 4.921299 7.361786 7.953653 3.615751 5.600727 41 H 6.556094 4.511077 2.589297 2.247398 3.768671 42 H 8.866829 4.503122 2.594368 5.988346 6.116451 43 H 7.359819 2.554423 4.507282 5.764140 5.441631 44 H 4.149902 2.310157 6.143988 3.358791 2.072647 45 H 3.491404 3.838470 6.765822 2.722264 2.042161 46 H 4.205779 4.649471 5.472874 2.618297 5.172281 47 H 3.463365 4.388215 6.570838 3.938015 5.954073 48 H 4.608651 3.470421 4.877692 3.354517 5.254030 6 7 8 9 10 6 N 0.000000 7 N 2.261078 0.000000 8 N 4.432703 6.421979 0.000000 9 N 9.167880 11.250883 7.627893 0.000000 10 C 1.320751 1.357191 5.724956 9.937428 0.000000 11 C 2.201712 1.320922 5.658057 11.327534 2.085035 12 C 2.430045 3.599430 3.369504 10.037838 3.468639 13 C 3.295635 4.406514 2.967146 10.005783 4.286204 14 C 4.604418 5.890078 2.476141 10.045526 5.721691 15 C 5.732890 6.922341 3.169621 10.357286 6.774188 16 C 4.703131 6.422222 1.304069 8.888479 5.974160 17 C 6.016666 8.029659 2.305341 7.756307 7.332728 18 C 5.229315 7.356198 1.377481 6.858899 6.534016 19 C 8.234065 10.375674 6.482781 1.162331 9.088832 20 C 5.617019 7.854539 2.461083 5.390125 6.837870 21 C 6.532514 8.786150 3.730603 4.829831 7.710093 22 C 7.256526 9.507066 4.874956 3.508159 8.325500 23 C 7.178982 9.386467 5.085958 2.591288 8.153326 24 C 6.353566 8.517266 4.248165 3.509500 7.328859 25 C 5.520132 7.712370 2.867502 4.831652 6.629961 26 C 4.026905 4.366233 4.423737 11.341230 4.654997 27 C 4.401382 4.470752 5.181131 11.509712 4.777752 28 C 5.487579 5.048505 6.530433 12.823739 5.627090 29 C 6.179168 5.509490 7.204390 13.913099 6.302376 30 C 5.919171 5.420666 6.684939 13.783886 6.209302 31 C 4.911720 4.869182 5.359638 12.563991 5.435424 32 H 2.099964 2.150013 6.343733 9.637428 1.081812 33 H 3.230454 2.148390 6.153125 12.272723 3.145201 34 H 3.239206 5.016505 1.915226 8.159881 4.374938 35 H 5.082500 6.127471 3.320759 10.942018 6.139300 36 H 6.885775 8.919602 3.349169 7.712395 8.186272 37 H 6.903073 9.112984 4.071772 5.633643 8.106159 38 H 8.089247 10.321517 5.833801 3.489793 9.127141 39 H 6.612057 8.660210 4.888192 3.492684 7.465499 40 H 5.106265 7.190680 2.519934 5.646308 6.192192 41 H 4.190423 4.534426 4.924462 10.702247 4.578471 42 H 7.127007 6.235607 8.277836 14.915010 7.128099 43 H 6.715612 6.093731 7.445780 14.696239 6.979269 44 H 3.257739 3.958141 4.082529 10.968941 4.115929 45 H 2.515376 4.185040 2.759196 9.212357 3.745352 46 H 5.631216 6.950421 2.986336 9.629690 6.655985 47 H 6.631675 7.912923 3.468299 10.537652 7.735495 48 H 6.078912 6.931771 4.176434 11.319070 6.977640 11 12 13 14 15 11 C 0.000000 12 C 2.521872 0.000000 13 C 3.376535 1.552397 0.000000 14 C 4.787700 2.542295 1.564005 0.000000 15 C 5.880979 3.914509 2.559521 1.532902 0.000000 16 C 5.443590 2.965458 2.519294 1.503169 2.479273 17 C 7.205471 4.782405 4.812481 3.912269 4.669819 18 C 6.664828 4.379526 4.265429 3.667799 4.343455 19 C 10.365979 8.961031 8.922408 8.914775 9.256530 20 C 7.379211 5.359550 5.278038 4.930213 5.474257 21 C 8.372970 6.405213 6.524669 6.142690 6.763630 22 C 9.251420 7.484151 7.590652 7.340289 7.878858 23 C 9.248096 7.672090 7.623011 7.538121 7.927635 24 C 8.357949 6.825585 6.590669 6.593846 6.867449 25 C 7.380966 5.626811 5.335133 5.232166 5.557873 26 C 3.298507 2.514215 1.523577 2.534634 2.995325 27 C 3.715531 3.581480 2.532380 3.619858 3.661984 28 C 4.379184 4.721707 3.806811 4.767104 4.655391 29 C 4.687710 5.080768 4.350507 5.121815 5.094898 30 C 4.358261 4.392345 3.848281 4.420286 4.636206 31 C 3.667637 3.108356 2.562043 3.123455 3.614980 32 H 3.129842 4.455190 5.212035 6.625423 7.624779 33 H 1.081178 2.857386 3.579644 4.861531 5.901349 34 H 4.378951 2.657120 1.921960 2.475972 3.068861 35 H 4.904646 2.737496 2.167646 1.093602 2.154212 36 H 8.124726 5.740402 5.871780 4.948578 5.669379 37 H 8.619753 6.560866 6.817949 6.309400 7.041048 38 H 10.091731 8.347292 8.553609 8.271855 8.857514 39 H 8.603961 7.281084 6.931201 7.069756 7.210114 40 H 6.826460 5.136048 4.615941 4.606998 4.786441 41 H 4.003440 3.821819 2.723783 3.860112 3.813777 42 H 5.520008 6.128683 5.434352 6.172796 6.059304 43 H 5.007392 5.073218 4.697539 5.095315 5.349517 44 H 2.723473 1.091316 2.188170 2.813056 4.223483 45 H 3.300829 1.091452 2.176489 2.731043 4.174186 46 H 6.060762 4.218441 2.781335 2.167862 1.092443 47 H 6.834321 4.708121 3.511275 2.170683 1.092973 48 H 5.862037 4.237242 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735482 6.607681 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719647 3.026244 2.501491 3.716134 1.402242 22 C 5.975445 4.403587 3.772379 2.451177 2.423296 23 C 6.322857 5.203691 4.267626 1.428957 2.798839 24 C 5.540657 4.941976 3.762320 2.451604 2.423591 25 C 4.157489 3.762158 2.485095 3.717191 1.401621 26 C 3.860761 6.240901 5.750922 10.286364 6.758528 27 C 4.869056 7.231766 6.548129 10.520070 7.364669 28 C 6.123420 8.524277 7.900750 11.855019 8.744371 29 C 6.573607 8.983663 8.547367 12.904733 9.541988 30 C 5.868580 8.213065 7.959342 12.724443 9.089804 31 C 4.527047 6.851260 6.606911 11.483765 7.761482 32 H 6.758526 7.930711 7.043810 8.882564 7.136744 33 H 5.722540 7.619980 7.213245 11.281419 8.075560 34 H 2.430955 4.179087 3.163857 7.097583 3.775256 35 H 2.118737 4.261009 4.330079 9.797715 5.699552 36 H 3.489918 1.080586 2.214891 6.603708 2.938925 37 H 4.826190 2.738203 2.728272 4.581820 2.162382 38 H 6.863471 5.067057 4.646696 2.673227 3.406842 39 H 6.182874 5.881437 4.632027 2.674419 3.407154 40 H 3.778451 4.032860 2.685237 4.591847 2.151397 41 H 4.886261 7.128789 6.269240 9.755599 6.899046 42 H 7.638087 10.050614 9.624049 13.922549 10.612540 43 H 6.513910 8.773879 8.661449 13.618663 9.866638 44 H 3.379847 5.136013 5.003906 9.876006 6.124086 45 H 2.551912 3.918847 3.530735 8.121782 4.475406 46 H 2.763978 4.793450 4.183915 8.566044 5.079271 47 H 2.689683 4.480797 4.392782 9.428158 5.578145 48 H 3.434282 5.703980 5.399762 10.234443 6.521950 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426821 1.400862 0.000000 25 C 2.414528 2.788911 2.410298 1.385655 0.000000 26 C 8.032256 9.073204 9.026369 7.917264 6.706576 27 C 8.697562 9.605107 9.358695 8.136137 7.051322 28 C 10.080355 10.988218 10.717690 9.473449 8.413015 29 C 10.841532 11.849048 11.704908 10.515433 9.373681 30 C 10.323887 11.431276 11.449935 10.355104 9.124457 31 C 8.970089 10.101232 10.181091 9.138480 7.876130 32 H 7.917244 8.365093 8.089090 7.319473 6.812131 33 H 9.096745 10.059816 10.113527 9.206196 8.149329 34 H 5.106750 6.000217 5.844639 4.726410 3.533579 35 H 6.800756 8.070079 8.397958 7.541052 6.166344 36 H 2.928515 4.248982 5.272023 5.286252 4.290065 37 H 1.085087 2.132821 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158354 3.409018 3.873519 39 H 3.873716 3.409324 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394009 2.142933 1.084233 41 H 8.249610 9.042508 8.664810 7.390214 6.406708 42 H 11.918944 12.915470 12.742527 11.532533 10.412691 43 H 11.054221 12.213819 12.315568 11.266707 10.003443 44 H 7.090878 8.248168 8.557975 7.779316 6.543224 45 H 5.418981 6.518628 6.814165 6.092881 4.902391 46 H 6.434517 7.421076 7.300059 6.144448 4.914857 47 H 6.773545 7.929197 8.084596 7.121589 5.810551 48 H 7.826555 8.928639 8.928153 7.816279 6.534876 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395956 2.380279 2.723385 2.395500 1.384939 32 H 5.626323 5.611821 6.434448 7.199664 7.211730 33 H 3.139082 3.651108 4.059729 4.058431 3.593000 34 H 3.193685 3.609096 4.993778 5.875526 5.632160 35 H 2.761127 4.038797 4.995883 5.052050 4.099011 36 H 7.294961 8.307921 9.595263 10.023950 9.208585 37 H 8.336545 9.142959 10.512598 11.160014 10.517951 38 H 10.052539 10.629935 12.015194 12.846587 12.382719 39 H 8.139590 8.173560 9.456774 10.591358 10.572973 40 H 5.885276 6.113552 7.452918 8.462773 8.305573 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411440 3.870182 3.380227 2.164331 1.084429 44 H 2.738362 3.986807 4.924684 4.980567 4.046572 45 H 3.459715 4.486824 5.711446 6.134234 5.429871 46 H 3.321291 3.651945 4.734078 5.439957 5.222887 47 H 4.004646 4.723695 5.636629 5.958196 5.404402 48 H 2.663038 3.187348 3.924799 4.234172 3.847350 31 32 33 34 35 31 C 0.000000 32 H 6.474750 0.000000 33 H 3.096634 4.161173 0.000000 34 H 4.431781 5.006258 4.955043 0.000000 35 H 2.827930 7.117712 4.774114 3.479570 0.000000 36 H 7.848881 8.734544 8.544538 5.221372 5.204330 37 H 9.140953 8.379670 9.278484 5.636672 6.814510 38 H 11.036722 9.124278 10.903864 7.024781 8.939326 39 H 9.433582 7.367206 9.477055 5.013433 8.079076 40 H 7.116478 6.442425 7.555920 2.745142 5.623862 41 H 3.368759 5.269180 4.209886 3.169421 4.519594 42 H 3.389588 7.981388 4.825446 6.929591 6.059131 43 H 2.135596 8.002044 4.102808 6.553201 4.570975 44 H 2.802974 5.152988 2.684246 3.639717 2.561262 45 H 4.102919 4.594120 3.789915 2.552692 3.023434 46 H 4.246933 7.399140 6.235497 2.645296 3.062039 47 H 4.425973 8.583119 6.822662 3.878726 2.513589 48 H 3.064511 7.871970 5.722025 3.742024 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306228 0.000000 38 H 4.708672 2.457352 0.000000 39 H 6.300853 4.958543 4.304358 0.000000 40 H 4.762387 4.299319 4.957738 2.473261 0.000000 41 H 8.205808 8.805920 10.089082 7.325654 5.423830 42 H 11.086978 12.243194 13.918277 11.567056 9.481672 43 H 9.720083 11.164967 13.133965 11.536909 9.226418 44 H 6.026948 7.105338 9.057746 8.292707 6.097773 45 H 4.824256 5.524350 7.339441 6.662748 4.587131 46 H 5.804902 6.869975 8.446134 6.371988 4.036510 47 H 5.371491 6.958556 8.857934 7.541274 5.154906 48 H 6.700659 8.106386 9.918051 8.081857 5.697039 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953017 2.522812 0.000000 44 H 4.472758 5.980393 4.525140 0.000000 45 H 4.562843 7.193157 6.080591 1.772827 0.000000 46 H 3.490851 6.395497 6.058333 4.762408 4.401568 47 H 4.892010 6.872571 5.984578 4.908076 4.821359 48 H 3.550088 5.131424 4.545187 4.413757 4.734833 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305668 0.0724292 0.0656208 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9869737459 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3192. Iteration 1 A*A^-1 deviation from orthogonality is 4.18D-15 for 1351 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 585. Iteration 1 A^-1*A deviation from orthogonality is 2.82D-15 for 1331 708. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 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 -0.000000055 0.000000041 -0.000000052 2 9 0.000000214 0.000000691 0.000000389 3 9 0.000000093 0.000000867 0.000000178 4 8 -0.000000003 0.000000119 -0.000000150 5 7 0.000000165 0.000000011 0.000000448 6 7 0.000000234 -0.000000228 0.000000631 7 7 0.000000186 0.000000006 0.000000691 8 7 -0.000000139 -0.000000101 -0.000000236 9 7 -0.000000428 -0.000001505 -0.000000789 10 6 0.000000286 -0.000000405 0.000000570 11 6 0.000000344 0.000000185 0.000000727 12 6 0.000000312 0.000000077 0.000000295 13 6 0.000000182 0.000000373 0.000000194 14 6 0.000000021 0.000000223 -0.000000028 15 6 -0.000000140 0.000000520 -0.000000249 16 6 -0.000000140 0.000000071 -0.000000174 17 6 -0.000000061 -0.000000204 -0.000000362 18 6 -0.000000146 -0.000000432 -0.000000079 19 6 -0.000000301 -0.000001347 -0.000000634 20 6 -0.000000213 -0.000000538 -0.000000463 21 6 -0.000000222 -0.000000802 -0.000000511 22 6 -0.000000265 -0.000001036 -0.000000505 23 6 -0.000000368 -0.000001044 -0.000000546 24 6 -0.000000388 -0.000000790 -0.000000706 25 6 -0.000000249 -0.000000597 -0.000000434 26 6 0.000000164 0.000000519 0.000000166 27 6 0.000000120 0.000000542 0.000000161 28 6 0.000000125 0.000000817 0.000000178 29 6 0.000000246 0.000001011 0.000000368 30 6 0.000000229 0.000000952 0.000000479 31 6 0.000000117 0.000000776 0.000000254 32 1 0.000000302 -0.000000427 0.000000666 33 1 0.000000396 0.000000329 0.000000811 34 1 -0.000000066 -0.000000064 0.000000020 35 1 0.000000068 0.000000498 0.000000058 36 1 -0.000000145 -0.000000411 -0.000000268 37 1 -0.000000191 -0.000000801 -0.000000322 38 1 -0.000000281 -0.000001234 -0.000000507 39 1 -0.000000316 -0.000000851 -0.000000623 40 1 -0.000000230 -0.000000430 -0.000000450 41 1 0.000000014 0.000000444 0.000000066 42 1 0.000000257 0.000001185 0.000000437 43 1 0.000000287 0.000001111 0.000000537 44 1 0.000000243 0.000000216 0.000000468 45 1 0.000000101 -0.000000035 0.000000316 46 1 -0.000000144 0.000000432 -0.000000385 47 1 -0.000000152 0.000000552 -0.000000407 48 1 -0.000000064 0.000000712 -0.000000231 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001505 RMS 0.000000481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000152 RMS 0.000000038 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= 5.00D-12 DEPred=-9.46D-12 R=-5.29D-01 Trust test=-5.29D-01 RLast= 6.83D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 Eigenvalues --- 0.00208 0.00299 0.00322 0.00404 0.00695 Eigenvalues --- 0.00851 0.00957 0.01331 0.01459 0.01652 Eigenvalues --- 0.01805 0.01914 0.02033 0.02071 0.02078 Eigenvalues --- 0.02139 0.02150 0.02169 0.02184 0.02194 Eigenvalues --- 0.02203 0.02211 0.02219 0.02236 0.02241 Eigenvalues --- 0.02261 0.02267 0.02281 0.02295 0.02402 Eigenvalues --- 0.02446 0.02500 0.03200 0.04550 0.04779 Eigenvalues --- 0.04879 0.05052 0.05441 0.05544 0.05598 Eigenvalues --- 0.05777 0.05921 0.06474 0.06690 0.07408 Eigenvalues --- 0.07420 0.08509 0.08640 0.09829 0.12700 Eigenvalues --- 0.14897 0.15362 0.15815 0.15902 0.15960 Eigenvalues --- 0.15991 0.16001 0.16002 0.16009 0.16019 Eigenvalues --- 0.16028 0.16088 0.16134 0.16943 0.18135 Eigenvalues --- 0.19066 0.19483 0.20754 0.21644 0.22106 Eigenvalues --- 0.22212 0.22872 0.23074 0.23487 0.23797 Eigenvalues --- 0.24227 0.24555 0.24805 0.24901 0.25011 Eigenvalues --- 0.25112 0.25387 0.25750 0.26228 0.26700 Eigenvalues --- 0.27447 0.28559 0.29547 0.29913 0.30748 Eigenvalues --- 0.32676 0.33537 0.34459 0.34497 0.34544 Eigenvalues --- 0.34675 0.34698 0.34783 0.35048 0.35349 Eigenvalues --- 0.35419 0.35446 0.35480 0.35496 0.35554 Eigenvalues --- 0.35676 0.35906 0.35993 0.36419 0.36972 Eigenvalues --- 0.39764 0.40880 0.41499 0.42202 0.42522 Eigenvalues --- 0.42968 0.44004 0.45500 0.45763 0.46785 Eigenvalues --- 0.46910 0.46962 0.47464 0.47702 0.47853 Eigenvalues --- 0.48079 0.48759 0.49273 0.51605 0.51726 Eigenvalues --- 0.52839 0.54128 0.54343 0.56720 0.59547 Eigenvalues --- 0.62333 0.67923 1.26573 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-2.37330498D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08372667D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001981 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 0.00000 0.00000 0.00000 0.00000 3.27903 R2 3.23777 -0.00000 0.00000 -0.00000 -0.00000 3.23777 R3 2.55707 -0.00000 0.00000 0.00000 0.00000 2.55707 R4 2.53667 -0.00000 0.00000 -0.00000 -0.00000 2.53667 R5 2.64916 -0.00000 0.00000 -0.00000 -0.00000 2.64916 R6 1.84578 0.00000 0.00000 0.00000 0.00000 1.84578 R7 2.54818 0.00000 0.00000 0.00000 0.00000 2.54818 R8 2.54156 -0.00000 0.00000 0.00000 0.00000 2.54156 R9 2.72919 -0.00000 0.00000 -0.00000 -0.00000 2.72919 R10 2.49586 -0.00000 0.00000 -0.00000 -0.00000 2.49586 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49618 -0.00000 0.00000 -0.00000 -0.00000 2.49618 R13 2.46433 -0.00000 0.00000 -0.00000 -0.00000 2.46433 R14 2.60306 0.00000 0.00000 0.00000 0.00000 2.60306 R15 2.19649 -0.00000 0.00000 -0.00000 -0.00000 2.19649 R16 2.04433 0.00000 0.00000 0.00000 0.00000 2.04433 R17 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R18 2.93360 0.00000 0.00000 -0.00000 -0.00000 2.93360 R19 2.06229 -0.00000 0.00000 0.00000 0.00000 2.06229 R20 2.06255 0.00000 0.00000 0.00000 0.00000 2.06255 R21 2.95554 0.00000 0.00000 0.00000 0.00000 2.95554 R22 2.87914 0.00000 0.00000 0.00000 0.00000 2.87914 R23 2.89676 -0.00000 0.00000 -0.00000 -0.00000 2.89676 R24 2.84058 0.00000 0.00000 -0.00000 -0.00000 2.84058 R25 2.06661 0.00000 0.00000 -0.00000 -0.00000 2.06661 R26 2.06442 -0.00000 0.00000 -0.00000 -0.00000 2.06442 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59095 -0.00000 0.00000 -0.00000 -0.00000 2.59094 R30 2.04201 0.00000 0.00000 0.00000 0.00000 2.04201 R31 2.77577 -0.00000 0.00000 -0.00000 -0.00000 2.77577 R32 2.70034 0.00000 0.00000 0.00000 0.00000 2.70034 R33 2.64985 -0.00000 0.00000 -0.00000 -0.00000 2.64985 R34 2.64868 -0.00000 0.00000 -0.00000 -0.00000 2.64868 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05052 0.00000 0.00000 0.00000 0.00000 2.05052 R37 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64725 0.00000 0.00000 0.00000 0.00000 2.64725 R40 2.61851 -0.00000 0.00000 -0.00000 -0.00000 2.61851 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 2.63625 -0.00000 0.00000 -0.00000 -0.00000 2.63625 R44 2.63798 0.00000 0.00000 0.00000 0.00000 2.63798 R45 2.61936 0.00000 0.00000 0.00000 0.00000 2.61936 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61876 -0.00000 0.00000 -0.00000 -0.00000 2.61876 R48 2.62818 0.00000 0.00000 0.00000 0.00000 2.62818 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61715 -0.00000 0.00000 -0.00000 -0.00000 2.61715 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56465 -0.00000 0.00000 -0.00000 -0.00000 1.56465 A2 1.85758 -0.00000 0.00000 0.00000 0.00000 1.85758 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.11036 0.00000 0.00000 0.00000 0.00000 2.11036 A5 2.25826 -0.00000 0.00000 -0.00000 -0.00000 2.25826 A6 1.78747 -0.00000 0.00000 -0.00000 -0.00000 1.78747 A7 1.78454 0.00000 0.00000 -0.00000 -0.00000 1.78454 A8 1.96018 0.00000 0.00000 -0.00000 -0.00000 1.96018 A9 2.01053 0.00000 0.00000 0.00000 0.00000 2.01053 A10 2.12142 -0.00000 0.00000 -0.00000 -0.00000 2.12142 A11 2.15121 -0.00000 0.00000 -0.00000 -0.00000 2.15121 A12 1.92827 0.00000 0.00000 0.00000 0.00000 1.92827 A13 2.14580 0.00000 0.00000 0.00000 0.00000 2.14580 A14 2.20906 -0.00000 0.00000 -0.00000 -0.00000 2.20906 A15 1.96613 0.00000 0.00000 0.00000 0.00000 1.96613 A16 1.90001 -0.00000 0.00000 -0.00000 -0.00000 1.90001 A17 1.85811 -0.00000 0.00000 0.00000 0.00000 1.85811 A18 1.92877 -0.00000 0.00000 -0.00000 -0.00000 1.92877 A19 1.91261 -0.00000 0.00000 0.00000 0.00000 1.91261 A20 1.89580 0.00000 0.00000 -0.00000 -0.00000 1.89580 A21 1.91772 0.00000 0.00000 0.00000 0.00000 1.91772 A22 1.92664 0.00000 0.00000 -0.00000 -0.00000 1.92664 A23 1.87161 -0.00000 0.00000 0.00000 0.00000 1.87161 A24 1.90814 -0.00000 0.00000 -0.00000 -0.00000 1.90814 A25 1.91361 0.00000 0.00000 -0.00000 -0.00000 1.91361 A26 1.92589 0.00000 0.00000 -0.00000 -0.00000 1.92589 A27 1.94557 0.00000 0.00000 -0.00000 -0.00000 1.94557 A28 1.92735 -0.00000 0.00000 -0.00000 -0.00000 1.92735 A29 1.88481 -0.00000 0.00000 -0.00000 -0.00000 1.88481 A30 1.91094 0.00000 0.00000 0.00000 0.00000 1.91094 A31 1.90346 0.00000 0.00000 0.00000 0.00000 1.90346 A32 1.89059 -0.00000 0.00000 0.00000 0.00000 1.89059 A33 1.92333 -0.00000 0.00000 -0.00000 -0.00000 1.92333 A34 1.92668 0.00000 0.00000 0.00000 0.00000 1.92668 A35 1.93064 0.00000 0.00000 0.00000 0.00000 1.93064 A36 1.89681 0.00000 0.00000 0.00000 0.00000 1.89681 A37 1.89567 -0.00000 0.00000 -0.00000 -0.00000 1.89567 A38 1.88984 -0.00000 0.00000 0.00000 0.00000 1.88984 A39 1.98237 -0.00000 0.00000 -0.00000 -0.00000 1.98237 A40 2.14282 0.00000 0.00000 0.00000 0.00000 2.14282 A41 2.15772 -0.00000 0.00000 -0.00000 -0.00000 2.15772 A42 1.92753 0.00000 0.00000 0.00000 0.00000 1.92753 A43 2.10674 0.00000 0.00000 0.00000 0.00000 2.10675 A44 2.24865 -0.00000 0.00000 -0.00000 -0.00000 2.24865 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08828 -0.00000 0.00000 -0.00000 -0.00000 2.08828 A47 2.20485 0.00000 0.00000 0.00000 0.00000 2.20485 A48 2.11523 -0.00000 0.00000 -0.00000 -0.00000 2.11523 A49 2.09293 0.00000 0.00000 -0.00000 -0.00000 2.09293 A50 2.07503 0.00000 0.00000 0.00000 0.00000 2.07503 A51 2.10856 0.00000 0.00000 -0.00000 -0.00000 2.10856 A52 2.09844 0.00000 0.00000 -0.00000 -0.00000 2.09844 A53 2.07604 -0.00000 0.00000 0.00000 0.00000 2.07604 A54 2.09029 -0.00000 0.00000 -0.00000 -0.00000 2.09029 A55 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A56 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A57 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A58 2.09562 0.00000 0.00000 -0.00000 -0.00000 2.09562 A59 2.09378 -0.00000 0.00000 0.00000 0.00000 2.09378 A60 2.09023 0.00000 0.00000 0.00000 0.00000 2.09023 A61 2.09301 -0.00000 0.00000 -0.00000 -0.00000 2.09301 A62 2.09994 0.00000 0.00000 0.00000 0.00000 2.09994 A63 2.10844 -0.00000 0.00000 -0.00000 -0.00000 2.10844 A64 2.08255 0.00000 0.00000 -0.00000 -0.00000 2.08255 A65 2.09216 -0.00000 0.00000 0.00000 0.00000 2.09216 A66 2.09985 -0.00000 0.00000 -0.00000 -0.00000 2.09985 A67 2.14042 0.00000 0.00000 0.00000 0.00000 2.14042 A68 2.04281 -0.00000 0.00000 -0.00000 -0.00000 2.04281 A69 2.09460 -0.00000 0.00000 -0.00000 -0.00000 2.09460 A70 2.08652 -0.00000 0.00000 -0.00000 -0.00000 2.08652 A71 2.10207 0.00000 0.00000 0.00000 0.00000 2.10207 A72 2.07032 0.00000 0.00000 0.00000 0.00000 2.07032 A73 2.07626 -0.00000 0.00000 -0.00000 -0.00000 2.07626 A74 2.13661 0.00000 0.00000 0.00000 0.00000 2.13661 A75 2.06268 0.00000 0.00000 0.00000 0.00000 2.06268 A76 2.10028 -0.00000 0.00000 -0.00000 -0.00000 2.10028 A77 2.12022 0.00000 0.00000 0.00000 0.00000 2.12022 A78 2.08244 0.00000 0.00000 0.00000 0.00000 2.08244 A79 2.11981 -0.00000 0.00000 0.00000 0.00000 2.11981 A80 2.08094 -0.00000 0.00000 -0.00000 -0.00000 2.08094 A81 2.08299 0.00000 0.00000 0.00000 0.00000 2.08299 A82 2.05295 -0.00000 0.00000 -0.00000 -0.00000 2.05295 A83 2.14724 -0.00000 0.00000 0.00000 0.00000 2.14724 A84 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 A85 3.14243 0.00000 0.00000 0.00000 0.00000 3.14243 D1 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D2 3.11764 0.00000 0.00000 0.00000 0.00000 3.11764 D3 0.00680 -0.00000 0.00000 -0.00000 -0.00000 0.00680 D4 -3.11241 -0.00000 0.00000 0.00000 0.00000 -3.11241 D5 1.26821 -0.00000 0.00000 -0.00000 -0.00000 1.26821 D6 -0.83759 0.00000 0.00000 -0.00000 -0.00000 -0.83759 D7 -2.93621 0.00000 0.00000 -0.00000 -0.00000 -2.93621 D8 0.00279 -0.00000 0.00000 -0.00000 -0.00000 0.00279 D9 3.11014 -0.00000 0.00000 -0.00000 -0.00000 3.11014 D10 -0.00386 0.00000 0.00000 0.00000 0.00000 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D121 3.13842 0.00000 0.00000 -0.00000 -0.00000 3.13842 D122 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 D123 -0.00389 0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14058 0.00000 0.00000 0.00000 0.00000 3.14058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000118 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-8.111989D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963928 7.975239 6.692538 2 9 0 -2.001262 10.812191 2.800645 3 9 0 2.380796 9.369818 -0.041606 4 8 0 1.081696 8.427954 4.472778 5 7 0 1.113057 11.199954 5.092890 6 7 0 2.115477 10.928003 5.952821 7 7 0 2.702478 12.609306 4.559577 8 7 0 -0.488441 7.381184 6.490046 9 7 0 3.763516 4.213858 11.973990 10 6 0 3.041949 11.797880 5.593171 11 6 0 1.480414 12.199225 4.271088 12 6 0 -0.110830 10.433496 5.113689 13 6 0 -0.055745 9.193708 4.181045 14 6 0 -1.351869 8.340590 4.376920 15 6 0 -1.362345 7.116072 3.454839 16 6 0 -1.474213 7.892838 5.806629 17 6 0 -2.183559 7.277742 8.049044 18 6 0 -0.863939 7.032997 7.768804 19 6 0 2.979737 4.694526 11.262891 20 6 0 0.123598 6.439554 8.679948 21 6 0 -0.114764 6.363671 10.059697 22 6 0 0.815701 5.790181 10.909672 23 6 0 2.015250 5.284739 10.389202 24 6 0 2.268865 5.362408 9.013679 25 6 0 1.328753 5.935241 8.172198 26 6 0 0.065416 9.648016 2.731834 27 6 0 1.181931 9.294131 1.974006 28 6 0 1.294471 9.726226 0.661790 29 6 0 0.328222 10.510804 0.052517 30 6 0 -0.790360 10.871020 0.796339 31 6 0 -0.900855 10.438655 2.107410 32 1 0 3.995474 11.851808 6.101303 33 1 0 0.834172 12.593243 3.499034 34 1 0 0.907118 7.988418 5.327388 35 1 0 -2.211775 8.973378 4.140051 36 1 0 -2.733601 7.070149 8.955701 37 1 0 -1.028458 6.771494 10.479525 38 1 0 0.624296 5.738309 11.976026 39 1 0 3.197537 4.971579 8.611794 40 1 0 1.519888 5.989456 7.106323 41 1 0 1.956957 8.682334 2.418513 42 1 0 0.450739 10.829931 -0.976322 43 1 0 -1.578963 11.482781 0.372262 44 1 0 -0.940225 11.085492 4.834446 45 1 0 -0.254945 10.108836 6.145724 46 1 0 -0.479315 6.499203 3.636942 47 1 0 -2.254894 6.511463 3.634823 48 1 0 -1.362584 7.423910 2.406344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911401 0.000000 3 F 8.709743 5.418604 0.000000 4 O 4.636740 4.240901 4.791078 0.000000 5 N 5.438700 3.886351 5.596393 2.840687 0.000000 6 N 5.921685 5.186247 6.199314 3.083744 1.348438 7 N 7.624451 5.333726 5.636369 4.485328 2.190196 8 N 2.553808 5.260429 7.406057 2.762324 4.370337 9 N 9.343459 12.685461 13.148019 9.012156 10.157756 10 C 7.203592 5.848397 6.171168 4.056386 2.080486 11 C 6.592242 4.025932 5.235987 3.797649 1.344936 12 C 4.083621 3.011198 5.823803 2.419728 1.444225 13 C 4.031103 2.882711 4.878374 1.401877 2.494510 14 C 2.845048 3.002526 5.874987 2.437019 3.842451 15 C 3.712941 3.807555 5.596035 2.954754 5.048655 16 C 1.735187 4.223309 7.158521 2.932266 4.259155 17 C 1.713355 6.330186 9.522014 4.977405 5.915257 18 C 2.540889 6.344951 8.774483 4.073719 5.332218 19 C 8.184030 11.569173 12.247806 7.977887 9.158275 20 C 3.980067 7.628970 9.473484 4.750997 6.042137 21 C 4.696024 8.720208 10.830562 6.075068 7.040337 22 C 6.069950 9.945460 11.627288 6.961480 7.949152 23 C 6.759905 10.211331 11.208178 6.764273 7.990909 24 C 6.292590 9.302467 9.903033 5.605954 7.126388 25 C 4.977759 7.982933 8.964915 4.467702 6.102939 26 C 5.259495 2.373014 3.623582 2.356324 3.013411 27 C 6.418112 3.622230 2.346423 2.646539 3.655727 28 C 7.587479 4.076257 1.342347 4.031676 4.673268 29 C 7.833085 3.615181 2.350270 4.944157 5.147451 30 C 6.919184 2.342432 3.607214 4.794723 4.710790 31 C 5.598937 1.353145 4.065700 3.683530 3.680830 32 H 7.988155 6.923581 6.819295 4.781733 3.122521 33 H 6.778643 3.420464 5.031764 4.284749 2.135278 34 H 4.104730 4.776693 5.736383 0.976743 3.226664 35 H 2.842043 2.284635 6.223756 3.354869 4.113399 36 H 2.448293 7.240435 10.601748 6.041252 6.839105 37 H 4.419990 8.731482 11.360833 6.578573 7.294737 38 H 6.767159 10.808582 12.676618 7.983867 8.800341 39 H 7.118227 9.742161 9.741299 5.792647 7.451200 40 H 4.921296 7.361802 7.953673 3.615778 5.600778 41 H 6.556095 4.511077 2.589298 2.247397 3.768669 42 H 8.866828 4.503122 2.594367 5.988346 6.116447 43 H 7.359815 2.554423 4.507282 5.764140 5.441626 44 H 4.149886 2.310159 6.143989 3.358791 2.072646 45 H 3.491394 3.838474 6.765821 2.722264 2.042162 46 H 4.205788 4.649471 5.472877 2.618293 5.172281 47 H 3.463378 4.388216 6.570841 3.938013 5.954074 48 H 4.608658 3.470423 4.877696 3.354514 5.254031 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432711 6.421989 0.000000 9 N 9.167893 11.250905 7.627892 0.000000 10 C 1.320751 1.357191 5.724967 9.937449 0.000000 11 C 2.201712 1.320921 5.658064 11.327548 2.085035 12 C 2.430046 3.599429 3.369504 10.037838 3.468639 13 C 3.295630 4.406517 2.967146 10.005782 4.286201 14 C 4.604418 5.890079 2.476140 10.045524 5.721691 15 C 5.732886 6.922344 3.169618 10.357280 6.774185 16 C 4.703135 6.422224 1.304069 8.888479 5.974164 17 C 6.016666 8.029652 2.305341 7.756306 7.332727 18 C 5.229320 7.356201 1.377481 6.858898 6.534022 19 C 8.234077 10.375694 6.482780 1.162331 9.088852 20 C 5.617026 7.854548 2.461083 5.390125 6.837881 21 C 6.532498 8.786133 3.730600 4.829831 7.710079 22 C 7.256515 9.507055 4.874953 3.508159 8.325492 23 C 7.178993 9.386484 5.085958 2.591288 8.153344 24 C 6.353600 8.517310 4.248166 3.509500 7.328904 25 C 5.520167 7.712412 2.867504 4.831651 6.630004 26 C 4.026894 4.366231 4.423737 11.341229 4.654987 27 C 4.401366 4.470753 5.181132 11.509711 4.777738 28 C 5.487562 5.048503 6.530434 12.823738 5.627073 29 C 6.179152 5.509482 7.204390 13.913098 6.302358 30 C 5.919159 5.420657 6.684939 13.783885 6.209288 31 C 4.911711 4.869175 5.359638 12.563991 5.435414 32 H 2.099964 2.150013 6.343745 9.637455 1.081812 33 H 3.230455 2.148390 6.153131 12.272736 3.145201 34 H 3.239206 5.016518 1.915227 8.159880 4.374944 35 H 5.082500 6.127468 3.320759 10.942017 6.139298 36 H 6.885774 8.919591 3.349169 7.712393 8.186270 37 H 6.903040 9.112943 4.071767 5.633644 8.106123 38 H 8.089224 10.321490 5.833798 3.489793 9.127118 39 H 6.612108 8.660278 4.888194 3.492683 7.465565 40 H 5.106324 7.190748 2.519939 5.646308 6.192260 41 H 4.190405 4.534431 4.924464 10.702246 4.578458 42 H 7.126991 6.235598 8.277836 14.915009 7.128080 43 H 6.715602 6.093719 7.445779 14.696239 6.979255 44 H 3.257742 3.958138 4.082526 10.968939 4.115929 45 H 2.515382 4.185040 2.759197 9.212355 3.745356 46 H 5.631209 6.950426 2.986332 9.629682 6.655983 47 H 6.631673 7.912926 3.468294 10.537645 7.735494 48 H 6.078905 6.931774 4.176431 11.319064 6.977635 11 12 13 14 15 11 C 0.000000 12 C 2.521871 0.000000 13 C 3.376540 1.552397 0.000000 14 C 4.787702 2.542295 1.564006 0.000000 15 C 5.880985 3.914509 2.559521 1.532902 0.000000 16 C 5.443591 2.965455 2.519293 1.503169 2.479273 17 C 7.205459 4.782395 4.812477 3.912269 4.669824 18 C 6.664827 4.379521 4.265427 3.667799 4.343455 19 C 10.365992 8.961030 8.922407 8.914773 9.256524 20 C 7.379215 5.359546 5.278035 4.930211 5.474255 21 C 8.372949 6.405192 6.524657 6.142686 6.763632 22 C 9.251405 7.484134 7.590642 7.340286 7.878859 23 C 9.248107 7.672089 7.623009 7.538119 7.927630 24 C 8.357984 6.825599 6.590677 6.593847 6.867440 25 C 7.381000 5.626826 5.335143 5.232167 5.557864 26 C 3.298513 2.514215 1.523578 2.534635 2.995326 27 C 3.715541 3.581480 2.532380 3.619859 3.661986 28 C 4.379193 4.721706 3.806811 4.767106 4.655394 29 C 4.687713 5.080768 4.350507 5.121816 5.094900 30 C 4.358259 4.392346 3.848281 4.420286 4.636208 31 C 3.667636 3.108357 2.562043 3.123455 3.614982 32 H 3.129842 4.455190 5.212031 6.625423 7.624775 33 H 1.081178 2.857385 3.579655 4.861535 5.901359 34 H 4.378964 2.657121 1.921961 2.475972 3.068859 35 H 4.904643 2.737497 2.167646 1.093602 2.154212 36 H 8.124711 5.740390 5.871776 4.948579 5.669386 37 H 8.619710 6.560831 6.817929 6.309393 7.041054 38 H 10.091702 8.347266 8.553594 8.271850 8.857517 39 H 8.604016 7.281110 6.931216 7.069758 7.210101 40 H 6.826518 5.136081 4.615962 4.607001 4.786426 41 H 4.003454 3.821817 2.723782 3.860114 3.813779 42 H 5.520010 6.128684 5.434352 6.172797 6.059307 43 H 5.007387 5.073219 4.697539 5.095314 5.349519 44 H 2.723467 1.091316 2.188169 2.813053 4.223481 45 H 3.300827 1.091453 2.176489 2.731045 4.174187 46 H 6.060770 4.218439 2.781334 2.167862 1.092443 47 H 6.834325 4.708121 3.511275 2.170684 1.092973 48 H 5.862043 4.237242 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735481 6.607680 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719644 3.026246 2.501490 3.716134 1.402242 22 C 5.975444 4.403588 3.772379 2.451178 2.423296 23 C 6.322856 5.203691 4.267625 1.428957 2.798838 24 C 5.540657 4.941974 3.762319 2.451604 2.423591 25 C 4.157490 3.762155 2.485095 3.717191 1.401621 26 C 3.860761 6.240899 5.750921 10.286363 6.758526 27 C 4.869057 7.231766 6.548129 10.520070 7.364668 28 C 6.123421 8.524276 7.900751 11.855019 8.744370 29 C 6.573608 8.983662 8.547366 12.904732 9.541987 30 C 5.868580 8.213062 7.959340 12.724442 9.089802 31 C 4.527046 6.851257 6.606909 11.483765 7.761480 32 H 6.758532 7.930714 7.043820 8.882590 7.136759 33 H 5.722538 7.619963 7.213241 11.281430 8.075560 34 H 2.430956 4.179086 3.163856 7.097582 3.775254 35 H 2.118737 4.261010 4.330079 9.797715 5.699552 36 H 3.489918 1.080586 2.214890 6.603706 2.938924 37 H 4.826186 2.738208 2.728271 4.581821 2.162382 38 H 6.863468 5.067059 4.646696 2.673227 3.406842 39 H 6.182876 5.881434 4.632026 2.674418 3.407154 40 H 3.778454 4.032856 2.685236 4.591847 2.151397 41 H 4.886262 7.128789 6.269240 9.755599 6.899046 42 H 7.638088 10.050613 9.624049 13.922549 10.612539 43 H 6.513909 8.773875 8.661447 13.618662 9.866636 44 H 3.379840 5.135998 5.003897 9.876004 6.124079 45 H 2.551911 3.918836 3.530729 8.121781 4.475401 46 H 2.763979 4.793456 4.183916 8.566037 5.079269 47 H 2.689683 4.480806 4.392783 9.428151 5.578143 48 H 3.434282 5.703984 5.399763 10.234438 6.521948 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426822 1.400862 0.000000 25 C 2.414528 2.788912 2.410298 1.385654 0.000000 26 C 8.032246 9.073195 9.026368 7.917272 6.706585 27 C 8.697552 9.605099 9.358694 8.136146 7.051332 28 C 10.080346 10.988210 10.717689 9.473458 8.413024 29 C 10.841522 11.849039 11.704908 10.515441 9.373690 30 C 10.323877 11.431267 11.449934 10.355112 9.124465 31 C 8.970078 10.101223 10.181090 9.138488 7.876138 32 H 7.917234 8.365088 8.089113 7.319524 6.812179 33 H 9.096722 10.059799 10.113535 9.206228 8.149360 34 H 5.106740 6.000208 5.844638 4.726418 3.533590 35 H 6.800752 8.070076 8.397957 7.541053 6.166346 36 H 2.928519 4.248984 5.272021 5.286247 4.290059 37 H 1.085087 2.132821 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158354 3.409018 3.873519 39 H 3.873716 3.409324 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394010 2.142933 1.084233 41 H 8.249601 9.042499 8.664809 7.390223 6.406719 42 H 11.918934 12.915461 12.742526 11.532541 10.412700 43 H 11.054211 12.213809 12.315567 11.266714 10.003451 44 H 7.090855 8.248149 8.557971 7.779327 6.543236 45 H 5.418957 6.518610 6.814162 6.092894 4.902407 46 H 6.434520 7.421077 7.300054 6.144436 4.914846 47 H 6.773551 7.929201 8.084591 7.121574 5.810536 48 H 7.826556 8.928639 8.928149 7.816271 6.534869 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395957 2.380279 2.723385 2.395500 1.384939 32 H 5.626311 5.611802 6.434424 7.199641 7.211712 33 H 3.139099 3.651135 4.059756 4.058450 3.593009 34 H 3.193686 3.609097 4.993778 5.875526 5.632160 35 H 2.761126 4.038796 4.995882 5.052049 4.099009 36 H 7.294958 8.307920 9.595262 10.023948 9.208582 37 H 8.336526 9.142941 10.512581 11.159996 10.517933 38 H 10.052524 10.629921 12.015180 12.846573 12.382705 39 H 8.139605 8.173576 9.456791 10.591374 10.572987 40 H 5.885296 6.113573 7.452937 8.462791 8.305590 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411440 3.870182 3.380227 2.164331 1.084430 44 H 2.738362 3.986808 4.924686 4.980569 4.046575 45 H 3.459716 4.486824 5.711446 6.134234 5.429872 46 H 3.321292 3.651947 4.734081 5.439960 5.222888 47 H 4.004647 4.723698 5.636632 5.958199 5.404405 48 H 2.663040 3.187350 3.924802 4.234175 3.847353 31 32 33 34 35 31 C 0.000000 32 H 6.474737 0.000000 33 H 3.096641 4.161173 0.000000 34 H 4.431781 5.006262 4.955059 0.000000 35 H 2.827929 7.117711 4.774110 3.479570 0.000000 36 H 7.848877 8.734546 8.544517 5.221370 5.204331 37 H 9.140934 8.379637 9.278438 5.636655 6.814504 38 H 11.036708 9.124258 10.903832 7.024768 8.939322 39 H 9.433597 7.367280 9.477108 5.013448 8.079080 40 H 7.116495 6.442497 7.555975 2.745168 5.623866 41 H 3.368759 5.269161 4.209915 3.169421 4.519594 42 H 3.389588 7.981363 4.825464 6.929591 6.059129 43 H 2.135596 8.002027 4.102810 6.553201 4.570973 44 H 2.802976 5.152989 2.684236 3.639716 2.561259 45 H 4.102921 4.594125 3.789910 2.552692 3.023438 46 H 4.246934 7.399135 6.235511 2.645292 3.062039 47 H 4.425975 8.583117 6.822669 3.878723 2.513591 48 H 3.064514 7.871963 5.722038 3.742021 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306241 0.000000 38 H 4.708677 2.457353 0.000000 39 H 6.300846 4.958543 4.304358 0.000000 40 H 4.762380 4.299319 4.957738 2.473261 0.000000 41 H 8.205808 8.805903 10.089069 7.325671 5.423853 42 H 11.086977 12.243177 13.918263 11.567072 9.481689 43 H 9.720079 11.164948 13.133951 11.536923 9.226434 44 H 6.026932 7.105300 9.057718 8.292729 6.097800 45 H 4.824243 5.524311 7.339414 6.662773 4.587165 46 H 5.804910 6.869981 8.446137 6.371972 4.036491 47 H 5.371501 6.958570 8.857944 7.541252 5.154879 48 H 6.700665 8.106389 9.918053 8.081847 5.697027 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953017 2.522813 0.000000 44 H 4.472758 5.980395 4.525143 0.000000 45 H 4.562841 7.193157 6.080593 1.772827 0.000000 46 H 3.490852 6.395500 6.058335 4.762405 4.401566 47 H 4.892012 6.872575 5.984580 4.908073 4.821360 48 H 3.550090 5.131428 4.545189 4.413757 4.734835 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305668 0.0724291 0.0656209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9869672742 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= 0.000015 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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 738. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2269 259. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 738. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3638 725. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 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 -0.000000089 0.000000068 -0.000000185 2 9 0.000000238 0.000000695 0.000000408 3 9 0.000000137 0.000000835 0.000000155 4 8 0.000000028 0.000000156 -0.000000005 5 7 0.000000340 -0.000000005 0.000000558 6 7 0.000000126 -0.000000176 0.000000351 7 7 0.000000509 -0.000000002 0.000000776 8 7 -0.000000174 -0.000000107 -0.000000195 9 7 -0.000000481 -0.000001468 -0.000000829 10 6 0.000000253 -0.000000259 0.000000716 11 6 0.000000255 0.000000019 0.000000708 12 6 0.000000086 0.000000115 0.000000379 13 6 -0.000000019 0.000000265 0.000000038 14 6 -0.000000022 0.000000386 -0.000000079 15 6 -0.000000067 0.000000523 -0.000000283 16 6 0.000000073 0.000000062 -0.000000023 17 6 -0.000000153 -0.000000318 -0.000000153 18 6 -0.000000058 -0.000000248 -0.000000514 19 6 -0.000000177 -0.000001427 -0.000000505 20 6 -0.000000201 -0.000000610 -0.000000361 21 6 -0.000000223 -0.000000826 -0.000000384 22 6 -0.000000405 -0.000001024 -0.000000479 23 6 -0.000000367 -0.000001021 -0.000000698 24 6 -0.000000239 -0.000000820 -0.000000622 25 6 -0.000000296 -0.000000552 -0.000000494 26 6 0.000000100 0.000000526 0.000000228 27 6 0.000000057 0.000000601 0.000000164 28 6 0.000000142 0.000000795 0.000000288 29 6 0.000000214 0.000001011 0.000000349 30 6 0.000000220 0.000000980 0.000000415 31 6 0.000000219 0.000000691 0.000000422 32 1 0.000000281 -0.000000422 0.000000635 33 1 0.000000351 0.000000324 0.000000718 34 1 -0.000000050 -0.000000053 -0.000000063 35 1 0.000000036 0.000000445 0.000000071 36 1 -0.000000180 -0.000000381 -0.000000298 37 1 -0.000000194 -0.000000849 -0.000000338 38 1 -0.000000289 -0.000001265 -0.000000499 39 1 -0.000000305 -0.000000818 -0.000000638 40 1 -0.000000214 -0.000000388 -0.000000455 41 1 0.000000047 0.000000419 0.000000020 42 1 0.000000240 0.000001191 0.000000422 43 1 0.000000296 0.000001114 0.000000528 44 1 0.000000212 0.000000236 0.000000476 45 1 0.000000168 -0.000000104 0.000000255 46 1 -0.000000179 0.000000402 -0.000000386 47 1 -0.000000170 0.000000563 -0.000000388 48 1 -0.000000075 0.000000721 -0.000000203 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001468 RMS 0.000000481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000207 RMS 0.000000044 Search for a local minimum. Step number 109 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 21 109 DE= 2.46D-11 DEPred=-8.11D-12 R=-3.03D+00 Trust test=-3.03D+00 RLast= 6.39D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 Eigenvalues --- 0.00203 0.00316 0.00332 0.00408 0.00675 Eigenvalues --- 0.00851 0.00950 0.01319 0.01475 0.01654 Eigenvalues --- 0.01805 0.01913 0.02033 0.02071 0.02078 Eigenvalues --- 0.02139 0.02147 0.02168 0.02184 0.02194 Eigenvalues --- 0.02203 0.02211 0.02219 0.02236 0.02241 Eigenvalues --- 0.02261 0.02267 0.02284 0.02294 0.02396 Eigenvalues --- 0.02447 0.02500 0.03194 0.04547 0.04785 Eigenvalues --- 0.04848 0.05058 0.05428 0.05537 0.05595 Eigenvalues --- 0.05775 0.05922 0.06444 0.06692 0.07392 Eigenvalues --- 0.07434 0.08506 0.08647 0.09827 0.12713 Eigenvalues --- 0.14899 0.15365 0.15775 0.15902 0.15959 Eigenvalues --- 0.15991 0.16001 0.16002 0.16009 0.16019 Eigenvalues --- 0.16026 0.16087 0.16136 0.16954 0.17992 Eigenvalues --- 0.19076 0.19486 0.20813 0.21543 0.22084 Eigenvalues --- 0.22174 0.22861 0.23079 0.23491 0.23796 Eigenvalues --- 0.24235 0.24538 0.24803 0.24902 0.25011 Eigenvalues --- 0.25112 0.25392 0.25752 0.26231 0.26710 Eigenvalues --- 0.27487 0.28567 0.29546 0.29940 0.30753 Eigenvalues --- 0.32672 0.33514 0.34461 0.34495 0.34549 Eigenvalues --- 0.34676 0.34713 0.34786 0.35059 0.35349 Eigenvalues --- 0.35419 0.35446 0.35480 0.35497 0.35554 Eigenvalues --- 0.35677 0.35907 0.35992 0.36439 0.36918 Eigenvalues --- 0.39732 0.40907 0.41526 0.42257 0.42527 Eigenvalues --- 0.42973 0.43943 0.45500 0.45712 0.46786 Eigenvalues --- 0.46905 0.46966 0.47340 0.47697 0.47832 Eigenvalues --- 0.48076 0.48723 0.49312 0.51509 0.51776 Eigenvalues --- 0.52870 0.54147 0.54339 0.56722 0.59577 Eigenvalues --- 0.62385 0.67946 1.26601 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-4.34536027D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.02857263D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002951 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 0.00000 0.00000 -0.00000 -0.00000 3.27903 R2 3.23777 0.00000 0.00000 0.00000 0.00000 3.23777 R3 2.55707 -0.00000 0.00000 -0.00000 -0.00000 2.55707 R4 2.53667 0.00000 0.00000 0.00000 0.00000 2.53667 R5 2.64916 0.00000 0.00000 0.00000 0.00000 2.64916 R6 1.84578 0.00000 0.00000 -0.00000 -0.00000 1.84578 R7 2.54818 -0.00000 0.00000 -0.00000 -0.00000 2.54818 R8 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R9 2.72919 0.00000 0.00000 0.00000 0.00000 2.72919 R10 2.49586 -0.00000 0.00000 0.00000 0.00000 2.49586 R11 2.56472 -0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49618 0.00000 0.00000 0.00000 0.00000 2.49618 R13 2.46433 -0.00000 0.00000 -0.00000 -0.00000 2.46433 R14 2.60306 -0.00000 0.00000 -0.00000 -0.00000 2.60306 R15 2.19649 -0.00000 0.00000 0.00000 0.00000 2.19649 R16 2.04433 -0.00000 0.00000 0.00000 0.00000 2.04433 R17 2.04313 0.00000 0.00000 -0.00000 -0.00000 2.04313 R18 2.93360 -0.00000 0.00000 0.00000 0.00000 2.93360 R19 2.06229 0.00000 0.00000 -0.00000 -0.00000 2.06229 R20 2.06255 -0.00000 0.00000 -0.00000 -0.00000 2.06255 R21 2.95554 -0.00000 0.00000 -0.00000 -0.00000 2.95554 R22 2.87914 -0.00000 0.00000 -0.00000 -0.00000 2.87914 R23 2.89676 -0.00000 0.00000 0.00000 0.00000 2.89677 R24 2.84058 -0.00000 0.00000 0.00000 0.00000 2.84058 R25 2.06661 -0.00000 0.00000 0.00000 0.00000 2.06661 R26 2.06442 -0.00000 0.00000 -0.00000 -0.00000 2.06442 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06500 -0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59094 0.00000 0.00000 0.00000 0.00000 2.59095 R30 2.04201 0.00000 0.00000 -0.00000 -0.00000 2.04201 R31 2.77577 0.00000 0.00000 0.00000 0.00000 2.77577 R32 2.70034 0.00000 0.00000 0.00000 0.00000 2.70034 R33 2.64985 0.00000 0.00000 0.00000 0.00000 2.64985 R34 2.64868 -0.00000 0.00000 -0.00000 -0.00000 2.64868 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05052 -0.00000 0.00000 -0.00000 -0.00000 2.05052 R37 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64725 0.00000 0.00000 -0.00000 -0.00000 2.64725 R40 2.61851 0.00000 0.00000 0.00000 0.00000 2.61851 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 2.63625 -0.00000 0.00000 0.00000 0.00000 2.63625 R44 2.63798 -0.00000 0.00000 -0.00000 -0.00000 2.63798 R45 2.61936 -0.00000 0.00000 -0.00000 -0.00000 2.61936 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61876 0.00000 0.00000 0.00000 0.00000 2.61876 R48 2.62818 0.00000 0.00000 -0.00000 -0.00000 2.62818 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61715 0.00000 0.00000 0.00000 0.00000 2.61716 R51 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56465 -0.00000 0.00000 -0.00000 -0.00000 1.56465 A2 1.85758 0.00000 0.00000 -0.00000 -0.00000 1.85758 A3 1.91396 -0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.11036 -0.00000 0.00000 -0.00000 -0.00000 2.11036 A5 2.25826 0.00000 0.00000 0.00000 0.00000 2.25826 A6 1.78747 0.00000 0.00000 0.00000 0.00000 1.78747 A7 1.78454 -0.00000 0.00000 0.00000 0.00000 1.78454 A8 1.96018 -0.00000 0.00000 0.00000 0.00000 1.96018 A9 2.01053 -0.00000 0.00000 -0.00000 -0.00000 2.01053 A10 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A11 2.15121 -0.00000 0.00000 0.00000 0.00000 2.15121 A12 1.92827 0.00000 0.00000 -0.00000 -0.00000 1.92827 A13 2.14580 0.00000 0.00000 -0.00000 -0.00000 2.14580 A14 2.20906 -0.00000 0.00000 0.00000 0.00000 2.20906 A15 1.96613 -0.00000 0.00000 -0.00000 -0.00000 1.96613 A16 1.90001 0.00000 0.00000 0.00000 0.00000 1.90001 A17 1.85811 0.00000 0.00000 -0.00000 -0.00000 1.85811 A18 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A19 1.91261 0.00000 0.00000 -0.00000 -0.00000 1.91261 A20 1.89580 -0.00000 0.00000 0.00000 0.00000 1.89580 A21 1.91772 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000175 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.814868D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963931 7.975229 6.692537 2 9 0 -2.001260 10.812202 2.800649 3 9 0 2.380779 9.369799 -0.041617 4 8 0 1.081693 8.427958 4.472776 5 7 0 1.113069 11.199949 5.092887 6 7 0 2.115475 10.928005 5.952836 7 7 0 2.702510 12.609279 4.559572 8 7 0 -0.488440 7.381195 6.490051 9 7 0 3.763522 4.213872 11.973995 10 6 0 3.041959 11.797868 5.593185 11 6 0 1.480447 12.199203 4.271072 12 6 0 -0.110825 10.433503 5.113686 13 6 0 -0.055748 9.193713 4.181043 14 6 0 -1.351873 8.340599 4.376924 15 6 0 -1.362358 7.116082 3.454842 16 6 0 -1.474213 7.892845 5.806633 17 6 0 -2.183562 7.277731 8.049042 18 6 0 -0.863940 7.032998 7.768804 19 6 0 2.979742 4.694537 11.262895 20 6 0 0.123598 6.439556 8.679950 21 6 0 -0.114785 6.363627 10.059692 22 6 0 0.815681 5.790139 10.909668 23 6 0 2.015254 5.284747 10.389204 24 6 0 2.268891 5.362462 9.013688 25 6 0 1.328776 5.935291 8.172207 26 6 0 0.065412 9.648017 2.731832 27 6 0 1.181921 9.294124 1.974000 28 6 0 1.294458 9.726215 0.661783 29 6 0 0.328211 10.510797 0.052512 30 6 0 -0.790366 10.871021 0.796337 31 6 0 -0.900858 10.438659 2.107410 32 1 0 3.995477 11.851797 6.101330 33 1 0 0.834219 12.593213 3.499002 34 1 0 0.907116 7.988424 5.327387 35 1 0 -2.211778 8.973389 4.140059 36 1 0 -2.733607 7.070131 8.955695 37 1 0 -1.028500 6.771409 10.479517 38 1 0 0.624258 5.738231 11.976017 39 1 0 3.197581 4.971672 8.611808 40 1 0 1.519929 5.989541 7.106337 41 1 0 1.956946 8.682323 2.418505 42 1 0 0.450726 10.829920 -0.976329 43 1 0 -1.578967 11.482785 0.372262 44 1 0 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6.330194 9.522012 4.977408 5.915271 18 C 2.540889 6.344955 8.774481 4.073721 5.332222 19 C 8.184031 11.569175 12.247809 7.977890 9.158267 20 C 3.980068 7.628973 9.473485 4.750999 6.042137 21 C 4.696023 8.720225 10.830575 6.075085 7.040369 22 C 6.069949 9.945474 11.627301 6.961495 7.949178 23 C 6.759906 10.211333 11.208179 6.764276 7.990903 24 C 6.292593 9.302457 9.903021 5.605942 7.126350 25 C 4.977762 7.982922 8.964901 4.467687 6.102898 26 C 5.259498 2.373014 3.623582 2.356324 3.013414 27 C 6.418112 3.622230 2.346423 2.646540 3.655731 28 C 7.587478 4.076257 1.342347 4.031676 4.673273 29 C 7.833086 3.615181 2.350270 4.944157 5.147457 30 C 6.919188 2.342432 3.607214 4.794723 4.710796 31 C 5.598942 1.353145 4.065700 3.683529 3.680834 32 H 7.988158 6.923591 6.819337 4.781736 3.122521 33 H 6.778671 3.420473 5.031722 4.284721 2.135277 34 H 4.104731 4.776691 5.736383 0.976743 3.226655 35 H 2.842041 2.284638 6.223756 3.354870 4.113400 36 H 2.448293 7.240443 10.601747 6.041255 6.839122 37 H 4.419988 8.731511 11.360857 6.578602 7.294797 38 H 6.767158 10.808603 12.676639 7.983890 8.800385 39 H 7.118230 9.742141 9.741276 5.792623 7.451137 40 H 4.921300 7.361779 7.953644 3.615739 5.600703 41 H 6.556093 4.511077 2.589297 2.247398 3.768672 42 H 8.866828 4.503122 2.594368 5.988346 6.116453 43 H 7.359820 2.554423 4.507282 5.764140 5.441632 44 H 4.149910 2.310156 6.143989 3.358791 2.072648 45 H 3.491411 3.838468 6.765823 2.722264 2.042161 46 H 4.205774 4.649471 5.472872 2.618300 5.172281 47 H 3.463358 4.388215 6.570835 3.938016 5.954072 48 H 4.608647 3.470421 4.877690 3.354518 5.254030 6 7 8 9 10 6 N 0.000000 7 N 2.261078 0.000000 8 N 4.432700 6.421976 0.000000 9 N 9.167879 11.250879 7.627894 0.000000 10 C 1.320751 1.357191 5.724953 9.937424 0.000000 11 C 2.201712 1.320922 5.658055 11.327531 2.085035 12 C 2.430045 3.599430 3.369505 10.037840 3.468639 13 C 3.295637 4.406514 2.967146 10.005785 4.286205 14 C 4.604418 5.890077 2.476141 10.045528 5.721691 15 C 5.732892 6.922340 3.169623 10.357289 6.774189 16 C 4.703130 6.422221 1.304069 8.888480 5.974159 17 C 6.016669 8.029664 2.305341 7.756307 7.332731 18 C 5.229315 7.356198 1.377481 6.858900 6.534015 19 C 8.234064 10.375670 6.482782 1.162331 9.088828 20 C 5.617018 7.854538 2.461083 5.390126 6.837869 21 C 6.532525 8.786162 3.730604 4.829831 7.710104 22 C 7.256536 9.507076 4.874957 3.508159 8.325509 23 C 7.178981 9.386463 5.085959 2.591289 8.153322 24 C 6.353552 8.517249 4.248165 3.509501 7.328842 25 C 5.520117 7.712353 2.867501 4.831652 6.629944 26 C 4.026909 4.366234 4.423737 11.341232 4.655001 27 C 4.401389 4.470753 5.181131 11.509714 4.777759 28 C 5.487587 5.048508 6.530433 12.823742 5.627098 29 C 6.179175 5.509494 7.204390 13.913101 6.302384 30 C 5.919175 5.420670 6.684940 13.783888 6.209308 31 C 4.911723 4.869184 5.359638 12.563993 5.435428 32 H 2.099965 2.150013 6.343729 9.637422 1.081812 33 H 3.230454 2.148390 6.153124 12.272721 3.145201 34 H 3.239206 5.016501 1.915226 8.159883 4.374936 35 H 5.082500 6.127472 3.320759 10.942019 6.139300 36 H 6.885778 8.919609 3.349169 7.712395 8.186276 37 H 6.903094 9.113007 4.071774 5.633643 8.106180 38 H 8.089264 10.321535 5.833802 3.489793 9.127158 39 H 6.612034 8.660182 4.888191 3.492685 7.465471 40 H 5.106238 7.190650 2.519932 5.646309 6.192162 41 H 4.190431 4.534426 4.924462 10.702250 4.578479 42 H 7.127015 6.235612 8.277836 14.915013 7.128108 43 H 6.715616 6.093735 7.445780 14.696241 6.979275 44 H 3.257738 3.958143 4.082530 10.968943 4.115928 45 H 2.515373 4.185040 2.759196 9.212359 3.745350 46 H 5.631219 6.950420 2.986338 9.629694 6.655988 47 H 6.631676 7.912923 3.468301 10.537656 7.735496 48 H 6.078914 6.931771 4.176436 11.319073 6.977643 11 12 13 14 15 11 C 0.000000 12 C 2.521872 0.000000 13 C 3.376532 1.552397 0.000000 14 C 4.787699 2.542295 1.564005 0.000000 15 C 5.880977 3.914509 2.559521 1.532902 0.000000 16 C 5.443591 2.965459 2.519294 1.503169 2.479272 17 C 7.205478 4.782411 4.812483 3.912268 4.669816 18 C 6.664830 4.379529 4.265430 3.667799 4.343454 19 C 10.365977 8.961033 8.922410 8.914777 9.256533 20 C 7.379212 5.359553 5.278039 4.930213 5.474258 21 C 8.372983 6.405224 6.524675 6.142692 6.763629 22 C 9.251430 7.484160 7.590658 7.340291 7.878858 23 C 9.248095 7.672092 7.623013 7.538122 7.927637 24 C 8.357935 6.825579 6.590666 6.593846 6.867454 25 C 7.380952 5.626804 5.335129 5.232166 5.557877 26 C 3.298505 2.514215 1.523577 2.534633 2.995324 27 C 3.715527 3.581481 2.532380 3.619857 3.661982 28 C 4.379182 4.721707 3.806811 4.767103 4.655389 29 C 4.687709 5.080768 4.350507 5.121814 5.094896 30 C 4.358261 4.392345 3.848280 4.420286 4.636204 31 C 3.667637 3.108355 2.562042 3.123454 3.614980 32 H 3.129842 4.455190 5.212037 6.625423 7.624781 33 H 1.081178 2.857386 3.579640 4.861529 5.901344 34 H 4.378946 2.657120 1.921960 2.475972 3.068863 35 H 4.904647 2.737496 2.167646 1.093602 2.154212 36 H 8.124735 5.740408 5.871782 4.948577 5.669375 37 H 8.619776 6.560885 6.817959 6.309403 7.041045 38 H 10.091748 8.347306 8.553617 8.271857 8.857513 39 H 8.603938 7.281073 6.931194 7.069755 7.210120 40 H 6.826433 5.136032 4.615931 4.606996 4.786448 41 H 4.003436 3.821820 2.723783 3.860112 3.813775 42 H 5.520007 6.128684 5.434352 6.172795 6.059302 43 H 5.007393 5.073217 4.697539 5.095314 5.349516 44 H 2.723475 1.091316 2.188170 2.813057 4.223484 45 H 3.300829 1.091452 2.176488 2.731042 4.174186 46 H 6.060759 4.218442 2.781336 2.167863 1.092443 47 H 6.834319 4.708121 3.511274 2.170683 1.092973 48 H 5.862034 4.237242 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735482 6.607681 5.696574 0.000000 20 C 3.594579 2.534476 1.468873 4.227796 0.000000 21 C 4.719647 3.026242 2.501491 3.716134 1.402242 22 C 5.975446 4.403586 3.772379 2.451178 2.423296 23 C 6.322857 5.203691 4.267626 1.428957 2.798839 24 C 5.540656 4.941977 3.762320 2.451604 2.423591 25 C 4.157489 3.762159 2.485095 3.717191 1.401621 26 C 3.860761 6.240903 5.750923 10.286366 6.758529 27 C 4.869056 7.231767 6.548129 10.520072 7.364670 28 C 6.123419 8.524277 7.900751 11.855022 8.744372 29 C 6.573607 8.983664 8.547367 12.904735 9.541989 30 C 5.868580 8.213066 7.959343 12.724445 9.089805 31 C 4.527047 6.851262 6.606912 11.483767 7.761483 32 H 6.758525 7.930712 7.043808 8.882558 7.136741 33 H 5.722541 7.619988 7.213248 11.281417 8.075561 34 H 2.430955 4.179089 3.163858 7.097586 3.775257 35 H 2.118737 4.261009 4.330079 9.797716 5.699552 36 H 3.489917 1.080586 2.214891 6.603709 2.938925 37 H 4.826192 2.738200 2.728272 4.581820 2.162382 38 H 6.863472 5.067055 4.646697 2.673227 3.406843 39 H 6.182874 5.881438 4.632027 2.674419 3.407154 40 H 3.778450 4.032862 2.685237 4.591847 2.151397 41 H 4.886260 7.128789 6.269240 9.755602 6.899047 42 H 7.638087 10.050614 9.624049 13.922552 10.612541 43 H 6.513911 8.773880 8.661450 13.618665 9.866639 44 H 3.379850 5.136021 5.003910 9.876009 6.124089 45 H 2.551913 3.918854 3.530739 8.121785 4.475410 46 H 2.763978 4.793446 4.183914 8.566047 5.079272 47 H 2.689682 4.480792 4.392781 9.428161 5.578145 48 H 3.434282 5.703977 5.399762 10.234446 6.521951 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426822 1.400862 0.000000 25 C 2.414528 2.788911 2.410298 1.385655 0.000000 26 C 8.032262 9.073209 9.026371 7.917261 6.706572 27 C 8.697568 9.605113 9.358697 8.136134 7.051318 28 C 10.080361 10.988224 10.717691 9.473446 8.413011 29 C 10.841537 11.849053 11.704910 10.515430 9.373678 30 C 10.323893 11.431281 11.449937 10.355102 9.124453 31 C 8.970095 10.101237 10.181092 9.138477 7.876126 32 H 7.917254 8.365101 8.089085 7.319454 6.812112 33 H 9.096758 10.059827 10.113526 9.206183 8.149316 34 H 5.106756 6.000223 5.844641 4.726407 3.533575 35 H 6.800757 8.070080 8.397958 7.541051 6.166343 36 H 2.928513 4.248980 5.272023 5.286254 4.290067 37 H 1.085087 2.132820 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158354 3.409018 3.873519 39 H 3.873716 3.409325 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394009 2.142933 1.084233 41 H 8.249616 9.042513 8.664812 7.390211 6.406705 42 H 11.918949 12.915475 12.742529 11.532531 10.412688 43 H 11.054227 12.213824 12.315569 11.266704 10.003440 44 H 7.090890 8.248178 8.557978 7.779311 6.543218 45 H 5.418993 6.518639 6.814167 6.092875 4.902384 46 H 6.434516 7.421075 7.300062 6.144453 4.914863 47 H 6.773540 7.929194 8.084599 7.121596 5.810558 48 H 7.826554 8.928639 8.928155 7.816283 6.534880 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395956 2.380279 2.723385 2.395500 1.384939 32 H 5.626329 5.611831 6.434460 7.199675 7.211738 33 H 3.139075 3.651098 4.059718 4.058423 3.592995 34 H 3.193685 3.609096 4.993778 5.875526 5.632160 35 H 2.761127 4.038797 4.995883 5.052050 4.099011 36 H 7.294962 8.307922 9.595263 10.023950 9.208586 37 H 8.336555 9.142968 10.512607 11.160023 10.517960 38 H 10.052547 10.629943 12.015202 12.846595 12.382727 39 H 8.139583 8.173553 9.456768 10.591352 10.572967 40 H 5.885267 6.113542 7.452909 8.462765 8.305565 41 H 2.146774 1.082843 2.148179 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164334 43 H 3.411440 3.870182 3.380227 2.164331 1.084429 44 H 2.738362 3.986808 4.924684 4.980567 4.046572 45 H 3.459715 4.486825 5.711446 6.134234 5.429870 46 H 3.321291 3.651944 4.734077 5.439956 5.222886 47 H 4.004645 4.723694 5.636626 5.958193 5.404401 48 H 2.663037 3.187345 3.924796 4.234169 3.847349 31 32 33 34 35 31 C 0.000000 32 H 6.474755 0.000000 33 H 3.096630 4.161173 0.000000 34 H 4.431780 5.006257 4.955036 0.000000 35 H 2.827931 7.117713 4.774115 3.479570 0.000000 36 H 7.848883 8.734546 8.544548 5.221373 5.204329 37 H 9.140963 8.379690 9.278508 5.636681 6.814513 38 H 11.036730 9.124295 10.903882 7.024788 8.939328 39 H 9.433576 7.367174 9.477033 5.013426 8.079075 40 H 7.116470 6.442393 7.555895 2.745130 5.623860 41 H 3.368759 5.269191 4.209875 3.169421 4.519594 42 H 3.389588 7.981400 4.825438 6.929591 6.059131 43 H 2.135596 8.002051 4.102806 6.553201 4.570976 44 H 2.802973 5.152987 2.684251 3.639717 2.561263 45 H 4.102918 4.594117 3.789917 2.552692 3.023433 46 H 4.246933 7.399144 6.235491 2.645299 3.062039 47 H 4.425972 8.583121 6.822658 3.878728 2.513588 48 H 3.064511 7.871974 5.722019 3.742025 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306222 0.000000 38 H 4.708669 2.457352 0.000000 39 H 6.300856 4.958543 4.304358 0.000000 40 H 4.762391 4.299320 4.957737 2.473260 0.000000 41 H 8.205809 8.805929 10.089091 7.325647 5.423820 42 H 11.086978 12.243203 13.918285 11.567050 9.481664 43 H 9.720084 11.164976 13.133973 11.536903 9.226411 44 H 6.026956 7.105357 9.057760 8.292696 6.097759 45 H 4.824263 5.524370 7.339456 6.662736 4.587115 46 H 5.804898 6.869971 8.446132 6.371996 4.036520 47 H 5.371485 6.958548 8.857929 7.541284 5.154919 48 H 6.700655 8.106384 9.918050 8.081863 5.697045 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953017 2.522812 0.000000 44 H 4.472759 5.980392 4.525139 0.000000 45 H 4.562844 7.193157 6.080590 1.772827 0.000000 46 H 3.490849 6.395495 6.058333 4.762410 4.401569 47 H 4.892008 6.872568 5.984576 4.908076 4.821358 48 H 3.550086 5.131421 4.545185 4.413758 4.734833 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774718 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305668 0.0724292 0.0656208 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9868512172 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= -0.000023 -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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 542. Iteration 1 A*A^-1 deviation from orthogonality is 1.55D-15 for 2269 259. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 3105. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 2856 2396. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 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 0.000000013 -0.000000021 0.000000101 2 9 0.000000184 0.000000696 0.000000383 3 9 0.000000068 0.000000884 0.000000190 4 8 0.000000034 0.000000128 -0.000000313 5 7 -0.000000052 -0.000000092 0.000000454 6 7 0.000000331 -0.000000173 0.000000791 7 7 0.000000157 -0.000000078 0.000000789 8 7 -0.000000037 -0.000000076 -0.000000381 9 7 -0.000000449 -0.000001490 -0.000000810 10 6 0.000000300 -0.000000386 0.000000377 11 6 0.000000460 0.000000283 0.000000753 12 6 0.000000469 0.000000037 0.000000219 13 6 0.000000245 0.000000444 0.000000242 14 6 0.000000050 0.000000103 -0.000000038 15 6 -0.000000182 0.000000540 -0.000000214 16 6 -0.000000270 0.000000093 -0.000000251 17 6 -0.000000139 -0.000000112 -0.000000475 18 6 -0.000000280 -0.000000507 0.000000188 19 6 -0.000000357 -0.000001314 -0.000000698 20 6 -0.000000197 -0.000000522 -0.000000447 21 6 -0.000000234 -0.000000799 -0.000000557 22 6 -0.000000162 -0.000001070 -0.000000559 23 6 -0.000000371 -0.000001054 -0.000000464 24 6 -0.000000427 -0.000000785 -0.000000661 25 6 -0.000000208 -0.000000608 -0.000000420 26 6 0.000000205 0.000000510 0.000000140 27 6 0.000000164 0.000000513 0.000000137 28 6 0.000000080 0.000000844 0.000000129 29 6 0.000000289 0.000000997 0.000000392 30 6 0.000000249 0.000000932 0.000000502 31 6 0.000000050 0.000000833 0.000000152 32 1 0.000000253 -0.000000438 0.000000653 33 1 0.000000360 0.000000358 0.000000796 34 1 -0.000000103 -0.000000117 0.000000172 35 1 0.000000088 0.000000535 0.000000058 36 1 -0.000000107 -0.000000422 -0.000000289 37 1 -0.000000178 -0.000000793 -0.000000319 38 1 -0.000000277 -0.000001225 -0.000000510 39 1 -0.000000320 -0.000000860 -0.000000613 40 1 -0.000000229 -0.000000445 -0.000000479 41 1 0.000000003 0.000000451 0.000000096 42 1 0.000000262 0.000001180 0.000000450 43 1 0.000000280 0.000001111 0.000000540 44 1 0.000000235 0.000000224 0.000000457 45 1 0.000000067 -0.000000012 0.000000380 46 1 -0.000000117 0.000000444 -0.000000382 47 1 -0.000000141 0.000000548 -0.000000416 48 1 -0.000000059 0.000000713 -0.000000245 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001490 RMS 0.000000489 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 0.000000067 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=-1.81D-11 R= 2.00D-01 Trust test= 2.00D-01 RLast= 9.41D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 Eigenvalues --- 0.00211 0.00298 0.00323 0.00404 0.00696 Eigenvalues --- 0.00851 0.00957 0.01336 0.01462 0.01653 Eigenvalues --- 0.01805 0.01914 0.02035 0.02071 0.02078 Eigenvalues --- 0.02139 0.02150 0.02170 0.02184 0.02194 Eigenvalues --- 0.02203 0.02211 0.02219 0.02236 0.02241 Eigenvalues --- 0.02261 0.02268 0.02282 0.02295 0.02403 Eigenvalues --- 0.02446 0.02500 0.03200 0.04551 0.04779 Eigenvalues --- 0.04879 0.05049 0.05444 0.05544 0.05598 Eigenvalues --- 0.05779 0.05925 0.06482 0.06687 0.07412 Eigenvalues --- 0.07428 0.08508 0.08647 0.09829 0.12701 Eigenvalues --- 0.14891 0.15364 0.15839 0.15901 0.15960 Eigenvalues --- 0.15992 0.16001 0.16002 0.16009 0.16019 Eigenvalues --- 0.16026 0.16093 0.16134 0.16947 0.18141 Eigenvalues --- 0.19069 0.19488 0.20781 0.21656 0.22107 Eigenvalues --- 0.22216 0.22863 0.23072 0.23488 0.23795 Eigenvalues --- 0.24226 0.24564 0.24806 0.24900 0.25011 Eigenvalues --- 0.25111 0.25386 0.25752 0.26226 0.26700 Eigenvalues --- 0.27454 0.28562 0.29546 0.29926 0.30745 Eigenvalues --- 0.32707 0.33548 0.34460 0.34499 0.34547 Eigenvalues --- 0.34683 0.34711 0.34784 0.35053 0.35349 Eigenvalues --- 0.35419 0.35448 0.35480 0.35497 0.35555 Eigenvalues --- 0.35677 0.35907 0.35994 0.36431 0.36994 Eigenvalues --- 0.39764 0.40996 0.41509 0.42222 0.42520 Eigenvalues --- 0.42961 0.44026 0.45495 0.45713 0.46791 Eigenvalues --- 0.46908 0.46961 0.47465 0.47699 0.47838 Eigenvalues --- 0.48078 0.48756 0.49246 0.51613 0.51709 Eigenvalues --- 0.52860 0.54138 0.54344 0.56730 0.59555 Eigenvalues --- 0.62327 0.67998 1.26609 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-7.08757539D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.11152973D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003164 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 0.00000 0.00000 0.00000 0.00000 3.27903 R2 3.23777 -0.00000 0.00000 -0.00000 -0.00000 3.23777 R3 2.55707 0.00000 0.00000 0.00000 0.00000 2.55707 R4 2.53667 -0.00000 0.00000 -0.00000 -0.00000 2.53667 R5 2.64916 0.00000 0.00000 -0.00000 -0.00000 2.64916 R6 1.84578 0.00000 0.00000 0.00000 0.00000 1.84578 R7 2.54818 0.00000 0.00000 0.00000 0.00000 2.54818 R8 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R9 2.72919 -0.00000 0.00000 -0.00000 -0.00000 2.72919 R10 2.49586 -0.00000 0.00000 -0.00000 -0.00000 2.49586 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49618 -0.00000 0.00000 -0.00000 -0.00000 2.49618 R13 2.46433 0.00000 0.00000 0.00000 0.00000 2.46433 R14 2.60306 0.00000 0.00000 0.00000 0.00000 2.60306 R15 2.19649 -0.00000 0.00000 -0.00000 -0.00000 2.19649 R16 2.04433 -0.00000 0.00000 -0.00000 -0.00000 2.04433 R17 2.04313 -0.00000 0.00000 0.00000 0.00000 2.04313 R18 2.93360 0.00000 0.00000 -0.00000 -0.00000 2.93360 R19 2.06229 -0.00000 0.00000 0.00000 0.00000 2.06229 R20 2.06255 0.00000 0.00000 0.00000 0.00000 2.06255 R21 2.95554 0.00000 0.00000 0.00000 0.00000 2.95554 R22 2.87914 0.00000 0.00000 0.00000 0.00000 2.87914 R23 2.89677 -0.00000 0.00000 -0.00000 -0.00000 2.89676 R24 2.84058 0.00000 0.00000 -0.00000 -0.00000 2.84058 R25 2.06661 0.00000 0.00000 -0.00000 -0.00000 2.06661 R26 2.06442 0.00000 0.00000 0.00000 0.00000 2.06442 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59095 -0.00000 0.00000 -0.00000 -0.00000 2.59094 R30 2.04201 -0.00000 0.00000 0.00000 0.00000 2.04201 R31 2.77577 -0.00000 0.00000 -0.00000 -0.00000 2.77577 R32 2.70034 -0.00000 0.00000 -0.00000 -0.00000 2.70034 R33 2.64985 -0.00000 0.00000 -0.00000 -0.00000 2.64985 R34 2.64868 -0.00000 0.00000 0.00000 0.00000 2.64868 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05052 0.00000 0.00000 0.00000 0.00000 2.05052 R37 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64725 0.00000 0.00000 0.00000 0.00000 2.64725 R40 2.61851 -0.00000 0.00000 -0.00000 -0.00000 2.61851 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 2.63625 0.00000 0.00000 -0.00000 -0.00000 2.63625 R44 2.63798 0.00000 0.00000 0.00000 0.00000 2.63798 R45 2.61936 0.00000 0.00000 0.00000 0.00000 2.61936 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61876 -0.00000 0.00000 -0.00000 -0.00000 2.61876 R48 2.62818 0.00000 0.00000 0.00000 0.00000 2.62818 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61716 -0.00000 0.00000 -0.00000 -0.00000 2.61715 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56465 0.00000 0.00000 0.00000 0.00000 1.56465 A2 1.85758 -0.00000 0.00000 0.00000 0.00000 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D103 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D104 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D105 -0.01260 -0.00000 0.00000 0.00000 0.00000 -0.01260 D106 3.12607 -0.00000 0.00000 -0.00000 -0.00000 3.12606 D107 -3.13848 -0.00000 0.00000 0.00000 0.00000 -3.13848 D108 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D109 3.14106 -0.00000 0.00000 -0.00000 -0.00000 3.14106 D110 -0.00037 -0.00000 0.00000 0.00000 0.00000 -0.00037 D111 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D112 -3.14090 0.00000 0.00000 0.00000 0.00000 -3.14090 D113 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14117 D114 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D115 0.00026 -0.00000 0.00000 -0.00000 -0.00000 0.00026 D116 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D117 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D118 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D120 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D121 3.13842 0.00000 0.00000 -0.00000 -0.00000 3.13842 D122 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 D123 -0.00389 0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14058 0.00000 0.00000 0.00000 0.00000 3.14058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000187 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-2.163871D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963927 7.975239 6.692538 2 9 0 -2.001262 10.812190 2.800645 3 9 0 2.380797 9.369819 -0.041606 4 8 0 1.081697 8.427954 4.472778 5 7 0 1.113056 11.199954 5.092890 6 7 0 2.115478 10.928003 5.952819 7 7 0 2.702476 12.609308 4.559577 8 7 0 -0.488442 7.381183 6.490046 9 7 0 3.763516 4.213856 11.973989 10 6 0 3.041948 11.797881 5.593169 11 6 0 1.480412 12.199227 4.271089 12 6 0 -0.110830 10.433496 5.113690 13 6 0 -0.055745 9.193708 4.181045 14 6 0 -1.351869 8.340589 4.376920 15 6 0 -1.362344 7.116072 3.454838 16 6 0 -1.474213 7.892837 5.806628 17 6 0 -2.183559 7.277743 8.049045 18 6 0 -0.863940 7.032997 7.768804 19 6 0 2.979736 4.694525 11.262891 20 6 0 0.123597 6.439554 8.679948 21 6 0 -0.114762 6.363674 10.059697 22 6 0 0.815703 5.790183 10.909672 23 6 0 2.015250 5.284739 10.389201 24 6 0 2.268863 5.362404 9.013678 25 6 0 1.328751 5.935237 8.172197 26 6 0 0.065417 9.648016 2.731834 27 6 0 1.181931 9.294131 1.974006 28 6 0 1.294472 9.726226 0.661790 29 6 0 0.328223 10.510804 0.052517 30 6 0 -0.790360 10.871020 0.796339 31 6 0 -0.900854 10.438655 2.107410 32 1 0 3.995474 11.851809 6.101300 33 1 0 0.834168 12.593246 3.499037 34 1 0 0.907119 7.988418 5.327388 35 1 0 -2.211775 8.973377 4.140050 36 1 0 -2.733600 7.070151 8.955701 37 1 0 -1.028456 6.771499 10.479526 38 1 0 0.624299 5.738314 11.976027 39 1 0 3.197534 4.971573 8.611793 40 1 0 1.519885 5.989450 7.106322 41 1 0 1.956958 8.682334 2.418514 42 1 0 0.450741 10.829931 -0.976322 43 1 0 -1.578962 11.482781 0.372262 44 1 0 -0.940226 11.085491 4.834446 45 1 0 -0.254945 10.108836 6.145724 46 1 0 -0.479314 6.499202 3.636942 47 1 0 -2.254893 6.511462 3.634823 48 1 0 -1.362583 7.423909 2.406343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911400 0.000000 3 F 8.709743 5.418604 0.000000 4 O 4.636740 4.240901 4.791078 0.000000 5 N 5.438699 3.886351 5.596393 2.840688 0.000000 6 N 5.921685 5.186247 6.199312 3.083743 1.348438 7 N 7.624450 5.333725 5.636369 4.485330 2.190196 8 N 2.553808 5.260429 7.406057 2.762324 4.370337 9 N 9.343459 12.685461 13.148018 9.012155 10.157757 10 C 7.203592 5.848396 6.171166 4.056386 2.080486 11 C 6.592241 4.025931 5.235989 3.797651 1.344937 12 C 4.083620 3.011198 5.823803 2.419728 1.444225 13 C 4.031103 2.882711 4.878374 1.401877 2.494510 14 C 2.845049 3.002527 5.874988 2.437019 3.842451 15 C 3.712942 3.807555 5.596035 2.954754 5.048655 16 C 1.735187 4.223309 7.158521 2.932266 4.259155 17 C 1.713355 6.330185 9.522014 4.977405 5.915256 18 C 2.540889 6.344951 8.774483 4.073719 5.332218 19 C 8.184030 11.569173 12.247806 7.977887 9.158275 20 C 3.980067 7.628969 9.473484 4.750996 6.042137 21 C 4.696024 8.720207 10.830561 6.075066 7.040335 22 C 6.069950 9.945459 11.627287 6.961479 7.949150 23 C 6.759905 10.211331 11.208177 6.764273 7.990910 24 C 6.292590 9.302468 9.903033 5.605955 7.126391 25 C 4.977759 7.982934 8.964916 4.467703 6.102942 26 C 5.259495 2.373014 3.623582 2.356324 3.013411 27 C 6.418112 3.622230 2.346423 2.646539 3.655727 28 C 7.587479 4.076257 1.342347 4.031676 4.673268 29 C 7.833085 3.615181 2.350270 4.944157 5.147451 30 C 6.919184 2.342432 3.607214 4.794723 4.710790 31 C 5.598937 1.353145 4.065700 3.683530 3.680830 32 H 7.988155 6.923580 6.819292 4.781732 3.122521 33 H 6.778640 3.420463 5.031769 4.284752 2.135278 34 H 4.104730 4.776693 5.736383 0.976743 3.226664 35 H 2.842043 2.284635 6.223756 3.354869 4.113399 36 H 2.448293 7.240435 10.601748 6.041251 6.839104 37 H 4.419990 8.731480 11.360831 6.578572 7.294732 38 H 6.767160 10.808580 12.676616 7.983866 8.800338 39 H 7.118227 9.742162 9.741300 5.792649 7.451205 40 H 4.921296 7.361804 7.953674 3.615780 5.600783 41 H 6.556095 4.511077 2.589298 2.247397 3.768669 42 H 8.866828 4.503122 2.594367 5.988346 6.116446 43 H 7.359815 2.554423 4.507282 5.764140 5.441626 44 H 4.149884 2.310159 6.143989 3.358791 2.072646 45 H 3.491393 3.838474 6.765821 2.722264 2.042162 46 H 4.205789 4.649471 5.472877 2.618293 5.172281 47 H 3.463379 4.388217 6.570842 3.938012 5.954074 48 H 4.608659 3.470423 4.877696 3.354514 5.254031 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432713 6.421990 0.000000 9 N 9.167894 11.250908 7.627892 0.000000 10 C 1.320751 1.357191 5.724968 9.937452 0.000000 11 C 2.201712 1.320921 5.658065 11.327550 2.085035 12 C 2.430046 3.599429 3.369504 10.037838 3.468639 13 C 3.295629 4.406517 2.967147 10.005781 4.286200 14 C 4.604417 5.890079 2.476140 10.045524 5.721691 15 C 5.732885 6.922345 3.169617 10.357279 6.774185 16 C 4.703136 6.422224 1.304069 8.888479 5.974164 17 C 6.016666 8.029651 2.305341 7.756307 7.332727 18 C 5.229321 7.356201 1.377481 6.858898 6.534023 19 C 8.234079 10.375697 6.482780 1.162331 9.088854 20 C 5.617027 7.854549 2.461083 5.390125 6.837883 21 C 6.532497 8.786131 3.730599 4.829832 7.710078 22 C 7.256514 9.507054 4.874953 3.508159 8.325491 23 C 7.178995 9.386486 5.085958 2.591288 8.153346 24 C 6.353603 8.517315 4.248166 3.509500 7.328908 25 C 5.520171 7.712416 2.867504 4.831651 6.630009 26 C 4.026892 4.366231 4.423737 11.341229 4.654986 27 C 4.401363 4.470753 5.181132 11.509711 4.777736 28 C 5.487559 5.048503 6.530434 12.823738 5.627070 29 C 6.179150 5.509482 7.204390 13.913098 6.302356 30 C 5.919157 5.420656 6.684939 13.783885 6.209286 31 C 4.911710 4.869174 5.359638 12.563991 5.435412 32 H 2.099964 2.150013 6.343746 9.637458 1.081812 33 H 3.230455 2.148390 6.153132 12.272737 3.145201 34 H 3.239206 5.016519 1.915227 8.159879 4.374945 35 H 5.082500 6.127468 3.320759 10.942017 6.139298 36 H 6.885774 8.919590 3.349169 7.712393 8.186270 37 H 6.903036 9.112939 4.071766 5.633645 8.106120 38 H 8.089222 10.321487 5.833798 3.489794 9.127116 39 H 6.612114 8.660285 4.888195 3.492683 7.465572 40 H 5.106330 7.190755 2.519939 5.646308 6.192268 41 H 4.190402 4.534432 4.924464 10.702245 4.578457 42 H 7.126988 6.235597 8.277836 14.915009 7.128078 43 H 6.715600 6.093717 7.445779 14.696239 6.979253 44 H 3.257742 3.958137 4.082525 10.968939 4.115929 45 H 2.515383 4.185040 2.759197 9.212355 3.745356 46 H 5.631208 6.950427 2.986331 9.629682 6.655982 47 H 6.631673 7.912926 3.468294 10.537644 7.735494 48 H 6.078904 6.931774 4.176431 11.319063 6.977635 11 12 13 14 15 11 C 0.000000 12 C 2.521871 0.000000 13 C 3.376541 1.552397 0.000000 14 C 4.787703 2.542295 1.564006 0.000000 15 C 5.880986 3.914509 2.559521 1.532902 0.000000 16 C 5.443591 2.965455 2.519293 1.503169 2.479273 17 C 7.205458 4.782393 4.812477 3.912269 4.669825 18 C 6.664827 4.379520 4.265426 3.667799 4.343455 19 C 10.365993 8.961030 8.922406 8.914773 9.256524 20 C 7.379215 5.359545 5.278035 4.930211 5.474255 21 C 8.372947 6.405190 6.524655 6.142685 6.763632 22 C 9.251403 7.484132 7.590641 7.340285 7.878859 23 C 9.248108 7.672088 7.623009 7.538119 7.927630 24 C 8.357987 6.825600 6.590678 6.593847 6.867439 25 C 7.381003 5.626828 5.335144 5.232167 5.557863 26 C 3.298513 2.514215 1.523578 2.534635 2.995327 27 C 3.715543 3.581480 2.532380 3.619859 3.661986 28 C 4.379194 4.721706 3.806811 4.767106 4.655394 29 C 4.687713 5.080768 4.350507 5.121816 5.094901 30 C 4.358259 4.392346 3.848281 4.420286 4.636208 31 C 3.667636 3.108357 2.562043 3.123455 3.614982 32 H 3.129842 4.455190 5.212030 6.625422 7.624774 33 H 1.081178 2.857384 3.579657 4.861535 5.901361 34 H 4.378966 2.657121 1.921960 2.475972 3.068858 35 H 4.904643 2.737497 2.167647 1.093602 2.154213 36 H 8.124710 5.740389 5.871775 4.948579 5.669386 37 H 8.619706 6.560827 6.817927 6.309393 7.041054 38 H 10.091699 8.347264 8.553593 8.271850 8.857518 39 H 8.604022 7.281113 6.931217 7.069758 7.210100 40 H 6.826525 5.136084 4.615964 4.607001 4.786424 41 H 4.003456 3.821817 2.723782 3.860114 3.813779 42 H 5.520010 6.128684 5.434352 6.172797 6.059308 43 H 5.007386 5.073219 4.697539 5.095314 5.349519 44 H 2.723466 1.091316 2.188169 2.813052 4.223481 45 H 3.300826 1.091453 2.176489 2.731045 4.174187 46 H 6.060771 4.218439 2.781334 2.167862 1.092443 47 H 6.834325 4.708121 3.511275 2.170684 1.092973 48 H 5.862044 4.237243 2.826585 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735481 6.607680 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719644 3.026246 2.501490 3.716134 1.402242 22 C 5.975444 4.403589 3.772379 2.451178 2.423296 23 C 6.322856 5.203691 4.267625 1.428957 2.798838 24 C 5.540657 4.941973 3.762319 2.451604 2.423591 25 C 4.157490 3.762155 2.485095 3.717191 1.401621 26 C 3.860761 6.240899 5.750921 10.286363 6.758526 27 C 4.869058 7.231766 6.548129 10.520069 7.364668 28 C 6.123421 8.524276 7.900751 11.855019 8.744370 29 C 6.573608 8.983662 8.547366 12.904732 9.541986 30 C 5.868580 8.213062 7.959340 12.724442 9.089802 31 C 4.527046 6.851257 6.606909 11.483765 7.761480 32 H 6.758533 7.930714 7.043821 8.882593 7.136761 33 H 5.722538 7.619962 7.213241 11.281431 8.075560 34 H 2.430956 4.179086 3.163856 7.097582 3.775254 35 H 2.118737 4.261010 4.330079 9.797715 5.699552 36 H 3.489918 1.080586 2.214890 6.603706 2.938923 37 H 4.826186 2.738208 2.728271 4.581821 2.162382 38 H 6.863468 5.067060 4.646696 2.673227 3.406842 39 H 6.182876 5.881434 4.632026 2.674418 3.407154 40 H 3.778454 4.032855 2.685236 4.591847 2.151397 41 H 4.886262 7.128789 6.269240 9.755598 6.899045 42 H 7.638088 10.050612 9.624049 13.922549 10.612539 43 H 6.513909 8.773875 8.661447 13.618662 9.866636 44 H 3.379840 5.135996 5.003896 9.876003 6.124078 45 H 2.551911 3.918834 3.530729 8.121781 4.475401 46 H 2.763979 4.793457 4.183916 8.566037 5.079268 47 H 2.689683 4.480807 4.392783 9.428151 5.578142 48 H 3.434282 5.703985 5.399763 10.234438 6.521948 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426822 1.400862 0.000000 25 C 2.414528 2.788912 2.410298 1.385654 0.000000 26 C 8.032244 9.073194 9.026368 7.917273 6.706586 27 C 8.697551 9.605098 9.358694 8.136146 7.051333 28 C 10.080345 10.988209 10.717689 9.473458 8.413025 29 C 10.841521 11.849038 11.704907 10.515441 9.373690 30 C 10.323876 11.431266 11.449934 10.355112 9.124465 31 C 8.970077 10.101222 10.181090 9.138488 7.876138 32 H 7.917233 8.365088 8.089116 7.319529 6.812184 33 H 9.096719 10.059797 10.113536 9.206231 8.149363 34 H 5.106739 6.000208 5.844638 4.726418 3.533591 35 H 6.800752 8.070076 8.397957 7.541054 6.166346 36 H 2.928520 4.248985 5.272020 5.286246 4.290059 37 H 1.085087 2.132821 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158354 3.409019 3.873519 39 H 3.873716 3.409324 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394010 2.142933 1.084233 41 H 8.249599 9.042498 8.664809 7.390224 6.406720 42 H 11.918933 12.915460 12.742526 11.532542 10.412701 43 H 11.054210 12.213808 12.315566 11.266714 10.003451 44 H 7.090853 8.248147 8.557971 7.779328 6.543237 45 H 5.418955 6.518608 6.814162 6.092896 4.902409 46 H 6.434520 7.421077 7.300053 6.144435 4.914844 47 H 6.773552 7.929201 8.084590 7.121572 5.810534 48 H 7.826556 8.928639 8.928148 7.816270 6.534868 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395957 2.380279 2.723385 2.395500 1.384939 32 H 5.626309 5.611799 6.434421 7.199638 7.211710 33 H 3.139101 3.651139 4.059760 4.058453 3.593011 34 H 3.193686 3.609097 4.993778 5.875526 5.632160 35 H 2.761126 4.038796 4.995882 5.052049 4.099009 36 H 7.294958 8.307920 9.595262 10.023948 9.208582 37 H 8.336524 9.142940 10.512580 11.159995 10.517931 38 H 10.052523 10.629920 12.015179 12.846571 12.382703 39 H 8.139607 8.173578 9.456792 10.591375 10.572989 40 H 5.885298 6.113575 7.452939 8.462793 8.305591 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411440 3.870182 3.380227 2.164331 1.084430 44 H 2.738362 3.986808 4.924686 4.980569 4.046575 45 H 3.459716 4.486824 5.711446 6.134234 5.429872 46 H 3.321292 3.651947 4.734081 5.439960 5.222889 47 H 4.004647 4.723698 5.636632 5.958199 5.404405 48 H 2.663040 3.187350 3.924802 4.234176 3.847354 31 32 33 34 35 31 C 0.000000 32 H 6.474735 0.000000 33 H 3.096642 4.161173 0.000000 34 H 4.431781 5.006263 4.955061 0.000000 35 H 2.827928 7.117711 4.774109 3.479571 0.000000 36 H 7.848877 8.734546 8.544515 5.221370 5.204331 37 H 9.140932 8.379635 9.278433 5.636654 6.814504 38 H 11.036707 9.124256 10.903829 7.024767 8.939322 39 H 9.433598 7.367288 9.477113 5.013449 8.079080 40 H 7.116497 6.442505 7.555981 2.745171 5.623867 41 H 3.368759 5.269158 4.209919 3.169421 4.519594 42 H 3.389588 7.981359 4.825467 6.929591 6.059129 43 H 2.135596 8.002025 4.102810 6.553201 4.570973 44 H 2.802976 5.152989 2.684235 3.639716 2.561259 45 H 4.102921 4.594126 3.789910 2.552692 3.023438 46 H 4.246934 7.399134 6.235513 2.645291 3.062039 47 H 4.425975 8.583117 6.822670 3.878723 2.513591 48 H 3.064514 7.871962 5.722040 3.742021 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306242 0.000000 38 H 4.708677 2.457353 0.000000 39 H 6.300846 4.958543 4.304358 0.000000 40 H 4.762379 4.299319 4.957738 2.473261 0.000000 41 H 8.205808 8.805901 10.089067 7.325673 5.423855 42 H 11.086977 12.243175 13.918262 11.567073 9.481691 43 H 9.720079 11.164946 13.133949 11.536924 9.226436 44 H 6.026930 7.105296 9.057715 8.292731 6.097803 45 H 4.824242 5.524307 7.339411 6.662775 4.587168 46 H 5.804911 6.869982 8.446138 6.371970 4.036489 47 H 5.371502 6.958572 8.857945 7.541250 5.154876 48 H 6.700666 8.106390 9.918053 8.081846 5.697025 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953017 2.522813 0.000000 44 H 4.472758 5.980395 4.525143 0.000000 45 H 4.562841 7.193157 6.080594 1.772827 0.000000 46 H 3.490852 6.395500 6.058335 4.762404 4.401566 47 H 4.892012 6.872575 5.984580 4.908073 4.821360 48 H 3.550090 5.131428 4.545190 4.413757 4.734835 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305668 0.0724291 0.0656209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9869534933 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= 0.000025 0.000008 -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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2015. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3167 1759. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2015. Iteration 1 A^-1*A deviation from orthogonality is 2.65D-15 for 1109 585. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 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 -0.000000049 0.000000065 -0.000000192 2 9 0.000000242 0.000000693 0.000000410 3 9 0.000000147 0.000000833 0.000000150 4 8 0.000000058 0.000000168 -0.000000026 5 7 0.000000364 0.000000013 0.000000551 6 7 0.000000114 -0.000000208 0.000000364 7 7 0.000000539 -0.000000056 0.000000853 8 7 -0.000000115 -0.000000114 -0.000000218 9 7 -0.000000452 -0.000001486 -0.000000799 10 6 0.000000277 -0.000000173 0.000000653 11 6 0.000000246 0.000000031 0.000000689 12 6 0.000000042 0.000000119 0.000000379 13 6 -0.000000063 0.000000237 -0.000000003 14 6 -0.000000008 0.000000393 -0.000000093 15 6 -0.000000068 0.000000525 -0.000000278 16 6 0.000000019 0.000000078 -0.000000009 17 6 -0.000000183 -0.000000312 -0.000000162 18 6 -0.000000095 -0.000000238 -0.000000499 19 6 -0.000000320 -0.000001338 -0.000000632 20 6 -0.000000177 -0.000000623 -0.000000352 21 6 -0.000000232 -0.000000824 -0.000000339 22 6 -0.000000342 -0.000001053 -0.000000505 23 6 -0.000000293 -0.000001064 -0.000000658 24 6 -0.000000225 -0.000000840 -0.000000513 25 6 -0.000000279 -0.000000559 -0.000000513 26 6 0.000000082 0.000000532 0.000000247 27 6 0.000000067 0.000000606 0.000000153 28 6 0.000000129 0.000000796 0.000000310 29 6 0.000000216 0.000001012 0.000000352 30 6 0.000000230 0.000000982 0.000000397 31 6 0.000000215 0.000000684 0.000000438 32 1 0.000000274 -0.000000432 0.000000636 33 1 0.000000338 0.000000322 0.000000715 34 1 -0.000000061 -0.000000072 -0.000000030 35 1 0.000000031 0.000000441 0.000000074 36 1 -0.000000175 -0.000000373 -0.000000303 37 1 -0.000000194 -0.000000841 -0.000000343 38 1 -0.000000294 -0.000001248 -0.000000513 39 1 -0.000000334 -0.000000817 -0.000000653 40 1 -0.000000223 -0.000000394 -0.000000467 41 1 0.000000050 0.000000415 0.000000014 42 1 0.000000236 0.000001191 0.000000423 43 1 0.000000296 0.000001113 0.000000528 44 1 0.000000202 0.000000244 0.000000476 45 1 0.000000186 -0.000000118 0.000000261 46 1 -0.000000178 0.000000396 -0.000000386 47 1 -0.000000168 0.000000567 -0.000000387 48 1 -0.000000074 0.000000727 -0.000000201 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001486 RMS 0.000000480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000162 RMS 0.000000036 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= -1.77D-11 DEPred=-2.16D-11 R= 8.20D-01 Trust test= 8.20D-01 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 Eigenvalues --- 0.00202 0.00316 0.00329 0.00408 0.00684 Eigenvalues --- 0.00851 0.00953 0.01324 0.01471 0.01654 Eigenvalues --- 0.01805 0.01914 0.02035 0.02072 0.02078 Eigenvalues --- 0.02139 0.02148 0.02168 0.02184 0.02194 Eigenvalues --- 0.02203 0.02211 0.02219 0.02236 0.02241 Eigenvalues --- 0.02261 0.02268 0.02283 0.02294 0.02398 Eigenvalues --- 0.02447 0.02500 0.03195 0.04544 0.04782 Eigenvalues --- 0.04861 0.05061 0.05435 0.05540 0.05596 Eigenvalues --- 0.05779 0.05924 0.06453 0.06691 0.07395 Eigenvalues --- 0.07436 0.08509 0.08637 0.09826 0.12710 Eigenvalues --- 0.14903 0.15358 0.15786 0.15902 0.15959 Eigenvalues --- 0.15992 0.16001 0.16002 0.16009 0.16019 Eigenvalues --- 0.16025 0.16090 0.16133 0.16940 0.18051 Eigenvalues --- 0.19065 0.19481 0.20771 0.21597 0.22097 Eigenvalues --- 0.22176 0.22857 0.23075 0.23491 0.23796 Eigenvalues --- 0.24234 0.24551 0.24803 0.24899 0.25011 Eigenvalues --- 0.25113 0.25389 0.25754 0.26221 0.26705 Eigenvalues --- 0.27472 0.28577 0.29544 0.29940 0.30747 Eigenvalues --- 0.32685 0.33542 0.34461 0.34499 0.34551 Eigenvalues --- 0.34682 0.34726 0.34787 0.35064 0.35348 Eigenvalues --- 0.35419 0.35448 0.35480 0.35497 0.35555 Eigenvalues --- 0.35678 0.35908 0.35993 0.36452 0.36920 Eigenvalues --- 0.39705 0.40938 0.41528 0.42227 0.42518 Eigenvalues --- 0.42966 0.43984 0.45488 0.45697 0.46803 Eigenvalues --- 0.46909 0.46961 0.47362 0.47709 0.47803 Eigenvalues --- 0.48077 0.48737 0.49293 0.51510 0.51794 Eigenvalues --- 0.52891 0.54161 0.54344 0.56741 0.59562 Eigenvalues --- 0.62350 0.68011 1.26603 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-2.63603090D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01539544D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002251 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 -0.00000 0.00000 -0.00000 -0.00000 3.27903 R2 3.23777 0.00000 0.00000 0.00000 0.00000 3.23777 R3 2.55707 -0.00000 0.00000 -0.00000 -0.00000 2.55707 R4 2.53667 0.00000 0.00000 0.00000 0.00000 2.53667 R5 2.64916 0.00000 0.00000 0.00000 0.00000 2.64916 R6 1.84578 0.00000 0.00000 -0.00000 -0.00000 1.84578 R7 2.54818 -0.00000 0.00000 -0.00000 -0.00000 2.54818 R8 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R9 2.72919 0.00000 0.00000 0.00000 0.00000 2.72919 R10 2.49586 0.00000 0.00000 0.00000 0.00000 2.49586 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49618 0.00000 0.00000 0.00000 0.00000 2.49618 R13 2.46433 -0.00000 0.00000 -0.00000 -0.00000 2.46433 R14 2.60306 -0.00000 0.00000 -0.00000 -0.00000 2.60306 R15 2.19649 -0.00000 0.00000 0.00000 0.00000 2.19649 R16 2.04433 -0.00000 0.00000 -0.00000 -0.00000 2.04433 R17 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R18 2.93360 -0.00000 0.00000 0.00000 0.00000 2.93360 R19 2.06229 0.00000 0.00000 -0.00000 -0.00000 2.06229 R20 2.06255 -0.00000 0.00000 -0.00000 -0.00000 2.06255 R21 2.95554 -0.00000 0.00000 -0.00000 -0.00000 2.95554 R22 2.87914 -0.00000 0.00000 -0.00000 -0.00000 2.87914 R23 2.89676 -0.00000 0.00000 0.00000 0.00000 2.89676 R24 2.84058 -0.00000 0.00000 0.00000 0.00000 2.84058 R25 2.06661 -0.00000 0.00000 0.00000 0.00000 2.06661 R26 2.06442 -0.00000 0.00000 -0.00000 -0.00000 2.06442 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06500 -0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59094 0.00000 0.00000 0.00000 0.00000 2.59095 R30 2.04201 0.00000 0.00000 -0.00000 -0.00000 2.04201 R31 2.77577 0.00000 0.00000 0.00000 0.00000 2.77577 R32 2.70034 0.00000 0.00000 -0.00000 -0.00000 2.70034 R33 2.64985 0.00000 0.00000 0.00000 0.00000 2.64985 R34 2.64868 0.00000 0.00000 -0.00000 -0.00000 2.64868 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05052 -0.00000 0.00000 -0.00000 -0.00000 2.05052 R37 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R38 2.04967 0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64725 -0.00000 0.00000 -0.00000 -0.00000 2.64725 R40 2.61851 0.00000 0.00000 0.00000 0.00000 2.61851 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 2.63625 -0.00000 0.00000 0.00000 0.00000 2.63625 R44 2.63798 -0.00000 0.00000 -0.00000 -0.00000 2.63798 R45 2.61936 -0.00000 0.00000 -0.00000 -0.00000 2.61936 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61876 0.00000 0.00000 0.00000 0.00000 2.61876 R48 2.62818 0.00000 0.00000 -0.00000 -0.00000 2.62818 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61715 0.00000 0.00000 0.00000 0.00000 2.61715 R51 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56465 -0.00000 0.00000 -0.00000 -0.00000 1.56465 A2 1.85758 0.00000 0.00000 -0.00000 -0.00000 1.85758 A3 1.91396 -0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.11036 -0.00000 0.00000 -0.00000 -0.00000 2.11036 A5 2.25826 0.00000 0.00000 0.00000 0.00000 2.25826 A6 1.78747 0.00000 0.00000 0.00000 0.00000 1.78747 A7 1.78454 -0.00000 0.00000 0.00000 0.00000 1.78454 A8 1.96018 -0.00000 0.00000 0.00000 0.00000 1.96018 A9 2.01053 -0.00000 0.00000 -0.00000 -0.00000 2.01053 A10 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A11 2.15121 0.00000 0.00000 0.00000 0.00000 2.15121 A12 1.92827 -0.00000 0.00000 -0.00000 -0.00000 1.92827 A13 2.14580 -0.00000 0.00000 -0.00000 -0.00000 2.14580 A14 2.20906 0.00000 0.00000 0.00000 0.00000 2.20906 A15 1.96613 -0.00000 0.00000 -0.00000 -0.00000 1.96613 A16 1.90001 0.00000 0.00000 0.00000 0.00000 1.90001 A17 1.85811 0.00000 0.00000 -0.00000 -0.00000 1.85811 A18 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A19 1.91261 0.00000 0.00000 -0.00000 -0.00000 1.91261 A20 1.89580 0.00000 0.00000 0.00000 0.00000 1.89580 A21 1.91772 -0.00000 0.00000 -0.00000 -0.00000 1.91772 A22 1.92664 -0.00000 0.00000 0.00000 0.00000 1.92664 A23 1.87161 0.00000 0.00000 -0.00000 -0.00000 1.87161 A24 1.90814 0.00000 0.00000 0.00000 0.00000 1.90814 A25 1.91361 -0.00000 0.00000 0.00000 0.00000 1.91361 A26 1.92589 -0.00000 0.00000 0.00000 0.00000 1.92589 A27 1.94557 -0.00000 0.00000 0.00000 0.00000 1.94557 A28 1.92735 0.00000 0.00000 0.00000 0.00000 1.92735 A29 1.88481 0.00000 0.00000 0.00000 0.00000 1.88481 A30 1.91094 -0.00000 0.00000 -0.00000 -0.00000 1.91094 A31 1.90346 -0.00000 0.00000 -0.00000 -0.00000 1.90346 A32 1.89059 0.00000 0.00000 -0.00000 -0.00000 1.89059 A33 1.92333 0.00000 0.00000 0.00000 0.00000 1.92333 A34 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A35 1.93064 -0.00000 0.00000 -0.00000 -0.00000 1.93064 A36 1.89681 -0.00000 0.00000 -0.00000 -0.00000 1.89681 A37 1.89567 0.00000 0.00000 0.00000 0.00000 1.89567 A38 1.88984 0.00000 0.00000 -0.00000 -0.00000 1.88984 A39 1.98237 0.00000 0.00000 0.00000 0.00000 1.98237 A40 2.14282 -0.00000 0.00000 -0.00000 -0.00000 2.14282 A41 2.15772 -0.00000 0.00000 0.00000 0.00000 2.15772 A42 1.92753 -0.00000 0.00000 -0.00000 -0.00000 1.92753 A43 2.10675 -0.00000 0.00000 -0.00000 -0.00000 2.10674 A44 2.24865 0.00000 0.00000 0.00000 0.00000 2.24865 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08828 0.00000 0.00000 0.00000 0.00000 2.08828 A47 2.20485 -0.00000 0.00000 -0.00000 -0.00000 2.20485 A48 2.11523 0.00000 0.00000 0.00000 0.00000 2.11523 A49 2.09293 -0.00000 0.00000 0.00000 0.00000 2.09293 A50 2.07503 0.00000 0.00000 -0.00000 -0.00000 2.07503 A51 2.10856 -0.00000 0.00000 0.00000 0.00000 2.10856 A52 2.09844 0.00000 0.00000 0.00000 0.00000 2.09844 A53 2.07604 0.00000 0.00000 -0.00000 -0.00000 2.07604 A54 2.09029 0.00000 0.00000 0.00000 0.00000 2.09029 A55 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A56 2.09297 -0.00000 0.00000 -0.00000 -0.00000 2.09297 A57 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09377 A58 2.09562 0.00000 0.00000 0.00000 0.00000 2.09562 A59 2.09378 0.00000 0.00000 -0.00000 -0.00000 2.09378 A60 2.09023 -0.00000 0.00000 -0.00000 -0.00000 2.09023 A61 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A62 2.09994 -0.00000 0.00000 -0.00000 -0.00000 2.09994 A63 2.10844 0.00000 0.00000 0.00000 0.00000 2.10844 A64 2.08255 -0.00000 0.00000 0.00000 0.00000 2.08255 A65 2.09216 -0.00000 0.00000 -0.00000 -0.00000 2.09216 A66 2.09985 0.00000 0.00000 0.00000 0.00000 2.09985 A67 2.14042 -0.00000 0.00000 -0.00000 -0.00000 2.14042 A68 2.04281 0.00000 0.00000 0.00000 0.00000 2.04281 A69 2.09460 0.00000 0.00000 0.00000 0.00000 2.09460 A70 2.08652 0.00000 0.00000 0.00000 0.00000 2.08652 A71 2.10207 -0.00000 0.00000 -0.00000 -0.00000 2.10207 A72 2.07032 -0.00000 0.00000 -0.00000 -0.00000 2.07032 A73 2.07626 -0.00000 0.00000 0.00000 0.00000 2.07626 A74 2.13661 0.00000 0.00000 -0.00000 -0.00000 2.13661 A75 2.06268 -0.00000 0.00000 -0.00000 -0.00000 2.06268 A76 2.10028 0.00000 0.00000 0.00000 0.00000 2.10028 A77 2.12022 -0.00000 0.00000 -0.00000 -0.00000 2.12022 A78 2.08244 -0.00000 0.00000 -0.00000 -0.00000 2.08244 A79 2.11981 -0.00000 0.00000 -0.00000 -0.00000 2.11981 A80 2.08094 0.00000 0.00000 0.00000 0.00000 2.08094 A81 2.08299 -0.00000 0.00000 -0.00000 -0.00000 2.08299 A82 2.05295 0.00000 0.00000 0.00000 0.00000 2.05295 A83 2.14724 0.00000 0.00000 -0.00000 -0.00000 2.14724 A84 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 A85 3.14243 -0.00000 0.00000 -0.00000 -0.00000 3.14243 D1 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D2 3.11764 -0.00000 0.00000 -0.00001 -0.00001 3.11764 D3 0.00680 0.00000 0.00000 0.00000 0.00000 0.00680 D4 -3.11240 0.00000 0.00000 -0.00000 -0.00000 -3.11241 D5 1.26821 0.00000 0.00000 0.00000 0.00000 1.26821 D6 -0.83759 -0.00000 0.00000 0.00000 0.00000 -0.83759 D7 -2.93621 0.00000 0.00000 0.00000 0.00000 -2.93621 D8 0.00279 0.00000 0.00000 0.00000 0.00000 0.00279 D9 3.11014 0.00000 0.00000 0.00000 0.00000 3.11014 D10 -0.00386 -0.00000 0.00000 -0.00000 -0.00000 -0.00386 D11 -3.13549 -0.00000 0.00000 -0.00000 -0.00000 -3.13549 D12 -3.10744 0.00000 0.00000 -0.00000 -0.00000 -3.10744 D13 0.04412 -0.00000 0.00000 -0.00000 -0.00000 0.04412 D14 -1.56805 -0.00000 0.00000 -0.00002 -0.00002 -1.56807 D15 2.56941 -0.00000 0.00000 -0.00002 -0.00002 2.56939 D16 0.52871 -0.00000 0.00000 -0.00002 -0.00002 0.52869 D17 1.53181 -0.00000 0.00000 -0.00001 -0.00001 1.53180 D18 -0.61391 -0.00000 0.00000 -0.00002 -0.00002 -0.61393 D19 -2.65462 -0.00000 0.00000 -0.00002 -0.00002 -2.65463 D20 -0.00092 -0.00000 0.00000 -0.00000 -0.00000 -0.00092 D21 3.13317 0.00000 0.00000 0.00000 0.00000 3.13317 D22 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D23 -3.13523 -0.00000 0.00000 -0.00000 -0.00000 -3.13523 D24 0.00303 -0.00000 0.00000 0.00000 0.00000 0.00303 D25 3.13421 0.00000 0.00000 0.00000 0.00000 3.13421 D26 -0.00791 0.00000 0.00000 0.00000 0.00000 -0.00791 D27 -3.12469 0.00000 0.00000 0.00001 0.00001 -3.12469 D28 0.01347 0.00000 0.00000 -0.00000 -0.00000 0.01347 D29 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0.00000 0.00000 0.01441 D103 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D104 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D105 -0.01260 0.00000 0.00000 -0.00000 -0.00000 -0.01260 D106 3.12606 0.00000 0.00000 0.00000 0.00000 3.12607 D107 -3.13848 0.00000 0.00000 -0.00000 -0.00000 -3.13848 D108 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D109 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D110 -0.00037 0.00000 0.00000 -0.00000 -0.00000 -0.00037 D111 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D112 -3.14090 -0.00000 0.00000 -0.00000 -0.00000 -3.14090 D113 -3.14117 -0.00000 0.00000 -0.00000 -0.00000 -3.14117 D114 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D115 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D116 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D117 0.00007 -0.00000 0.00000 -0.00000 -0.00000 0.00007 D118 -3.14079 -0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D120 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D121 3.13842 -0.00000 0.00000 0.00000 0.00000 3.13842 D122 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D123 -0.00389 -0.00000 0.00000 0.00000 0.00000 -0.00389 D124 3.14058 -0.00000 0.00000 -0.00000 -0.00000 3.14058 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 0.000023 0.000004 NO Predicted change in Energy=-1.080590D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963931 7.975232 6.692537 2 9 0 -2.001261 10.812199 2.800647 3 9 0 2.380785 9.369806 -0.041613 4 8 0 1.081694 8.427956 4.472777 5 7 0 1.113065 11.199950 5.092889 6 7 0 2.115475 10.928003 5.952833 7 7 0 2.702502 12.609285 4.559575 8 7 0 -0.488441 7.381191 6.490049 9 7 0 3.763522 4.213870 11.973993 10 6 0 3.041956 11.797869 5.593183 11 6 0 1.480438 12.199208 4.271078 12 6 0 -0.110827 10.433501 5.113687 13 6 0 -0.055748 9.193711 4.181044 14 6 0 -1.351872 8.340596 4.376923 15 6 0 -1.362355 7.116079 3.454840 16 6 0 -1.474214 7.892842 5.806631 17 6 0 -2.183562 7.277734 8.049042 18 6 0 -0.863940 7.032997 7.768804 19 6 0 2.979741 4.694536 11.262893 20 6 0 0.123598 6.439556 8.679949 21 6 0 -0.114778 6.363641 10.059694 22 6 0 0.815688 5.790153 10.909669 23 6 0 2.015254 5.284746 10.389203 24 6 0 2.268883 5.362446 9.013685 25 6 0 1.328769 5.935276 8.172204 26 6 0 0.065413 9.648017 2.731832 27 6 0 1.181924 9.294126 1.974002 28 6 0 1.294462 9.726219 0.661785 29 6 0 0.328215 10.510800 0.052514 30 6 0 -0.790364 10.871021 0.796338 31 6 0 -0.900857 10.438658 2.107409 32 1 0 3.995476 11.851797 6.101324 33 1 0 0.834206 12.593221 3.499012 34 1 0 0.907116 7.988422 5.327387 35 1 0 -2.211778 8.973386 4.140056 36 1 0 -2.733605 7.070137 8.955697 37 1 0 -1.028486 6.771436 10.479519 38 1 0 0.624272 5.738257 11.976019 39 1 0 3.197568 4.971644 8.611803 40 1 0 1.519916 5.989514 7.106332 41 1 0 1.956949 8.682327 2.418508 42 1 0 0.450731 10.829925 -0.976326 43 1 0 -1.578965 11.482784 0.372261 44 1 0 -0.940219 11.085500 4.834443 45 1 0 -0.254944 10.108842 6.145721 46 1 0 -0.479326 6.499205 3.636942 47 1 0 -2.254906 6.511473 3.634827 48 1 0 -1.362596 7.423917 2.406346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911407 0.000000 3 F 8.709742 5.418604 0.000000 4 O 4.636741 4.240900 4.791078 0.000000 5 N 5.438711 3.886354 5.596396 2.840682 0.000000 6 N 5.921687 5.186251 6.199335 3.083749 1.348438 7 N 7.624463 5.333735 5.636369 4.485316 2.190196 8 N 2.553808 5.260429 7.406055 2.762323 4.370331 9 N 9.343460 12.685461 13.148020 9.012157 10.157747 10 C 7.203597 5.848404 6.171188 4.056384 2.080486 11 C 6.592257 4.025939 5.235976 3.797634 1.344936 12 C 4.083632 3.011196 5.823804 2.419728 1.444226 13 C 4.031107 2.882710 4.878374 1.401878 2.494510 14 C 2.845047 3.002527 5.874986 2.437019 3.842450 15 C 3.712933 3.807555 5.596031 2.954757 5.048654 16 C 1.735187 4.223311 7.158519 2.932265 4.259155 17 C 1.713355 6.330191 9.522013 4.977407 5.915265 18 C 2.540889 6.344954 8.774482 4.073720 5.332219 19 C 8.184031 11.569174 12.247807 7.977888 9.158267 20 C 3.980068 7.628972 9.473484 4.750998 6.042135 21 C 4.696024 8.720220 10.830570 6.075079 7.040357 22 C 6.069949 9.945470 11.627296 6.961490 7.949167 23 C 6.759906 10.211332 11.208178 6.764274 7.990902 24 C 6.292592 9.302460 9.903024 5.605945 7.126360 25 C 4.977761 7.982925 8.964905 4.467691 6.102909 26 C 5.259498 2.373014 3.623582 2.356324 3.013413 27 C 6.418112 3.622230 2.346423 2.646539 3.655730 28 C 7.587479 4.076257 1.342347 4.031676 4.673271 29 C 7.833086 3.615181 2.350270 4.944157 5.147455 30 C 6.919187 2.342432 3.607214 4.794723 4.710795 31 C 5.598941 1.353145 4.065700 3.683530 3.680833 32 H 7.988156 6.923589 6.819324 4.781734 3.122521 33 H 6.778663 3.420472 5.031733 4.284728 2.135278 34 H 4.104730 4.776692 5.736383 0.976743 3.226657 35 H 2.842042 2.284637 6.223756 3.354870 4.113400 36 H 2.448293 7.240441 10.601747 6.041254 6.839116 37 H 4.419989 8.731502 11.360849 6.578592 7.294776 38 H 6.767159 10.808596 12.676631 7.983882 8.800369 39 H 7.118229 9.742147 9.741282 5.792630 7.451155 40 H 4.921299 7.361786 7.953653 3.615751 5.600725 41 H 6.556094 4.511077 2.589297 2.247398 3.768671 42 H 8.866829 4.503122 2.594368 5.988346 6.116451 43 H 7.359819 2.554423 4.507282 5.764140 5.441631 44 H 4.149903 2.310157 6.143988 3.358791 2.072647 45 H 3.491405 3.838470 6.765822 2.722264 2.042161 46 H 4.205779 4.649471 5.472874 2.618298 5.172281 47 H 3.463365 4.388215 6.570838 3.938015 5.954073 48 H 4.608651 3.470421 4.877692 3.354517 5.254030 6 7 8 9 10 6 N 0.000000 7 N 2.261078 0.000000 8 N 4.432702 6.421978 0.000000 9 N 9.167879 11.250882 7.627893 0.000000 10 C 1.320751 1.357191 5.724955 9.937427 0.000000 11 C 2.201712 1.320922 5.658056 11.327533 2.085035 12 C 2.430045 3.599430 3.369504 10.037838 3.468639 13 C 3.295635 4.406514 2.967146 10.005783 4.286204 14 C 4.604418 5.890078 2.476141 10.045526 5.721691 15 C 5.732890 6.922341 3.169622 10.357287 6.774188 16 C 4.703131 6.422222 1.304069 8.888480 5.974160 17 C 6.016666 8.029659 2.305341 7.756307 7.332728 18 C 5.229315 7.356197 1.377481 6.858899 6.534015 19 C 8.234064 10.375673 6.482781 1.162331 9.088831 20 C 5.617018 7.854539 2.461083 5.390125 6.837870 21 C 6.532513 8.786150 3.730603 4.829831 7.710092 22 C 7.256526 9.507066 4.874956 3.508159 8.325500 23 C 7.178981 9.386466 5.085958 2.591289 8.153325 24 C 6.353564 8.517264 4.248165 3.509501 7.328857 25 C 5.520130 7.712368 2.867502 4.831652 6.629959 26 C 4.026905 4.366233 4.423737 11.341230 4.654997 27 C 4.401382 4.470752 5.181131 11.509712 4.777752 28 C 5.487580 5.048506 6.530433 12.823739 5.627090 29 C 6.179169 5.509490 7.204390 13.913099 6.302376 30 C 5.919171 5.420667 6.684939 13.783886 6.209303 31 C 4.911720 4.869182 5.359638 12.563992 5.435425 32 H 2.099964 2.150013 6.343732 9.637426 1.081812 33 H 3.230454 2.148390 6.153125 12.272722 3.145201 34 H 3.239205 5.016505 1.915226 8.159881 4.374938 35 H 5.082500 6.127471 3.320759 10.942018 6.139300 36 H 6.885775 8.919602 3.349169 7.712395 8.186272 37 H 6.903074 9.112984 4.071772 5.633643 8.106159 38 H 8.089247 10.321517 5.833801 3.489793 9.127141 39 H 6.612055 8.660208 4.888192 3.492685 7.465497 40 H 5.106263 7.190678 2.519934 5.646309 6.192190 41 H 4.190423 4.534426 4.924462 10.702247 4.578472 42 H 7.127008 6.235607 8.277836 14.915010 7.128100 43 H 6.715612 6.093731 7.445780 14.696240 6.979270 44 H 3.257739 3.958142 4.082529 10.968941 4.115929 45 H 2.515376 4.185040 2.759195 9.212356 3.745352 46 H 5.631216 6.950421 2.986336 9.629691 6.655986 47 H 6.631675 7.912923 3.468299 10.537653 7.735495 48 H 6.078912 6.931772 4.176435 11.319070 6.977640 11 12 13 14 15 11 C 0.000000 12 C 2.521872 0.000000 13 C 3.376534 1.552397 0.000000 14 C 4.787700 2.542295 1.564005 0.000000 15 C 5.880979 3.914509 2.559521 1.532902 0.000000 16 C 5.443590 2.965458 2.519294 1.503169 2.479273 17 C 7.205471 4.782405 4.812481 3.912269 4.669818 18 C 6.664828 4.379526 4.265429 3.667799 4.343455 19 C 10.365978 8.961031 8.922408 8.914776 9.256531 20 C 7.379211 5.359550 5.278038 4.930213 5.474257 21 C 8.372970 6.405213 6.524669 6.142690 6.763630 22 C 9.251420 7.484151 7.590652 7.340289 7.878859 23 C 9.248095 7.672090 7.623011 7.538121 7.927635 24 C 8.357947 6.825584 6.590669 6.593846 6.867450 25 C 7.380964 5.626810 5.335133 5.232166 5.557873 26 C 3.298507 2.514215 1.523577 2.534634 2.995325 27 C 3.715531 3.581480 2.532380 3.619858 3.661984 28 C 4.379184 4.721707 3.806811 4.767104 4.655391 29 C 4.687710 5.080768 4.350507 5.121815 5.094898 30 C 4.358261 4.392345 3.848281 4.420286 4.636206 31 C 3.667637 3.108356 2.562042 3.123455 3.614980 32 H 3.129842 4.455190 5.212035 6.625423 7.624779 33 H 1.081178 2.857386 3.579644 4.861531 5.901349 34 H 4.378951 2.657120 1.921960 2.475972 3.068861 35 H 4.904646 2.737496 2.167646 1.093602 2.154212 36 H 8.124727 5.740402 5.871780 4.948578 5.669379 37 H 8.619754 6.560867 6.817949 6.309400 7.041048 38 H 10.091731 8.347292 8.553609 8.271855 8.857515 39 H 8.603959 7.281083 6.931200 7.069756 7.210115 40 H 6.826458 5.136047 4.615940 4.606998 4.786441 41 H 4.003440 3.821819 2.723783 3.860112 3.813777 42 H 5.520007 6.128683 5.434352 6.172796 6.059304 43 H 5.007392 5.073218 4.697539 5.095315 5.349517 44 H 2.723473 1.091316 2.188170 2.813056 4.223483 45 H 3.300829 1.091452 2.176489 2.731043 4.174186 46 H 6.060762 4.218441 2.781335 2.167862 1.092443 47 H 6.834320 4.708121 3.511275 2.170683 1.092973 48 H 5.862037 4.237242 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735482 6.607681 5.696574 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719647 3.026243 2.501491 3.716134 1.402242 22 C 5.975445 4.403587 3.772379 2.451178 2.423296 23 C 6.322857 5.203691 4.267626 1.428957 2.798839 24 C 5.540657 4.941976 3.762320 2.451604 2.423591 25 C 4.157489 3.762158 2.485095 3.717191 1.401621 26 C 3.860761 6.240901 5.750922 10.286364 6.758528 27 C 4.869056 7.231766 6.548129 10.520070 7.364669 28 C 6.123420 8.524277 7.900750 11.855020 8.744371 29 C 6.573607 8.983663 8.547367 12.904733 9.541988 30 C 5.868580 8.213065 7.959342 12.724443 9.089804 31 C 4.527047 6.851261 6.606911 11.483765 7.761482 32 H 6.758526 7.930710 7.043809 8.882562 7.136743 33 H 5.722540 7.619980 7.213245 11.281418 8.075560 34 H 2.430955 4.179087 3.163857 7.097584 3.775256 35 H 2.118737 4.261009 4.330079 9.797716 5.699552 36 H 3.489918 1.080586 2.214891 6.603708 2.938925 37 H 4.826190 2.738203 2.728272 4.581821 2.162382 38 H 6.863471 5.067057 4.646696 2.673227 3.406842 39 H 6.182874 5.881437 4.632027 2.674419 3.407154 40 H 3.778451 4.032860 2.685237 4.591847 2.151397 41 H 4.886261 7.128789 6.269240 9.755600 6.899046 42 H 7.638087 10.050614 9.624049 13.922550 10.612540 43 H 6.513910 8.773879 8.661449 13.618663 9.866638 44 H 3.379847 5.136014 5.003906 9.876006 6.124086 45 H 2.551912 3.918848 3.530735 8.121782 4.475406 46 H 2.763978 4.793449 4.183915 8.566045 5.079271 47 H 2.689683 4.480797 4.392782 9.428159 5.578145 48 H 3.434282 5.703979 5.399762 10.234444 6.521950 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426822 1.400862 0.000000 25 C 2.414528 2.788911 2.410298 1.385655 0.000000 26 C 8.032257 9.073204 9.026369 7.917264 6.706576 27 C 8.697562 9.605108 9.358695 8.136137 7.051322 28 C 10.080356 10.988219 10.717690 9.473449 8.413014 29 C 10.841532 11.849048 11.704908 10.515433 9.373681 30 C 10.323887 11.431276 11.449935 10.355104 9.124456 31 C 8.970089 10.101232 10.181091 9.138480 7.876129 32 H 7.917243 8.365092 8.089088 7.319471 6.812129 33 H 9.096745 10.059816 10.113526 9.206195 8.149328 34 H 5.106751 6.000217 5.844639 4.726410 3.533579 35 H 6.800756 8.070079 8.397958 7.541052 6.166344 36 H 2.928515 4.248982 5.272023 5.286252 4.290065 37 H 1.085087 2.132821 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158354 3.409018 3.873519 39 H 3.873716 3.409325 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394009 2.142933 1.084233 41 H 8.249610 9.042508 8.664810 7.390214 6.406708 42 H 11.918944 12.915470 12.742527 11.532533 10.412691 43 H 11.054222 12.213819 12.315568 11.266707 10.003443 44 H 7.090878 8.248168 8.557975 7.779316 6.543223 45 H 5.418981 6.518628 6.814164 6.092880 4.902390 46 H 6.434517 7.421076 7.300060 6.144448 4.914858 47 H 6.773545 7.929197 8.084597 7.121589 5.810552 48 H 7.826555 8.928640 8.928154 7.816280 6.534877 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395956 2.380279 2.723385 2.395500 1.384939 32 H 5.626324 5.611821 6.434449 7.199665 7.211731 33 H 3.139082 3.651108 4.059728 4.058430 3.593000 34 H 3.193685 3.609096 4.993778 5.875526 5.632160 35 H 2.761127 4.038797 4.995883 5.052050 4.099011 36 H 7.294961 8.307921 9.595263 10.023950 9.208585 37 H 8.336545 9.142959 10.512599 11.160014 10.517951 38 H 10.052539 10.629936 12.015194 12.846587 12.382719 39 H 8.139589 8.173560 9.456774 10.591358 10.572973 40 H 5.885276 6.113552 7.452917 8.462773 8.305572 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411440 3.870182 3.380227 2.164331 1.084429 44 H 2.738362 3.986807 4.924684 4.980567 4.046572 45 H 3.459715 4.486824 5.711446 6.134234 5.429871 46 H 3.321291 3.651945 4.734078 5.439957 5.222887 47 H 4.004646 4.723695 5.636629 5.958196 5.404402 48 H 2.663038 3.187348 3.924799 4.234172 3.847350 31 32 33 34 35 31 C 0.000000 32 H 6.474750 0.000000 33 H 3.096634 4.161173 0.000000 34 H 4.431781 5.006258 4.955042 0.000000 35 H 2.827930 7.117712 4.774114 3.479570 0.000000 36 H 7.848881 8.734544 8.544539 5.221372 5.204330 37 H 9.140953 8.379670 9.278485 5.636672 6.814510 38 H 11.036723 9.124278 10.903864 7.024781 8.939326 39 H 9.433582 7.367203 9.477054 5.013433 8.079076 40 H 7.116477 6.442423 7.555918 2.745141 5.623862 41 H 3.368759 5.269181 4.209885 3.169421 4.519594 42 H 3.389588 7.981389 4.825445 6.929591 6.059131 43 H 2.135596 8.002045 4.102808 6.553201 4.570975 44 H 2.802974 5.152988 2.684247 3.639717 2.561262 45 H 4.102919 4.594120 3.789915 2.552692 3.023434 46 H 4.246933 7.399140 6.235496 2.645297 3.062039 47 H 4.425973 8.583119 6.822662 3.878726 2.513589 48 H 3.064512 7.871971 5.722024 3.742024 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306228 0.000000 38 H 4.708672 2.457352 0.000000 39 H 6.300853 4.958543 4.304358 0.000000 40 H 4.762387 4.299319 4.957738 2.473261 0.000000 41 H 8.205808 8.805920 10.089083 7.325654 5.423830 42 H 11.086978 12.243194 13.918278 11.567056 9.481672 43 H 9.720083 11.164967 13.133965 11.536909 9.226418 44 H 6.026949 7.105338 9.057746 8.292706 6.097772 45 H 4.824256 5.524350 7.339442 6.662747 4.587130 46 H 5.804902 6.869975 8.446134 6.371989 4.036511 47 H 5.371490 6.958555 8.857935 7.541275 5.154907 48 H 6.700659 8.106386 9.918051 8.081858 5.697039 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953017 2.522812 0.000000 44 H 4.472758 5.980393 4.525140 0.000000 45 H 4.562843 7.193157 6.080591 1.772827 0.000000 46 H 3.490851 6.395497 6.058333 4.762408 4.401568 47 H 4.892010 6.872571 5.984578 4.908076 4.821359 48 H 3.550088 5.131424 4.545187 4.413757 4.734833 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305668 0.0724292 0.0656208 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9869680799 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= -0.000016 -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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1852. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 1331 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1852. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 1614 1398. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 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 -0.000000047 0.000000038 -0.000000043 2 9 0.000000214 0.000000690 0.000000389 3 9 0.000000091 0.000000869 0.000000179 4 8 -0.000000004 0.000000118 -0.000000161 5 7 0.000000156 0.000000016 0.000000444 6 7 0.000000240 -0.000000232 0.000000650 7 7 0.000000170 0.000000007 0.000000685 8 7 -0.000000138 -0.000000105 -0.000000248 9 7 -0.000000421 -0.000001510 -0.000000781 10 6 0.000000282 -0.000000412 0.000000559 11 6 0.000000355 0.000000191 0.000000728 12 6 0.000000324 0.000000072 0.000000289 13 6 0.000000194 0.000000381 0.000000199 14 6 0.000000025 0.000000210 -0.000000028 15 6 -0.000000142 0.000000523 -0.000000248 16 6 -0.000000152 0.000000079 -0.000000182 17 6 -0.000000066 -0.000000198 -0.000000369 18 6 -0.000000155 -0.000000435 -0.000000057 19 6 -0.000000382 -0.000001297 -0.000000709 20 6 -0.000000211 -0.000000535 -0.000000468 21 6 -0.000000211 -0.000000809 -0.000000497 22 6 -0.000000188 -0.000001068 -0.000000533 23 6 -0.000000359 -0.000001051 -0.000000528 24 6 -0.000000403 -0.000000795 -0.000000628 25 6 -0.000000232 -0.000000609 -0.000000423 26 6 0.000000166 0.000000518 0.000000164 27 6 0.000000124 0.000000539 0.000000160 28 6 0.000000123 0.000000818 0.000000174 29 6 0.000000250 0.000001011 0.000000368 30 6 0.000000230 0.000000951 0.000000482 31 6 0.000000109 0.000000780 0.000000248 32 1 0.000000302 -0.000000427 0.000000667 33 1 0.000000399 0.000000330 0.000000815 34 1 -0.000000067 -0.000000065 0.000000030 35 1 0.000000069 0.000000501 0.000000057 36 1 -0.000000145 -0.000000414 -0.000000266 37 1 -0.000000198 -0.000000796 -0.000000322 38 1 -0.000000285 -0.000001230 -0.000000519 39 1 -0.000000327 -0.000000847 -0.000000624 40 1 -0.000000232 -0.000000429 -0.000000458 41 1 0.000000012 0.000000446 0.000000068 42 1 0.000000257 0.000001184 0.000000437 43 1 0.000000286 0.000001111 0.000000537 44 1 0.000000245 0.000000217 0.000000467 45 1 0.000000100 -0.000000032 0.000000320 46 1 -0.000000143 0.000000434 -0.000000385 47 1 -0.000000152 0.000000551 -0.000000408 48 1 -0.000000063 0.000000712 -0.000000232 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001510 RMS 0.000000481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000171 RMS 0.000000040 Search for a local minimum. Step number 112 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 21 112 DE= 1.91D-11 DEPred=-1.08D-11 R=-1.77D+00 Trust test=-1.77D+00 RLast= 7.31D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00211 0.00298 0.00322 0.00403 0.00696 Eigenvalues --- 0.00850 0.00958 0.01332 0.01462 0.01654 Eigenvalues --- 0.01805 0.01914 0.02036 0.02072 0.02078 Eigenvalues --- 0.02139 0.02150 0.02169 0.02184 0.02194 Eigenvalues --- 0.02203 0.02211 0.02219 0.02236 0.02241 Eigenvalues --- 0.02261 0.02268 0.02282 0.02295 0.02403 Eigenvalues --- 0.02446 0.02500 0.03200 0.04547 0.04778 Eigenvalues --- 0.04873 0.05056 0.05445 0.05545 0.05598 Eigenvalues --- 0.05778 0.05927 0.06485 0.06688 0.07412 Eigenvalues --- 0.07438 0.08509 0.08653 0.09832 0.12704 Eigenvalues --- 0.14902 0.15357 0.15828 0.15902 0.15960 Eigenvalues --- 0.15992 0.16001 0.16002 0.16010 0.16019 Eigenvalues --- 0.16026 0.16093 0.16133 0.16939 0.18135 Eigenvalues --- 0.19078 0.19481 0.20754 0.21658 0.22108 Eigenvalues --- 0.22215 0.22870 0.23071 0.23490 0.23795 Eigenvalues --- 0.24227 0.24558 0.24802 0.24900 0.25010 Eigenvalues --- 0.25113 0.25387 0.25753 0.26226 0.26697 Eigenvalues --- 0.27450 0.28565 0.29545 0.29929 0.30754 Eigenvalues --- 0.32705 0.33547 0.34461 0.34499 0.34550 Eigenvalues --- 0.34685 0.34730 0.34786 0.35062 0.35349 Eigenvalues --- 0.35419 0.35448 0.35481 0.35497 0.35555 Eigenvalues --- 0.35678 0.35907 0.35994 0.36448 0.36998 Eigenvalues --- 0.39735 0.40970 0.41518 0.42207 0.42516 Eigenvalues --- 0.42960 0.44019 0.45497 0.45730 0.46805 Eigenvalues --- 0.46906 0.46961 0.47435 0.47701 0.47841 Eigenvalues --- 0.48076 0.48739 0.49264 0.51566 0.51809 Eigenvalues --- 0.52884 0.54165 0.54343 0.56757 0.59559 Eigenvalues --- 0.62344 0.68046 1.26602 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-2.68736049D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.10808970D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002128 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 0.00000 0.00000 0.00000 0.00000 3.27903 R2 3.23777 -0.00000 0.00000 -0.00000 -0.00000 3.23777 R3 2.55707 -0.00000 0.00000 0.00000 0.00000 2.55707 R4 2.53667 -0.00000 0.00000 -0.00000 -0.00000 2.53667 R5 2.64916 -0.00000 0.00000 -0.00000 -0.00000 2.64916 R6 1.84578 0.00000 0.00000 0.00000 0.00000 1.84578 R7 2.54818 0.00000 0.00000 0.00000 0.00000 2.54818 R8 2.54156 -0.00000 0.00000 0.00000 0.00000 2.54156 R9 2.72919 -0.00000 0.00000 -0.00000 -0.00000 2.72919 R10 2.49586 -0.00000 0.00000 -0.00000 -0.00000 2.49586 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49618 -0.00000 0.00000 -0.00000 -0.00000 2.49618 R13 2.46433 -0.00000 0.00000 -0.00000 -0.00000 2.46433 R14 2.60306 0.00000 0.00000 0.00000 0.00000 2.60306 R15 2.19649 -0.00000 0.00000 -0.00000 -0.00000 2.19649 R16 2.04433 0.00000 0.00000 0.00000 0.00000 2.04433 R17 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R18 2.93360 0.00000 0.00000 -0.00000 -0.00000 2.93360 R19 2.06229 -0.00000 0.00000 0.00000 0.00000 2.06229 R20 2.06255 0.00000 0.00000 0.00000 0.00000 2.06255 R21 2.95554 0.00000 0.00000 0.00000 0.00000 2.95554 R22 2.87914 0.00000 0.00000 0.00000 0.00000 2.87914 R23 2.89676 -0.00000 0.00000 -0.00000 -0.00000 2.89676 R24 2.84058 0.00000 0.00000 -0.00000 -0.00000 2.84058 R25 2.06661 0.00000 0.00000 -0.00000 -0.00000 2.06661 R26 2.06442 -0.00000 0.00000 -0.00000 -0.00000 2.06442 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59095 -0.00000 0.00000 -0.00000 -0.00000 2.59094 R30 2.04201 0.00000 0.00000 0.00000 0.00000 2.04201 R31 2.77577 -0.00000 0.00000 -0.00000 -0.00000 2.77577 R32 2.70034 -0.00000 0.00000 -0.00000 -0.00000 2.70034 R33 2.64985 -0.00000 0.00000 -0.00000 -0.00000 2.64985 R34 2.64868 -0.00000 0.00000 0.00000 0.00000 2.64868 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05052 0.00000 0.00000 0.00000 0.00000 2.05052 R37 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R38 2.04967 -0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64725 -0.00000 0.00000 0.00000 0.00000 2.64725 R40 2.61851 -0.00000 0.00000 -0.00000 -0.00000 2.61851 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 2.63625 -0.00000 0.00000 -0.00000 -0.00000 2.63625 R44 2.63798 0.00000 0.00000 0.00000 0.00000 2.63798 R45 2.61936 0.00000 0.00000 0.00000 0.00000 2.61936 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61876 -0.00000 0.00000 -0.00000 -0.00000 2.61876 R48 2.62818 0.00000 0.00000 0.00000 0.00000 2.62818 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61715 -0.00000 0.00000 -0.00000 -0.00000 2.61715 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56465 0.00000 0.00000 0.00000 0.00000 1.56465 A2 1.85758 -0.00000 0.00000 0.00000 0.00000 1.85758 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.11036 0.00000 0.00000 0.00000 0.00000 2.11036 A5 2.25826 -0.00000 0.00000 -0.00000 -0.00000 2.25826 A6 1.78747 -0.00000 0.00000 -0.00000 -0.00000 1.78747 A7 1.78454 0.00000 0.00000 -0.00000 -0.00000 1.78454 A8 1.96018 0.00000 0.00000 -0.00000 -0.00000 1.96018 A9 2.01053 0.00000 0.00000 0.00000 0.00000 2.01053 A10 2.12142 -0.00000 0.00000 -0.00000 -0.00000 2.12142 A11 2.15121 -0.00000 0.00000 -0.00000 -0.00000 2.15121 A12 1.92827 0.00000 0.00000 0.00000 0.00000 1.92827 A13 2.14580 0.00000 0.00000 0.00000 0.00000 2.14580 A14 2.20906 -0.00000 0.00000 -0.00000 -0.00000 2.20906 A15 1.96613 0.00000 0.00000 0.00000 0.00000 1.96613 A16 1.90001 -0.00000 0.00000 -0.00000 -0.00000 1.90001 A17 1.85811 -0.00000 0.00000 0.00000 0.00000 1.85811 A18 1.92877 -0.00000 0.00000 -0.00000 -0.00000 1.92877 A19 1.91261 -0.00000 0.00000 0.00000 0.00000 1.91261 A20 1.89580 0.00000 0.00000 -0.00000 -0.00000 1.89580 A21 1.91772 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D121 3.13842 0.00000 0.00000 -0.00000 -0.00000 3.13842 D122 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 D123 -0.00389 0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14058 0.00000 0.00000 0.00000 0.00000 3.14058 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=-9.257518D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963927 7.975239 6.692538 2 9 0 -2.001262 10.812191 2.800645 3 9 0 2.380797 9.369818 -0.041606 4 8 0 1.081697 8.427955 4.472778 5 7 0 1.113056 11.199954 5.092890 6 7 0 2.115477 10.928004 5.952820 7 7 0 2.702477 12.609307 4.559577 8 7 0 -0.488441 7.381184 6.490046 9 7 0 3.763516 4.213856 11.973990 10 6 0 3.041948 11.797881 5.593170 11 6 0 1.480413 12.199226 4.271088 12 6 0 -0.110830 10.433496 5.113689 13 6 0 -0.055745 9.193708 4.181045 14 6 0 -1.351869 8.340590 4.376920 15 6 0 -1.362344 7.116072 3.454839 16 6 0 -1.474213 7.892838 5.806629 17 6 0 -2.183559 7.277743 8.049045 18 6 0 -0.863939 7.032997 7.768804 19 6 0 2.979736 4.694525 11.262891 20 6 0 0.123598 6.439554 8.679948 21 6 0 -0.114763 6.363672 10.059697 22 6 0 0.815702 5.790181 10.909672 23 6 0 2.015250 5.284739 10.389202 24 6 0 2.268864 5.362406 9.013679 25 6 0 1.328752 5.935239 8.172198 26 6 0 0.065417 9.648016 2.731834 27 6 0 1.181931 9.294131 1.974006 28 6 0 1.294471 9.726226 0.661790 29 6 0 0.328222 10.510804 0.052517 30 6 0 -0.790360 10.871020 0.796339 31 6 0 -0.900855 10.438655 2.107410 32 1 0 3.995474 11.851809 6.101302 33 1 0 0.834170 12.593244 3.499035 34 1 0 0.907119 7.988419 5.327388 35 1 0 -2.211775 8.973378 4.140051 36 1 0 -2.733600 7.070150 8.955701 37 1 0 -1.028457 6.771496 10.479526 38 1 0 0.624297 5.738311 11.976026 39 1 0 3.197536 4.971576 8.611794 40 1 0 1.519887 5.989453 7.106323 41 1 0 1.956957 8.682334 2.418514 42 1 0 0.450740 10.829931 -0.976322 43 1 0 -1.578963 11.482781 0.372261 44 1 0 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6.330186 9.522014 4.977405 5.915257 18 C 2.540889 6.344951 8.774483 4.073720 5.332219 19 C 8.184030 11.569174 12.247806 7.977887 9.158276 20 C 3.980067 7.628970 9.473484 4.750997 6.042137 21 C 4.696024 8.720208 10.830562 6.075067 7.040337 22 C 6.069950 9.945460 11.627288 6.961480 7.949152 23 C 6.759905 10.211331 11.208178 6.764273 7.990910 24 C 6.292590 9.302468 9.903033 5.605955 7.126390 25 C 4.977759 7.982933 8.964915 4.467703 6.102941 26 C 5.259495 2.373014 3.623582 2.356324 3.013411 27 C 6.418112 3.622230 2.346423 2.646539 3.655727 28 C 7.587479 4.076257 1.342347 4.031676 4.673268 29 C 7.833085 3.615181 2.350270 4.944157 5.147451 30 C 6.919184 2.342432 3.607214 4.794723 4.710790 31 C 5.598937 1.353145 4.065700 3.683530 3.680830 32 H 7.988155 6.923581 6.819295 4.781733 3.122521 33 H 6.778642 3.420464 5.031766 4.284750 2.135278 34 H 4.104730 4.776693 5.736383 0.976743 3.226664 35 H 2.842043 2.284635 6.223756 3.354869 4.113399 36 H 2.448293 7.240435 10.601748 6.041252 6.839105 37 H 4.419990 8.731481 11.360832 6.578573 7.294735 38 H 6.767159 10.808581 12.676617 7.983867 8.800341 39 H 7.118227 9.742162 9.741300 5.792648 7.451203 40 H 4.921296 7.361803 7.953674 3.615779 5.600781 41 H 6.556095 4.511077 2.589298 2.247397 3.768669 42 H 8.866828 4.503122 2.594367 5.988346 6.116447 43 H 7.359815 2.554423 4.507282 5.764140 5.441626 44 H 4.149885 2.310159 6.143990 3.358791 2.072646 45 H 3.491394 3.838474 6.765821 2.722264 2.042162 46 H 4.205788 4.649471 5.472877 2.618293 5.172281 47 H 3.463378 4.388216 6.570841 3.938013 5.954074 48 H 4.608658 3.470423 4.877696 3.354514 5.254031 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432712 6.421989 0.000000 9 N 9.167895 11.250907 7.627892 0.000000 10 C 1.320751 1.357191 5.724967 9.937452 0.000000 11 C 2.201712 1.320921 5.658065 11.327550 2.085035 12 C 2.430046 3.599429 3.369505 10.037838 3.468639 13 C 3.295630 4.406517 2.967147 10.005782 4.286201 14 C 4.604417 5.890079 2.476140 10.045524 5.721691 15 C 5.732886 6.922345 3.169618 10.357279 6.774185 16 C 4.703135 6.422224 1.304069 8.888479 5.974164 17 C 6.016666 8.029652 2.305341 7.756306 7.332727 18 C 5.229321 7.356201 1.377481 6.858898 6.534023 19 C 8.234079 10.375696 6.482780 1.162331 9.088854 20 C 5.617027 7.854549 2.461083 5.390125 6.837882 21 C 6.532498 8.786133 3.730599 4.829831 7.710079 22 C 7.256515 9.507056 4.874953 3.508159 8.325492 23 C 7.178995 9.386485 5.085958 2.591288 8.153346 24 C 6.353602 8.517313 4.248166 3.509500 7.328907 25 C 5.520170 7.712414 2.867504 4.831652 6.630007 26 C 4.026893 4.366231 4.423737 11.341229 4.654987 27 C 4.401365 4.470753 5.181132 11.509711 4.777738 28 C 5.487561 5.048503 6.530434 12.823739 5.627072 29 C 6.179152 5.509482 7.204391 13.913098 6.302358 30 C 5.919159 5.420656 6.684939 13.783885 6.209287 31 C 4.911711 4.869174 5.359638 12.563991 5.435413 32 H 2.099964 2.150013 6.343746 9.637458 1.081812 33 H 3.230455 2.148390 6.153132 12.272737 3.145201 34 H 3.239206 5.016518 1.915227 8.159880 4.374944 35 H 5.082500 6.127468 3.320759 10.942017 6.139298 36 H 6.885774 8.919591 3.349169 7.712393 8.186270 37 H 6.903039 9.112942 4.071766 5.633644 8.106122 38 H 8.089224 10.321489 5.833798 3.489793 9.127118 39 H 6.612112 8.660282 4.888195 3.492683 7.465569 40 H 5.106328 7.190751 2.519939 5.646308 6.192264 41 H 4.190404 4.534432 4.924464 10.702246 4.578458 42 H 7.126990 6.235598 8.277836 14.915010 7.128080 43 H 6.715601 6.093718 7.445779 14.696239 6.979255 44 H 3.257742 3.958137 4.082526 10.968940 4.115929 45 H 2.515382 4.185040 2.759197 9.212356 3.745356 46 H 5.631209 6.950427 2.986332 9.629682 6.655983 47 H 6.631673 7.912926 3.468294 10.537644 7.735494 48 H 6.078905 6.931774 4.176431 11.319063 6.977635 11 12 13 14 15 11 C 0.000000 12 C 2.521871 0.000000 13 C 3.376541 1.552397 0.000000 14 C 4.787702 2.542295 1.564006 0.000000 15 C 5.880985 3.914509 2.559521 1.532902 0.000000 16 C 5.443591 2.965455 2.519293 1.503169 2.479273 17 C 7.205459 4.782394 4.812477 3.912269 4.669824 18 C 6.664827 4.379521 4.265427 3.667799 4.343455 19 C 10.365993 8.961031 8.922407 8.914773 9.256524 20 C 7.379215 5.359546 5.278036 4.930211 5.474255 21 C 8.372949 6.405192 6.524656 6.142686 6.763632 22 C 9.251405 7.484133 7.590642 7.340286 7.878859 23 C 9.248108 7.672089 7.623010 7.538119 7.927630 24 C 8.357986 6.825600 6.590678 6.593847 6.867439 25 C 7.381002 5.626828 5.335143 5.232167 5.557863 26 C 3.298513 2.514215 1.523578 2.534634 2.995326 27 C 3.715542 3.581480 2.532380 3.619859 3.661986 28 C 4.379193 4.721706 3.806811 4.767106 4.655394 29 C 4.687713 5.080768 4.350507 5.121816 5.094900 30 C 4.358259 4.392346 3.848281 4.420286 4.636208 31 C 3.667636 3.108357 2.562043 3.123455 3.614982 32 H 3.129842 4.455190 5.212030 6.625423 7.624775 33 H 1.081178 2.857385 3.579656 4.861535 5.901360 34 H 4.378965 2.657121 1.921961 2.475972 3.068859 35 H 4.904643 2.737497 2.167646 1.093602 2.154212 36 H 8.124711 5.740390 5.871776 4.948579 5.669386 37 H 8.619709 6.560830 6.817928 6.309393 7.041054 38 H 10.091701 8.347266 8.553594 8.271850 8.857517 39 H 8.604020 7.281112 6.931217 7.069758 7.210101 40 H 6.826521 5.136083 4.615963 4.607001 4.786425 41 H 4.003455 3.821817 2.723782 3.860114 3.813779 42 H 5.520010 6.128684 5.434352 6.172797 6.059307 43 H 5.007387 5.073219 4.697539 5.095314 5.349519 44 H 2.723466 1.091316 2.188169 2.813053 4.223481 45 H 3.300827 1.091453 2.176489 2.731045 4.174187 46 H 6.060770 4.218439 2.781334 2.167862 1.092443 47 H 6.834325 4.708121 3.511275 2.170684 1.092973 48 H 5.862043 4.237242 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735481 6.607680 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719644 3.026246 2.501490 3.716134 1.402242 22 C 5.975444 4.403588 3.772379 2.451178 2.423296 23 C 6.322856 5.203690 4.267625 1.428957 2.798838 24 C 5.540657 4.941973 3.762319 2.451604 2.423591 25 C 4.157490 3.762155 2.485095 3.717191 1.401621 26 C 3.860761 6.240899 5.750921 10.286364 6.758526 27 C 4.869057 7.231766 6.548129 10.520070 7.364668 28 C 6.123421 8.524276 7.900751 11.855019 8.744371 29 C 6.573608 8.983662 8.547366 12.904732 9.541987 30 C 5.868580 8.213062 7.959340 12.724442 9.089802 31 C 4.527046 6.851257 6.606909 11.483765 7.761480 32 H 6.758532 7.930714 7.043821 8.882593 7.136760 33 H 5.722538 7.619963 7.213242 11.281431 8.075561 34 H 2.430956 4.179086 3.163856 7.097583 3.775254 35 H 2.118737 4.261010 4.330079 9.797715 5.699552 36 H 3.489918 1.080586 2.214890 6.603706 2.938923 37 H 4.826186 2.738208 2.728271 4.581821 2.162382 38 H 6.863468 5.067059 4.646696 2.673227 3.406842 39 H 6.182876 5.881434 4.632026 2.674418 3.407154 40 H 3.778454 4.032855 2.685236 4.591847 2.151397 41 H 4.886262 7.128789 6.269240 9.755599 6.899046 42 H 7.638088 10.050612 9.624049 13.922549 10.612539 43 H 6.513909 8.773875 8.661447 13.618663 9.866636 44 H 3.379840 5.135998 5.003897 9.876004 6.124079 45 H 2.551911 3.918836 3.530729 8.121781 4.475402 46 H 2.763979 4.793456 4.183916 8.566037 5.079268 47 H 2.689683 4.480806 4.392783 9.428151 5.578142 48 H 3.434282 5.703984 5.399763 10.234438 6.521948 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426822 1.400862 0.000000 25 C 2.414528 2.788912 2.410298 1.385654 0.000000 26 C 8.032245 9.073195 9.026368 7.917273 6.706586 27 C 8.697552 9.605099 9.358695 8.136146 7.051333 28 C 10.080346 10.988210 10.717690 9.473458 8.413025 29 C 10.841522 11.849039 11.704908 10.515441 9.373690 30 C 10.323876 11.431267 11.449935 10.355112 9.124465 31 C 8.970078 10.101223 10.181090 9.138488 7.876138 32 H 7.917234 8.365089 8.089115 7.319527 6.812181 33 H 9.096721 10.059799 10.113536 9.206230 8.149362 34 H 5.106740 6.000208 5.844638 4.726418 3.533591 35 H 6.800752 8.070076 8.397957 7.541054 6.166346 36 H 2.928520 4.248984 5.272020 5.286246 4.290059 37 H 1.085087 2.132821 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158354 3.409019 3.873519 39 H 3.873716 3.409324 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394010 2.142933 1.084233 41 H 8.249600 9.042499 8.664809 7.390224 6.406719 42 H 11.918934 12.915461 12.742526 11.532542 10.412700 43 H 11.054210 12.213809 12.315567 11.266714 10.003451 44 H 7.090854 8.248149 8.557972 7.779328 6.543237 45 H 5.418957 6.518609 6.814162 6.092896 4.902408 46 H 6.434520 7.421077 7.300053 6.144435 4.914845 47 H 6.773552 7.929201 8.084590 7.121573 5.810535 48 H 7.826556 8.928639 8.928149 7.816271 6.534868 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395957 2.380279 2.723385 2.395500 1.384939 32 H 5.626310 5.611801 6.434424 7.199641 7.211711 33 H 3.139100 3.651137 4.059757 4.058451 3.593010 34 H 3.193686 3.609097 4.993778 5.875526 5.632160 35 H 2.761126 4.038796 4.995882 5.052049 4.099009 36 H 7.294958 8.307920 9.595262 10.023948 9.208582 37 H 8.336526 9.142941 10.512581 11.159996 10.517932 38 H 10.052524 10.629921 12.015180 12.846572 12.382704 39 H 8.139606 8.173577 9.456792 10.591375 10.572988 40 H 5.885297 6.113574 7.452938 8.462792 8.305590 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411440 3.870182 3.380227 2.164331 1.084430 44 H 2.738362 3.986808 4.924686 4.980569 4.046575 45 H 3.459716 4.486824 5.711446 6.134234 5.429872 46 H 3.321292 3.651947 4.734081 5.439960 5.222888 47 H 4.004647 4.723698 5.636632 5.958199 5.404405 48 H 2.663040 3.187350 3.924802 4.234175 3.847353 31 32 33 34 35 31 C 0.000000 32 H 6.474736 0.000000 33 H 3.096641 4.161173 0.000000 34 H 4.431781 5.006263 4.955060 0.000000 35 H 2.827929 7.117711 4.774109 3.479571 0.000000 36 H 7.848877 8.734547 8.544517 5.221370 5.204331 37 H 9.140933 8.379637 9.278437 5.636655 6.814504 38 H 11.036708 9.124258 10.903832 7.024768 8.939322 39 H 9.433598 7.367285 9.477111 5.013449 8.079080 40 H 7.116496 6.442501 7.555978 2.745170 5.623866 41 H 3.368759 5.269160 4.209916 3.169421 4.519594 42 H 3.389588 7.981362 4.825465 6.929591 6.059129 43 H 2.135596 8.002026 4.102810 6.553201 4.570973 44 H 2.802976 5.152989 2.684236 3.639716 2.561259 45 H 4.102921 4.594125 3.789910 2.552692 3.023438 46 H 4.246934 7.399134 6.235512 2.645291 3.062039 47 H 4.425975 8.583117 6.822670 3.878723 2.513591 48 H 3.064514 7.871962 5.722039 3.742021 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306241 0.000000 38 H 4.708677 2.457353 0.000000 39 H 6.300846 4.958543 4.304358 0.000000 40 H 4.762379 4.299319 4.957738 2.473261 0.000000 41 H 8.205808 8.805902 10.089069 7.325672 5.423854 42 H 11.086977 12.243176 13.918263 11.567073 9.481690 43 H 9.720079 11.164947 13.133950 11.536924 9.226435 44 H 6.026932 7.105298 9.057717 8.292731 6.097802 45 H 4.824243 5.524310 7.339413 6.662774 4.587167 46 H 5.804910 6.869982 8.446137 6.371971 4.036490 47 H 5.371501 6.958571 8.857944 7.541251 5.154878 48 H 6.700665 8.106390 9.918053 8.081846 5.697026 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953017 2.522813 0.000000 44 H 4.472758 5.980395 4.525143 0.000000 45 H 4.562841 7.193157 6.080593 1.772827 0.000000 46 H 3.490852 6.395500 6.058335 4.762405 4.401566 47 H 4.892012 6.872574 5.984580 4.908073 4.821360 48 H 3.550089 5.131428 4.545189 4.413757 4.734835 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305669 0.0724291 0.0656209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9869279087 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= 0.000015 0.000006 -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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 757. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 3009 2537. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 757. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2450 1406. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 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 -0.000000073 0.000000066 -0.000000193 2 9 0.000000241 0.000000694 0.000000405 3 9 0.000000138 0.000000834 0.000000153 4 8 0.000000031 0.000000158 -0.000000008 5 7 0.000000352 -0.000000006 0.000000559 6 7 0.000000118 -0.000000165 0.000000345 7 7 0.000000518 0.000000005 0.000000774 8 7 -0.000000166 -0.000000084 -0.000000239 9 7 -0.000000410 -0.000001512 -0.000000762 10 6 0.000000255 -0.000000269 0.000000725 11 6 0.000000244 0.000000009 0.000000710 12 6 0.000000079 0.000000116 0.000000380 13 6 -0.000000030 0.000000268 0.000000033 14 6 -0.000000025 0.000000388 -0.000000071 15 6 -0.000000065 0.000000521 -0.000000281 16 6 0.000000066 0.000000056 -0.000000018 17 6 -0.000000187 -0.000000307 -0.000000151 18 6 -0.000000070 -0.000000245 -0.000000522 19 6 -0.000000561 -0.000001191 -0.000000855 20 6 -0.000000192 -0.000000611 -0.000000371 21 6 -0.000000209 -0.000000851 -0.000000274 22 6 -0.000000174 -0.000001126 -0.000000556 23 6 -0.000000228 -0.000001104 -0.000000578 24 6 -0.000000265 -0.000000844 -0.000000358 25 6 -0.000000200 -0.000000595 -0.000000493 26 6 0.000000103 0.000000525 0.000000230 27 6 0.000000053 0.000000602 0.000000168 28 6 0.000000143 0.000000793 0.000000292 29 6 0.000000214 0.000001011 0.000000347 30 6 0.000000218 0.000000982 0.000000415 31 6 0.000000220 0.000000690 0.000000427 32 1 0.000000282 -0.000000420 0.000000634 33 1 0.000000351 0.000000324 0.000000716 34 1 -0.000000051 -0.000000059 -0.000000057 35 1 0.000000038 0.000000442 0.000000073 36 1 -0.000000184 -0.000000382 -0.000000288 37 1 -0.000000216 -0.000000839 -0.000000346 38 1 -0.000000317 -0.000001247 -0.000000552 39 1 -0.000000357 -0.000000788 -0.000000656 40 1 -0.000000226 -0.000000379 -0.000000474 41 1 0.000000047 0.000000418 0.000000018 42 1 0.000000240 0.000001191 0.000000421 43 1 0.000000297 0.000001114 0.000000527 44 1 0.000000213 0.000000235 0.000000479 45 1 0.000000171 -0.000000106 0.000000251 46 1 -0.000000180 0.000000402 -0.000000387 47 1 -0.000000169 0.000000563 -0.000000389 48 1 -0.000000075 0.000000721 -0.000000202 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001512 RMS 0.000000481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000256 RMS 0.000000049 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= 0.00D+00 DEPred=-9.26D-12 R=-0.00D+00 Trust test=-0.00D+00 RLast= 6.84D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00204 0.00316 0.00334 0.00408 0.00675 Eigenvalues --- 0.00850 0.00949 0.01319 0.01480 0.01655 Eigenvalues --- 0.01805 0.01914 0.02036 0.02072 0.02078 Eigenvalues --- 0.02139 0.02147 0.02168 0.02184 0.02194 Eigenvalues --- 0.02203 0.02211 0.02219 0.02236 0.02241 Eigenvalues --- 0.02261 0.02268 0.02285 0.02294 0.02396 Eigenvalues --- 0.02447 0.02500 0.03190 0.04541 0.04782 Eigenvalues --- 0.04849 0.05063 0.05429 0.05536 0.05596 Eigenvalues --- 0.05774 0.05927 0.06454 0.06697 0.07396 Eigenvalues --- 0.07461 0.08509 0.08647 0.09829 0.12717 Eigenvalues --- 0.14903 0.15365 0.15763 0.15904 0.15959 Eigenvalues --- 0.15993 0.16001 0.16002 0.16009 0.16019 Eigenvalues --- 0.16027 0.16091 0.16135 0.16945 0.17988 Eigenvalues --- 0.19080 0.19488 0.20818 0.21556 0.22085 Eigenvalues --- 0.22171 0.22865 0.23077 0.23495 0.23796 Eigenvalues --- 0.24235 0.24539 0.24801 0.24900 0.25010 Eigenvalues --- 0.25113 0.25381 0.25755 0.26219 0.26712 Eigenvalues --- 0.27488 0.28568 0.29546 0.29955 0.30750 Eigenvalues --- 0.32693 0.33524 0.34462 0.34495 0.34549 Eigenvalues --- 0.34669 0.34712 0.34785 0.35067 0.35350 Eigenvalues --- 0.35419 0.35443 0.35480 0.35497 0.35555 Eigenvalues --- 0.35679 0.35909 0.35992 0.36428 0.36911 Eigenvalues --- 0.39717 0.40868 0.41534 0.42170 0.42521 Eigenvalues --- 0.42987 0.43955 0.45495 0.45800 0.46806 Eigenvalues --- 0.46905 0.46954 0.47386 0.47703 0.47840 Eigenvalues --- 0.48073 0.48717 0.49297 0.51470 0.51815 Eigenvalues --- 0.52923 0.54183 0.54343 0.56758 0.59586 Eigenvalues --- 0.62400 0.67922 1.26571 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-5.12716285D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.04196206D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003165 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 -0.00000 0.00000 -0.00000 -0.00000 3.27903 R2 3.23777 0.00000 0.00000 0.00000 0.00000 3.23777 R3 2.55707 -0.00000 0.00000 -0.00000 -0.00000 2.55707 R4 2.53667 0.00000 0.00000 0.00000 0.00000 2.53667 R5 2.64916 0.00000 0.00000 0.00000 0.00000 2.64916 R6 1.84578 0.00000 0.00000 -0.00000 -0.00000 1.84578 R7 2.54818 -0.00000 0.00000 -0.00000 -0.00000 2.54818 R8 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R9 2.72919 0.00000 0.00000 0.00000 0.00000 2.72919 R10 2.49586 -0.00000 0.00000 0.00000 0.00000 2.49586 R11 2.56472 -0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49618 0.00000 0.00000 0.00000 0.00000 2.49618 R13 2.46433 -0.00000 0.00000 -0.00000 -0.00000 2.46433 R14 2.60306 -0.00000 0.00000 -0.00000 -0.00000 2.60306 R15 2.19649 0.00000 0.00000 0.00000 0.00000 2.19649 R16 2.04433 -0.00000 0.00000 0.00000 0.00000 2.04433 R17 2.04313 0.00000 0.00000 -0.00000 -0.00000 2.04313 R18 2.93360 -0.00000 0.00000 0.00000 0.00000 2.93361 R19 2.06229 0.00000 0.00000 -0.00000 -0.00000 2.06229 R20 2.06255 -0.00000 0.00000 -0.00000 -0.00000 2.06255 R21 2.95554 -0.00000 0.00000 -0.00000 -0.00000 2.95554 R22 2.87914 -0.00000 0.00000 -0.00000 -0.00000 2.87914 R23 2.89676 -0.00000 0.00000 0.00000 0.00000 2.89677 R24 2.84058 -0.00000 0.00000 0.00000 0.00000 2.84058 R25 2.06661 -0.00000 0.00000 0.00000 0.00000 2.06661 R26 2.06442 -0.00000 0.00000 -0.00000 -0.00000 2.06442 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06500 -0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59094 0.00000 0.00000 0.00000 0.00000 2.59095 R30 2.04201 0.00000 0.00000 -0.00000 -0.00000 2.04201 R31 2.77577 0.00000 0.00000 0.00000 0.00000 2.77577 R32 2.70034 -0.00000 0.00000 -0.00000 -0.00000 2.70034 R33 2.64985 0.00000 0.00000 0.00000 0.00000 2.64985 R34 2.64868 0.00000 0.00000 -0.00000 -0.00000 2.64868 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05052 0.00000 0.00000 -0.00000 -0.00000 2.05052 R37 2.64918 -0.00000 0.00000 0.00000 0.00000 2.64918 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64725 -0.00000 0.00000 -0.00000 -0.00000 2.64725 R40 2.61851 0.00000 0.00000 0.00000 0.00000 2.61851 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 2.63625 -0.00000 0.00000 0.00000 0.00000 2.63625 R44 2.63798 -0.00000 0.00000 -0.00000 -0.00000 2.63798 R45 2.61936 -0.00000 0.00000 -0.00000 -0.00000 2.61936 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61876 0.00000 0.00000 0.00000 0.00000 2.61876 R48 2.62818 0.00000 0.00000 -0.00000 -0.00000 2.62818 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61715 0.00000 0.00000 0.00000 0.00000 2.61716 R51 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56465 -0.00000 0.00000 -0.00000 -0.00000 1.56465 A2 1.85758 0.00000 0.00000 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0.00000 0.00000 0.01441 D103 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D104 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D105 -0.01260 0.00000 0.00000 -0.00000 -0.00000 -0.01260 D106 3.12606 0.00000 0.00000 0.00000 0.00000 3.12607 D107 -3.13848 0.00000 0.00000 -0.00000 -0.00000 -3.13848 D108 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D109 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D110 -0.00037 0.00000 0.00000 -0.00000 -0.00000 -0.00037 D111 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D112 -3.14090 -0.00000 0.00000 -0.00000 -0.00000 -3.14090 D113 -3.14117 -0.00000 0.00000 -0.00000 -0.00000 -3.14117 D114 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D115 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D116 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D117 0.00007 -0.00000 0.00000 -0.00000 -0.00000 0.00007 D118 -3.14079 -0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D120 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D121 3.13842 0.00000 0.00000 0.00000 0.00000 3.13842 D122 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D123 -0.00389 -0.00000 0.00000 0.00000 0.00000 -0.00389 D124 3.14058 -0.00000 0.00000 -0.00000 -0.00000 3.14058 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 0.000032 0.000004 NO Predicted change in Energy=-2.110079D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963932 7.975229 6.692536 2 9 0 -2.001259 10.812203 2.800649 3 9 0 2.380778 9.369798 -0.041618 4 8 0 1.081693 8.427957 4.472776 5 7 0 1.113069 11.199949 5.092887 6 7 0 2.115475 10.928005 5.952836 7 7 0 2.702512 12.609278 4.559572 8 7 0 -0.488440 7.381195 6.490051 9 7 0 3.763522 4.213873 11.973995 10 6 0 3.041959 11.797868 5.593186 11 6 0 1.480448 12.199202 4.271072 12 6 0 -0.110825 10.433503 5.113686 13 6 0 -0.055748 9.193713 4.181043 14 6 0 -1.351873 8.340599 4.376924 15 6 0 -1.362359 7.116082 3.454842 16 6 0 -1.474213 7.892845 5.806633 17 6 0 -2.183563 7.277730 8.049042 18 6 0 -0.863940 7.032998 7.768804 19 6 0 2.979741 4.694538 11.262895 20 6 0 0.123598 6.439556 8.679950 21 6 0 -0.114786 6.363625 10.059692 22 6 0 0.815680 5.790137 10.909667 23 6 0 2.015254 5.284748 10.389204 24 6 0 2.268892 5.362465 9.013689 25 6 0 1.328778 5.935293 8.172207 26 6 0 0.065411 9.648017 2.731831 27 6 0 1.181920 9.294123 1.974000 28 6 0 1.294457 9.726214 0.661782 29 6 0 0.328210 10.510796 0.052512 30 6 0 -0.790366 10.871021 0.796338 31 6 0 -0.900858 10.438660 2.107410 32 1 0 3.995477 11.851796 6.101331 33 1 0 0.834221 12.593211 3.499001 34 1 0 0.907116 7.988424 5.327387 35 1 0 -2.211778 8.973390 4.140060 36 1 0 -2.733607 7.070131 8.955695 37 1 0 -1.028502 6.771405 10.479516 38 1 0 0.624257 5.738228 11.976016 39 1 0 3.197583 4.971676 8.611809 40 1 0 1.519931 5.989545 7.106338 41 1 0 1.956945 8.682322 2.418505 42 1 0 0.450725 10.829920 -0.976329 43 1 0 -1.578967 11.482786 0.372262 44 1 0 -0.940215 11.085505 4.834441 45 1 0 -0.254941 10.108845 6.145720 46 1 0 -0.479332 6.499207 3.636943 47 1 0 -2.254911 6.511478 3.634830 48 1 0 -1.362600 7.423920 2.406347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911410 0.000000 3 F 8.709740 5.418604 0.000000 4 O 4.636742 4.240900 4.791079 0.000000 5 N 5.438717 3.886353 5.596398 2.840679 0.000000 6 N 5.921690 5.186251 6.199345 3.083751 1.348438 7 N 7.624469 5.333737 5.636372 4.485312 2.190196 8 N 2.553808 5.260429 7.406055 2.762323 4.370329 9 N 9.343459 12.685461 13.148022 9.012158 10.157746 10 C 7.203601 5.848406 6.171199 4.056385 2.080486 11 C 6.592264 4.025940 5.235973 3.797628 1.344936 12 C 4.083638 3.011194 5.823805 2.419727 1.444226 13 C 4.031108 2.882709 4.878374 1.401878 2.494509 14 C 2.845046 3.002527 5.874985 2.437019 3.842450 15 C 3.712928 3.807555 5.596029 2.954758 5.048654 16 C 1.735187 4.223312 7.158518 2.932265 4.259155 17 C 1.713355 6.330194 9.522012 4.977408 5.915271 18 C 2.540889 6.344955 8.774481 4.073721 5.332221 19 C 8.184031 11.569174 12.247809 7.977890 9.158266 20 C 3.980068 7.628973 9.473485 4.750999 6.042136 21 C 4.696023 8.720225 10.830576 6.075086 7.040371 22 C 6.069949 9.945474 11.627302 6.961496 7.949179 23 C 6.759906 10.211332 11.208180 6.764276 7.990903 24 C 6.292593 9.302457 9.903021 5.605941 7.126348 25 C 4.977762 7.982921 8.964901 4.467686 6.102897 26 C 5.259498 2.373014 3.623582 2.356324 3.013414 27 C 6.418112 3.622230 2.346423 2.646540 3.655731 28 C 7.587478 4.076257 1.342347 4.031676 4.673273 29 C 7.833086 3.615182 2.350270 4.944157 5.147457 30 C 6.919188 2.342432 3.607214 4.794723 4.710796 31 C 5.598942 1.353145 4.065700 3.683529 3.680834 32 H 7.988158 6.923591 6.819339 4.781736 3.122521 33 H 6.778672 3.420473 5.031721 4.284720 2.135277 34 H 4.104731 4.776691 5.736382 0.976743 3.226655 35 H 2.842041 2.284638 6.223756 3.354870 4.113400 36 H 2.448293 7.240443 10.601747 6.041255 6.839123 37 H 4.419988 8.731512 11.360858 6.578603 7.294800 38 H 6.767158 10.808604 12.676640 7.983890 8.800387 39 H 7.118230 9.742140 9.741275 5.792622 7.451134 40 H 4.921300 7.361778 7.953643 3.615737 5.600700 41 H 6.556093 4.511077 2.589297 2.247398 3.768672 42 H 8.866828 4.503122 2.594368 5.988346 6.116453 43 H 7.359820 2.554423 4.507282 5.764140 5.441632 44 H 4.149911 2.310156 6.143989 3.358791 2.072648 45 H 3.491411 3.838468 6.765823 2.722263 2.042161 46 H 4.205774 4.649472 5.472872 2.618300 5.172281 47 H 3.463357 4.388215 6.570835 3.938016 5.954072 48 H 4.608646 3.470421 4.877689 3.354518 5.254030 6 7 8 9 10 6 N 0.000000 7 N 2.261078 0.000000 8 N 4.432700 6.421975 0.000000 9 N 9.167878 11.250877 7.627893 0.000000 10 C 1.320751 1.357191 5.724952 9.937422 0.000000 11 C 2.201712 1.320922 5.658054 11.327530 2.085035 12 C 2.430045 3.599430 3.369504 10.037839 3.468639 13 C 3.295638 4.406514 2.967146 10.005784 4.286206 14 C 4.604418 5.890077 2.476141 10.045527 5.721692 15 C 5.732893 6.922341 3.169623 10.357289 6.774190 16 C 4.703130 6.422221 1.304069 8.888479 5.974159 17 C 6.016669 8.029665 2.305341 7.756307 7.332731 18 C 5.229315 7.356198 1.377481 6.858899 6.534015 19 C 8.234063 10.375668 6.482781 1.162331 9.088826 20 C 5.617018 7.854538 2.461083 5.390125 6.837868 21 C 6.532526 8.786164 3.730604 4.829830 7.710105 22 C 7.256536 9.507077 4.874957 3.508158 8.325510 23 C 7.178980 9.386462 5.085959 2.591288 8.153321 24 C 6.353550 8.517246 4.248165 3.509500 7.328839 25 C 5.520115 7.712350 2.867501 4.831652 6.629941 26 C 4.026910 4.366234 4.423736 11.341231 4.655002 27 C 4.401390 4.470753 5.181131 11.509714 4.777760 28 C 5.487588 5.048509 6.530433 12.823741 5.627100 29 C 6.179176 5.509494 7.204390 13.913101 6.302385 30 C 5.919176 5.420670 6.684939 13.783887 6.209309 31 C 4.911723 4.869184 5.359638 12.563993 5.435429 32 H 2.099965 2.150013 6.343729 9.637420 1.081812 33 H 3.230454 2.148390 6.153123 12.272720 3.145201 34 H 3.239206 5.016501 1.915226 8.159883 4.374936 35 H 5.082500 6.127472 3.320759 10.942018 6.139300 36 H 6.885778 8.919609 3.349170 7.712395 8.186277 37 H 6.903096 9.113010 4.071774 5.633643 8.106183 38 H 8.089265 10.321536 5.833802 3.489792 9.127160 39 H 6.612030 8.660178 4.888190 3.492685 7.465467 40 H 5.106234 7.190645 2.519932 5.646308 6.192158 41 H 4.190433 4.534426 4.924462 10.702250 4.578480 42 H 7.127015 6.235612 8.277836 14.915012 7.128109 43 H 6.715616 6.093735 7.445780 14.696241 6.979275 44 H 3.257738 3.958143 4.082530 10.968942 4.115928 45 H 2.515373 4.185040 2.759195 9.212358 3.745350 46 H 5.631220 6.950420 2.986338 9.629694 6.655989 47 H 6.631676 7.912923 3.468301 10.537656 7.735496 48 H 6.078915 6.931771 4.176436 11.319073 6.977643 11 12 13 14 15 11 C 0.000000 12 C 2.521872 0.000000 13 C 3.376532 1.552397 0.000000 14 C 4.787699 2.542295 1.564005 0.000000 15 C 5.880977 3.914509 2.559521 1.532902 0.000000 16 C 5.443591 2.965459 2.519294 1.503169 2.479272 17 C 7.205478 4.782412 4.812483 3.912268 4.669815 18 C 6.664830 4.379529 4.265430 3.667799 4.343454 19 C 10.365976 8.961032 8.922409 8.914776 9.256533 20 C 7.379212 5.359553 5.278039 4.930214 5.474258 21 C 8.372984 6.405225 6.524676 6.142692 6.763629 22 C 9.251431 7.484161 7.590658 7.340291 7.878858 23 C 9.248094 7.672092 7.623012 7.538122 7.927637 24 C 8.357933 6.825578 6.590666 6.593846 6.867455 25 C 7.380950 5.626803 5.335129 5.232166 5.557878 26 C 3.298505 2.514215 1.523577 2.534633 2.995324 27 C 3.715527 3.581481 2.532380 3.619857 3.661982 28 C 4.379181 4.721707 3.806811 4.767103 4.655389 29 C 4.687709 5.080768 4.350507 5.121814 5.094896 30 C 4.358261 4.392345 3.848280 4.420286 4.636204 31 C 3.667637 3.108355 2.562042 3.123454 3.614980 32 H 3.129842 4.455190 5.212038 6.625424 7.624782 33 H 1.081178 2.857386 3.579639 4.861529 5.901344 34 H 4.378946 2.657120 1.921960 2.475972 3.068863 35 H 4.904647 2.737496 2.167646 1.093602 2.154212 36 H 8.124735 5.740409 5.871782 4.948577 5.669375 37 H 8.619779 6.560887 6.817961 6.309403 7.041045 38 H 10.091750 8.347307 8.553618 8.271857 8.857513 39 H 8.603934 7.281071 6.931193 7.069755 7.210121 40 H 6.826429 5.136030 4.615929 4.606996 4.786450 41 H 4.003436 3.821820 2.723784 3.860111 3.813775 42 H 5.520007 6.128684 5.434352 6.172795 6.059302 43 H 5.007393 5.073217 4.697539 5.095314 5.349516 44 H 2.723475 1.091316 2.188170 2.813057 4.223484 45 H 3.300830 1.091452 2.176488 2.731042 4.174186 46 H 6.060759 4.218443 2.781336 2.167863 1.092443 47 H 6.834319 4.708120 3.511274 2.170683 1.092973 48 H 5.862034 4.237242 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735482 6.607681 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719648 3.026242 2.501491 3.716134 1.402242 22 C 5.975446 4.403586 3.772379 2.451177 2.423296 23 C 6.322857 5.203691 4.267626 1.428957 2.798839 24 C 5.540656 4.941977 3.762320 2.451604 2.423591 25 C 4.157489 3.762159 2.485095 3.717190 1.401621 26 C 3.860761 6.240903 5.750923 10.286366 6.758529 27 C 4.869055 7.231767 6.548129 10.520072 7.364670 28 C 6.123419 8.524277 7.900751 11.855022 8.744372 29 C 6.573607 8.983663 8.547367 12.904734 9.541989 30 C 5.868580 8.213066 7.959343 12.724444 9.089805 31 C 4.527047 6.851262 6.606912 11.483766 7.761483 32 H 6.758525 7.930712 7.043808 8.882557 7.136741 33 H 5.722541 7.619989 7.213248 11.281416 8.075561 34 H 2.430955 4.179089 3.163858 7.097585 3.775257 35 H 2.118737 4.261009 4.330079 9.797716 5.699552 36 H 3.489917 1.080586 2.214891 6.603709 2.938925 37 H 4.826192 2.738200 2.728273 4.581820 2.162382 38 H 6.863472 5.067055 4.646697 2.673226 3.406842 39 H 6.182873 5.881439 4.632027 2.674419 3.407154 40 H 3.778450 4.032862 2.685237 4.591847 2.151397 41 H 4.886260 7.128789 6.269240 9.755602 6.899047 42 H 7.638086 10.050614 9.624049 13.922551 10.612541 43 H 6.513911 8.773880 8.661450 13.618664 9.866639 44 H 3.379850 5.136021 5.003910 9.876008 6.124089 45 H 2.551913 3.918855 3.530739 8.121784 4.475410 46 H 2.763978 4.793445 4.183914 8.566047 5.079272 47 H 2.689682 4.480792 4.392781 9.428161 5.578146 48 H 3.434281 5.703977 5.399762 10.234446 6.521951 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426821 1.400862 0.000000 25 C 2.414528 2.788911 2.410298 1.385655 0.000000 26 C 8.032263 9.073210 9.026370 7.917261 6.706572 27 C 8.697568 9.605114 9.358697 8.136134 7.051318 28 C 10.080362 10.988224 10.717692 9.473446 8.413011 29 C 10.841538 11.849054 11.704910 10.515430 9.373677 30 C 10.323893 11.431282 11.449937 10.355101 9.124453 31 C 8.970096 10.101237 10.181092 9.138477 7.876125 32 H 7.917255 8.365101 8.089084 7.319451 6.812109 33 H 9.096760 10.059828 10.113525 9.206181 8.149314 34 H 5.106757 6.000223 5.844641 4.726407 3.533574 35 H 6.800757 8.070080 8.397958 7.541051 6.166343 36 H 2.928512 4.248980 5.272023 5.286254 4.290067 37 H 1.085087 2.132820 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158354 3.409018 3.873518 39 H 3.873716 3.409324 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394009 2.142933 1.084233 41 H 8.249617 9.042514 8.664812 7.390211 6.406704 42 H 11.918950 12.915476 12.742529 11.532531 10.412688 43 H 11.054227 12.213824 12.315569 11.266704 10.003440 44 H 7.090891 8.248179 8.557977 7.779310 6.543217 45 H 5.418994 6.518639 6.814166 6.092874 4.902382 46 H 6.434516 7.421075 7.300062 6.144454 4.914864 47 H 6.773540 7.929194 8.084599 7.121597 5.810560 48 H 7.826555 8.928639 8.928156 7.816284 6.534881 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395956 2.380279 2.723385 2.395500 1.384939 32 H 5.626330 5.611832 6.434462 7.199676 7.211738 33 H 3.139074 3.651097 4.059716 4.058421 3.592994 34 H 3.193685 3.609096 4.993778 5.875526 5.632160 35 H 2.761127 4.038797 4.995883 5.052050 4.099012 36 H 7.294962 8.307922 9.595263 10.023950 9.208586 37 H 8.336556 9.142969 10.512609 11.160024 10.517962 38 H 10.052547 10.629944 12.015203 12.846595 12.382728 39 H 8.139582 8.173552 9.456767 10.591351 10.572966 40 H 5.885266 6.113541 7.452908 8.462764 8.305564 41 H 2.146774 1.082843 2.148179 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164334 43 H 3.411440 3.870182 3.380227 2.164331 1.084429 44 H 2.738362 3.986808 4.924685 4.980567 4.046572 45 H 3.459715 4.486825 5.711446 6.134234 5.429870 46 H 3.321292 3.651944 4.734077 5.439956 5.222886 47 H 4.004644 4.723693 5.636626 5.958193 5.404401 48 H 2.663037 3.187345 3.924796 4.234169 3.847349 31 32 33 34 35 31 C 0.000000 32 H 6.474755 0.000000 33 H 3.096630 4.161173 0.000000 34 H 4.431780 5.006258 4.955036 0.000000 35 H 2.827931 7.117713 4.774115 3.479570 0.000000 36 H 7.848883 8.734546 8.544549 5.221374 5.204329 37 H 9.140964 8.379693 9.278511 5.636682 6.814514 38 H 11.036731 9.124296 10.903884 7.024789 8.939328 39 H 9.433575 7.367170 9.477030 5.013425 8.079075 40 H 7.116468 6.442388 7.555891 2.745128 5.623859 41 H 3.368759 5.269192 4.209874 3.169422 4.519594 42 H 3.389588 7.981401 4.825437 6.929591 6.059131 43 H 2.135596 8.002051 4.102806 6.553201 4.570976 44 H 2.802973 5.152987 2.684251 3.639717 2.561263 45 H 4.102918 4.594117 3.789918 2.552691 3.023433 46 H 4.246933 7.399145 6.235490 2.645299 3.062039 47 H 4.425972 8.583122 6.822658 3.878728 2.513588 48 H 3.064511 7.871975 5.722018 3.742025 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306221 0.000000 38 H 4.708668 2.457352 0.000000 39 H 6.300856 4.958543 4.304358 0.000000 40 H 4.762392 4.299320 4.957737 2.473260 0.000000 41 H 8.205809 8.805930 10.089092 7.325646 5.423819 42 H 11.086978 12.243204 13.918286 11.567050 9.481663 43 H 9.720084 11.164977 13.133973 11.536902 9.226410 44 H 6.026957 7.105359 9.057761 8.292695 6.097757 45 H 4.824264 5.524372 7.339457 6.662734 4.587112 46 H 5.804898 6.869971 8.446132 6.371997 4.036522 47 H 5.371484 6.958547 8.857929 7.541286 5.154921 48 H 6.700655 8.106384 9.918050 8.081864 5.697046 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953017 2.522812 0.000000 44 H 4.472760 5.980392 4.525139 0.000000 45 H 4.562844 7.193157 6.080590 1.772827 0.000000 46 H 3.490849 6.395495 6.058333 4.762410 4.401569 47 H 4.892008 6.872568 5.984576 4.908076 4.821358 48 H 3.550085 5.131421 4.545186 4.413758 4.734833 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774718 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305668 0.0724292 0.0656208 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9868884065 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= -0.000025 -0.000008 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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1897. Iteration 1 A*A^-1 deviation from orthogonality is 3.37D-15 for 1331 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2939. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 3291 3008. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 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 0.000000020 -0.000000027 0.000000128 2 9 0.000000179 0.000000698 0.000000375 3 9 0.000000066 0.000000887 0.000000189 4 8 0.000000041 0.000000133 -0.000000353 5 7 -0.000000092 -0.000000102 0.000000452 6 7 0.000000349 -0.000000164 0.000000828 7 7 0.000000146 -0.000000087 0.000000795 8 7 -0.000000036 -0.000000076 -0.000000392 9 7 -0.000000475 -0.000001477 -0.000000833 10 6 0.000000298 -0.000000395 0.000000344 11 6 0.000000472 0.000000293 0.000000764 12 6 0.000000507 0.000000024 0.000000204 13 6 0.000000257 0.000000476 0.000000247 14 6 0.000000060 0.000000070 -0.000000038 15 6 -0.000000190 0.000000547 -0.000000208 16 6 -0.000000290 0.000000092 -0.000000251 17 6 -0.000000131 -0.000000100 -0.000000507 18 6 -0.000000293 -0.000000530 0.000000256 19 6 -0.000000195 -0.000001406 -0.000000558 20 6 -0.000000209 -0.000000511 -0.000000458 21 6 -0.000000266 -0.000000776 -0.000000593 22 6 -0.000000254 -0.000001026 -0.000000542 23 6 -0.000000388 -0.000001051 -0.000000452 24 6 -0.000000434 -0.000000765 -0.000000787 25 6 -0.000000228 -0.000000595 -0.000000449 26 6 0.000000222 0.000000499 0.000000131 27 6 0.000000170 0.000000505 0.000000137 28 6 0.000000065 0.000000848 0.000000127 29 6 0.000000301 0.000000995 0.000000390 30 6 0.000000249 0.000000929 0.000000512 31 6 0.000000033 0.000000846 0.000000133 32 1 0.000000248 -0.000000438 0.000000652 33 1 0.000000358 0.000000365 0.000000795 34 1 -0.000000111 -0.000000127 0.000000207 35 1 0.000000093 0.000000541 0.000000056 36 1 -0.000000096 -0.000000428 -0.000000291 37 1 -0.000000169 -0.000000795 -0.000000324 38 1 -0.000000277 -0.000001228 -0.000000487 39 1 -0.000000299 -0.000000871 -0.000000616 40 1 -0.000000232 -0.000000446 -0.000000471 41 1 -0.000000001 0.000000455 0.000000101 42 1 0.000000263 0.000001179 0.000000452 43 1 0.000000277 0.000001112 0.000000539 44 1 0.000000239 0.000000225 0.000000454 45 1 0.000000066 -0.000000002 0.000000392 46 1 -0.000000113 0.000000449 -0.000000382 47 1 -0.000000142 0.000000544 -0.000000419 48 1 -0.000000057 0.000000713 -0.000000250 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001477 RMS 0.000000493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000322 RMS 0.000000075 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=-2.11D-11 R=-3.66D-01 Trust test=-3.66D-01 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00212 0.00298 0.00324 0.00403 0.00698 Eigenvalues --- 0.00849 0.00959 0.01337 0.01465 0.01654 Eigenvalues --- 0.01805 0.01915 0.02037 0.02072 0.02078 Eigenvalues --- 0.02139 0.02150 0.02169 0.02184 0.02194 Eigenvalues --- 0.02203 0.02211 0.02219 0.02236 0.02241 Eigenvalues --- 0.02261 0.02268 0.02282 0.02295 0.02404 Eigenvalues --- 0.02446 0.02500 0.03201 0.04548 0.04776 Eigenvalues --- 0.04883 0.05056 0.05446 0.05544 0.05599 Eigenvalues --- 0.05786 0.05927 0.06495 0.06702 0.07414 Eigenvalues --- 0.07463 0.08509 0.08651 0.09834 0.12705 Eigenvalues --- 0.14895 0.15359 0.15828 0.15903 0.15961 Eigenvalues --- 0.15993 0.16001 0.16002 0.16009 0.16019 Eigenvalues --- 0.16028 0.16099 0.16134 0.16938 0.18154 Eigenvalues --- 0.19086 0.19488 0.20759 0.21676 0.22110 Eigenvalues --- 0.22220 0.22872 0.23068 0.23492 0.23794 Eigenvalues --- 0.24226 0.24577 0.24804 0.24898 0.25010 Eigenvalues --- 0.25115 0.25374 0.25756 0.26223 0.26697 Eigenvalues --- 0.27461 0.28567 0.29545 0.29937 0.30746 Eigenvalues --- 0.32718 0.33564 0.34461 0.34500 0.34549 Eigenvalues --- 0.34681 0.34716 0.34784 0.35062 0.35350 Eigenvalues --- 0.35419 0.35445 0.35480 0.35497 0.35556 Eigenvalues --- 0.35679 0.35909 0.35994 0.36435 0.36994 Eigenvalues --- 0.39755 0.40940 0.41520 0.42187 0.42528 Eigenvalues --- 0.42970 0.44043 0.45493 0.45745 0.46798 Eigenvalues --- 0.46908 0.46959 0.47482 0.47712 0.47840 Eigenvalues --- 0.48076 0.48766 0.49239 0.51567 0.51771 Eigenvalues --- 0.52923 0.54167 0.54346 0.56770 0.59568 Eigenvalues --- 0.62337 0.68009 1.26572 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-8.46140174D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.12435783D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003361 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 0.00000 0.00000 0.00000 0.00000 3.27903 R2 3.23777 -0.00000 0.00000 -0.00000 -0.00000 3.23777 R3 2.55707 0.00000 0.00000 0.00000 0.00000 2.55707 R4 2.53667 -0.00000 0.00000 -0.00000 -0.00000 2.53667 R5 2.64916 0.00000 0.00000 -0.00000 -0.00000 2.64916 R6 1.84578 0.00000 0.00000 0.00000 0.00000 1.84578 R7 2.54818 0.00000 0.00000 0.00000 0.00000 2.54818 R8 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R9 2.72919 -0.00000 0.00000 -0.00000 -0.00000 2.72919 R10 2.49586 -0.00000 0.00000 -0.00000 -0.00000 2.49586 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49618 -0.00000 0.00000 -0.00000 -0.00000 2.49618 R13 2.46433 0.00000 0.00000 0.00000 0.00000 2.46433 R14 2.60306 0.00000 0.00000 0.00000 0.00000 2.60306 R15 2.19649 -0.00000 0.00000 -0.00000 -0.00000 2.19649 R16 2.04433 -0.00000 0.00000 -0.00000 -0.00000 2.04433 R17 2.04313 -0.00000 0.00000 0.00000 0.00000 2.04313 R18 2.93361 0.00000 0.00000 -0.00000 -0.00000 2.93360 R19 2.06229 -0.00000 0.00000 0.00000 0.00000 2.06229 R20 2.06255 0.00000 0.00000 0.00000 0.00000 2.06255 R21 2.95554 0.00000 0.00000 0.00000 0.00000 2.95554 R22 2.87914 0.00000 0.00000 0.00000 0.00000 2.87914 R23 2.89677 -0.00000 0.00000 -0.00000 -0.00000 2.89676 R24 2.84058 0.00000 0.00000 -0.00000 -0.00000 2.84058 R25 2.06661 0.00000 0.00000 -0.00000 -0.00000 2.06661 R26 2.06442 0.00000 0.00000 0.00000 0.00000 2.06442 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59095 -0.00000 0.00000 -0.00000 -0.00000 2.59094 R30 2.04201 -0.00000 0.00000 0.00000 0.00000 2.04201 R31 2.77577 -0.00000 0.00000 -0.00000 -0.00000 2.77577 R32 2.70034 0.00000 0.00000 0.00000 0.00000 2.70034 R33 2.64985 -0.00000 0.00000 -0.00000 -0.00000 2.64985 R34 2.64868 -0.00000 0.00000 0.00000 0.00000 2.64868 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05052 -0.00000 0.00000 0.00000 0.00000 2.05052 R37 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64725 0.00000 0.00000 0.00000 0.00000 2.64725 R40 2.61851 -0.00000 0.00000 -0.00000 -0.00000 2.61851 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 2.63625 0.00000 0.00000 -0.00000 -0.00000 2.63625 R44 2.63798 0.00000 0.00000 0.00000 0.00000 2.63798 R45 2.61936 0.00000 0.00000 0.00000 0.00000 2.61936 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61876 -0.00000 0.00000 -0.00000 -0.00000 2.61876 R48 2.62818 0.00000 0.00000 0.00000 0.00000 2.62818 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61716 -0.00000 0.00000 -0.00000 -0.00000 2.61715 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56465 0.00000 0.00000 0.00000 0.00000 1.56465 A2 1.85758 -0.00000 0.00000 0.00000 0.00000 1.85758 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.11036 0.00000 0.00000 0.00000 0.00000 2.11036 A5 2.25826 -0.00000 0.00000 -0.00000 -0.00000 2.25826 A6 1.78747 -0.00000 0.00000 -0.00000 -0.00000 1.78747 A7 1.78454 0.00000 0.00000 -0.00000 -0.00000 1.78454 A8 1.96018 0.00000 0.00000 -0.00000 -0.00000 1.96018 A9 2.01053 0.00000 0.00000 0.00000 0.00000 2.01053 A10 2.12142 -0.00000 0.00000 -0.00000 -0.00000 2.12142 A11 2.15121 -0.00000 0.00000 -0.00000 -0.00000 2.15121 A12 1.92827 0.00000 0.00000 0.00000 0.00000 1.92827 A13 2.14580 0.00000 0.00000 0.00000 0.00000 2.14580 A14 2.20906 -0.00000 0.00000 -0.00000 -0.00000 2.20906 A15 1.96613 0.00000 0.00000 0.00000 0.00000 1.96613 A16 1.90001 -0.00000 0.00000 -0.00000 -0.00000 1.90001 A17 1.85811 -0.00000 0.00000 0.00000 0.00000 1.85811 A18 1.92877 -0.00000 0.00000 -0.00000 -0.00000 1.92877 A19 1.91261 -0.00000 0.00000 0.00000 0.00000 1.91261 A20 1.89580 -0.00000 0.00000 -0.00000 -0.00000 1.89580 A21 1.91772 0.00000 0.00000 0.00000 0.00000 1.91772 A22 1.92664 0.00000 0.00000 -0.00000 -0.00000 1.92664 A23 1.87161 -0.00000 0.00000 0.00000 0.00000 1.87161 A24 1.90814 -0.00000 0.00000 -0.00000 -0.00000 1.90814 A25 1.91361 0.00000 0.00000 -0.00000 -0.00000 1.91361 A26 1.92589 0.00000 0.00000 -0.00000 -0.00000 1.92589 A27 1.94557 0.00000 0.00000 -0.00000 -0.00000 1.94557 A28 1.92735 -0.00000 0.00000 -0.00000 -0.00000 1.92735 A29 1.88481 -0.00000 0.00000 -0.00000 -0.00000 1.88481 A30 1.91094 0.00000 0.00000 0.00000 0.00000 1.91094 A31 1.90346 0.00000 0.00000 0.00000 0.00000 1.90346 A32 1.89059 -0.00000 0.00000 0.00000 0.00000 1.89059 A33 1.92333 -0.00000 0.00000 -0.00000 -0.00000 1.92333 A34 1.92668 0.00000 0.00000 0.00000 0.00000 1.92668 A35 1.93064 0.00000 0.00000 0.00000 0.00000 1.93064 A36 1.89681 0.00000 0.00000 0.00000 0.00000 1.89681 A37 1.89567 0.00000 0.00000 -0.00000 -0.00000 1.89567 A38 1.88984 -0.00000 0.00000 0.00000 0.00000 1.88984 A39 1.98237 -0.00000 0.00000 -0.00000 -0.00000 1.98237 A40 2.14282 0.00000 0.00000 0.00000 0.00000 2.14282 A41 2.15772 -0.00000 0.00000 -0.00000 -0.00000 2.15772 A42 1.92753 0.00000 0.00000 0.00000 0.00000 1.92753 A43 2.10674 0.00000 0.00000 0.00000 0.00000 2.10675 A44 2.24865 -0.00000 0.00000 -0.00000 -0.00000 2.24865 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08828 -0.00000 0.00000 -0.00000 -0.00000 2.08828 A47 2.20485 0.00000 0.00000 0.00000 0.00000 2.20485 A48 2.11523 -0.00000 0.00000 -0.00000 -0.00000 2.11523 A49 2.09293 0.00000 0.00000 -0.00000 -0.00000 2.09293 A50 2.07503 0.00000 0.00000 0.00000 0.00000 2.07503 A51 2.10856 0.00000 0.00000 -0.00000 -0.00000 2.10856 A52 2.09844 0.00000 0.00000 -0.00000 -0.00000 2.09844 A53 2.07604 -0.00000 0.00000 0.00000 0.00000 2.07604 A54 2.09029 0.00000 0.00000 -0.00000 -0.00000 2.09029 A55 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A56 2.09297 -0.00000 0.00000 0.00000 0.00000 2.09297 A57 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A58 2.09562 0.00000 0.00000 -0.00000 -0.00000 2.09562 A59 2.09378 -0.00000 0.00000 0.00000 0.00000 2.09378 A60 2.09023 0.00000 0.00000 0.00000 0.00000 2.09023 A61 2.09301 -0.00000 0.00000 -0.00000 -0.00000 2.09301 A62 2.09994 0.00000 0.00000 0.00000 0.00000 2.09994 A63 2.10844 -0.00000 0.00000 -0.00000 -0.00000 2.10844 A64 2.08255 0.00000 0.00000 -0.00000 -0.00000 2.08255 A65 2.09216 -0.00000 0.00000 0.00000 0.00000 2.09216 A66 2.09985 -0.00000 0.00000 -0.00000 -0.00000 2.09985 A67 2.14042 0.00000 0.00000 0.00000 0.00000 2.14042 A68 2.04281 -0.00000 0.00000 -0.00000 -0.00000 2.04281 A69 2.09460 -0.00000 0.00000 -0.00000 -0.00000 2.09460 A70 2.08652 -0.00000 0.00000 -0.00000 -0.00000 2.08652 A71 2.10207 0.00000 0.00000 0.00000 0.00000 2.10207 A72 2.07032 0.00000 0.00000 0.00000 0.00000 2.07032 A73 2.07626 -0.00000 0.00000 -0.00000 -0.00000 2.07626 A74 2.13661 0.00000 0.00000 0.00000 0.00000 2.13661 A75 2.06268 0.00000 0.00000 0.00000 0.00000 2.06268 A76 2.10028 -0.00000 0.00000 -0.00000 -0.00000 2.10028 A77 2.12022 0.00000 0.00000 0.00000 0.00000 2.12022 A78 2.08244 0.00000 0.00000 0.00000 0.00000 2.08244 A79 2.11981 -0.00000 0.00000 0.00000 0.00000 2.11981 A80 2.08094 -0.00000 0.00000 -0.00000 -0.00000 2.08094 A81 2.08299 0.00000 0.00000 0.00000 0.00000 2.08299 A82 2.05295 -0.00000 0.00000 -0.00000 -0.00000 2.05295 A83 2.14724 -0.00000 0.00000 -0.00000 -0.00000 2.14724 A84 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 A85 3.14243 0.00000 0.00000 0.00000 0.00000 3.14243 D1 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D2 3.11763 0.00000 0.00000 0.00001 0.00001 3.11764 D3 0.00680 -0.00000 0.00000 -0.00000 -0.00000 0.00680 D4 -3.11241 -0.00000 0.00000 0.00000 0.00000 -3.11240 D5 1.26821 -0.00000 0.00000 -0.00000 -0.00000 1.26821 D6 -0.83759 0.00000 0.00000 -0.00000 -0.00000 -0.83759 D7 -2.93621 0.00000 0.00000 -0.00000 -0.00000 -2.93621 D8 0.00279 -0.00000 0.00000 -0.00000 -0.00000 0.00279 D9 3.11014 -0.00000 0.00000 -0.00000 -0.00000 3.11014 D10 -0.00386 0.00000 0.00000 0.00000 0.00000 -0.00386 D11 -3.13549 0.00000 0.00000 0.00000 0.00000 -3.13549 D12 -3.10744 0.00000 0.00000 0.00000 0.00000 -3.10744 D13 0.04412 0.00000 0.00000 0.00000 0.00000 0.04412 D14 -1.56807 0.00000 0.00000 0.00002 0.00002 -1.56805 D15 2.56939 0.00000 0.00000 0.00003 0.00003 2.56941 D16 0.52868 0.00000 0.00000 0.00003 0.00003 0.52871 D17 1.53179 0.00000 0.00000 0.00002 0.00002 1.53181 D18 -0.61393 0.00000 0.00000 0.00002 0.00002 -0.61391 D19 -2.65464 0.00000 0.00000 0.00003 0.00003 -2.65461 D20 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D21 3.13317 0.00000 0.00000 -0.00000 -0.00000 3.13317 D22 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D23 -3.13524 0.00000 0.00000 0.00000 0.00000 -3.13523 D24 0.00303 0.00000 0.00000 -0.00000 -0.00000 0.00303 D25 3.13421 0.00000 0.00000 -0.00000 -0.00000 3.13421 D26 -0.00791 -0.00000 0.00000 -0.00000 -0.00000 -0.00791 D27 -3.12469 -0.00000 0.00000 -0.00001 -0.00001 -3.12469 D28 0.01347 -0.00000 0.00000 0.00000 0.00000 0.01347 D29 3.14091 0.00000 0.00000 0.00000 0.00000 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0.00000 3.14058 D85 0.00622 -0.00000 0.00000 -0.00000 -0.00000 0.00622 D86 3.13849 -0.00000 0.00000 -0.00000 -0.00000 3.13849 D87 -3.11695 0.00000 0.00000 0.00000 0.00000 -3.11695 D88 0.01532 0.00000 0.00000 0.00000 0.00000 0.01532 D89 3.13930 0.00000 0.00000 0.00000 0.00000 3.13930 D90 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D91 0.00699 0.00000 0.00000 0.00000 0.00000 0.00699 D92 -3.13128 0.00000 0.00000 0.00000 0.00000 -3.13128 D93 3.14085 0.00000 0.00000 0.00000 0.00000 3.14085 D94 0.00272 0.00000 0.00000 0.00000 0.00000 0.00272 D95 -0.00406 0.00000 0.00000 -0.00000 -0.00000 -0.00406 D96 3.14099 0.00000 0.00000 -0.00000 -0.00000 3.14099 D97 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00011 D98 -3.13346 0.00000 0.00000 -0.00000 -0.00000 -3.13346 D99 3.13801 -0.00000 0.00000 -0.00000 -0.00000 3.13801 D100 0.00466 0.00000 0.00000 -0.00000 -0.00000 0.00466 D101 -3.12612 0.00000 0.00000 0.00000 0.00000 -3.12612 D102 0.01441 -0.00000 0.00000 -0.00000 -0.00000 0.01441 D103 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0.00000 0.00000 -0.00000 -0.00000 3.13842 D122 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 D123 -0.00389 0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14058 0.00000 0.00000 0.00000 0.00000 3.14058 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 0.000034 0.000004 NO Predicted change in Energy=-2.482786D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963927 7.975239 6.692538 2 9 0 -2.001262 10.812190 2.800645 3 9 0 2.380798 9.369819 -0.041605 4 8 0 1.081697 8.427954 4.472778 5 7 0 1.113056 11.199954 5.092890 6 7 0 2.115478 10.928003 5.952819 7 7 0 2.702475 12.609309 4.559578 8 7 0 -0.488441 7.381183 6.490046 9 7 0 3.763516 4.213856 11.973989 10 6 0 3.041948 11.797881 5.593169 11 6 0 1.480411 12.199228 4.271089 12 6 0 -0.110830 10.433496 5.113690 13 6 0 -0.055745 9.193708 4.181045 14 6 0 -1.351869 8.340589 4.376920 15 6 0 -1.362344 7.116072 3.454838 16 6 0 -1.474213 7.892837 5.806628 17 6 0 -2.183559 7.277743 8.049045 18 6 0 -0.863940 7.032997 7.768804 19 6 0 2.979736 4.694525 11.262891 20 6 0 0.123597 6.439554 8.679948 21 6 0 -0.114762 6.363675 10.059697 22 6 0 0.815703 5.790184 10.909672 23 6 0 2.015250 5.284738 10.389201 24 6 0 2.268863 5.362403 9.013678 25 6 0 1.328751 5.935236 8.172197 26 6 0 0.065417 9.648016 2.731834 27 6 0 1.181932 9.294131 1.974006 28 6 0 1.294472 9.726227 0.661790 29 6 0 0.328223 10.510804 0.052517 30 6 0 -0.790360 10.871020 0.796339 31 6 0 -0.900854 10.438654 2.107410 32 1 0 3.995474 11.851809 6.101299 33 1 0 0.834167 12.593247 3.499038 34 1 0 0.907119 7.988418 5.327388 35 1 0 -2.211775 8.973377 4.140050 36 1 0 -2.733600 7.070150 8.955701 37 1 0 -1.028454 6.771502 10.479526 38 1 0 0.624300 5.738316 11.976027 39 1 0 3.197533 4.971571 8.611793 40 1 0 1.519884 5.989447 7.106322 41 1 0 1.956958 8.682335 2.418514 42 1 0 0.450741 10.829931 -0.976322 43 1 0 -1.578962 11.482781 0.372261 44 1 0 -0.940226 11.085491 4.834446 45 1 0 -0.254945 10.108836 6.145724 46 1 0 -0.479313 6.499203 3.636942 47 1 0 -2.254893 6.511462 3.634823 48 1 0 -1.362583 7.423909 2.406343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911400 0.000000 3 F 8.709744 5.418604 0.000000 4 O 4.636740 4.240901 4.791078 0.000000 5 N 5.438699 3.886351 5.596393 2.840688 0.000000 6 N 5.921685 5.186247 6.199311 3.083743 1.348438 7 N 7.624450 5.333725 5.636369 4.485330 2.190196 8 N 2.553808 5.260429 7.406057 2.762324 4.370338 9 N 9.343459 12.685461 13.148018 9.012155 10.157757 10 C 7.203592 5.848396 6.171166 4.056386 2.080486 11 C 6.592241 4.025931 5.235989 3.797651 1.344937 12 C 4.083620 3.011198 5.823803 2.419728 1.444225 13 C 4.031103 2.882711 4.878374 1.401877 2.494510 14 C 2.845049 3.002527 5.874988 2.437019 3.842451 15 C 3.712942 3.807555 5.596035 2.954754 5.048655 16 C 1.735187 4.223309 7.158521 2.932266 4.259155 17 C 1.713355 6.330185 9.522014 4.977405 5.915256 18 C 2.540889 6.344951 8.774483 4.073719 5.332218 19 C 8.184030 11.569173 12.247806 7.977887 9.158276 20 C 3.980067 7.628970 9.473484 4.750996 6.042137 21 C 4.696024 8.720207 10.830560 6.075066 7.040334 22 C 6.069950 9.945459 11.627287 6.961479 7.949150 23 C 6.759905 10.211331 11.208177 6.764273 7.990910 24 C 6.292590 9.302469 9.903034 5.605956 7.126393 25 C 4.977759 7.982934 8.964916 4.467704 6.102943 26 C 5.259495 2.373014 3.623582 2.356324 3.013411 27 C 6.418112 3.622230 2.346423 2.646539 3.655727 28 C 7.587479 4.076257 1.342347 4.031676 4.673268 29 C 7.833085 3.615181 2.350270 4.944157 5.147451 30 C 6.919184 2.342432 3.607214 4.794723 4.710790 31 C 5.598937 1.353145 4.065700 3.683530 3.680830 32 H 7.988155 6.923580 6.819291 4.781732 3.122521 33 H 6.778640 3.420464 5.031770 4.284753 2.135278 34 H 4.104730 4.776693 5.736383 0.976743 3.226664 35 H 2.842043 2.284635 6.223756 3.354869 4.113399 36 H 2.448294 7.240435 10.601748 6.041252 6.839104 37 H 4.419990 8.731479 11.360830 6.578571 7.294731 38 H 6.767160 10.808580 12.676616 7.983865 8.800337 39 H 7.118227 9.742163 9.741301 5.792650 7.451207 40 H 4.921295 7.361805 7.953675 3.615781 5.600785 41 H 6.556095 4.511077 2.589298 2.247397 3.768669 42 H 8.866828 4.503122 2.594367 5.988346 6.116446 43 H 7.359815 2.554423 4.507282 5.764140 5.441626 44 H 4.149884 2.310159 6.143989 3.358791 2.072646 45 H 3.491393 3.838474 6.765821 2.722265 2.042162 46 H 4.205789 4.649471 5.472877 2.618293 5.172281 47 H 3.463379 4.388217 6.570841 3.938012 5.954074 48 H 4.608659 3.470423 4.877696 3.354514 5.254031 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432713 6.421990 0.000000 9 N 9.167895 11.250908 7.627892 0.000000 10 C 1.320751 1.357191 5.724968 9.937453 0.000000 11 C 2.201712 1.320921 5.658065 11.327550 2.085035 12 C 2.430046 3.599429 3.369505 10.037838 3.468639 13 C 3.295629 4.406518 2.967147 10.005781 4.286200 14 C 4.604417 5.890079 2.476140 10.045524 5.721691 15 C 5.732885 6.922345 3.169617 10.357279 6.774185 16 C 4.703136 6.422225 1.304069 8.888478 5.974165 17 C 6.016666 8.029651 2.305341 7.756306 7.332727 18 C 5.229321 7.356202 1.377481 6.858898 6.534023 19 C 8.234079 10.375697 6.482780 1.162331 9.088855 20 C 5.617027 7.854549 2.461083 5.390125 6.837883 21 C 6.532496 8.786130 3.730599 4.829831 7.710077 22 C 7.256514 9.507054 4.874953 3.508159 8.325490 23 C 7.178995 9.386486 5.085958 2.591288 8.153347 24 C 6.353605 8.517316 4.248166 3.509500 7.328910 25 C 5.520172 7.712418 2.867505 4.831651 6.630010 26 C 4.026892 4.366231 4.423737 11.341229 4.654986 27 C 4.401363 4.470753 5.181132 11.509710 4.777736 28 C 5.487559 5.048503 6.530434 12.823738 5.627070 29 C 6.179150 5.509482 7.204390 13.913098 6.302356 30 C 5.919157 5.420656 6.684939 13.783885 6.209286 31 C 4.911710 4.869174 5.359638 12.563991 5.435412 32 H 2.099964 2.150013 6.343746 9.637459 1.081812 33 H 3.230455 2.148390 6.153132 12.272738 3.145201 34 H 3.239206 5.016520 1.915228 8.159879 4.374945 35 H 5.082500 6.127468 3.320759 10.942017 6.139298 36 H 6.885774 8.919591 3.349169 7.712393 8.186270 37 H 6.903035 9.112937 4.071766 5.633645 8.106118 38 H 8.089221 10.321486 5.833797 3.489794 9.127115 39 H 6.612116 8.660287 4.888195 3.492683 7.465575 40 H 5.106333 7.190758 2.519939 5.646308 6.192270 41 H 4.190402 4.534432 4.924464 10.702245 4.578456 42 H 7.126988 6.235598 8.277836 14.915009 7.128078 43 H 6.715600 6.093717 7.445779 14.696239 6.979253 44 H 3.257742 3.958137 4.082526 10.968939 4.115929 45 H 2.515383 4.185040 2.759197 9.212355 3.745357 46 H 5.631208 6.950427 2.986331 9.629681 6.655982 47 H 6.631672 7.912927 3.468294 10.537643 7.735494 48 H 6.078904 6.931774 4.176431 11.319063 6.977635 11 12 13 14 15 11 C 0.000000 12 C 2.521871 0.000000 13 C 3.376541 1.552397 0.000000 14 C 4.787703 2.542295 1.564006 0.000000 15 C 5.880986 3.914509 2.559521 1.532902 0.000000 16 C 5.443591 2.965455 2.519293 1.503169 2.479273 17 C 7.205458 4.782394 4.812477 3.912269 4.669825 18 C 6.664827 4.379520 4.265426 3.667799 4.343455 19 C 10.365994 8.961030 8.922406 8.914773 9.256524 20 C 7.379215 5.359546 5.278035 4.930211 5.474255 21 C 8.372947 6.405189 6.524655 6.142685 6.763633 22 C 9.251403 7.484131 7.590640 7.340285 7.878859 23 C 9.248108 7.672089 7.623009 7.538119 7.927630 24 C 8.357989 6.825601 6.590678 6.593847 6.867439 25 C 7.381005 5.626829 5.335144 5.232167 5.557863 26 C 3.298514 2.514215 1.523578 2.534635 2.995326 27 C 3.715544 3.581480 2.532380 3.619859 3.661986 28 C 4.379195 4.721706 3.806811 4.767106 4.655394 29 C 4.687714 5.080769 4.350507 5.121816 5.094901 30 C 4.358259 4.392346 3.848281 4.420286 4.636208 31 C 3.667636 3.108357 2.562043 3.123455 3.614982 32 H 3.129842 4.455190 5.212030 6.625422 7.624774 33 H 1.081178 2.857384 3.579657 4.861535 5.901361 34 H 4.378966 2.657121 1.921960 2.475972 3.068858 35 H 4.904643 2.737497 2.167647 1.093602 2.154213 36 H 8.124710 5.740389 5.871776 4.948579 5.669386 37 H 8.619704 6.560826 6.817926 6.309392 7.041055 38 H 10.091698 8.347263 8.553592 8.271849 8.857518 39 H 8.604025 7.281114 6.931218 7.069759 7.210100 40 H 6.826527 5.136086 4.615965 4.607002 4.786423 41 H 4.003457 3.821817 2.723782 3.860114 3.813779 42 H 5.520011 6.128684 5.434352 6.172797 6.059308 43 H 5.007387 5.073219 4.697540 5.095314 5.349519 44 H 2.723466 1.091316 2.188169 2.813052 4.223481 45 H 3.300826 1.091453 2.176489 2.731045 4.174187 46 H 6.060771 4.218439 2.781334 2.167862 1.092443 47 H 6.834326 4.708121 3.511275 2.170684 1.092973 48 H 5.862044 4.237243 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735481 6.607680 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719644 3.026246 2.501490 3.716134 1.402242 22 C 5.975443 4.403589 3.772379 2.451178 2.423296 23 C 6.322856 5.203690 4.267625 1.428957 2.798838 24 C 5.540657 4.941973 3.762319 2.451604 2.423591 25 C 4.157490 3.762155 2.485095 3.717191 1.401621 26 C 3.860761 6.240899 5.750921 10.286363 6.758526 27 C 4.869058 7.231766 6.548129 10.520069 7.364668 28 C 6.123421 8.524277 7.900751 11.855019 8.744370 29 C 6.573608 8.983662 8.547366 12.904732 9.541986 30 C 5.868580 8.213062 7.959340 12.724442 9.089802 31 C 4.527046 6.851257 6.606909 11.483765 7.761480 32 H 6.758533 7.930715 7.043821 8.882594 7.136761 33 H 5.722539 7.619962 7.213241 11.281432 8.075561 34 H 2.430956 4.179086 3.163856 7.097582 3.775254 35 H 2.118737 4.261010 4.330079 9.797715 5.699552 36 H 3.489918 1.080586 2.214890 6.603706 2.938923 37 H 4.826186 2.738209 2.728271 4.581821 2.162382 38 H 6.863468 5.067060 4.646696 2.673227 3.406842 39 H 6.182876 5.881434 4.632026 2.674418 3.407154 40 H 3.778454 4.032855 2.685236 4.591847 2.151397 41 H 4.886262 7.128789 6.269240 9.755598 6.899045 42 H 7.638088 10.050613 9.624049 13.922548 10.612539 43 H 6.513909 8.773875 8.661447 13.618662 9.866636 44 H 3.379840 5.135997 5.003896 9.876004 6.124078 45 H 2.551911 3.918835 3.530729 8.121781 4.475401 46 H 2.763979 4.793457 4.183916 8.566036 5.079268 47 H 2.689683 4.480807 4.392783 9.428150 5.578142 48 H 3.434282 5.703985 5.399763 10.234437 6.521948 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426822 1.400862 0.000000 25 C 2.414528 2.788912 2.410298 1.385654 0.000000 26 C 8.032244 9.073193 9.026368 7.917274 6.706586 27 C 8.697551 9.605097 9.358694 8.136147 7.051333 28 C 10.080345 10.988209 10.717689 9.473459 8.413025 29 C 10.841520 11.849038 11.704907 10.515442 9.373691 30 C 10.323875 11.431266 11.449934 10.355113 9.124466 31 C 8.970077 10.101222 10.181090 9.138489 7.876139 32 H 7.917232 8.365087 8.089117 7.319531 6.812185 33 H 9.096719 10.059797 10.113536 9.206233 8.149365 34 H 5.106739 6.000207 5.844638 4.726419 3.533592 35 H 6.800752 8.070076 8.397957 7.541054 6.166346 36 H 2.928520 4.248985 5.272020 5.286246 4.290059 37 H 1.085087 2.132821 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158354 3.409019 3.873519 39 H 3.873716 3.409324 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394010 2.142933 1.084233 41 H 8.249599 9.042498 8.664809 7.390224 6.406720 42 H 11.918933 12.915460 12.742526 11.532542 10.412701 43 H 11.054209 12.213808 12.315566 11.266715 10.003452 44 H 7.090852 8.248147 8.557971 7.779329 6.543238 45 H 5.418955 6.518607 6.814162 6.092897 4.902410 46 H 6.434520 7.421077 7.300053 6.144434 4.914844 47 H 6.773552 7.929201 8.084590 7.121571 5.810533 48 H 7.826556 8.928639 8.928148 7.816270 6.534868 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395957 2.380279 2.723385 2.395500 1.384939 32 H 5.626308 5.611799 6.434421 7.199638 7.211710 33 H 3.139102 3.651140 4.059761 4.058454 3.593012 34 H 3.193686 3.609097 4.993778 5.875526 5.632160 35 H 2.761126 4.038796 4.995882 5.052049 4.099009 36 H 7.294958 8.307920 9.595262 10.023948 9.208582 37 H 8.336524 9.142939 10.512579 11.159994 10.517930 38 H 10.052522 10.629919 12.015178 12.846571 12.382703 39 H 8.139607 8.173579 9.456793 10.591376 10.572989 40 H 5.885299 6.113576 7.452940 8.462794 8.305592 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411440 3.870182 3.380227 2.164331 1.084430 44 H 2.738362 3.986808 4.924686 4.980569 4.046575 45 H 3.459716 4.486824 5.711446 6.134235 5.429873 46 H 3.321292 3.651947 4.734081 5.439960 5.222888 47 H 4.004647 4.723698 5.636632 5.958199 5.404405 48 H 2.663040 3.187350 3.924802 4.234175 3.847353 31 32 33 34 35 31 C 0.000000 32 H 6.474735 0.000000 33 H 3.096643 4.161173 0.000000 34 H 4.431781 5.006263 4.955062 0.000000 35 H 2.827928 7.117711 4.774109 3.479571 0.000000 36 H 7.848877 8.734547 8.544515 5.221370 5.204331 37 H 9.140931 8.379633 9.278432 5.636653 6.814503 38 H 11.036706 9.124255 10.903828 7.024766 8.939321 39 H 9.433599 7.367290 9.477115 5.013450 8.079081 40 H 7.116498 6.442507 7.555983 2.745172 5.623867 41 H 3.368759 5.269157 4.209920 3.169421 4.519594 42 H 3.389588 7.981359 4.825468 6.929591 6.059129 43 H 2.135596 8.002025 4.102811 6.553201 4.570973 44 H 2.802976 5.152989 2.684235 3.639716 2.561259 45 H 4.102921 4.594126 3.789910 2.552692 3.023438 46 H 4.246934 7.399133 6.235513 2.645291 3.062039 47 H 4.425975 8.583117 6.822671 3.878723 2.513591 48 H 3.064514 7.871961 5.722041 3.742021 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306243 0.000000 38 H 4.708678 2.457353 0.000000 39 H 6.300845 4.958543 4.304358 0.000000 40 H 4.762379 4.299319 4.957738 2.473261 0.000000 41 H 8.205808 8.805900 10.089067 7.325673 5.423856 42 H 11.086977 12.243174 13.918261 11.567074 9.481692 43 H 9.720079 11.164946 13.133949 11.536925 9.226436 44 H 6.026931 7.105295 9.057714 8.292733 6.097804 45 H 4.824242 5.524306 7.339410 6.662777 4.587170 46 H 5.804911 6.869982 8.446138 6.371969 4.036488 47 H 5.371502 6.958573 8.857945 7.541249 5.154875 48 H 6.700666 8.106390 9.918053 8.081845 5.697025 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953017 2.522813 0.000000 44 H 4.472758 5.980395 4.525143 0.000000 45 H 4.562841 7.193157 6.080594 1.772827 0.000000 46 H 3.490852 6.395500 6.058335 4.762404 4.401566 47 H 4.892012 6.872575 5.984580 4.908073 4.821360 48 H 3.550090 5.131428 4.545190 4.413757 4.734835 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305668 0.0724291 0.0656209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9869252176 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= 0.000027 0.000009 -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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 365. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 1650 1458. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2599. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 3120 788. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 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 -0.000000046 0.000000071 -0.000000191 2 9 0.000000246 0.000000690 0.000000412 3 9 0.000000147 0.000000832 0.000000150 4 8 0.000000063 0.000000168 -0.000000026 5 7 0.000000369 0.000000012 0.000000548 6 7 0.000000108 -0.000000202 0.000000363 7 7 0.000000541 -0.000000056 0.000000860 8 7 -0.000000106 -0.000000104 -0.000000231 9 7 -0.000000442 -0.000001493 -0.000000790 10 6 0.000000283 -0.000000174 0.000000652 11 6 0.000000243 0.000000027 0.000000684 12 6 0.000000036 0.000000121 0.000000380 13 6 -0.000000068 0.000000231 -0.000000005 14 6 -0.000000009 0.000000398 -0.000000096 15 6 -0.000000067 0.000000523 -0.000000278 16 6 0.000000015 0.000000072 -0.000000011 17 6 -0.000000195 -0.000000311 -0.000000164 18 6 -0.000000096 -0.000000234 -0.000000506 19 6 -0.000000420 -0.000001276 -0.000000720 20 6 -0.000000172 -0.000000622 -0.000000356 21 6 -0.000000220 -0.000000839 -0.000000308 22 6 -0.000000263 -0.000001087 -0.000000537 23 6 -0.000000274 -0.000001075 -0.000000649 24 6 -0.000000239 -0.000000847 -0.000000416 25 6 -0.000000251 -0.000000569 -0.000000502 26 6 0.000000077 0.000000536 0.000000249 27 6 0.000000067 0.000000608 0.000000152 28 6 0.000000133 0.000000796 0.000000310 29 6 0.000000215 0.000001012 0.000000352 30 6 0.000000230 0.000000982 0.000000398 31 6 0.000000214 0.000000687 0.000000442 32 1 0.000000274 -0.000000433 0.000000637 33 1 0.000000335 0.000000320 0.000000715 34 1 -0.000000064 -0.000000078 -0.000000025 35 1 0.000000031 0.000000442 0.000000076 36 1 -0.000000179 -0.000000372 -0.000000301 37 1 -0.000000200 -0.000000840 -0.000000342 38 1 -0.000000300 -0.000001245 -0.000000526 39 1 -0.000000346 -0.000000809 -0.000000657 40 1 -0.000000224 -0.000000393 -0.000000473 41 1 0.000000050 0.000000414 0.000000014 42 1 0.000000236 0.000001191 0.000000422 43 1 0.000000297 0.000001112 0.000000528 44 1 0.000000200 0.000000244 0.000000478 45 1 0.000000186 -0.000000122 0.000000261 46 1 -0.000000177 0.000000395 -0.000000386 47 1 -0.000000167 0.000000568 -0.000000387 48 1 -0.000000075 0.000000728 -0.000000199 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001493 RMS 0.000000480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000169 RMS 0.000000039 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= 1.05D-11 DEPred=-2.48D-11 R=-4.21D-01 Trust test=-4.21D-01 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00208 0.00316 0.00328 0.00409 0.00684 Eigenvalues --- 0.00850 0.00953 0.01324 0.01475 0.01655 Eigenvalues --- 0.01805 0.01914 0.02037 0.02072 0.02078 Eigenvalues --- 0.02139 0.02148 0.02167 0.02184 0.02194 Eigenvalues --- 0.02203 0.02211 0.02219 0.02236 0.02241 Eigenvalues --- 0.02261 0.02268 0.02285 0.02294 0.02399 Eigenvalues --- 0.02447 0.02500 0.03196 0.04543 0.04780 Eigenvalues --- 0.04867 0.05066 0.05435 0.05540 0.05597 Eigenvalues --- 0.05777 0.05927 0.06462 0.06702 0.07401 Eigenvalues --- 0.07464 0.08509 0.08644 0.09831 0.12714 Eigenvalues --- 0.14905 0.15366 0.15771 0.15904 0.15960 Eigenvalues --- 0.15993 0.16001 0.16002 0.16009 0.16019 Eigenvalues --- 0.16028 0.16096 0.16135 0.16944 0.18048 Eigenvalues --- 0.19080 0.19486 0.20785 0.21604 0.22097 Eigenvalues --- 0.22176 0.22868 0.23075 0.23499 0.23797 Eigenvalues --- 0.24235 0.24559 0.24801 0.24898 0.25010 Eigenvalues --- 0.25115 0.25374 0.25754 0.26220 0.26710 Eigenvalues --- 0.27480 0.28578 0.29547 0.29955 0.30761 Eigenvalues --- 0.32703 0.33557 0.34462 0.34498 0.34551 Eigenvalues --- 0.34680 0.34722 0.34785 0.35070 0.35349 Eigenvalues --- 0.35419 0.35443 0.35480 0.35497 0.35556 Eigenvalues --- 0.35680 0.35911 0.35994 0.36439 0.36910 Eigenvalues --- 0.39753 0.40866 0.41541 0.42192 0.42529 Eigenvalues --- 0.42982 0.43999 0.45487 0.45760 0.46806 Eigenvalues --- 0.46910 0.46954 0.47420 0.47728 0.47803 Eigenvalues --- 0.48075 0.48753 0.49283 0.51498 0.51819 Eigenvalues --- 0.52956 0.54187 0.54346 0.56770 0.59574 Eigenvalues --- 0.62384 0.67967 1.26575 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-2.95636254D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08246700D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002403 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 -0.00000 0.00000 -0.00000 -0.00000 3.27903 R2 3.23777 0.00000 0.00000 0.00000 0.00000 3.23777 R3 2.55707 -0.00000 0.00000 -0.00000 -0.00000 2.55707 R4 2.53667 0.00000 0.00000 0.00000 0.00000 2.53667 R5 2.64916 0.00000 0.00000 0.00000 0.00000 2.64916 R6 1.84578 0.00000 0.00000 -0.00000 -0.00000 1.84578 R7 2.54818 -0.00000 0.00000 -0.00000 -0.00000 2.54818 R8 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R9 2.72919 0.00000 0.00000 0.00000 0.00000 2.72919 R10 2.49586 0.00000 0.00000 0.00000 0.00000 2.49586 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49618 0.00000 0.00000 0.00000 0.00000 2.49618 R13 2.46433 -0.00000 0.00000 -0.00000 -0.00000 2.46433 R14 2.60306 -0.00000 0.00000 -0.00000 -0.00000 2.60306 R15 2.19649 -0.00000 0.00000 0.00000 0.00000 2.19649 R16 2.04433 -0.00000 0.00000 -0.00000 -0.00000 2.04433 R17 2.04313 0.00000 0.00000 -0.00000 -0.00000 2.04313 R18 2.93360 -0.00000 0.00000 0.00000 0.00000 2.93360 R19 2.06229 0.00000 0.00000 -0.00000 -0.00000 2.06229 R20 2.06255 -0.00000 0.00000 -0.00000 -0.00000 2.06255 R21 2.95554 -0.00000 0.00000 -0.00000 -0.00000 2.95554 R22 2.87914 -0.00000 0.00000 -0.00000 -0.00000 2.87914 R23 2.89676 -0.00000 0.00000 0.00000 0.00000 2.89676 R24 2.84058 -0.00000 0.00000 0.00000 0.00000 2.84058 R25 2.06661 -0.00000 0.00000 0.00000 0.00000 2.06661 R26 2.06442 -0.00000 0.00000 -0.00000 -0.00000 2.06442 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06500 -0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59094 0.00000 0.00000 0.00000 0.00000 2.59095 R30 2.04201 0.00000 0.00000 -0.00000 -0.00000 2.04201 R31 2.77577 0.00000 0.00000 0.00000 0.00000 2.77577 R32 2.70034 -0.00000 0.00000 -0.00000 -0.00000 2.70034 R33 2.64985 0.00000 0.00000 0.00000 0.00000 2.64985 R34 2.64868 0.00000 0.00000 -0.00000 -0.00000 2.64868 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05052 -0.00000 0.00000 -0.00000 -0.00000 2.05052 R37 2.64918 -0.00000 0.00000 0.00000 0.00000 2.64918 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64725 -0.00000 0.00000 -0.00000 -0.00000 2.64725 R40 2.61851 0.00000 0.00000 0.00000 0.00000 2.61851 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 2.63625 -0.00000 0.00000 0.00000 0.00000 2.63625 R44 2.63798 -0.00000 0.00000 -0.00000 -0.00000 2.63798 R45 2.61936 -0.00000 0.00000 -0.00000 -0.00000 2.61936 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61876 0.00000 0.00000 0.00000 0.00000 2.61876 R48 2.62818 0.00000 0.00000 -0.00000 -0.00000 2.62818 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61715 0.00000 0.00000 0.00000 0.00000 2.61715 R51 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56465 -0.00000 0.00000 -0.00000 -0.00000 1.56465 A2 1.85758 0.00000 0.00000 -0.00000 -0.00000 1.85758 A3 1.91396 -0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.11036 -0.00000 0.00000 -0.00000 -0.00000 2.11036 A5 2.25826 0.00000 0.00000 0.00000 0.00000 2.25826 A6 1.78747 0.00000 0.00000 0.00000 0.00000 1.78747 A7 1.78454 -0.00000 0.00000 0.00000 0.00000 1.78454 A8 1.96018 -0.00000 0.00000 0.00000 0.00000 1.96018 A9 2.01053 -0.00000 0.00000 -0.00000 -0.00000 2.01053 A10 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A11 2.15121 0.00000 0.00000 0.00000 0.00000 2.15121 A12 1.92827 -0.00000 0.00000 -0.00000 -0.00000 1.92827 A13 2.14580 -0.00000 0.00000 -0.00000 -0.00000 2.14580 A14 2.20906 0.00000 0.00000 0.00000 0.00000 2.20906 A15 1.96613 -0.00000 0.00000 -0.00000 -0.00000 1.96613 A16 1.90001 0.00000 0.00000 0.00000 0.00000 1.90001 A17 1.85811 0.00000 0.00000 -0.00000 -0.00000 1.85811 A18 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A19 1.91261 0.00000 0.00000 -0.00000 -0.00000 1.91261 A20 1.89580 0.00000 0.00000 0.00000 0.00000 1.89580 A21 1.91772 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000143 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.228614D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963930 7.975233 6.692537 2 9 0 -2.001261 10.812199 2.800647 3 9 0 2.380784 9.369805 -0.041613 4 8 0 1.081694 8.427956 4.472777 5 7 0 1.113065 11.199950 5.092888 6 7 0 2.115474 10.928004 5.952833 7 7 0 2.702502 12.609285 4.559575 8 7 0 -0.488441 7.381192 6.490049 9 7 0 3.763521 4.213869 11.973993 10 6 0 3.041956 11.797870 5.593182 11 6 0 1.480438 12.199208 4.271077 12 6 0 -0.110827 10.433501 5.113687 13 6 0 -0.055748 9.193711 4.181044 14 6 0 -1.351872 8.340596 4.376923 15 6 0 -1.362355 7.116079 3.454841 16 6 0 -1.474214 7.892843 5.806631 17 6 0 -2.183561 7.277735 8.049043 18 6 0 -0.863940 7.032998 7.768804 19 6 0 2.979741 4.694535 11.262893 20 6 0 0.123598 6.439556 8.679949 21 6 0 -0.114779 6.363639 10.059694 22 6 0 0.815687 5.790151 10.909668 23 6 0 2.015254 5.284746 10.389203 24 6 0 2.268884 5.362447 9.013685 25 6 0 1.328770 5.935277 8.172204 26 6 0 0.065413 9.648017 2.731832 27 6 0 1.181924 9.294126 1.974002 28 6 0 1.294462 9.726218 0.661785 29 6 0 0.328214 10.510799 0.052513 30 6 0 -0.790364 10.871021 0.796338 31 6 0 -0.900857 10.438658 2.107409 32 1 0 3.995476 11.851798 6.101324 33 1 0 0.834207 12.593220 3.499011 34 1 0 0.907116 7.988422 5.327387 35 1 0 -2.211778 8.973386 4.140057 36 1 0 -2.733605 7.070138 8.955697 37 1 0 -1.028488 6.771433 10.479519 38 1 0 0.624270 5.738254 11.976019 39 1 0 3.197569 4.971646 8.611803 40 1 0 1.519917 5.989517 7.106333 41 1 0 1.956949 8.682326 2.418508 42 1 0 0.450731 10.829924 -0.976327 43 1 0 -1.578965 11.482784 0.372261 44 1 0 -0.940219 11.085501 4.834442 45 1 0 -0.254944 10.108842 6.145721 46 1 0 -0.479326 6.499205 3.636942 47 1 0 -2.254906 6.511473 3.634828 48 1 0 -1.362595 7.423916 2.406346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911407 0.000000 3 F 8.709741 5.418604 0.000000 4 O 4.636741 4.240900 4.791078 0.000000 5 N 5.438710 3.886354 5.596396 2.840681 0.000000 6 N 5.921687 5.186250 6.199335 3.083749 1.348438 7 N 7.624462 5.333735 5.636370 4.485316 2.190196 8 N 2.553808 5.260430 7.406055 2.762323 4.370331 9 N 9.343459 12.685461 13.148020 9.012157 10.157748 10 C 7.203597 5.848404 6.171189 4.056384 2.080486 11 C 6.592257 4.025939 5.235976 3.797633 1.344936 12 C 4.083632 3.011196 5.823804 2.419728 1.444226 13 C 4.031106 2.882710 4.878374 1.401878 2.494510 14 C 2.845047 3.002527 5.874986 2.437019 3.842450 15 C 3.712933 3.807555 5.596031 2.954757 5.048654 16 C 1.735187 4.223311 7.158519 2.932265 4.259154 17 C 1.713355 6.330191 9.522013 4.977407 5.915265 18 C 2.540889 6.344954 8.774482 4.073720 5.332219 19 C 8.184031 11.569174 12.247807 7.977888 9.158267 20 C 3.980068 7.628972 9.473484 4.750998 6.042135 21 C 4.696024 8.720220 10.830571 6.075080 7.040359 22 C 6.069949 9.945470 11.627297 6.961491 7.949169 23 C 6.759906 10.211332 11.208178 6.764274 7.990903 24 C 6.292592 9.302460 9.903023 5.605945 7.126360 25 C 4.977761 7.982925 8.964905 4.467691 6.102909 26 C 5.259497 2.373014 3.623582 2.356324 3.013413 27 C 6.418112 3.622230 2.346423 2.646539 3.655730 28 C 7.587479 4.076257 1.342347 4.031676 4.673271 29 C 7.833086 3.615181 2.350270 4.944157 5.147456 30 C 6.919187 2.342432 3.607214 4.794723 4.710794 31 C 5.598941 1.353145 4.065700 3.683530 3.680833 32 H 7.988156 6.923589 6.819325 4.781734 3.122521 33 H 6.778663 3.420472 5.031732 4.284728 2.135278 34 H 4.104730 4.776692 5.736383 0.976743 3.226657 35 H 2.842042 2.284637 6.223756 3.354870 4.113400 36 H 2.448293 7.240441 10.601747 6.041254 6.839116 37 H 4.419989 8.731503 11.360850 6.578594 7.294779 38 H 6.767159 10.808597 12.676632 7.983883 8.800371 39 H 7.118229 9.742146 9.741281 5.792629 7.451153 40 H 4.921299 7.361785 7.953652 3.615750 5.600723 41 H 6.556094 4.511077 2.589297 2.247398 3.768671 42 H 8.866829 4.503122 2.594368 5.988346 6.116451 43 H 7.359819 2.554423 4.507282 5.764140 5.441631 44 H 4.149903 2.310157 6.143989 3.358791 2.072647 45 H 3.491405 3.838470 6.765822 2.722264 2.042161 46 H 4.205779 4.649471 5.472874 2.618298 5.172281 47 H 3.463365 4.388215 6.570837 3.938015 5.954073 48 H 4.608651 3.470421 4.877692 3.354517 5.254030 6 7 8 9 10 6 N 0.000000 7 N 2.261078 0.000000 8 N 4.432703 6.421978 0.000000 9 N 9.167880 11.250883 7.627893 0.000000 10 C 1.320751 1.357191 5.724956 9.937427 0.000000 11 C 2.201712 1.320922 5.658057 11.327534 2.085035 12 C 2.430045 3.599430 3.369504 10.037838 3.468639 13 C 3.295636 4.406514 2.967146 10.005783 4.286204 14 C 4.604418 5.890078 2.476141 10.045526 5.721691 15 C 5.732890 6.922341 3.169621 10.357286 6.774188 16 C 4.703131 6.422221 1.304069 8.888479 5.974160 17 C 6.016666 8.029659 2.305341 7.756307 7.332728 18 C 5.229315 7.356197 1.377481 6.858899 6.534015 19 C 8.234065 10.375674 6.482781 1.162331 9.088831 20 C 5.617019 7.854539 2.461083 5.390125 6.837870 21 C 6.532515 8.786152 3.730603 4.829831 7.710094 22 C 7.256528 9.507068 4.874956 3.508158 8.325502 23 C 7.178982 9.386466 5.085958 2.591288 8.153326 24 C 6.353564 8.517264 4.248165 3.509500 7.328857 25 C 5.520130 7.712367 2.867502 4.831652 6.629959 26 C 4.026905 4.366233 4.423737 11.341230 4.654998 27 C 4.401383 4.470752 5.181131 11.509712 4.777753 28 C 5.487580 5.048506 6.530433 12.823739 5.627091 29 C 6.179169 5.509490 7.204390 13.913099 6.302377 30 C 5.919171 5.420667 6.684940 13.783886 6.209303 31 C 4.911720 4.869182 5.359638 12.563992 5.435425 32 H 2.099964 2.150013 6.343732 9.637427 1.081812 33 H 3.230454 2.148390 6.153125 12.272723 3.145201 34 H 3.239206 5.016505 1.915226 8.159881 4.374938 35 H 5.082500 6.127471 3.320759 10.942018 6.139300 36 H 6.885775 8.919602 3.349169 7.712395 8.186272 37 H 6.903077 9.112988 4.071772 5.633643 8.106162 38 H 8.089250 10.321519 5.833801 3.489792 9.127144 39 H 6.612053 8.660206 4.888191 3.492684 7.465495 40 H 5.106261 7.190675 2.519934 5.646308 6.192188 41 H 4.190424 4.534426 4.924462 10.702247 4.578472 42 H 7.127008 6.235608 8.277836 14.915010 7.128101 43 H 6.715612 6.093731 7.445780 14.696240 6.979270 44 H 3.257739 3.958142 4.082529 10.968941 4.115929 45 H 2.515376 4.185040 2.759196 9.212357 3.745352 46 H 5.631216 6.950421 2.986336 9.629690 6.655986 47 H 6.631675 7.912923 3.468299 10.537652 7.735495 48 H 6.078912 6.931772 4.176434 11.319070 6.977641 11 12 13 14 15 11 C 0.000000 12 C 2.521872 0.000000 13 C 3.376534 1.552397 0.000000 14 C 4.787700 2.542295 1.564005 0.000000 15 C 5.880979 3.914509 2.559521 1.532902 0.000000 16 C 5.443590 2.965458 2.519293 1.503169 2.479273 17 C 7.205471 4.782405 4.812481 3.912268 4.669818 18 C 6.664828 4.379526 4.265429 3.667799 4.343455 19 C 10.365979 8.961031 8.922408 8.914775 9.256530 20 C 7.379211 5.359550 5.278038 4.930213 5.474257 21 C 8.372972 6.405215 6.524670 6.142690 6.763630 22 C 9.251422 7.484152 7.590653 7.340289 7.878858 23 C 9.248096 7.672091 7.623011 7.538121 7.927635 24 C 8.357947 6.825584 6.590669 6.593846 6.867450 25 C 7.380964 5.626810 5.335133 5.232166 5.557873 26 C 3.298507 2.514215 1.523577 2.534634 2.995325 27 C 3.715531 3.581480 2.532380 3.619858 3.661984 28 C 4.379184 4.721707 3.806811 4.767104 4.655391 29 C 4.687710 5.080768 4.350507 5.121815 5.094898 30 C 4.358261 4.392345 3.848281 4.420286 4.636206 31 C 3.667637 3.108356 2.562042 3.123455 3.614981 32 H 3.129842 4.455190 5.212035 6.625423 7.624779 33 H 1.081178 2.857386 3.579644 4.861531 5.901348 34 H 4.378951 2.657120 1.921960 2.475972 3.068861 35 H 4.904646 2.737496 2.167646 1.093602 2.154212 36 H 8.124727 5.740402 5.871780 4.948578 5.669379 37 H 8.619757 6.560869 6.817951 6.309400 7.041048 38 H 10.091734 8.347294 8.553610 8.271855 8.857514 39 H 8.603958 7.281083 6.931200 7.069756 7.210115 40 H 6.826456 5.136045 4.615939 4.606997 4.786442 41 H 4.003440 3.821819 2.723783 3.860112 3.813777 42 H 5.520007 6.128683 5.434352 6.172796 6.059304 43 H 5.007392 5.073218 4.697539 5.095315 5.349517 44 H 2.723473 1.091316 2.188170 2.813056 4.223483 45 H 3.300829 1.091452 2.176489 2.731043 4.174186 46 H 6.060762 4.218441 2.781335 2.167862 1.092443 47 H 6.834320 4.708121 3.511275 2.170683 1.092973 48 H 5.862037 4.237242 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735482 6.607681 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719647 3.026243 2.501491 3.716134 1.402242 22 C 5.975445 4.403587 3.772379 2.451177 2.423296 23 C 6.322857 5.203691 4.267626 1.428957 2.798839 24 C 5.540657 4.941976 3.762320 2.451604 2.423591 25 C 4.157489 3.762158 2.485095 3.717190 1.401621 26 C 3.860761 6.240901 5.750922 10.286364 6.758528 27 C 4.869056 7.231766 6.548129 10.520070 7.364669 28 C 6.123420 8.524277 7.900750 11.855020 8.744371 29 C 6.573607 8.983663 8.547367 12.904733 9.541988 30 C 5.868580 8.213065 7.959342 12.724443 9.089804 31 C 4.527047 6.851261 6.606911 11.483765 7.761482 32 H 6.758526 7.930710 7.043809 8.882563 7.136744 33 H 5.722540 7.619980 7.213246 11.281419 8.075560 34 H 2.430955 4.179087 3.163857 7.097584 3.775256 35 H 2.118737 4.261009 4.330079 9.797716 5.699552 36 H 3.489918 1.080586 2.214891 6.603708 2.938925 37 H 4.826191 2.738203 2.728272 4.581820 2.162382 38 H 6.863471 5.067057 4.646696 2.673226 3.406842 39 H 6.182874 5.881437 4.632027 2.674419 3.407154 40 H 3.778451 4.032860 2.685237 4.591847 2.151397 41 H 4.886261 7.128789 6.269240 9.755600 6.899046 42 H 7.638087 10.050614 9.624049 13.922550 10.612540 43 H 6.513910 8.773879 8.661450 13.618663 9.866638 44 H 3.379847 5.136014 5.003906 9.876007 6.124086 45 H 2.551912 3.918848 3.530736 8.121783 4.475407 46 H 2.763978 4.793449 4.183915 8.566044 5.079271 47 H 2.689683 4.480797 4.392782 9.428158 5.578145 48 H 3.434282 5.703979 5.399762 10.234444 6.521950 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426821 1.400862 0.000000 25 C 2.414528 2.788911 2.410298 1.385655 0.000000 26 C 8.032257 9.073205 9.026369 7.917264 6.706575 27 C 8.697563 9.605108 9.358695 8.136137 7.051322 28 C 10.080356 10.988219 10.717690 9.473449 8.413014 29 C 10.841533 11.849049 11.704909 10.515433 9.373681 30 C 10.323888 11.431277 11.449936 10.355104 9.124456 31 C 8.970090 10.101233 10.181091 9.138480 7.876129 32 H 7.917245 8.365094 8.089089 7.319470 6.812128 33 H 9.096747 10.059818 10.113527 9.206194 8.149327 34 H 5.106752 6.000218 5.844640 4.726410 3.533579 35 H 6.800756 8.070079 8.397958 7.541052 6.166344 36 H 2.928515 4.248982 5.272023 5.286252 4.290065 37 H 1.085087 2.132821 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158354 3.409018 3.873519 39 H 3.873716 3.409324 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394009 2.142933 1.084233 41 H 8.249611 9.042509 8.664810 7.390214 6.406708 42 H 11.918945 12.915471 12.742527 11.532533 10.412691 43 H 11.054222 12.213819 12.315568 11.266707 10.003443 44 H 7.090880 8.248170 8.557975 7.779316 6.543223 45 H 5.418982 6.518630 6.814165 6.092880 4.902390 46 H 6.434517 7.421076 7.300059 6.144448 4.914858 47 H 6.773544 7.929196 8.084597 7.121589 5.810552 48 H 7.826555 8.928639 8.928153 7.816280 6.534877 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395956 2.380279 2.723385 2.395500 1.384939 32 H 5.626324 5.611822 6.434450 7.199666 7.211731 33 H 3.139081 3.651107 4.059727 4.058430 3.592999 34 H 3.193685 3.609096 4.993778 5.875526 5.632160 35 H 2.761127 4.038797 4.995883 5.052050 4.099011 36 H 7.294961 8.307921 9.595262 10.023949 9.208585 37 H 8.336547 9.142960 10.512600 11.160016 10.517953 38 H 10.052540 10.629937 12.015195 12.846588 12.382720 39 H 8.139589 8.173559 9.456773 10.591357 10.572972 40 H 5.885275 6.113551 7.452916 8.462772 8.305571 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411440 3.870182 3.380227 2.164331 1.084429 44 H 2.738362 3.986807 4.924684 4.980567 4.046572 45 H 3.459715 4.486824 5.711446 6.134234 5.429871 46 H 3.321292 3.651945 4.734079 5.439957 5.222887 47 H 4.004645 4.723695 5.636629 5.958196 5.404402 48 H 2.663038 3.187347 3.924798 4.234172 3.847350 31 32 33 34 35 31 C 0.000000 32 H 6.474750 0.000000 33 H 3.096634 4.161173 0.000000 34 H 4.431781 5.006258 4.955042 0.000000 35 H 2.827931 7.117712 4.774114 3.479570 0.000000 36 H 7.848881 8.734543 8.544539 5.221372 5.204330 37 H 9.140955 8.379673 9.278488 5.636674 6.814511 38 H 11.036724 9.124281 10.903867 7.024782 8.939326 39 H 9.433581 7.367201 9.477052 5.013432 8.079076 40 H 7.116476 6.442420 7.555916 2.745140 5.623861 41 H 3.368759 5.269182 4.209885 3.169421 4.519594 42 H 3.389588 7.981390 4.825444 6.929591 6.059131 43 H 2.135596 8.002045 4.102808 6.553201 4.570975 44 H 2.802974 5.152988 2.684247 3.639717 2.561262 45 H 4.102919 4.594119 3.789916 2.552692 3.023434 46 H 4.246934 7.399141 6.235496 2.645296 3.062039 47 H 4.425973 8.583120 6.822662 3.878726 2.513589 48 H 3.064512 7.871971 5.722024 3.742023 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306227 0.000000 38 H 4.708671 2.457352 0.000000 39 H 6.300853 4.958543 4.304358 0.000000 40 H 4.762388 4.299320 4.957738 2.473261 0.000000 41 H 8.205808 8.805921 10.089084 7.325653 5.423829 42 H 11.086978 12.243196 13.918279 11.567056 9.481671 43 H 9.720083 11.164968 13.133966 11.536908 9.226417 44 H 6.026949 7.105341 9.057748 8.292705 6.097771 45 H 4.824256 5.524353 7.339444 6.662746 4.587128 46 H 5.804902 6.869974 8.446134 6.371989 4.036512 47 H 5.371490 6.958555 8.857934 7.541275 5.154907 48 H 6.700659 8.106386 9.918051 8.081858 5.697039 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953017 2.522812 0.000000 44 H 4.472759 5.980393 4.525140 0.000000 45 H 4.562843 7.193157 6.080591 1.772827 0.000000 46 H 3.490851 6.395497 6.058334 4.762408 4.401568 47 H 4.892010 6.872571 5.984578 4.908076 4.821359 48 H 3.550087 5.131424 4.545187 4.413758 4.734833 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305668 0.0724292 0.0656208 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9869662766 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 229. Iteration 1 A*A^-1 deviation from orthogonality is 3.87D-15 for 1363 733. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 229. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 2412 2235. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 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 -0.000000046 0.000000035 -0.000000034 2 9 0.000000212 0.000000689 0.000000386 3 9 0.000000089 0.000000870 0.000000178 4 8 -0.000000000 0.000000123 -0.000000190 5 7 0.000000151 0.000000014 0.000000442 6 7 0.000000240 -0.000000229 0.000000667 7 7 0.000000162 0.000000009 0.000000678 8 7 -0.000000143 -0.000000102 -0.000000245 9 7 -0.000000435 -0.000001503 -0.000000794 10 6 0.000000277 -0.000000423 0.000000548 11 6 0.000000353 0.000000193 0.000000739 12 6 0.000000342 0.000000069 0.000000283 13 6 0.000000201 0.000000396 0.000000201 14 6 0.000000032 0.000000194 -0.000000031 15 6 -0.000000145 0.000000525 -0.000000244 16 6 -0.000000158 0.000000076 -0.000000177 17 6 -0.000000053 -0.000000197 -0.000000383 18 6 -0.000000150 -0.000000445 -0.000000032 19 6 -0.000000280 -0.000001356 -0.000000620 20 6 -0.000000212 -0.000000533 -0.000000473 21 6 -0.000000221 -0.000000796 -0.000000536 22 6 -0.000000259 -0.000001036 -0.000000511 23 6 -0.000000382 -0.000001040 -0.000000536 24 6 -0.000000402 -0.000000783 -0.000000723 25 6 -0.000000261 -0.000000596 -0.000000425 26 6 0.000000174 0.000000513 0.000000162 27 6 0.000000126 0.000000535 0.000000161 28 6 0.000000116 0.000000819 0.000000172 29 6 0.000000258 0.000001010 0.000000367 30 6 0.000000229 0.000000950 0.000000486 31 6 0.000000101 0.000000785 0.000000240 32 1 0.000000303 -0.000000426 0.000000667 33 1 0.000000400 0.000000332 0.000000816 34 1 -0.000000076 -0.000000075 0.000000059 35 1 0.000000071 0.000000507 0.000000056 36 1 -0.000000143 -0.000000417 -0.000000266 37 1 -0.000000192 -0.000000798 -0.000000321 38 1 -0.000000279 -0.000001233 -0.000000506 39 1 -0.000000314 -0.000000854 -0.000000620 40 1 -0.000000229 -0.000000433 -0.000000451 41 1 0.000000009 0.000000448 0.000000070 42 1 0.000000257 0.000001184 0.000000439 43 1 0.000000285 0.000001112 0.000000536 44 1 0.000000247 0.000000217 0.000000467 45 1 0.000000099 -0.000000028 0.000000323 46 1 -0.000000141 0.000000437 -0.000000385 47 1 -0.000000153 0.000000549 -0.000000409 48 1 -0.000000063 0.000000713 -0.000000233 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001503 RMS 0.000000482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000182 RMS 0.000000045 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= 1.82D-11 DEPred=-1.23D-11 R=-1.48D+00 Trust test=-1.48D+00 RLast= 7.87D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00205 0.00300 0.00325 0.00404 0.00697 Eigenvalues --- 0.00849 0.00958 0.01332 0.01467 0.01654 Eigenvalues --- 0.01805 0.01915 0.02037 0.02072 0.02078 Eigenvalues --- 0.02139 0.02150 0.02169 0.02184 0.02194 Eigenvalues --- 0.02203 0.02211 0.02219 0.02236 0.02242 Eigenvalues --- 0.02261 0.02269 0.02283 0.02296 0.02403 Eigenvalues --- 0.02446 0.02500 0.03199 0.04547 0.04778 Eigenvalues --- 0.04888 0.05061 0.05447 0.05545 0.05599 Eigenvalues --- 0.05784 0.05927 0.06506 0.06702 0.07447 Eigenvalues --- 0.07464 0.08509 0.08659 0.09838 0.12710 Eigenvalues --- 0.14911 0.15362 0.15815 0.15904 0.15960 Eigenvalues --- 0.15992 0.16001 0.16002 0.16009 0.16019 Eigenvalues --- 0.16029 0.16097 0.16135 0.16941 0.18140 Eigenvalues --- 0.19082 0.19485 0.20758 0.21670 0.22109 Eigenvalues --- 0.22214 0.22876 0.23071 0.23496 0.23794 Eigenvalues --- 0.24226 0.24564 0.24802 0.24899 0.25010 Eigenvalues --- 0.25115 0.25373 0.25754 0.26228 0.26706 Eigenvalues --- 0.27460 0.28585 0.29548 0.29947 0.30754 Eigenvalues --- 0.32721 0.33565 0.34462 0.34499 0.34552 Eigenvalues --- 0.34684 0.34730 0.34786 0.35069 0.35350 Eigenvalues --- 0.35419 0.35445 0.35481 0.35497 0.35556 Eigenvalues --- 0.35679 0.35910 0.35995 0.36440 0.37007 Eigenvalues --- 0.39754 0.40912 0.41528 0.42199 0.42531 Eigenvalues --- 0.42976 0.44044 0.45496 0.45765 0.46801 Eigenvalues --- 0.46913 0.46960 0.47473 0.47713 0.47853 Eigenvalues --- 0.48075 0.48755 0.49270 0.51562 0.51820 Eigenvalues --- 0.52942 0.54182 0.54348 0.56778 0.59574 Eigenvalues --- 0.62383 0.68006 1.26571 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-3.15264708D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.05079748D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002244 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 0.00000 0.00000 0.00000 0.00000 3.27903 R2 3.23777 -0.00000 0.00000 -0.00000 -0.00000 3.23777 R3 2.55707 -0.00000 0.00000 0.00000 0.00000 2.55707 R4 2.53667 -0.00000 0.00000 -0.00000 -0.00000 2.53667 R5 2.64916 -0.00000 0.00000 -0.00000 -0.00000 2.64916 R6 1.84578 0.00000 0.00000 0.00000 0.00000 1.84578 R7 2.54818 0.00000 0.00000 0.00000 0.00000 2.54818 R8 2.54156 -0.00000 0.00000 0.00000 0.00000 2.54156 R9 2.72919 -0.00000 0.00000 -0.00000 -0.00000 2.72919 R10 2.49586 -0.00000 0.00000 -0.00000 -0.00000 2.49586 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49618 -0.00000 0.00000 -0.00000 -0.00000 2.49618 R13 2.46433 -0.00000 0.00000 -0.00000 -0.00000 2.46433 R14 2.60306 0.00000 0.00000 0.00000 0.00000 2.60306 R15 2.19649 -0.00000 0.00000 -0.00000 -0.00000 2.19649 R16 2.04433 0.00000 0.00000 0.00000 0.00000 2.04433 R17 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R18 2.93360 0.00000 0.00000 -0.00000 -0.00000 2.93360 R19 2.06229 -0.00000 0.00000 0.00000 0.00000 2.06229 R20 2.06255 0.00000 0.00000 0.00000 0.00000 2.06255 R21 2.95554 0.00000 0.00000 0.00000 0.00000 2.95554 R22 2.87914 0.00000 0.00000 0.00000 0.00000 2.87914 R23 2.89676 -0.00000 0.00000 -0.00000 -0.00000 2.89676 R24 2.84058 0.00000 0.00000 -0.00000 -0.00000 2.84058 R25 2.06661 0.00000 0.00000 -0.00000 -0.00000 2.06661 R26 2.06442 -0.00000 0.00000 -0.00000 -0.00000 2.06442 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59095 -0.00000 0.00000 -0.00000 -0.00000 2.59094 R30 2.04201 0.00000 0.00000 0.00000 0.00000 2.04201 R31 2.77577 -0.00000 0.00000 -0.00000 -0.00000 2.77577 R32 2.70034 0.00000 0.00000 0.00000 0.00000 2.70034 R33 2.64985 -0.00000 0.00000 -0.00000 -0.00000 2.64985 R34 2.64868 -0.00000 0.00000 -0.00000 -0.00000 2.64868 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05052 0.00000 0.00000 0.00000 0.00000 2.05052 R37 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64725 0.00000 0.00000 0.00000 0.00000 2.64725 R40 2.61851 -0.00000 0.00000 -0.00000 -0.00000 2.61851 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 2.63625 -0.00000 0.00000 -0.00000 -0.00000 2.63625 R44 2.63798 0.00000 0.00000 0.00000 0.00000 2.63798 R45 2.61936 0.00000 0.00000 0.00000 0.00000 2.61936 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61876 -0.00000 0.00000 -0.00000 -0.00000 2.61876 R48 2.62818 0.00000 0.00000 0.00000 0.00000 2.62818 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61715 -0.00000 0.00000 -0.00000 -0.00000 2.61715 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56465 0.00000 0.00000 0.00000 0.00000 1.56465 A2 1.85758 -0.00000 0.00000 0.00000 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-0.00000 0.01441 D103 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D104 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D105 -0.01260 -0.00000 0.00000 0.00000 0.00000 -0.01260 D106 3.12607 -0.00000 0.00000 -0.00000 -0.00000 3.12606 D107 -3.13848 -0.00000 0.00000 0.00000 0.00000 -3.13848 D108 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D109 3.14106 -0.00000 0.00000 -0.00000 -0.00000 3.14106 D110 -0.00037 -0.00000 0.00000 0.00000 0.00000 -0.00037 D111 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D112 -3.14090 0.00000 0.00000 0.00000 0.00000 -3.14090 D113 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14117 D114 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D115 0.00026 -0.00000 0.00000 -0.00000 -0.00000 0.00026 D116 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D117 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D118 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D120 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D121 3.13842 0.00000 0.00000 -0.00000 -0.00000 3.13842 D122 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 D123 -0.00389 0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14058 0.00000 0.00000 0.00000 0.00000 3.14058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000134 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.057722D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963928 7.975237 6.692538 2 9 0 -2.001262 10.812191 2.800645 3 9 0 2.380797 9.369819 -0.041606 4 8 0 1.081696 8.427954 4.472778 5 7 0 1.113057 11.199953 5.092890 6 7 0 2.115477 10.928003 5.952821 7 7 0 2.702478 12.609306 4.559578 8 7 0 -0.488441 7.381184 6.490046 9 7 0 3.763517 4.213858 11.973990 10 6 0 3.041949 11.797879 5.593171 11 6 0 1.480414 12.199225 4.271089 12 6 0 -0.110830 10.433496 5.113690 13 6 0 -0.055745 9.193708 4.181045 14 6 0 -1.351869 8.340590 4.376920 15 6 0 -1.362345 7.116072 3.454838 16 6 0 -1.474213 7.892837 5.806628 17 6 0 -2.183559 7.277741 8.049044 18 6 0 -0.863940 7.032997 7.768803 19 6 0 2.979737 4.694527 11.262891 20 6 0 0.123598 6.439554 8.679948 21 6 0 -0.114763 6.363673 10.059697 22 6 0 0.815703 5.790183 10.909672 23 6 0 2.015250 5.284740 10.389202 24 6 0 2.268864 5.362406 9.013679 25 6 0 1.328752 5.935238 8.172197 26 6 0 0.065417 9.648017 2.731834 27 6 0 1.181931 9.294131 1.974006 28 6 0 1.294471 9.726226 0.661790 29 6 0 0.328222 10.510804 0.052517 30 6 0 -0.790360 10.871020 0.796339 31 6 0 -0.900855 10.438655 2.107410 32 1 0 3.995474 11.851808 6.101302 33 1 0 0.834171 12.593244 3.499036 34 1 0 0.907118 7.988418 5.327388 35 1 0 -2.211775 8.973378 4.140051 36 1 0 -2.733601 7.070147 8.955700 37 1 0 -1.028456 6.771498 10.479525 38 1 0 0.624299 5.738314 11.976026 39 1 0 3.197535 4.971575 8.611793 40 1 0 1.519886 5.989451 7.106322 41 1 0 1.956957 8.682334 2.418514 42 1 0 0.450740 10.829931 -0.976322 43 1 0 -1.578963 11.482781 0.372262 44 1 0 -0.940225 11.085491 4.834446 45 1 0 -0.254945 10.108836 6.145724 46 1 0 -0.479315 6.499203 3.636942 47 1 0 -2.254894 6.511463 3.634823 48 1 0 -1.362584 7.423910 2.406343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911401 0.000000 3 F 8.709743 5.418604 0.000000 4 O 4.636740 4.240901 4.791078 0.000000 5 N 5.438701 3.886351 5.596393 2.840687 0.000000 6 N 5.921686 5.186247 6.199313 3.083743 1.348438 7 N 7.624452 5.333726 5.636369 4.485329 2.190196 8 N 2.553808 5.260429 7.406057 2.762324 4.370337 9 N 9.343458 12.685461 13.148019 9.012155 10.157755 10 C 7.203593 5.848397 6.171168 4.056386 2.080486 11 C 6.592243 4.025932 5.235988 3.797649 1.344936 12 C 4.083622 3.011198 5.823803 2.419728 1.444225 13 C 4.031104 2.882711 4.878374 1.401877 2.494510 14 C 2.845049 3.002526 5.874988 2.437019 3.842451 15 C 3.712941 3.807555 5.596035 2.954754 5.048655 16 C 1.735187 4.223309 7.158521 2.932266 4.259155 17 C 1.713355 6.330186 9.522014 4.977405 5.915257 18 C 2.540889 6.344951 8.774483 4.073719 5.332218 19 C 8.184030 11.569173 12.247806 7.977887 9.158274 20 C 3.980067 7.628970 9.473484 4.750996 6.042136 21 C 4.696024 8.720207 10.830561 6.075067 7.040335 22 C 6.069950 9.945459 11.627287 6.961479 7.949150 23 C 6.759905 10.211331 11.208178 6.764273 7.990909 24 C 6.292590 9.302468 9.903033 5.605955 7.126390 25 C 4.977759 7.982933 8.964915 4.467703 6.102940 26 C 5.259496 2.373014 3.623582 2.356324 3.013411 27 C 6.418112 3.622230 2.346423 2.646539 3.655727 28 C 7.587479 4.076257 1.342347 4.031676 4.673268 29 C 7.833085 3.615181 2.350270 4.944157 5.147451 30 C 6.919185 2.342432 3.607214 4.794723 4.710790 31 C 5.598937 1.353145 4.065700 3.683530 3.680830 32 H 7.988156 6.923581 6.819294 4.781732 3.122521 33 H 6.778643 3.420464 5.031766 4.284750 2.135278 34 H 4.104730 4.776693 5.736383 0.976743 3.226663 35 H 2.842043 2.284635 6.223756 3.354869 4.113399 36 H 2.448294 7.240436 10.601748 6.041252 6.839106 37 H 4.419990 8.731480 11.360831 6.578572 7.294733 38 H 6.767159 10.808580 12.676616 7.983866 8.800338 39 H 7.118227 9.742162 9.741300 5.792649 7.451203 40 H 4.921295 7.361804 7.953674 3.615780 5.600781 41 H 6.556095 4.511077 2.589298 2.247397 3.768669 42 H 8.866828 4.503122 2.594367 5.988346 6.116447 43 H 7.359816 2.554423 4.507282 5.764140 5.441626 44 H 4.149887 2.310159 6.143989 3.358791 2.072646 45 H 3.491395 3.838474 6.765821 2.722264 2.042162 46 H 4.205787 4.649471 5.472877 2.618293 5.172281 47 H 3.463377 4.388216 6.570841 3.938013 5.954074 48 H 4.608658 3.470422 4.877696 3.354514 5.254031 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432711 6.421989 0.000000 9 N 9.167892 11.250905 7.627892 0.000000 10 C 1.320751 1.357191 5.724966 9.937449 0.000000 11 C 2.201712 1.320921 5.658064 11.327548 2.085035 12 C 2.430046 3.599429 3.369504 10.037837 3.468639 13 C 3.295630 4.406517 2.967146 10.005781 4.286201 14 C 4.604417 5.890079 2.476140 10.045524 5.721691 15 C 5.732886 6.922345 3.169618 10.357280 6.774185 16 C 4.703135 6.422224 1.304069 8.888478 5.974164 17 C 6.016667 8.029653 2.305341 7.756306 7.332728 18 C 5.229320 7.356201 1.377481 6.858898 6.534022 19 C 8.234077 10.375694 6.482780 1.162331 9.088852 20 C 5.617026 7.854547 2.461083 5.390125 6.837881 21 C 6.532496 8.786130 3.730599 4.829831 7.710077 22 C 7.256513 9.507053 4.874953 3.508159 8.325489 23 C 7.178993 9.386483 5.085958 2.591288 8.153344 24 C 6.353601 8.517312 4.248166 3.509500 7.328905 25 C 5.520169 7.712414 2.867505 4.831651 6.630006 26 C 4.026893 4.366232 4.423737 11.341229 4.654987 27 C 4.401365 4.470753 5.181132 11.509711 4.777737 28 C 5.487561 5.048503 6.530434 12.823738 5.627072 29 C 6.179152 5.509482 7.204390 13.913098 6.302358 30 C 5.919159 5.420657 6.684939 13.783885 6.209287 31 C 4.911711 4.869175 5.359638 12.563991 5.435413 32 H 2.099964 2.150013 6.343745 9.637455 1.081812 33 H 3.230455 2.148390 6.153131 12.272735 3.145201 34 H 3.239206 5.016518 1.915227 8.159879 4.374944 35 H 5.082500 6.127468 3.320759 10.942017 6.139298 36 H 6.885775 8.919592 3.349169 7.712392 8.186271 37 H 6.903036 9.112939 4.071766 5.633644 8.106119 38 H 8.089221 10.321486 5.833797 3.489793 9.127114 39 H 6.612111 8.660281 4.888195 3.492683 7.465569 40 H 5.106328 7.190752 2.519939 5.646308 6.192265 41 H 4.190404 4.534431 4.924464 10.702246 4.578458 42 H 7.126990 6.235598 8.277836 14.915009 7.128080 43 H 6.715602 6.093719 7.445779 14.696239 6.979255 44 H 3.257742 3.958137 4.082525 10.968939 4.115929 45 H 2.515382 4.185040 2.759197 9.212355 3.745356 46 H 5.631209 6.950426 2.986332 9.629683 6.655982 47 H 6.631673 7.912926 3.468295 10.537645 7.735494 48 H 6.078905 6.931774 4.176432 11.319064 6.977635 11 12 13 14 15 11 C 0.000000 12 C 2.521871 0.000000 13 C 3.376541 1.552397 0.000000 14 C 4.787702 2.542295 1.564006 0.000000 15 C 5.880985 3.914509 2.559521 1.532902 0.000000 16 C 5.443591 2.965455 2.519293 1.503169 2.479273 17 C 7.205460 4.782395 4.812477 3.912269 4.669824 18 C 6.664827 4.379521 4.265427 3.667799 4.343456 19 C 10.365992 8.961030 8.922406 8.914773 9.256525 20 C 7.379214 5.359545 5.278035 4.930211 5.474256 21 C 8.372947 6.405190 6.524656 6.142685 6.763633 22 C 9.251403 7.484132 7.590641 7.340285 7.878859 23 C 9.248106 7.672088 7.623009 7.538119 7.927631 24 C 8.357985 6.825600 6.590678 6.593847 6.867440 25 C 7.381002 5.626828 5.335144 5.232167 5.557864 26 C 3.298513 2.514215 1.523578 2.534635 2.995326 27 C 3.715542 3.581480 2.532380 3.619859 3.661986 28 C 4.379193 4.721706 3.806811 4.767106 4.655394 29 C 4.687713 5.080768 4.350507 5.121816 5.094900 30 C 4.358259 4.392346 3.848281 4.420286 4.636207 31 C 3.667636 3.108357 2.562043 3.123455 3.614981 32 H 3.129842 4.455190 5.212030 6.625422 7.624774 33 H 1.081178 2.857384 3.579656 4.861535 5.901360 34 H 4.378965 2.657121 1.921961 2.475972 3.068859 35 H 4.904643 2.737497 2.167646 1.093602 2.154212 36 H 8.124712 5.740391 5.871776 4.948579 5.669385 37 H 8.619706 6.560828 6.817927 6.309393 7.041054 38 H 10.091698 8.347264 8.553593 8.271850 8.857518 39 H 8.604019 7.281112 6.931217 7.069759 7.210101 40 H 6.826522 5.136084 4.615964 4.607002 4.786425 41 H 4.003455 3.821817 2.723782 3.860114 3.813779 42 H 5.520010 6.128684 5.434352 6.172797 6.059307 43 H 5.007387 5.073219 4.697539 5.095314 5.349518 44 H 2.723466 1.091316 2.188169 2.813053 4.223481 45 H 3.300827 1.091453 2.176489 2.731045 4.174187 46 H 6.060770 4.218439 2.781334 2.167862 1.092443 47 H 6.834325 4.708121 3.511275 2.170684 1.092973 48 H 5.862043 4.237242 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735481 6.607680 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719644 3.026246 2.501490 3.716134 1.402242 22 C 5.975443 4.403589 3.772378 2.451178 2.423296 23 C 6.322856 5.203690 4.267625 1.428957 2.798838 24 C 5.540657 4.941973 3.762319 2.451604 2.423591 25 C 4.157490 3.762155 2.485095 3.717191 1.401621 26 C 3.860761 6.240899 5.750921 10.286363 6.758526 27 C 4.869057 7.231766 6.548129 10.520069 7.364668 28 C 6.123421 8.524277 7.900751 11.855019 8.744370 29 C 6.573608 8.983662 8.547366 12.904732 9.541986 30 C 5.868580 8.213062 7.959340 12.724442 9.089802 31 C 4.527046 6.851257 6.606909 11.483764 7.761480 32 H 6.758532 7.930715 7.043820 8.882590 7.136759 33 H 5.722539 7.619964 7.213241 11.281430 8.075560 34 H 2.430956 4.179086 3.163856 7.097582 3.775254 35 H 2.118737 4.261010 4.330079 9.797715 5.699552 36 H 3.489918 1.080586 2.214890 6.603706 2.938923 37 H 4.826186 2.738208 2.728271 4.581821 2.162382 38 H 6.863468 5.067060 4.646696 2.673227 3.406842 39 H 6.182876 5.881434 4.632026 2.674418 3.407154 40 H 3.778454 4.032855 2.685236 4.591847 2.151397 41 H 4.886262 7.128789 6.269240 9.755599 6.899045 42 H 7.638088 10.050613 9.624049 13.922549 10.612539 43 H 6.513909 8.773875 8.661447 13.618662 9.866636 44 H 3.379840 5.135999 5.003897 9.876003 6.124078 45 H 2.551911 3.918836 3.530729 8.121780 4.475401 46 H 2.763979 4.793456 4.183916 8.566038 5.079269 47 H 2.689683 4.480805 4.392784 9.428152 5.578143 48 H 3.434282 5.703984 5.399763 10.234439 6.521948 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426822 1.400862 0.000000 25 C 2.414528 2.788912 2.410298 1.385654 0.000000 26 C 8.032245 9.073194 9.026368 7.917273 6.706586 27 C 8.697551 9.605098 9.358694 8.136146 7.051333 28 C 10.080345 10.988209 10.717689 9.473458 8.413025 29 C 10.841521 11.849038 11.704907 10.515441 9.373690 30 C 10.323876 11.431266 11.449934 10.355112 9.124465 31 C 8.970077 10.101222 10.181090 9.138488 7.876138 32 H 7.917231 8.365086 8.089113 7.319525 6.812181 33 H 9.096720 10.059797 10.113534 9.206229 8.149362 34 H 5.106739 6.000208 5.844638 4.726418 3.533591 35 H 6.800752 8.070076 8.397957 7.541054 6.166346 36 H 2.928520 4.248985 5.272020 5.286246 4.290059 37 H 1.085087 2.132821 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158353 3.409018 3.873519 39 H 3.873716 3.409324 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394010 2.142933 1.084233 41 H 8.249600 9.042498 8.664809 7.390224 6.406720 42 H 11.918933 12.915460 12.742526 11.532542 10.412700 43 H 11.054210 12.213808 12.315566 11.266714 10.003451 44 H 7.090853 8.248148 8.557971 7.779328 6.543237 45 H 5.418956 6.518608 6.814161 6.092895 4.902408 46 H 6.434521 7.421077 7.300054 6.144436 4.914846 47 H 6.773552 7.929202 8.084591 7.121574 5.810535 48 H 7.826556 8.928639 8.928149 7.816271 6.534869 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395957 2.380279 2.723385 2.395500 1.384939 32 H 5.626310 5.611801 6.434423 7.199641 7.211712 33 H 3.139100 3.651137 4.059757 4.058452 3.593010 34 H 3.193686 3.609097 4.993778 5.875527 5.632160 35 H 2.761126 4.038796 4.995882 5.052049 4.099009 36 H 7.294958 8.307921 9.595262 10.023948 9.208583 37 H 8.336524 9.142940 10.512580 11.159995 10.517931 38 H 10.052523 10.629920 12.015179 12.846571 12.382703 39 H 8.139606 8.173578 9.456792 10.591375 10.572989 40 H 5.885298 6.113575 7.452939 8.462793 8.305591 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411440 3.870182 3.380227 2.164331 1.084430 44 H 2.738362 3.986808 4.924685 4.980569 4.046575 45 H 3.459716 4.486824 5.711446 6.134234 5.429872 46 H 3.321292 3.651947 4.734081 5.439959 5.222888 47 H 4.004647 4.723698 5.636632 5.958199 5.404405 48 H 2.663040 3.187350 3.924802 4.234175 3.847353 31 32 33 34 35 31 C 0.000000 32 H 6.474737 0.000000 33 H 3.096642 4.161173 0.000000 34 H 4.431781 5.006262 4.955060 0.000000 35 H 2.827929 7.117711 4.774110 3.479571 0.000000 36 H 7.848878 8.734547 8.544518 5.221370 5.204331 37 H 9.140932 8.379634 9.278435 5.636654 6.814503 38 H 11.036707 9.124254 10.903829 7.024767 8.939321 39 H 9.433598 7.367284 9.477110 5.013449 8.079080 40 H 7.116497 6.442502 7.555978 2.745171 5.623867 41 H 3.368759 5.269160 4.209916 3.169421 4.519594 42 H 3.389588 7.981362 4.825466 6.929591 6.059129 43 H 2.135596 8.002027 4.102811 6.553201 4.570973 44 H 2.802976 5.152989 2.684236 3.639716 2.561259 45 H 4.102921 4.594125 3.789910 2.552692 3.023438 46 H 4.246934 7.399134 6.235512 2.645292 3.062039 47 H 4.425974 8.583117 6.822670 3.878724 2.513591 48 H 3.064513 7.871962 5.722039 3.742021 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306242 0.000000 38 H 4.708677 2.457353 0.000000 39 H 6.300845 4.958543 4.304358 0.000000 40 H 4.762379 4.299319 4.957738 2.473261 0.000000 41 H 8.205808 8.805901 10.089068 7.325673 5.423855 42 H 11.086977 12.243175 13.918262 11.567073 9.481691 43 H 9.720079 11.164946 13.133949 11.536924 9.226436 44 H 6.026933 7.105297 9.057716 8.292731 6.097802 45 H 4.824244 5.524308 7.339411 6.662775 4.587168 46 H 5.804909 6.869982 8.446138 6.371972 4.036490 47 H 5.371501 6.958572 8.857945 7.541252 5.154878 48 H 6.700665 8.106390 9.918053 8.081847 5.697027 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953017 2.522813 0.000000 44 H 4.472758 5.980395 4.525143 0.000000 45 H 4.562841 7.193157 6.080594 1.772827 0.000000 46 H 3.490852 6.395499 6.058334 4.762405 4.401566 47 H 4.892012 6.872574 5.984580 4.908073 4.821360 48 H 3.550090 5.131427 4.545189 4.413757 4.734835 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305668 0.0724291 0.0656209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9869525254 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= 0.000019 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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 381. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 3009 2537. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 381. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2450 1406. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 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 -0.000000091 0.000000075 -0.000000192 2 9 0.000000242 0.000000694 0.000000409 3 9 0.000000136 0.000000834 0.000000155 4 8 0.000000031 0.000000160 0.000000006 5 7 0.000000349 -0.000000017 0.000000555 6 7 0.000000117 -0.000000159 0.000000342 7 7 0.000000518 -0.000000002 0.000000777 8 7 -0.000000178 -0.000000103 -0.000000192 9 7 -0.000000485 -0.000001464 -0.000000833 10 6 0.000000265 -0.000000262 0.000000729 11 6 0.000000246 0.000000019 0.000000704 12 6 0.000000072 0.000000120 0.000000379 13 6 -0.000000024 0.000000254 0.000000035 14 6 -0.000000028 0.000000396 -0.000000077 15 6 -0.000000067 0.000000518 -0.000000284 16 6 0.000000072 0.000000053 -0.000000019 17 6 -0.000000153 -0.000000316 -0.000000145 18 6 -0.000000044 -0.000000248 -0.000000541 19 6 -0.000000156 -0.000001441 -0.000000483 20 6 -0.000000201 -0.000000609 -0.000000366 21 6 -0.000000224 -0.000000833 -0.000000374 22 6 -0.000000430 -0.000001014 -0.000000471 23 6 -0.000000367 -0.000001019 -0.000000714 24 6 -0.000000233 -0.000000820 -0.000000635 25 6 -0.000000293 -0.000000544 -0.000000496 26 6 0.000000094 0.000000530 0.000000228 27 6 0.000000054 0.000000604 0.000000167 28 6 0.000000151 0.000000793 0.000000285 29 6 0.000000208 0.000001010 0.000000350 30 6 0.000000217 0.000000982 0.000000417 31 6 0.000000224 0.000000692 0.000000426 32 1 0.000000282 -0.000000421 0.000000635 33 1 0.000000350 0.000000321 0.000000716 34 1 -0.000000047 -0.000000056 -0.000000070 35 1 0.000000035 0.000000443 0.000000072 36 1 -0.000000186 -0.000000376 -0.000000298 37 1 -0.000000193 -0.000000855 -0.000000336 38 1 -0.000000290 -0.000001270 -0.000000496 39 1 -0.000000301 -0.000000816 -0.000000638 40 1 -0.000000212 -0.000000388 -0.000000450 41 1 0.000000048 0.000000417 0.000000019 42 1 0.000000241 0.000001191 0.000000420 43 1 0.000000298 0.000001114 0.000000528 44 1 0.000000210 0.000000235 0.000000481 45 1 0.000000169 -0.000000109 0.000000250 46 1 -0.000000179 0.000000401 -0.000000387 47 1 -0.000000168 0.000000564 -0.000000388 48 1 -0.000000076 0.000000720 -0.000000202 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001464 RMS 0.000000481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000233 RMS 0.000000049 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= 6.37D-12 DEPred=-1.06D-11 R=-6.02D-01 Trust test=-6.02D-01 RLast= 7.37D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00209 0.00316 0.00335 0.00408 0.00674 Eigenvalues --- 0.00850 0.00949 0.01319 0.01484 0.01656 Eigenvalues --- 0.01805 0.01914 0.02036 0.02072 0.02078 Eigenvalues --- 0.02139 0.02147 0.02167 0.02184 0.02194 Eigenvalues --- 0.02203 0.02211 0.02219 0.02236 0.02241 Eigenvalues --- 0.02261 0.02268 0.02287 0.02294 0.02396 Eigenvalues --- 0.02448 0.02500 0.03193 0.04543 0.04784 Eigenvalues --- 0.04857 0.05068 0.05431 0.05536 0.05597 Eigenvalues --- 0.05774 0.05935 0.06462 0.06704 0.07435 Eigenvalues --- 0.07477 0.08510 0.08658 0.09837 0.12724 Eigenvalues --- 0.14922 0.15368 0.15770 0.15904 0.15961 Eigenvalues --- 0.15993 0.16001 0.16002 0.16009 0.16019 Eigenvalues --- 0.16027 0.16095 0.16138 0.16948 0.17978 Eigenvalues --- 0.19085 0.19491 0.20827 0.21558 0.22081 Eigenvalues --- 0.22176 0.22869 0.23079 0.23500 0.23796 Eigenvalues --- 0.24236 0.24540 0.24801 0.24902 0.25011 Eigenvalues --- 0.25116 0.25379 0.25757 0.26235 0.26721 Eigenvalues --- 0.27509 0.28588 0.29549 0.29991 0.30757 Eigenvalues --- 0.32720 0.33540 0.34462 0.34495 0.34553 Eigenvalues --- 0.34678 0.34726 0.34787 0.35077 0.35350 Eigenvalues --- 0.35419 0.35446 0.35481 0.35497 0.35556 Eigenvalues --- 0.35680 0.35912 0.35994 0.36438 0.36944 Eigenvalues --- 0.39727 0.40957 0.41549 0.42243 0.42529 Eigenvalues --- 0.42985 0.43972 0.45500 0.45728 0.46798 Eigenvalues --- 0.46912 0.46968 0.47347 0.47705 0.47824 Eigenvalues --- 0.48072 0.48720 0.49303 0.51465 0.51865 Eigenvalues --- 0.52980 0.54212 0.54347 0.56777 0.59599 Eigenvalues --- 0.62457 0.67964 1.26606 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-5.38401913D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08590162D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003328 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 -0.00000 0.00000 -0.00000 -0.00000 3.27903 R2 3.23777 0.00000 0.00000 0.00000 0.00000 3.23777 R3 2.55707 -0.00000 0.00000 -0.00000 -0.00000 2.55707 R4 2.53667 0.00000 0.00000 0.00000 0.00000 2.53667 R5 2.64916 0.00000 0.00000 0.00000 0.00000 2.64916 R6 1.84578 0.00000 0.00000 -0.00000 -0.00000 1.84578 R7 2.54818 -0.00000 0.00000 -0.00000 -0.00000 2.54818 R8 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R9 2.72919 0.00000 0.00000 0.00000 0.00000 2.72919 R10 2.49586 -0.00000 0.00000 0.00000 0.00000 2.49586 R11 2.56472 -0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49618 0.00000 0.00000 0.00000 0.00000 2.49618 R13 2.46433 -0.00000 0.00000 0.00000 0.00000 2.46433 R14 2.60306 -0.00000 0.00000 -0.00000 -0.00000 2.60306 R15 2.19649 -0.00000 0.00000 0.00000 0.00000 2.19649 R16 2.04433 -0.00000 0.00000 0.00000 0.00000 2.04433 R17 2.04313 0.00000 0.00000 -0.00000 -0.00000 2.04313 R18 2.93360 -0.00000 0.00000 0.00000 0.00000 2.93361 R19 2.06229 0.00000 0.00000 -0.00000 -0.00000 2.06229 R20 2.06255 -0.00000 0.00000 -0.00000 -0.00000 2.06255 R21 2.95554 -0.00000 0.00000 -0.00000 -0.00000 2.95554 R22 2.87914 -0.00000 0.00000 -0.00000 -0.00000 2.87914 R23 2.89676 -0.00000 0.00000 0.00000 0.00000 2.89677 R24 2.84058 -0.00000 0.00000 0.00000 0.00000 2.84058 R25 2.06661 -0.00000 0.00000 0.00000 0.00000 2.06661 R26 2.06442 -0.00000 0.00000 -0.00000 -0.00000 2.06442 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06500 -0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59094 0.00000 0.00000 0.00000 0.00000 2.59095 R30 2.04201 0.00000 0.00000 -0.00000 -0.00000 2.04201 R31 2.77577 0.00000 0.00000 0.00000 0.00000 2.77577 R32 2.70034 0.00000 0.00000 0.00000 0.00000 2.70034 R33 2.64985 0.00000 0.00000 0.00000 0.00000 2.64985 R34 2.64868 0.00000 0.00000 -0.00000 -0.00000 2.64868 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05052 -0.00000 0.00000 -0.00000 -0.00000 2.05052 R37 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64725 0.00000 0.00000 -0.00000 -0.00000 2.64725 R40 2.61851 0.00000 0.00000 0.00000 0.00000 2.61851 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 2.63625 -0.00000 0.00000 0.00000 0.00000 2.63625 R44 2.63798 -0.00000 0.00000 -0.00000 -0.00000 2.63798 R45 2.61936 -0.00000 0.00000 -0.00000 -0.00000 2.61936 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61876 0.00000 0.00000 0.00000 0.00000 2.61876 R48 2.62818 0.00000 0.00000 -0.00000 -0.00000 2.62818 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61715 0.00000 0.00000 0.00000 0.00000 2.61716 R51 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56465 -0.00000 0.00000 -0.00000 -0.00000 1.56465 A2 1.85758 0.00000 0.00000 0.00000 0.00000 1.85758 A3 1.91396 -0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.11036 -0.00000 0.00000 -0.00000 -0.00000 2.11036 A5 2.25826 0.00000 0.00000 0.00000 0.00000 2.25826 A6 1.78747 0.00000 0.00000 0.00000 0.00000 1.78747 A7 1.78454 -0.00000 0.00000 0.00000 0.00000 1.78454 A8 1.96018 -0.00000 0.00000 0.00000 0.00000 1.96018 A9 2.01053 -0.00000 0.00000 -0.00000 -0.00000 2.01053 A10 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A11 2.15121 -0.00000 0.00000 0.00000 0.00000 2.15121 A12 1.92827 0.00000 0.00000 -0.00000 -0.00000 1.92827 A13 2.14580 0.00000 0.00000 -0.00000 -0.00000 2.14580 A14 2.20906 -0.00000 0.00000 0.00000 0.00000 2.20906 A15 1.96613 -0.00000 0.00000 -0.00000 -0.00000 1.96613 A16 1.90001 0.00000 0.00000 0.00000 0.00000 1.90001 A17 1.85811 0.00000 0.00000 -0.00000 -0.00000 1.85811 A18 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A19 1.91261 0.00000 0.00000 -0.00000 -0.00000 1.91261 A20 1.89580 -0.00000 0.00000 0.00000 0.00000 1.89580 A21 1.91772 -0.00000 0.00000 -0.00000 -0.00000 1.91772 A22 1.92664 -0.00000 0.00000 0.00000 0.00000 1.92664 A23 1.87161 0.00000 0.00000 -0.00000 -0.00000 1.87161 A24 1.90814 0.00000 0.00000 0.00000 0.00000 1.90814 A25 1.91361 -0.00000 0.00000 0.00000 0.00000 1.91361 A26 1.92589 -0.00000 0.00000 0.00000 0.00000 1.92589 A27 1.94557 -0.00000 0.00000 0.00000 0.00000 1.94557 A28 1.92735 0.00000 0.00000 0.00000 0.00000 1.92735 A29 1.88481 0.00000 0.00000 0.00000 0.00000 1.88481 A30 1.91094 -0.00000 0.00000 -0.00000 -0.00000 1.91094 A31 1.90346 -0.00000 0.00000 -0.00000 -0.00000 1.90346 A32 1.89059 0.00000 0.00000 -0.00000 -0.00000 1.89059 A33 1.92333 0.00000 0.00000 0.00000 0.00000 1.92333 A34 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A35 1.93064 -0.00000 0.00000 0.00000 0.00000 1.93064 A36 1.89681 -0.00000 0.00000 -0.00000 -0.00000 1.89681 A37 1.89567 0.00000 0.00000 0.00000 0.00000 1.89567 A38 1.88984 0.00000 0.00000 -0.00000 -0.00000 1.88984 A39 1.98237 0.00000 0.00000 0.00000 0.00000 1.98237 A40 2.14282 -0.00000 0.00000 -0.00000 -0.00000 2.14282 A41 2.15772 -0.00000 0.00000 0.00000 0.00000 2.15772 A42 1.92753 -0.00000 0.00000 -0.00000 -0.00000 1.92753 A43 2.10675 -0.00000 0.00000 -0.00000 -0.00000 2.10674 A44 2.24865 0.00000 0.00000 0.00000 0.00000 2.24865 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08828 0.00000 0.00000 0.00000 0.00000 2.08828 A47 2.20485 -0.00000 0.00000 -0.00000 -0.00000 2.20485 A48 2.11523 0.00000 0.00000 0.00000 0.00000 2.11523 A49 2.09293 -0.00000 0.00000 0.00000 0.00000 2.09293 A50 2.07503 0.00000 0.00000 -0.00000 -0.00000 2.07503 A51 2.10856 0.00000 0.00000 0.00000 0.00000 2.10856 A52 2.09844 0.00000 0.00000 0.00000 0.00000 2.09844 A53 2.07604 -0.00000 0.00000 -0.00000 -0.00000 2.07604 A54 2.09029 -0.00000 0.00000 0.00000 0.00000 2.09029 A55 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A56 2.09297 -0.00000 0.00000 -0.00000 -0.00000 2.09297 A57 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09377 A58 2.09562 0.00000 0.00000 0.00000 0.00000 2.09562 A59 2.09378 -0.00000 0.00000 -0.00000 -0.00000 2.09378 A60 2.09023 -0.00000 0.00000 -0.00000 -0.00000 2.09023 A61 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A62 2.09994 0.00000 0.00000 -0.00000 -0.00000 2.09994 A63 2.10844 0.00000 0.00000 0.00000 0.00000 2.10844 A64 2.08255 -0.00000 0.00000 0.00000 0.00000 2.08255 A65 2.09216 -0.00000 0.00000 -0.00000 -0.00000 2.09216 A66 2.09985 0.00000 0.00000 0.00000 0.00000 2.09985 A67 2.14042 -0.00000 0.00000 -0.00000 -0.00000 2.14042 A68 2.04281 0.00000 0.00000 0.00000 0.00000 2.04281 A69 2.09460 0.00000 0.00000 0.00000 0.00000 2.09460 A70 2.08652 0.00000 0.00000 0.00000 0.00000 2.08652 A71 2.10207 -0.00000 0.00000 -0.00000 -0.00000 2.10207 A72 2.07032 0.00000 0.00000 -0.00000 -0.00000 2.07032 A73 2.07625 0.00000 0.00000 0.00000 0.00000 2.07626 A74 2.13661 -0.00000 0.00000 -0.00000 -0.00000 2.13661 A75 2.06268 -0.00000 0.00000 0.00000 0.00000 2.06268 A76 2.10028 0.00000 0.00000 0.00000 0.00000 2.10028 A77 2.12022 -0.00000 0.00000 -0.00000 -0.00000 2.12022 A78 2.08244 -0.00000 0.00000 -0.00000 -0.00000 2.08244 A79 2.11981 -0.00000 0.00000 -0.00000 -0.00000 2.11981 A80 2.08094 0.00000 0.00000 0.00000 0.00000 2.08094 A81 2.08299 -0.00000 0.00000 -0.00000 -0.00000 2.08299 A82 2.05295 0.00000 0.00000 0.00000 0.00000 2.05295 A83 2.14724 0.00000 0.00000 0.00000 0.00000 2.14724 A84 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 A85 3.14243 -0.00000 0.00000 -0.00000 -0.00000 3.14243 D1 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D2 3.11764 -0.00000 0.00000 -0.00001 -0.00001 3.11763 D3 0.00680 0.00000 0.00000 0.00000 0.00000 0.00680 D4 -3.11240 0.00000 0.00000 -0.00000 -0.00000 -3.11241 D5 1.26821 0.00000 0.00000 0.00000 0.00000 1.26821 D6 -0.83759 -0.00000 0.00000 0.00000 0.00000 -0.83759 D7 -2.93622 0.00000 0.00000 0.00000 0.00000 -2.93621 D8 0.00279 0.00000 0.00000 0.00000 0.00000 0.00279 D9 3.11014 0.00000 0.00000 0.00000 0.00000 3.11014 D10 -0.00386 -0.00000 0.00000 -0.00000 -0.00000 -0.00386 D11 -3.13549 -0.00000 0.00000 -0.00000 -0.00000 -3.13549 D12 -3.10744 0.00000 0.00000 -0.00000 -0.00000 -3.10744 D13 0.04412 -0.00000 0.00000 -0.00000 -0.00000 0.04412 D14 -1.56805 -0.00000 0.00000 -0.00002 -0.00002 -1.56808 D15 2.56941 -0.00000 0.00000 -0.00002 -0.00002 2.56939 D16 0.52871 -0.00000 0.00000 -0.00003 -0.00003 0.52868 D17 1.53181 -0.00000 0.00000 -0.00002 -0.00002 1.53179 D18 -0.61391 -0.00000 0.00000 -0.00002 -0.00002 -0.61393 D19 -2.65462 -0.00000 0.00000 -0.00002 -0.00002 -2.65464 D20 -0.00092 -0.00000 0.00000 -0.00000 -0.00000 -0.00092 D21 3.13317 0.00000 0.00000 0.00000 0.00000 3.13317 D22 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D23 -3.13523 -0.00000 0.00000 -0.00000 -0.00000 -3.13524 D24 0.00303 -0.00000 0.00000 0.00000 0.00000 0.00303 D25 3.13421 0.00000 0.00000 0.00000 0.00000 3.13421 D26 -0.00791 0.00000 0.00000 0.00000 0.00000 -0.00791 D27 -3.12469 0.00000 0.00000 0.00001 0.00001 -3.12469 D28 0.01347 -0.00000 0.00000 -0.00000 -0.00000 0.01347 D29 3.14091 -0.00000 0.00000 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-0.00000 0.00106 D121 3.13842 0.00000 0.00000 0.00000 0.00000 3.13842 D122 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D123 -0.00389 -0.00000 0.00000 0.00000 0.00000 -0.00389 D124 3.14058 -0.00000 0.00000 -0.00000 -0.00000 3.14058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000196 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.332503D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963931 7.975232 6.692538 2 9 0 -2.001259 10.812203 2.800649 3 9 0 2.380777 9.369797 -0.041618 4 8 0 1.081694 8.427958 4.472776 5 7 0 1.113070 11.199950 5.092886 6 7 0 2.115475 10.928007 5.952836 7 7 0 2.702511 12.609279 4.559571 8 7 0 -0.488440 7.381196 6.490051 9 7 0 3.763521 4.213869 11.973995 10 6 0 3.041959 11.797870 5.593185 11 6 0 1.480448 12.199203 4.271070 12 6 0 -0.110825 10.433504 5.113685 13 6 0 -0.055748 9.193713 4.181043 14 6 0 -1.351872 8.340600 4.376925 15 6 0 -1.362358 7.116082 3.454843 16 6 0 -1.474213 7.892846 5.806633 17 6 0 -2.183562 7.277733 8.049043 18 6 0 -0.863940 7.032998 7.768805 19 6 0 2.979741 4.694535 11.262895 20 6 0 0.123598 6.439556 8.679950 21 6 0 -0.114788 6.363621 10.059692 22 6 0 0.815678 5.790133 10.909667 23 6 0 2.015254 5.284746 10.389204 24 6 0 2.268893 5.362466 9.013689 25 6 0 1.328779 5.935296 8.172208 26 6 0 0.065412 9.648017 2.731831 27 6 0 1.181920 9.294123 1.973999 28 6 0 1.294457 9.726213 0.661782 29 6 0 0.328210 10.510795 0.052511 30 6 0 -0.790366 10.871020 0.796337 31 6 0 -0.900858 10.438659 2.107410 32 1 0 3.995477 11.851799 6.101330 33 1 0 0.834220 12.593211 3.498999 34 1 0 0.907116 7.988424 5.327387 35 1 0 -2.211778 8.973390 4.140060 36 1 0 -2.733606 7.070134 8.955696 37 1 0 -1.028504 6.771400 10.479516 38 1 0 0.624254 5.738221 11.976016 39 1 0 3.197585 4.971679 8.611810 40 1 0 1.519933 5.989549 7.106339 41 1 0 1.956945 8.682322 2.418504 42 1 0 0.450725 10.829918 -0.976330 43 1 0 -1.578967 11.482785 0.372261 44 1 0 -0.940215 11.085505 4.834441 45 1 0 -0.254941 10.108846 6.145720 46 1 0 -0.479331 6.499207 3.636944 47 1 0 -2.254910 6.511478 3.634831 48 1 0 -1.362600 7.423919 2.406348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911409 0.000000 3 F 8.709740 5.418604 0.000000 4 O 4.636742 4.240900 4.791079 0.000000 5 N 5.438715 3.886353 5.596398 2.840679 0.000000 6 N 5.921689 5.186250 6.199345 3.083751 1.348438 7 N 7.624468 5.333736 5.636373 4.485313 2.190196 8 N 2.553808 5.260430 7.406055 2.762323 4.370331 9 N 9.343460 12.685463 13.148024 9.012160 10.157750 10 C 7.203600 5.848405 6.171200 4.056385 2.080486 11 C 6.592263 4.025940 5.235973 3.797628 1.344936 12 C 4.083637 3.011194 5.823805 2.419727 1.444226 13 C 4.031108 2.882709 4.878374 1.401878 2.494509 14 C 2.845046 3.002527 5.874985 2.437019 3.842450 15 C 3.712929 3.807555 5.596028 2.954758 5.048654 16 C 1.735187 4.223312 7.158518 2.932265 4.259155 17 C 1.713355 6.330193 9.522012 4.977408 5.915271 18 C 2.540889 6.344955 8.774481 4.073722 5.332222 19 C 8.184031 11.569176 12.247810 7.977891 9.158270 20 C 3.980068 7.628973 9.473485 4.751000 6.042138 21 C 4.696023 8.720227 10.830578 6.075087 7.040375 22 C 6.069949 9.945476 11.627303 6.961498 7.949183 23 C 6.759907 10.211333 11.208180 6.764277 7.990906 24 C 6.292593 9.302457 9.903020 5.605941 7.126349 25 C 4.977762 7.982921 8.964901 4.467686 6.102896 26 C 5.259498 2.373014 3.623582 2.356324 3.013413 27 C 6.418112 3.622230 2.346423 2.646540 3.655731 28 C 7.587478 4.076257 1.342347 4.031676 4.673273 29 C 7.833085 3.615181 2.350270 4.944157 5.147457 30 C 6.919187 2.342432 3.607214 4.794723 4.710795 31 C 5.598941 1.353145 4.065700 3.683529 3.680833 32 H 7.988157 6.923590 6.819340 4.781737 3.122521 33 H 6.778671 3.420472 5.031720 4.284719 2.135277 34 H 4.104731 4.776691 5.736382 0.976743 3.226655 35 H 2.842041 2.284638 6.223756 3.354870 4.113400 36 H 2.448292 7.240443 10.601746 6.041255 6.839122 37 H 4.419988 8.731514 11.360860 6.578605 7.294806 38 H 6.767158 10.808606 12.676642 7.983893 8.800393 39 H 7.118230 9.742139 9.741274 5.792621 7.451133 40 H 4.921301 7.361776 7.953642 3.615736 5.600697 41 H 6.556093 4.511077 2.589297 2.247398 3.768672 42 H 8.866828 4.503122 2.594368 5.988346 6.116453 43 H 7.359820 2.554423 4.507282 5.764139 5.441631 44 H 4.149909 2.310155 6.143989 3.358791 2.072648 45 H 3.491410 3.838468 6.765823 2.722263 2.042161 46 H 4.205774 4.649472 5.472872 2.618300 5.172281 47 H 3.463358 4.388215 6.570834 3.938016 5.954072 48 H 4.608647 3.470422 4.877689 3.354518 5.254030 6 7 8 9 10 6 N 0.000000 7 N 2.261078 0.000000 8 N 4.432701 6.421976 0.000000 9 N 9.167882 11.250882 7.627894 0.000000 10 C 1.320751 1.357191 5.724954 9.937427 0.000000 11 C 2.201712 1.320922 5.658055 11.327534 2.085035 12 C 2.430045 3.599430 3.369505 10.037842 3.468639 13 C 3.295638 4.406514 2.967147 10.005786 4.286206 14 C 4.604418 5.890077 2.476141 10.045528 5.721692 15 C 5.732893 6.922341 3.169623 10.357288 6.774190 16 C 4.703130 6.422221 1.304069 8.888480 5.974159 17 C 6.016669 8.029665 2.305341 7.756308 7.332731 18 C 5.229316 7.356199 1.377481 6.858900 6.534016 19 C 8.234067 10.375673 6.482782 1.162331 9.088831 20 C 5.617020 7.854540 2.461083 5.390126 6.837871 21 C 6.532531 8.786168 3.730605 4.829831 7.710110 22 C 7.256542 9.507083 4.874957 3.508159 8.325516 23 C 7.178984 9.386466 5.085959 2.591289 8.153325 24 C 6.353551 8.517247 4.248164 3.509501 7.328841 25 C 5.520115 7.712350 2.867501 4.831652 6.629942 26 C 4.026910 4.366234 4.423737 11.341233 4.655002 27 C 4.401390 4.470754 5.181131 11.509716 4.777760 28 C 5.487588 5.048509 6.530433 12.823743 5.627100 29 C 6.179176 5.509494 7.204390 13.913102 6.302385 30 C 5.919175 5.420670 6.684940 13.783889 6.209309 31 C 4.911723 4.869184 5.359638 12.563994 5.435428 32 H 2.099965 2.150014 6.343730 9.637426 1.081812 33 H 3.230454 2.148390 6.153124 12.272724 3.145201 34 H 3.239207 5.016501 1.915226 8.159884 4.374937 35 H 5.082500 6.127473 3.320759 10.942019 6.139301 36 H 6.885778 8.919608 3.349169 7.712396 8.186276 37 H 6.903103 9.113017 4.071775 5.633643 8.106190 38 H 8.089272 10.321543 5.833803 3.489792 9.127167 39 H 6.612030 8.660177 4.888190 3.492685 7.465467 40 H 5.106232 7.190643 2.519931 5.646309 6.192155 41 H 4.190433 4.534427 4.924462 10.702251 4.578481 42 H 7.127015 6.235612 8.277836 14.915014 7.128110 43 H 6.715615 6.093735 7.445780 14.696242 6.979275 44 H 3.257738 3.958143 4.082531 10.968945 4.115928 45 H 2.515373 4.185040 2.759196 9.212360 3.745350 46 H 5.631221 6.950421 2.986337 9.629693 6.655989 47 H 6.631677 7.912923 3.468300 10.537655 7.735497 48 H 6.078915 6.931771 4.176435 11.319072 6.977643 11 12 13 14 15 11 C 0.000000 12 C 2.521872 0.000000 13 C 3.376532 1.552397 0.000000 14 C 4.787699 2.542295 1.564005 0.000000 15 C 5.880977 3.914509 2.559521 1.532902 0.000000 16 C 5.443591 2.965459 2.519294 1.503169 2.479272 17 C 7.205478 4.782411 4.812483 3.912268 4.669815 18 C 6.664831 4.379530 4.265430 3.667799 4.343454 19 C 10.365980 8.961035 8.922411 8.914777 9.256532 20 C 7.379214 5.359554 5.278040 4.930214 5.474257 21 C 8.372989 6.405228 6.524678 6.142692 6.763628 22 C 9.251436 7.484164 7.590660 7.340292 7.878857 23 C 9.248097 7.672094 7.623014 7.538122 7.927637 24 C 8.357934 6.825578 6.590666 6.593846 6.867454 25 C 7.380950 5.626802 5.335128 5.232165 5.557878 26 C 3.298505 2.514215 1.523577 2.534633 2.995324 27 C 3.715527 3.581481 2.532380 3.619857 3.661982 28 C 4.379181 4.721707 3.806811 4.767103 4.655389 29 C 4.687708 5.080768 4.350507 5.121814 5.094896 30 C 4.358260 4.392345 3.848280 4.420286 4.636205 31 C 3.667636 3.108355 2.562042 3.123454 3.614980 32 H 3.129842 4.455190 5.212038 6.625424 7.624782 33 H 1.081178 2.857387 3.579639 4.861529 5.901344 34 H 4.378946 2.657120 1.921960 2.475972 3.068862 35 H 4.904647 2.737496 2.167646 1.093602 2.154212 36 H 8.124735 5.740408 5.871782 4.948577 5.669375 37 H 8.619785 6.560891 6.817963 6.309404 7.041044 38 H 10.091756 8.347312 8.553621 8.271858 8.857512 39 H 8.603934 7.281070 6.931192 7.069755 7.210121 40 H 6.826427 5.136027 4.615928 4.606995 4.786450 41 H 4.003436 3.821820 2.723784 3.860111 3.813775 42 H 5.520007 6.128684 5.434352 6.172795 6.059302 43 H 5.007393 5.073217 4.697539 5.095314 5.349516 44 H 2.723475 1.091316 2.188170 2.813057 4.223484 45 H 3.300830 1.091452 2.176488 2.731042 4.174186 46 H 6.060760 4.218443 2.781336 2.167863 1.092443 47 H 6.834318 4.708120 3.511274 2.170683 1.092973 48 H 5.862034 4.237242 2.826584 2.173383 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735483 6.607681 5.696574 0.000000 20 C 3.594579 2.534476 1.468873 4.227796 0.000000 21 C 4.719648 3.026242 2.501491 3.716134 1.402242 22 C 5.975446 4.403586 3.772379 2.451178 2.423296 23 C 6.322857 5.203692 4.267626 1.428957 2.798839 24 C 5.540656 4.941977 3.762320 2.451604 2.423591 25 C 4.157488 3.762159 2.485095 3.717191 1.401621 26 C 3.860761 6.240903 5.750923 10.286367 6.758530 27 C 4.869055 7.231767 6.548129 10.520074 7.364670 28 C 6.123419 8.524277 7.900751 11.855023 8.744372 29 C 6.573607 8.983663 8.547367 12.904736 9.541989 30 C 5.868580 8.213066 7.959343 12.724446 9.089805 31 C 4.527047 6.851262 6.606912 11.483768 7.761483 32 H 6.758525 7.930712 7.043809 8.882562 7.136743 33 H 5.722541 7.619988 7.213249 11.281420 8.075563 34 H 2.430955 4.179089 3.163859 7.097587 3.775258 35 H 2.118737 4.261009 4.330079 9.797717 5.699553 36 H 3.489917 1.080586 2.214891 6.603709 2.938925 37 H 4.826193 2.738199 2.728273 4.581820 2.162382 38 H 6.863472 5.067055 4.646697 2.673227 3.406843 39 H 6.182873 5.881439 4.632027 2.674420 3.407154 40 H 3.778450 4.032863 2.685237 4.591847 2.151397 41 H 4.886260 7.128789 6.269240 9.755604 6.899048 42 H 7.638086 10.050614 9.624049 13.922553 10.612541 43 H 6.513911 8.773880 8.661450 13.618666 9.866640 44 H 3.379850 5.136021 5.003911 9.876010 6.124090 45 H 2.551913 3.918854 3.530740 8.121786 4.475411 46 H 2.763978 4.793445 4.183914 8.566046 5.079271 47 H 2.689682 4.480792 4.392781 9.428161 5.578145 48 H 3.434282 5.703977 5.399762 10.234446 6.521950 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426822 1.400862 0.000000 25 C 2.414528 2.788911 2.410298 1.385655 0.000000 26 C 8.032265 9.073212 9.026372 7.917261 6.706571 27 C 8.697570 9.605115 9.358698 8.136134 7.051318 28 C 10.080363 10.988226 10.717692 9.473446 8.413010 29 C 10.841539 11.849056 11.704911 10.515430 9.373677 30 C 10.323895 11.431284 11.449938 10.355101 9.124452 31 C 8.970097 10.101239 10.181093 9.138477 7.876125 32 H 7.917260 8.365108 8.089088 7.319452 6.812109 33 H 9.096764 10.059832 10.113528 9.206182 8.149314 34 H 5.106759 6.000225 5.844642 4.726407 3.533574 35 H 6.800758 8.070081 8.397958 7.541051 6.166343 36 H 2.928512 4.248980 5.272024 5.286255 4.290068 37 H 1.085087 2.132820 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158354 3.409018 3.873519 39 H 3.873716 3.409325 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394009 2.142933 1.084233 41 H 8.249618 9.042516 8.664813 7.390211 6.406704 42 H 11.918951 12.915477 12.742530 11.532530 10.412687 43 H 11.054229 12.213826 12.315570 11.266704 10.003439 44 H 7.090894 8.248182 8.557979 7.779310 6.543217 45 H 5.418997 6.518643 6.814168 6.092874 4.902382 46 H 6.434514 7.421074 7.300061 6.144453 4.914863 47 H 6.773538 7.929192 8.084598 7.121596 5.810559 48 H 7.826554 8.928639 8.928155 7.816283 6.534880 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395956 2.380279 2.723385 2.395500 1.384939 32 H 5.626330 5.611833 6.434462 7.199677 7.211738 33 H 3.139074 3.651096 4.059716 4.058421 3.592994 34 H 3.193685 3.609096 4.993777 5.875526 5.632159 35 H 2.761127 4.038796 4.995883 5.052050 4.099011 36 H 7.294962 8.307921 9.595262 10.023950 9.208586 37 H 8.336558 9.142971 10.512611 11.160027 10.517964 38 H 10.052550 10.629946 12.015205 12.846598 12.382730 39 H 8.139581 8.173551 9.456766 10.591351 10.572965 40 H 5.885264 6.113540 7.452906 8.462763 8.305562 41 H 2.146774 1.082843 2.148179 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164334 43 H 3.411440 3.870182 3.380227 2.164331 1.084429 44 H 2.738362 3.986808 4.924685 4.980567 4.046572 45 H 3.459715 4.486825 5.711446 6.134234 5.429870 46 H 3.321292 3.651944 4.734077 5.439956 5.222887 47 H 4.004644 4.723693 5.636626 5.958193 5.404401 48 H 2.663037 3.187345 3.924796 4.234169 3.847349 31 32 33 34 35 31 C 0.000000 32 H 6.474755 0.000000 33 H 3.096629 4.161173 0.000000 34 H 4.431780 5.006259 4.955036 0.000000 35 H 2.827931 7.117713 4.774115 3.479570 0.000000 36 H 7.848882 8.734546 8.544549 5.221374 5.204329 37 H 9.140966 8.379700 9.278516 5.636685 6.814515 38 H 11.036733 9.124304 10.903889 7.024791 8.939329 39 H 9.433574 7.367170 9.477029 5.013425 8.079074 40 H 7.116467 6.442386 7.555889 2.745126 5.623859 41 H 3.368759 5.269193 4.209874 3.169421 4.519594 42 H 3.389588 7.981402 4.825436 6.929591 6.059130 43 H 2.135596 8.002051 4.102805 6.553200 4.570976 44 H 2.802973 5.152987 2.684252 3.639717 2.561263 45 H 4.102918 4.594117 3.789918 2.552692 3.023433 46 H 4.246934 7.399146 6.235491 2.645298 3.062039 47 H 4.425972 8.583122 6.822658 3.878727 2.513588 48 H 3.064511 7.871975 5.722018 3.742024 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306219 0.000000 38 H 4.708668 2.457352 0.000000 39 H 6.300857 4.958543 4.304358 0.000000 40 H 4.762393 4.299320 4.957737 2.473260 0.000000 41 H 8.205809 8.805932 10.089094 7.325645 5.423817 42 H 11.086978 12.243206 13.918288 11.567049 9.481662 43 H 9.720084 11.164979 13.133976 11.536902 9.226409 44 H 6.026956 7.105363 9.057765 8.292694 6.097755 45 H 4.824263 5.524377 7.339462 6.662733 4.587109 46 H 5.804898 6.869969 8.446130 6.371996 4.036522 47 H 5.371484 6.958545 8.857927 7.541286 5.154922 48 H 6.700655 8.106383 9.918049 8.081863 5.697045 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953017 2.522812 0.000000 44 H 4.472760 5.980393 4.525139 0.000000 45 H 4.562844 7.193157 6.080590 1.772827 0.000000 46 H 3.490850 6.395496 6.058334 4.762410 4.401569 47 H 4.892008 6.872568 5.984576 4.908076 4.821358 48 H 3.550085 5.131421 4.545186 4.413758 4.734833 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774718 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305668 0.0724291 0.0656208 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9867950514 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= -0.000031 -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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2422 2214. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 2.74D-15 for 2856 2396. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 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 0.000000023 -0.000000041 0.000000146 2 9 0.000000182 0.000000697 0.000000373 3 9 0.000000066 0.000000889 0.000000186 4 8 0.000000054 0.000000141 -0.000000415 5 7 -0.000000092 -0.000000095 0.000000453 6 7 0.000000344 -0.000000156 0.000000852 7 7 0.000000146 -0.000000081 0.000000786 8 7 -0.000000037 -0.000000065 -0.000000412 9 7 -0.000000469 -0.000001482 -0.000000826 10 6 0.000000286 -0.000000415 0.000000326 11 6 0.000000468 0.000000283 0.000000783 12 6 0.000000537 0.000000015 0.000000189 13 6 0.000000260 0.000000508 0.000000243 14 6 0.000000074 0.000000039 -0.000000050 15 6 -0.000000189 0.000000552 -0.000000197 16 6 -0.000000288 0.000000089 -0.000000246 17 6 -0.000000141 -0.000000092 -0.000000517 18 6 -0.000000297 -0.000000531 0.000000273 19 6 -0.000000322 -0.000001326 -0.000000678 20 6 -0.000000193 -0.000000515 -0.000000457 21 6 -0.000000235 -0.000000789 -0.000000604 22 6 -0.000000133 -0.000001080 -0.000000579 23 6 -0.000000399 -0.000001046 -0.000000443 24 6 -0.000000453 -0.000000772 -0.000000675 25 6 -0.000000224 -0.000000608 -0.000000405 26 6 0.000000230 0.000000494 0.000000133 27 6 0.000000177 0.000000500 0.000000134 28 6 0.000000048 0.000000849 0.000000130 29 6 0.000000321 0.000000996 0.000000389 30 6 0.000000250 0.000000927 0.000000514 31 6 0.000000009 0.000000848 0.000000126 32 1 0.000000249 -0.000000437 0.000000652 33 1 0.000000356 0.000000371 0.000000794 34 1 -0.000000129 -0.000000155 0.000000274 35 1 0.000000095 0.000000552 0.000000057 36 1 -0.000000099 -0.000000433 -0.000000286 37 1 -0.000000180 -0.000000788 -0.000000316 38 1 -0.000000273 -0.000001224 -0.000000509 39 1 -0.000000320 -0.000000864 -0.000000606 40 1 -0.000000228 -0.000000450 -0.000000486 41 1 -0.000000005 0.000000457 0.000000102 42 1 0.000000262 0.000001178 0.000000454 43 1 0.000000276 0.000001112 0.000000538 44 1 0.000000237 0.000000229 0.000000451 45 1 0.000000066 0.000000001 0.000000397 46 1 -0.000000111 0.000000453 -0.000000382 47 1 -0.000000145 0.000000542 -0.000000419 48 1 -0.000000056 0.000000719 -0.000000248 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001482 RMS 0.000000494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000397 RMS 0.000000079 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= -5.28D-11 DEPred=-2.33D-11 R= 2.26D+00 Trust test= 2.26D+00 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 Eigenvalues --- 0.00208 0.00311 0.00335 0.00415 0.00699 Eigenvalues --- 0.00849 0.00958 0.01338 0.01480 0.01655 Eigenvalues --- 0.01805 0.01915 0.02037 0.02072 0.02078 Eigenvalues --- 0.02139 0.02150 0.02169 0.02184 0.02194 Eigenvalues --- 0.02203 0.02211 0.02220 0.02236 0.02242 Eigenvalues --- 0.02261 0.02269 0.02285 0.02295 0.02405 Eigenvalues --- 0.02448 0.02500 0.03201 0.04548 0.04780 Eigenvalues --- 0.04891 0.05061 0.05448 0.05546 0.05600 Eigenvalues --- 0.05802 0.05931 0.06519 0.06701 0.07444 Eigenvalues --- 0.07478 0.08511 0.08668 0.09843 0.12721 Eigenvalues --- 0.14923 0.15366 0.15842 0.15903 0.15961 Eigenvalues --- 0.15993 0.16001 0.16002 0.16010 0.16019 Eigenvalues --- 0.16028 0.16099 0.16137 0.16944 0.18156 Eigenvalues --- 0.19107 0.19492 0.20756 0.21683 0.22111 Eigenvalues --- 0.22230 0.22871 0.23071 0.23499 0.23793 Eigenvalues --- 0.24227 0.24584 0.24807 0.24901 0.25011 Eigenvalues --- 0.25115 0.25378 0.25758 0.26245 0.26704 Eigenvalues --- 0.27502 0.28584 0.29548 0.29977 0.30752 Eigenvalues --- 0.32727 0.33576 0.34462 0.34500 0.34552 Eigenvalues --- 0.34687 0.34727 0.34786 0.35070 0.35349 Eigenvalues --- 0.35419 0.35447 0.35482 0.35497 0.35556 Eigenvalues --- 0.35680 0.35912 0.35996 0.36441 0.37015 Eigenvalues --- 0.39750 0.40990 0.41543 0.42248 0.42531 Eigenvalues --- 0.42979 0.44058 0.45503 0.45767 0.46796 Eigenvalues --- 0.46916 0.46963 0.47470 0.47713 0.47836 Eigenvalues --- 0.48077 0.48770 0.49296 0.51586 0.51861 Eigenvalues --- 0.52964 0.54196 0.54351 0.56781 0.59591 Eigenvalues --- 0.62423 0.68016 1.26613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-9.36036055D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07824684D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003150 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 0.00000 0.00000 0.00000 0.00000 3.27903 R2 3.23777 -0.00000 0.00000 -0.00000 -0.00000 3.23777 R3 2.55707 0.00000 0.00000 0.00000 0.00000 2.55707 R4 2.53667 -0.00000 0.00000 -0.00000 -0.00000 2.53667 R5 2.64916 0.00000 0.00000 -0.00000 -0.00000 2.64916 R6 1.84578 0.00000 0.00000 0.00000 0.00000 1.84578 R7 2.54818 0.00000 0.00000 0.00000 0.00000 2.54818 R8 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R9 2.72919 -0.00000 0.00000 -0.00000 -0.00000 2.72919 R10 2.49586 -0.00000 0.00000 -0.00000 -0.00000 2.49586 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49618 -0.00000 0.00000 -0.00000 -0.00000 2.49618 R13 2.46433 -0.00000 0.00000 -0.00000 -0.00000 2.46433 R14 2.60306 0.00000 0.00000 0.00000 0.00000 2.60306 R15 2.19649 -0.00000 0.00000 -0.00000 -0.00000 2.19649 R16 2.04433 -0.00000 0.00000 -0.00000 -0.00000 2.04433 R17 2.04313 -0.00000 0.00000 0.00000 0.00000 2.04313 R18 2.93361 0.00000 0.00000 -0.00000 -0.00000 2.93360 R19 2.06229 -0.00000 0.00000 0.00000 0.00000 2.06229 R20 2.06255 0.00000 0.00000 0.00000 0.00000 2.06255 R21 2.95554 0.00000 0.00000 0.00000 0.00000 2.95554 R22 2.87914 0.00000 0.00000 0.00000 0.00000 2.87914 R23 2.89677 -0.00000 0.00000 -0.00000 -0.00000 2.89676 R24 2.84058 0.00000 0.00000 -0.00000 -0.00000 2.84058 R25 2.06661 0.00000 0.00000 -0.00000 -0.00000 2.06661 R26 2.06442 0.00000 0.00000 0.00000 0.00000 2.06442 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59095 -0.00000 0.00000 -0.00000 -0.00000 2.59094 R30 2.04201 -0.00000 0.00000 0.00000 0.00000 2.04201 R31 2.77577 -0.00000 0.00000 -0.00000 -0.00000 2.77577 R32 2.70034 -0.00000 0.00000 0.00000 0.00000 2.70034 R33 2.64985 -0.00000 0.00000 -0.00000 -0.00000 2.64985 R34 2.64868 -0.00000 0.00000 0.00000 0.00000 2.64868 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05052 0.00000 0.00000 0.00000 0.00000 2.05052 R37 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64725 0.00000 0.00000 0.00000 0.00000 2.64725 R40 2.61851 -0.00000 0.00000 -0.00000 -0.00000 2.61851 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 2.63625 0.00000 0.00000 -0.00000 -0.00000 2.63625 R44 2.63798 0.00000 0.00000 0.00000 0.00000 2.63798 R45 2.61936 0.00000 0.00000 0.00000 0.00000 2.61936 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61876 -0.00000 0.00000 -0.00000 -0.00000 2.61876 R48 2.62818 0.00000 0.00000 0.00000 0.00000 2.62818 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61716 -0.00000 0.00000 -0.00000 -0.00000 2.61715 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56465 0.00000 0.00000 0.00000 0.00000 1.56465 A2 1.85758 -0.00000 0.00000 -0.00000 -0.00000 1.85758 A3 1.91396 0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.11036 0.00000 0.00000 0.00000 0.00000 2.11036 A5 2.25826 -0.00000 0.00000 -0.00000 -0.00000 2.25826 A6 1.78747 -0.00000 0.00000 -0.00000 -0.00000 1.78747 A7 1.78454 0.00000 0.00000 -0.00000 -0.00000 1.78454 A8 1.96018 0.00000 0.00000 0.00000 0.00000 1.96018 A9 2.01053 0.00000 0.00000 0.00000 0.00000 2.01053 A10 2.12142 -0.00000 0.00000 -0.00000 -0.00000 2.12142 A11 2.15121 -0.00000 0.00000 -0.00000 -0.00000 2.15121 A12 1.92827 0.00000 0.00000 0.00000 0.00000 1.92827 A13 2.14580 0.00000 0.00000 0.00000 0.00000 2.14580 A14 2.20906 -0.00000 0.00000 -0.00000 -0.00000 2.20906 A15 1.96613 0.00000 0.00000 0.00000 0.00000 1.96613 A16 1.90001 -0.00000 0.00000 -0.00000 -0.00000 1.90001 A17 1.85811 -0.00000 0.00000 0.00000 0.00000 1.85811 A18 1.92877 -0.00000 0.00000 -0.00000 -0.00000 1.92877 A19 1.91261 -0.00000 0.00000 0.00000 0.00000 1.91261 A20 1.89580 0.00000 0.00000 -0.00000 -0.00000 1.89580 A21 1.91772 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 0.000032 0.000004 NO Predicted change in Energy=-2.516753D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963929 7.975236 6.692538 2 9 0 -2.001262 10.812192 2.800645 3 9 0 2.380796 9.369818 -0.041606 4 8 0 1.081696 8.427954 4.472778 5 7 0 1.113057 11.199953 5.092891 6 7 0 2.115477 10.928002 5.952822 7 7 0 2.702480 12.609303 4.559578 8 7 0 -0.488442 7.381184 6.490046 9 7 0 3.763518 4.213861 11.973990 10 6 0 3.041950 11.797877 5.593172 11 6 0 1.480416 12.199223 4.271088 12 6 0 -0.110830 10.433496 5.113690 13 6 0 -0.055746 9.193708 4.181045 14 6 0 -1.351870 8.340590 4.376920 15 6 0 -1.362346 7.116073 3.454838 16 6 0 -1.474214 7.892837 5.806628 17 6 0 -2.183560 7.277740 8.049044 18 6 0 -0.863940 7.032997 7.768803 19 6 0 2.979738 4.694529 11.262891 20 6 0 0.123597 6.439554 8.679948 21 6 0 -0.114764 6.363671 10.059697 22 6 0 0.815702 5.790182 10.909672 23 6 0 2.015251 5.284741 10.389202 24 6 0 2.268866 5.362410 9.013679 25 6 0 1.328753 5.935242 8.172198 26 6 0 0.065416 9.648017 2.731834 27 6 0 1.181930 9.294131 1.974006 28 6 0 1.294470 9.726226 0.661790 29 6 0 0.328222 10.510804 0.052517 30 6 0 -0.790360 10.871021 0.796339 31 6 0 -0.900855 10.438655 2.107410 32 1 0 3.995475 11.851804 6.101304 33 1 0 0.834174 12.593242 3.499035 34 1 0 0.907118 7.988418 5.327388 35 1 0 -2.211776 8.973378 4.140051 36 1 0 -2.733602 7.070146 8.955700 37 1 0 -1.028459 6.771493 10.479525 38 1 0 0.624297 5.738310 11.976026 39 1 0 3.197538 4.971582 8.611794 40 1 0 1.519888 5.989457 7.106323 41 1 0 1.956957 8.682334 2.418514 42 1 0 0.450740 10.829931 -0.976322 43 1 0 -1.578963 11.482782 0.372262 44 1 0 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6.330187 9.522014 4.977405 5.915257 18 C 2.540889 6.344951 8.774483 4.073719 5.332218 19 C 8.184030 11.569173 12.247805 7.977886 9.158272 20 C 3.980067 7.628970 9.473484 4.750996 6.042135 21 C 4.696024 8.720208 10.830561 6.075067 7.040335 22 C 6.069950 9.945460 11.627287 6.961480 7.949150 23 C 6.759905 10.211330 11.208177 6.764272 7.990906 24 C 6.292590 9.302467 9.903031 5.605953 7.126386 25 C 4.977759 7.982932 8.964914 4.467702 6.102937 26 C 5.259496 2.373014 3.623582 2.356324 3.013411 27 C 6.418113 3.622230 2.346423 2.646539 3.655728 28 C 7.587480 4.076257 1.342347 4.031676 4.673268 29 C 7.833086 3.615181 2.350270 4.944157 5.147452 30 C 6.919185 2.342432 3.607214 4.794723 4.710791 31 C 5.598938 1.353145 4.065700 3.683530 3.680831 32 H 7.988156 6.923582 6.819295 4.781732 3.122521 33 H 6.778645 3.420466 5.031763 4.284749 2.135278 34 H 4.104730 4.776693 5.736383 0.976743 3.226663 35 H 2.842043 2.284635 6.223756 3.354869 4.113399 36 H 2.448293 7.240436 10.601748 6.041252 6.839106 37 H 4.419990 8.731482 11.360832 6.578573 7.294736 38 H 6.767160 10.808582 12.676617 7.983867 8.800339 39 H 7.118227 9.742160 9.741298 5.792646 7.451197 40 H 4.921296 7.361802 7.953672 3.615777 5.600776 41 H 6.556095 4.511077 2.589298 2.247397 3.768669 42 H 8.866829 4.503122 2.594367 5.988346 6.116447 43 H 7.359816 2.554423 4.507282 5.764140 5.441627 44 H 4.149889 2.310159 6.143989 3.358791 2.072646 45 H 3.491396 3.838474 6.765821 2.722265 2.042162 46 H 4.205787 4.649471 5.472877 2.618293 5.172281 47 H 3.463377 4.388216 6.570841 3.938012 5.954074 48 H 4.608657 3.470422 4.877696 3.354514 5.254031 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432710 6.421987 0.000000 9 N 9.167889 11.250900 7.627892 0.000000 10 C 1.320751 1.357191 5.724965 9.937444 0.000000 11 C 2.201712 1.320921 5.658063 11.327544 2.085035 12 C 2.430046 3.599429 3.369504 10.037836 3.468639 13 C 3.295630 4.406516 2.967146 10.005781 4.286200 14 C 4.604417 5.890079 2.476140 10.045524 5.721691 15 C 5.732886 6.922344 3.169618 10.357281 6.774185 16 C 4.703135 6.422224 1.304069 8.888479 5.974163 17 C 6.016666 8.029653 2.305341 7.756307 7.332727 18 C 5.229319 7.356200 1.377481 6.858899 6.534021 19 C 8.234074 10.375690 6.482780 1.162331 9.088847 20 C 5.617024 7.854546 2.461083 5.390125 6.837879 21 C 6.532496 8.786131 3.730599 4.829832 7.710076 22 C 7.256512 9.507052 4.874953 3.508159 8.325488 23 C 7.178990 9.386480 5.085958 2.591289 8.153340 24 C 6.353596 8.517306 4.248166 3.509500 7.328899 25 C 5.520164 7.712408 2.867504 4.831652 6.630000 26 C 4.026894 4.366231 4.423737 11.341228 4.654987 27 C 4.401366 4.470752 5.181132 11.509710 4.777738 28 C 5.487562 5.048502 6.530434 12.823737 5.627072 29 C 6.179153 5.509482 7.204390 13.913097 6.302359 30 C 5.919160 5.420657 6.684939 13.783884 6.209288 31 C 4.911712 4.869175 5.359638 12.563990 5.435414 32 H 2.099964 2.150013 6.343743 9.637449 1.081812 33 H 3.230455 2.148390 6.153130 12.272732 3.145201 34 H 3.239205 5.016516 1.915227 8.159879 4.374943 35 H 5.082500 6.127468 3.320759 10.942017 6.139298 36 H 6.885774 8.919593 3.349169 7.712393 8.186271 37 H 6.903038 9.112942 4.071766 5.633645 8.106121 38 H 8.089221 10.321487 5.833798 3.489794 9.127115 39 H 6.612104 8.660273 4.888194 3.492683 7.465560 40 H 5.106321 7.190744 2.519939 5.646308 6.192257 41 H 4.190404 4.534429 4.924464 10.702245 4.578457 42 H 7.126991 6.235598 8.277836 14.915008 7.128081 43 H 6.715603 6.093720 7.445779 14.696238 6.979256 44 H 3.257742 3.958138 4.082526 10.968938 4.115929 45 H 2.515382 4.185040 2.759196 9.212354 3.745356 46 H 5.631208 6.950425 2.986333 9.629684 6.655981 47 H 6.631673 7.912925 3.468295 10.537646 7.735493 48 H 6.078905 6.931773 4.176432 11.319065 6.977635 11 12 13 14 15 11 C 0.000000 12 C 2.521871 0.000000 13 C 3.376540 1.552397 0.000000 14 C 4.787702 2.542295 1.564006 0.000000 15 C 5.880984 3.914509 2.559521 1.532902 0.000000 16 C 5.443591 2.965456 2.519293 1.503169 2.479273 17 C 7.205460 4.782396 4.812478 3.912269 4.669824 18 C 6.664827 4.379521 4.265427 3.667799 4.343456 19 C 10.365989 8.961029 8.922406 8.914773 9.256526 20 C 7.379213 5.359545 5.278035 4.930211 5.474256 21 C 8.372948 6.405191 6.524656 6.142686 6.763633 22 C 9.251403 7.484133 7.590641 7.340286 7.878859 23 C 9.248104 7.672087 7.623009 7.538119 7.927631 24 C 8.357980 6.825597 6.590676 6.593846 6.867441 25 C 7.380997 5.626825 5.335142 5.232167 5.557865 26 C 3.298512 2.514215 1.523578 2.534635 2.995326 27 C 3.715541 3.581480 2.532380 3.619859 3.661986 28 C 4.379192 4.721706 3.806811 4.767106 4.655394 29 C 4.687713 5.080768 4.350507 5.121816 5.094900 30 C 4.358260 4.392346 3.848281 4.420287 4.636207 31 C 3.667636 3.108357 2.562043 3.123455 3.614981 32 H 3.129842 4.455190 5.212030 6.625422 7.624774 33 H 1.081178 2.857385 3.579655 4.861535 5.901359 34 H 4.378963 2.657121 1.921961 2.475972 3.068859 35 H 4.904643 2.737497 2.167647 1.093602 2.154212 36 H 8.124713 5.740392 5.871776 4.948579 5.669385 37 H 8.619709 6.560830 6.817928 6.309393 7.041054 38 H 10.091700 8.347266 8.553594 8.271850 8.857518 39 H 8.604013 7.281108 6.931215 7.069758 7.210103 40 H 6.826516 5.136080 4.615962 4.607001 4.786426 41 H 4.003453 3.821817 2.723782 3.860114 3.813779 42 H 5.520010 6.128684 5.434352 6.172797 6.059307 43 H 5.007388 5.073219 4.697539 5.095315 5.349518 44 H 2.723467 1.091316 2.188169 2.813053 4.223481 45 H 3.300827 1.091453 2.176489 2.731044 4.174187 46 H 6.060769 4.218439 2.781334 2.167862 1.092443 47 H 6.834325 4.708121 3.511275 2.170684 1.092973 48 H 5.862042 4.237242 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735481 6.607680 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719644 3.026246 2.501490 3.716135 1.402242 22 C 5.975444 4.403589 3.772378 2.451178 2.423296 23 C 6.322856 5.203691 4.267625 1.428958 2.798838 24 C 5.540657 4.941973 3.762319 2.451604 2.423591 25 C 4.157490 3.762155 2.485095 3.717191 1.401621 26 C 3.860761 6.240899 5.750921 10.286363 6.758526 27 C 4.869057 7.231766 6.548129 10.520069 7.364668 28 C 6.123421 8.524277 7.900751 11.855018 8.744370 29 C 6.573608 8.983662 8.547366 12.904731 9.541986 30 C 5.868580 8.213062 7.959340 12.724441 9.089802 31 C 4.527046 6.851258 6.606909 11.483764 7.761480 32 H 6.758531 7.930714 7.043818 8.882584 7.136756 33 H 5.722539 7.619965 7.213241 11.281427 8.075559 34 H 2.430956 4.179086 3.163856 7.097581 3.775254 35 H 2.118737 4.261010 4.330079 9.797715 5.699552 36 H 3.489918 1.080586 2.214890 6.603707 2.938923 37 H 4.826186 2.738208 2.728271 4.581821 2.162382 38 H 6.863468 5.067060 4.646696 2.673227 3.406842 39 H 6.182876 5.881434 4.632026 2.674418 3.407154 40 H 3.778453 4.032855 2.685236 4.591847 2.151397 41 H 4.886262 7.128789 6.269240 9.755598 6.899045 42 H 7.638088 10.050613 9.624049 13.922548 10.612539 43 H 6.513909 8.773876 8.661448 13.618662 9.866636 44 H 3.379841 5.136000 5.003898 9.876003 6.124079 45 H 2.551911 3.918837 3.530729 8.121780 4.475401 46 H 2.763979 4.793456 4.183917 8.566039 5.079269 47 H 2.689683 4.480805 4.392784 9.428153 5.578143 48 H 3.434282 5.703984 5.399763 10.234439 6.521948 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426822 1.400862 0.000000 25 C 2.414528 2.788912 2.410298 1.385654 0.000000 26 C 8.032245 9.073194 9.026367 7.917272 6.706584 27 C 8.697552 9.605098 9.358694 8.136145 7.051331 28 C 10.080345 10.988209 10.717688 9.473457 8.413023 29 C 10.841521 11.849039 11.704907 10.515440 9.373689 30 C 10.323876 11.431267 11.449934 10.355111 9.124464 31 C 8.970078 10.101222 10.181089 9.138487 7.876137 32 H 7.917231 8.365084 8.089108 7.319518 6.812174 33 H 9.096721 10.059797 10.113532 9.206225 8.149358 34 H 5.106740 6.000208 5.844637 4.726417 3.533589 35 H 6.800752 8.070076 8.397957 7.541053 6.166346 36 H 2.928520 4.248984 5.272020 5.286246 4.290059 37 H 1.085087 2.132821 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158353 3.409019 3.873519 39 H 3.873716 3.409324 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394010 2.142933 1.084233 41 H 8.249600 9.042498 8.664808 7.390222 6.406718 42 H 11.918934 12.915461 12.742525 11.532540 10.412699 43 H 11.054210 12.213809 12.315566 11.266713 10.003450 44 H 7.090855 8.248149 8.557971 7.779326 6.543235 45 H 5.418957 6.518609 6.814161 6.092893 4.902406 46 H 6.434521 7.421078 7.300055 6.144437 4.914847 47 H 6.773552 7.929202 8.084592 7.121575 5.810537 48 H 7.826557 8.928640 8.928150 7.816272 6.534869 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395957 2.380279 2.723385 2.395500 1.384939 32 H 5.626310 5.611801 6.434424 7.199642 7.211713 33 H 3.139099 3.651135 4.059755 4.058450 3.593010 34 H 3.193686 3.609097 4.993778 5.875527 5.632161 35 H 2.761126 4.038796 4.995883 5.052049 4.099010 36 H 7.294959 8.307921 9.595262 10.023949 9.208583 37 H 8.336526 9.142941 10.512581 11.159996 10.517932 38 H 10.052524 10.629921 12.015179 12.846572 12.382704 39 H 8.139604 8.173575 9.456790 10.591373 10.572987 40 H 5.885295 6.113572 7.452936 8.462791 8.305589 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411440 3.870182 3.380227 2.164331 1.084430 44 H 2.738362 3.986807 4.924685 4.980568 4.046574 45 H 3.459716 4.486824 5.711446 6.134234 5.429872 46 H 3.321292 3.651946 4.734080 5.439959 5.222888 47 H 4.004647 4.723697 5.636632 5.958199 5.404405 48 H 2.663040 3.187350 3.924802 4.234175 3.847352 31 32 33 34 35 31 C 0.000000 32 H 6.474737 0.000000 33 H 3.096642 4.161173 0.000000 34 H 4.431781 5.006261 4.955058 0.000000 35 H 2.827929 7.117711 4.774110 3.479570 0.000000 36 H 7.848878 8.734547 8.544519 5.221370 5.204331 37 H 9.140934 8.379636 9.278438 5.636655 6.814504 38 H 11.036708 9.124254 10.903831 7.024768 8.939322 39 H 9.433596 7.367274 9.477104 5.013447 8.079080 40 H 7.116495 6.442493 7.555972 2.745167 5.623866 41 H 3.368759 5.269160 4.209914 3.169421 4.519594 42 H 3.389588 7.981363 4.825464 6.929591 6.059130 43 H 2.135596 8.002028 4.102811 6.553201 4.570973 44 H 2.802976 5.152989 2.684236 3.639716 2.561259 45 H 4.102921 4.594125 3.789910 2.552692 3.023437 46 H 4.246933 7.399133 6.235510 2.645292 3.062039 47 H 4.425974 8.583117 6.822669 3.878724 2.513591 48 H 3.064513 7.871962 5.722038 3.742022 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306241 0.000000 38 H 4.708677 2.457353 0.000000 39 H 6.300846 4.958543 4.304358 0.000000 40 H 4.762379 4.299319 4.957738 2.473261 0.000000 41 H 8.205808 8.805903 10.089068 7.325670 5.423852 42 H 11.086977 12.243177 13.918263 11.567071 9.481689 43 H 9.720080 11.164948 13.133950 11.536922 9.226434 44 H 6.026934 7.105300 9.057718 8.292728 6.097799 45 H 4.824245 5.524311 7.339413 6.662772 4.587164 46 H 5.804909 6.869982 8.446138 6.371973 4.036492 47 H 5.371500 6.958571 8.857945 7.541254 5.154880 48 H 6.700665 8.106390 9.918053 8.081848 5.697027 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953018 2.522813 0.000000 44 H 4.472757 5.980394 4.525142 0.000000 45 H 4.562841 7.193157 6.080593 1.772827 0.000000 46 H 3.490852 6.395499 6.058334 4.762405 4.401566 47 H 4.892012 6.872574 5.984580 4.908074 4.821360 48 H 3.550090 5.131427 4.545189 4.413757 4.734835 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305668 0.0724291 0.0656209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9869991994 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1478. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 2745 2728. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1478. Iteration 1 A^-1*A deviation from orthogonality is 2.85D-15 for 1614 1398. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 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 -0.000000032 0.000000080 -0.000000198 2 9 0.000000230 0.000000694 0.000000421 3 9 0.000000124 0.000000839 0.000000169 4 8 0.000000011 0.000000148 0.000000064 5 7 0.000000401 -0.000000074 0.000000550 6 7 0.000000077 -0.000000176 0.000000375 7 7 0.000000505 -0.000000058 0.000000858 8 7 -0.000000077 -0.000000126 -0.000000196 9 7 -0.000000430 -0.000001502 -0.000000778 10 6 0.000000300 -0.000000192 0.000000632 11 6 0.000000251 0.000000112 0.000000671 12 6 0.000000035 0.000000165 0.000000395 13 6 -0.000000024 0.000000147 0.000000038 14 6 -0.000000012 0.000000433 -0.000000075 15 6 -0.000000089 0.000000515 -0.000000291 16 6 -0.000000042 0.000000077 -0.000000037 17 6 -0.000000191 -0.000000321 -0.000000144 18 6 -0.000000099 -0.000000225 -0.000000542 19 6 -0.000000388 -0.000001296 -0.000000693 20 6 -0.000000183 -0.000000617 -0.000000353 21 6 -0.000000230 -0.000000838 -0.000000286 22 6 -0.000000358 -0.000001041 -0.000000495 23 6 -0.000000247 -0.000001089 -0.000000647 24 6 -0.000000221 -0.000000850 -0.000000497 25 6 -0.000000240 -0.000000565 -0.000000529 26 6 0.000000071 0.000000555 0.000000226 27 6 0.000000054 0.000000608 0.000000163 28 6 0.000000185 0.000000788 0.000000262 29 6 0.000000188 0.000001013 0.000000366 30 6 0.000000222 0.000000982 0.000000412 31 6 0.000000254 0.000000676 0.000000418 32 1 0.000000274 -0.000000438 0.000000640 33 1 0.000000344 0.000000313 0.000000721 34 1 -0.000000034 -0.000000022 -0.000000133 35 1 0.000000036 0.000000440 0.000000073 36 1 -0.000000184 -0.000000368 -0.000000305 37 1 -0.000000188 -0.000000841 -0.000000344 38 1 -0.000000298 -0.000001245 -0.000000516 39 1 -0.000000335 -0.000000817 -0.000000659 40 1 -0.000000223 -0.000000398 -0.000000459 41 1 0.000000049 0.000000416 0.000000023 42 1 0.000000241 0.000001193 0.000000417 43 1 0.000000298 0.000001112 0.000000529 44 1 0.000000206 0.000000234 0.000000485 45 1 0.000000171 -0.000000120 0.000000251 46 1 -0.000000172 0.000000394 -0.000000383 47 1 -0.000000156 0.000000571 -0.000000388 48 1 -0.000000075 0.000000716 -0.000000207 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001502 RMS 0.000000480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000139 RMS 0.000000035 Search for a local minimum. Step number 119 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 20 21 119 DE= 3.37D-11 DEPred=-2.52D-11 R=-1.34D+00 Trust test=-1.34D+00 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 0 Eigenvalues --- 0.00209 0.00316 0.00346 0.00428 0.00691 Eigenvalues --- 0.00850 0.00954 0.01328 0.01482 0.01656 Eigenvalues --- 0.01805 0.01914 0.02037 0.02072 0.02078 Eigenvalues --- 0.02139 0.02149 0.02168 0.02184 0.02194 Eigenvalues --- 0.02203 0.02211 0.02219 0.02236 0.02242 Eigenvalues --- 0.02261 0.02269 0.02287 0.02294 0.02402 Eigenvalues --- 0.02448 0.02500 0.03197 0.04545 0.04783 Eigenvalues --- 0.04882 0.05065 0.05440 0.05541 0.05597 Eigenvalues --- 0.05826 0.05930 0.06496 0.06701 0.07443 Eigenvalues --- 0.07472 0.08510 0.08654 0.09836 0.12715 Eigenvalues --- 0.14890 0.15364 0.15793 0.15903 0.15961 Eigenvalues --- 0.15993 0.16001 0.16002 0.16010 0.16019 Eigenvalues --- 0.16027 0.16097 0.16137 0.16941 0.18054 Eigenvalues --- 0.19080 0.19488 0.20780 0.21615 0.22097 Eigenvalues --- 0.22175 0.22859 0.23073 0.23503 0.23795 Eigenvalues --- 0.24234 0.24556 0.24802 0.24900 0.25011 Eigenvalues --- 0.25115 0.25378 0.25756 0.26230 0.26715 Eigenvalues --- 0.27494 0.28591 0.29549 0.29967 0.30758 Eigenvalues --- 0.32707 0.33563 0.34462 0.34498 0.34552 Eigenvalues --- 0.34683 0.34726 0.34787 0.35067 0.35349 Eigenvalues --- 0.35419 0.35445 0.35481 0.35496 0.35556 Eigenvalues --- 0.35680 0.35912 0.35995 0.36441 0.36937 Eigenvalues --- 0.39744 0.40955 0.41533 0.42241 0.42531 Eigenvalues --- 0.42974 0.44003 0.45486 0.45684 0.46795 Eigenvalues --- 0.46915 0.46962 0.47387 0.47725 0.47805 Eigenvalues --- 0.48076 0.48754 0.49270 0.51493 0.51815 Eigenvalues --- 0.52969 0.54203 0.54349 0.56778 0.59579 Eigenvalues --- 0.62418 0.67945 1.26611 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-2.22330163D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08851368D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001793 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 -0.00000 0.00000 -0.00000 -0.00000 3.27903 R2 3.23777 0.00000 0.00000 0.00000 0.00000 3.23777 R3 2.55707 -0.00000 0.00000 -0.00000 -0.00000 2.55707 R4 2.53667 0.00000 0.00000 -0.00000 -0.00000 2.53667 R5 2.64916 0.00000 0.00000 0.00000 0.00000 2.64916 R6 1.84578 -0.00000 0.00000 -0.00000 -0.00000 1.84578 R7 2.54818 -0.00000 0.00000 -0.00000 -0.00000 2.54818 R8 2.54156 0.00000 0.00000 -0.00000 -0.00000 2.54156 R9 2.72919 0.00000 0.00000 0.00000 0.00000 2.72919 R10 2.49586 0.00000 0.00000 0.00000 0.00000 2.49586 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49618 0.00000 0.00000 0.00000 0.00000 2.49618 R13 2.46433 -0.00000 0.00000 0.00000 0.00000 2.46433 R14 2.60306 -0.00000 0.00000 -0.00000 -0.00000 2.60306 R15 2.19649 -0.00000 0.00000 0.00000 0.00000 2.19649 R16 2.04433 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2.64868 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05052 -0.00000 0.00000 -0.00000 -0.00000 2.05052 R37 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R38 2.04967 0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64725 -0.00000 0.00000 -0.00000 -0.00000 2.64725 R40 2.61851 0.00000 0.00000 0.00000 0.00000 2.61851 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 2.63625 -0.00000 0.00000 0.00000 0.00000 2.63625 R44 2.63798 -0.00000 0.00000 -0.00000 -0.00000 2.63798 R45 2.61936 -0.00000 0.00000 -0.00000 -0.00000 2.61936 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61876 0.00000 0.00000 0.00000 0.00000 2.61876 R48 2.62818 0.00000 0.00000 -0.00000 -0.00000 2.62818 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61715 0.00000 0.00000 0.00000 0.00000 2.61715 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56465 -0.00000 0.00000 -0.00000 -0.00000 1.56465 A2 1.85758 0.00000 0.00000 0.00000 0.00000 1.85758 A3 1.91396 -0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.11036 -0.00000 0.00000 -0.00000 -0.00000 2.11036 A5 2.25826 0.00000 0.00000 0.00000 0.00000 2.25826 A6 1.78747 0.00000 0.00000 0.00000 0.00000 1.78747 A7 1.78454 -0.00000 0.00000 0.00000 0.00000 1.78454 A8 1.96018 -0.00000 0.00000 -0.00000 -0.00000 1.96018 A9 2.01053 -0.00000 0.00000 -0.00000 -0.00000 2.01053 A10 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A11 2.15121 0.00000 0.00000 0.00000 0.00000 2.15121 A12 1.92827 -0.00000 0.00000 -0.00000 -0.00000 1.92827 A13 2.14580 0.00000 0.00000 -0.00000 -0.00000 2.14580 A14 2.20906 0.00000 0.00000 0.00000 0.00000 2.20906 A15 1.96613 -0.00000 0.00000 -0.00000 -0.00000 1.96613 A16 1.90001 0.00000 0.00000 0.00000 0.00000 1.90001 A17 1.85811 0.00000 0.00000 -0.00000 -0.00000 1.85811 A18 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A19 1.91261 0.00000 0.00000 -0.00000 -0.00000 1.91261 A20 1.89580 0.00000 0.00000 0.00000 0.00000 1.89580 A21 1.91772 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0.01441 0.00000 0.00000 0.00000 0.00000 0.01441 D103 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D104 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D105 -0.01260 0.00000 0.00000 -0.00000 -0.00000 -0.01260 D106 3.12606 0.00000 0.00000 0.00000 0.00000 3.12607 D107 -3.13848 0.00000 0.00000 -0.00000 -0.00000 -3.13848 D108 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D109 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D110 -0.00037 0.00000 0.00000 -0.00000 -0.00000 -0.00037 D111 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D112 -3.14090 -0.00000 0.00000 -0.00000 -0.00000 -3.14090 D113 -3.14117 -0.00000 0.00000 -0.00000 -0.00000 -3.14117 D114 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D115 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D116 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D117 0.00007 -0.00000 0.00000 -0.00000 -0.00000 0.00007 D118 -3.14079 -0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D120 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D121 3.13842 -0.00000 0.00000 0.00000 0.00000 3.13842 D122 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D123 -0.00389 -0.00000 0.00000 0.00000 0.00000 -0.00389 D124 3.14058 -0.00000 0.00000 -0.00000 -0.00000 3.14058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000105 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-7.999161D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963930 7.975234 6.692538 2 9 0 -2.001261 10.812197 2.800647 3 9 0 2.380786 9.369807 -0.041612 4 8 0 1.081694 8.427956 4.472777 5 7 0 1.113064 11.199951 5.092889 6 7 0 2.115475 10.928004 5.952831 7 7 0 2.702499 12.609288 4.559575 8 7 0 -0.488441 7.381191 6.490049 9 7 0 3.763521 4.213867 11.973992 10 6 0 3.041955 11.797871 5.593180 11 6 0 1.480435 12.199211 4.271078 12 6 0 -0.110828 10.433501 5.113687 13 6 0 -0.055747 9.193711 4.181044 14 6 0 -1.351872 8.340595 4.376923 15 6 0 -1.362353 7.116078 3.454841 16 6 0 -1.474214 7.892842 5.806631 17 6 0 -2.183561 7.277736 8.049043 18 6 0 -0.863940 7.032998 7.768804 19 6 0 2.979740 4.694533 11.262893 20 6 0 0.123598 6.439556 8.679949 21 6 0 -0.114777 6.363643 10.059694 22 6 0 0.815689 5.790155 10.909669 23 6 0 2.015253 5.284744 10.389203 24 6 0 2.268881 5.362442 9.013684 25 6 0 1.328768 5.935273 8.172203 26 6 0 0.065413 9.648017 2.731832 27 6 0 1.181925 9.294127 1.974002 28 6 0 1.294463 9.726219 0.661786 29 6 0 0.328216 10.510800 0.052514 30 6 0 -0.790364 10.871021 0.796338 31 6 0 -0.900857 10.438657 2.107409 32 1 0 3.995476 11.851799 6.101320 33 1 0 0.834202 12.593224 3.499014 34 1 0 0.907116 7.988422 5.327388 35 1 0 -2.211778 8.973385 4.140056 36 1 0 -2.733604 7.070140 8.955698 37 1 0 -1.028484 6.771440 10.479520 38 1 0 0.624273 5.738260 11.976020 39 1 0 3.197565 4.971638 8.611802 40 1 0 1.519913 5.989509 7.106331 41 1 0 1.956950 8.682328 2.418509 42 1 0 0.450732 10.829924 -0.976326 43 1 0 -1.578965 11.482783 0.372261 44 1 0 -0.940220 11.085500 4.834443 45 1 0 -0.254944 10.108842 6.145722 46 1 0 -0.479325 6.499205 3.636942 47 1 0 -2.254904 6.511472 3.634828 48 1 0 -1.362594 7.423915 2.406346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911406 0.000000 3 F 8.709742 5.418604 0.000000 4 O 4.636741 4.240900 4.791078 0.000000 5 N 5.438709 3.886353 5.596396 2.840682 0.000000 6 N 5.921686 5.186250 6.199332 3.083748 1.348438 7 N 7.624461 5.333734 5.636369 4.485318 2.190196 8 N 2.553808 5.260429 7.406055 2.762323 4.370332 9 N 9.343460 12.685462 13.148020 9.012157 10.157750 10 C 7.203596 5.848403 6.171185 4.056384 2.080486 11 C 6.592255 4.025938 5.235978 3.797636 1.344936 12 C 4.083630 3.011196 5.823804 2.419728 1.444226 13 C 4.031106 2.882710 4.878374 1.401878 2.494510 14 C 2.845047 3.002527 5.874986 2.437019 3.842451 15 C 3.712934 3.807555 5.596032 2.954756 5.048654 16 C 1.735187 4.223311 7.158519 2.932265 4.259155 17 C 1.713355 6.330190 9.522013 4.977407 5.915264 18 C 2.540889 6.344953 8.774482 4.073720 5.332219 19 C 8.184031 11.569174 12.247807 7.977888 9.158269 20 C 3.980068 7.628972 9.473484 4.750998 6.042136 21 C 4.696024 8.720219 10.830570 6.075078 7.040357 22 C 6.069949 9.945469 11.627295 6.961489 7.949167 23 C 6.759906 10.211332 11.208178 6.764274 7.990904 24 C 6.292592 9.302461 9.903024 5.605946 7.126363 25 C 4.977761 7.982926 8.964906 4.467692 6.102912 26 C 5.259497 2.373014 3.623582 2.356324 3.013413 27 C 6.418112 3.622230 2.346423 2.646539 3.655729 28 C 7.587479 4.076257 1.342347 4.031676 4.673271 29 C 7.833086 3.615181 2.350270 4.944157 5.147455 30 C 6.919187 2.342432 3.607214 4.794723 4.710794 31 C 5.598940 1.353145 4.065700 3.683530 3.680833 32 H 7.988155 6.923588 6.819320 4.781734 3.122521 33 H 6.778660 3.420471 5.031737 4.284731 2.135278 34 H 4.104730 4.776692 5.736383 0.976743 3.226658 35 H 2.842042 2.284637 6.223756 3.354870 4.113400 36 H 2.448293 7.240440 10.601747 6.041254 6.839114 37 H 4.419989 8.731501 11.360848 6.578591 7.294774 38 H 6.767159 10.808596 12.676630 7.983881 8.800368 39 H 7.118229 9.742148 9.741283 5.792631 7.451160 40 H 4.921299 7.361787 7.953654 3.615753 5.600730 41 H 6.556094 4.511077 2.589297 2.247397 3.768671 42 H 8.866829 4.503122 2.594368 5.988346 6.116451 43 H 7.359818 2.554423 4.507282 5.764140 5.441630 44 H 4.149900 2.310158 6.143989 3.358791 2.072647 45 H 3.491403 3.838471 6.765822 2.722264 2.042161 46 H 4.205780 4.649471 5.472874 2.618297 5.172281 47 H 3.463367 4.388215 6.570838 3.938015 5.954073 48 H 4.608652 3.470421 4.877693 3.354516 5.254031 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432704 6.421980 0.000000 9 N 9.167883 11.250887 7.627893 0.000000 10 C 1.320751 1.357191 5.724957 9.937431 0.000000 11 C 2.201712 1.320922 5.658058 11.327536 2.085035 12 C 2.430045 3.599430 3.369504 10.037839 3.468639 13 C 3.295635 4.406515 2.967146 10.005783 4.286203 14 C 4.604418 5.890078 2.476141 10.045526 5.721691 15 C 5.732890 6.922342 3.169621 10.357285 6.774187 16 C 4.703131 6.422222 1.304069 8.888479 5.974160 17 C 6.016666 8.029658 2.305341 7.756307 7.332728 18 C 5.229316 7.356198 1.377481 6.858899 6.534017 19 C 8.234068 10.375677 6.482781 1.162331 9.088835 20 C 5.617020 7.854541 2.461083 5.390125 6.837872 21 C 6.532514 8.786150 3.730602 4.829831 7.710093 22 C 7.256527 9.507067 4.874956 3.508159 8.325501 23 C 7.178984 9.386469 5.085958 2.591288 8.153329 24 C 6.353568 8.517270 4.248165 3.509501 7.328863 25 C 5.520135 7.712373 2.867502 4.831652 6.629965 26 C 4.026904 4.366233 4.423737 11.341230 4.654996 27 C 4.401380 4.470752 5.181131 11.509712 4.777750 28 C 5.487577 5.048505 6.530433 12.823739 5.627088 29 C 6.179166 5.509489 7.204390 13.913099 6.302374 30 C 5.919170 5.420665 6.684939 13.783886 6.209301 31 C 4.911719 4.869181 5.359638 12.563992 5.435423 32 H 2.099964 2.150013 6.343734 9.637432 1.081812 33 H 3.230455 2.148390 6.153126 12.272725 3.145201 34 H 3.239206 5.016507 1.915226 8.159881 4.374938 35 H 5.082500 6.127471 3.320759 10.942018 6.139299 36 H 6.885774 8.919600 3.349169 7.712395 8.186272 37 H 6.903073 9.112983 4.071772 5.633644 8.106158 38 H 8.089248 10.321517 5.833801 3.489793 9.127142 39 H 6.612060 8.660216 4.888192 3.492684 7.465504 40 H 5.106269 7.190685 2.519934 5.646309 6.192197 41 H 4.190421 4.534426 4.924463 10.702247 4.578470 42 H 7.127006 6.235606 8.277836 14.915010 7.128097 43 H 6.715611 6.093730 7.445780 14.696240 6.979268 44 H 3.257740 3.958141 4.082529 10.968942 4.115929 45 H 2.515377 4.185040 2.759196 9.212357 3.745352 46 H 5.631215 6.950422 2.986335 9.629689 6.655985 47 H 6.631675 7.912924 3.468298 10.537651 7.735495 48 H 6.078911 6.931772 4.176434 11.319069 6.977640 11 12 13 14 15 11 C 0.000000 12 C 2.521872 0.000000 13 C 3.376535 1.552397 0.000000 14 C 4.787700 2.542295 1.564005 0.000000 15 C 5.880980 3.914509 2.559521 1.532902 0.000000 16 C 5.443590 2.965457 2.519293 1.503169 2.479273 17 C 7.205469 4.782404 4.812481 3.912269 4.669819 18 C 6.664828 4.379526 4.265429 3.667799 4.343455 19 C 10.365981 8.961032 8.922408 8.914775 9.256529 20 C 7.379212 5.359550 5.278038 4.930213 5.474257 21 C 8.372970 6.405212 6.524668 6.142689 6.763630 22 C 9.251420 7.484150 7.590652 7.340289 7.878858 23 C 9.248098 7.672091 7.623011 7.538121 7.927634 24 C 8.357952 6.825586 6.590670 6.593846 6.867448 25 C 7.380969 5.626812 5.335134 5.232166 5.557872 26 C 3.298508 2.514215 1.523577 2.534634 2.995325 27 C 3.715532 3.581480 2.532380 3.619858 3.661984 28 C 4.379185 4.721707 3.806811 4.767104 4.655391 29 C 4.687710 5.080768 4.350507 5.121815 5.094898 30 C 4.358261 4.392345 3.848281 4.420286 4.636206 31 C 3.667637 3.108356 2.562043 3.123455 3.614981 32 H 3.129842 4.455190 5.212034 6.625423 7.624778 33 H 1.081178 2.857386 3.579646 4.861532 5.901350 34 H 4.378953 2.657120 1.921960 2.475972 3.068861 35 H 4.904646 2.737496 2.167646 1.093602 2.154212 36 H 8.124724 5.740400 5.871779 4.948578 5.669380 37 H 8.619751 6.560865 6.817948 6.309400 7.041048 38 H 10.091730 8.347291 8.553609 8.271854 8.857514 39 H 8.603966 7.281086 6.931202 7.069756 7.210113 40 H 6.826464 5.136050 4.615942 4.606998 4.786439 41 H 4.003442 3.821819 2.723783 3.860113 3.813777 42 H 5.520008 6.128683 5.434352 6.172796 6.059305 43 H 5.007392 5.073218 4.697539 5.095315 5.349517 44 H 2.723472 1.091316 2.188170 2.813055 4.223483 45 H 3.300828 1.091452 2.176489 2.731043 4.174186 46 H 6.060763 4.218441 2.781335 2.167862 1.092443 47 H 6.834321 4.708121 3.511275 2.170683 1.092973 48 H 5.862038 4.237242 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735482 6.607681 5.696574 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719646 3.026244 2.501491 3.716134 1.402242 22 C 5.975445 4.403587 3.772379 2.451178 2.423296 23 C 6.322857 5.203691 4.267626 1.428957 2.798839 24 C 5.540657 4.941976 3.762320 2.451604 2.423591 25 C 4.157489 3.762158 2.485095 3.717191 1.401621 26 C 3.860761 6.240901 5.750922 10.286365 6.758528 27 C 4.869056 7.231766 6.548129 10.520071 7.364669 28 C 6.123420 8.524277 7.900751 11.855020 8.744371 29 C 6.573607 8.983663 8.547367 12.904733 9.541988 30 C 5.868580 8.213064 7.959342 12.724443 9.089804 31 C 4.527047 6.851260 6.606911 11.483766 7.761482 32 H 6.758527 7.930711 7.043811 8.882568 7.136746 33 H 5.722540 7.619978 7.213245 11.281421 8.075560 34 H 2.430955 4.179087 3.163857 7.097584 3.775256 35 H 2.118737 4.261009 4.330079 9.797716 5.699552 36 H 3.489918 1.080586 2.214891 6.603708 2.938924 37 H 4.826190 2.738203 2.728272 4.581821 2.162382 38 H 6.863471 5.067057 4.646696 2.673227 3.406842 39 H 6.182874 5.881437 4.632027 2.674419 3.407154 40 H 3.778451 4.032860 2.685237 4.591847 2.151397 41 H 4.886261 7.128789 6.269240 9.755600 6.899046 42 H 7.638087 10.050613 9.624049 13.922550 10.612540 43 H 6.513910 8.773878 8.661449 13.618664 9.866638 44 H 3.379846 5.136011 5.003905 9.876007 6.124085 45 H 2.551912 3.918846 3.530735 8.121783 4.475406 46 H 2.763979 4.793450 4.183915 8.566043 5.079270 47 H 2.689683 4.480798 4.392782 9.428157 5.578144 48 H 3.434282 5.703980 5.399762 10.234443 6.521950 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426822 1.400862 0.000000 25 C 2.414528 2.788911 2.410298 1.385655 0.000000 26 C 8.032256 9.073204 9.026369 7.917265 6.706576 27 C 8.697562 9.605107 9.358695 8.136138 7.051323 28 C 10.080355 10.988218 10.717690 9.473450 8.413015 29 C 10.841531 11.849048 11.704909 10.515433 9.373681 30 C 10.323887 11.431276 11.449936 10.355105 9.124457 31 C 8.970089 10.101232 10.181091 9.138481 7.876130 32 H 7.917245 8.365094 8.089093 7.319477 6.812135 33 H 9.096744 10.059816 10.113528 9.206199 8.149332 34 H 5.106750 6.000217 5.844640 4.726410 3.533580 35 H 6.800756 8.070079 8.397958 7.541052 6.166344 36 H 2.928515 4.248982 5.272022 5.286252 4.290064 37 H 1.085087 2.132821 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158354 3.409018 3.873519 39 H 3.873716 3.409325 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394009 2.142933 1.084233 41 H 8.249610 9.042507 8.664810 7.390215 6.406709 42 H 11.918943 12.915470 12.742527 11.532534 10.412692 43 H 11.054221 12.213818 12.315568 11.266707 10.003444 44 H 7.090877 8.248168 8.557975 7.779317 6.543224 45 H 5.418980 6.518628 6.814165 6.092882 4.902392 46 H 6.434517 7.421076 7.300058 6.144446 4.914856 47 H 6.773544 7.929196 8.084596 7.121587 5.810549 48 H 7.826555 8.928639 8.928153 7.816278 6.534875 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395956 2.380279 2.723385 2.395500 1.384939 32 H 5.626322 5.611819 6.434446 7.199662 7.211728 33 H 3.139084 3.651112 4.059732 4.058433 3.593001 34 H 3.193685 3.609096 4.993778 5.875526 5.632160 35 H 2.761127 4.038797 4.995883 5.052050 4.099011 36 H 7.294960 8.307921 9.595262 10.023949 9.208585 37 H 8.336544 9.142958 10.512598 11.160013 10.517950 38 H 10.052538 10.629935 12.015193 12.846586 12.382719 39 H 8.139591 8.173561 9.456775 10.591359 10.572974 40 H 5.885277 6.113553 7.452919 8.462774 8.305574 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411440 3.870182 3.380227 2.164331 1.084429 44 H 2.738362 3.986807 4.924684 4.980567 4.046573 45 H 3.459715 4.486824 5.711446 6.134234 5.429871 46 H 3.321292 3.651945 4.734079 5.439958 5.222887 47 H 4.004646 4.723696 5.636629 5.958196 5.404403 48 H 2.663038 3.187348 3.924799 4.234172 3.847351 31 32 33 34 35 31 C 0.000000 32 H 6.474748 0.000000 33 H 3.096635 4.161173 0.000000 34 H 4.431781 5.006258 4.955045 0.000000 35 H 2.827930 7.117712 4.774113 3.479570 0.000000 36 H 7.848881 8.734544 8.544536 5.221372 5.204330 37 H 9.140952 8.379669 9.278482 5.636671 6.814510 38 H 11.036722 9.124279 10.903863 7.024780 8.939326 39 H 9.433583 7.367212 9.477060 5.013434 8.079077 40 H 7.116479 6.442430 7.555924 2.745143 5.623862 41 H 3.368759 5.269178 4.209889 3.169421 4.519594 42 H 3.389588 7.981385 4.825448 6.929591 6.059130 43 H 2.135596 8.002042 4.102808 6.553201 4.570975 44 H 2.802974 5.152988 2.684245 3.639717 2.561262 45 H 4.102919 4.594120 3.789915 2.552692 3.023434 46 H 4.246933 7.399139 6.235498 2.645296 3.062039 47 H 4.425973 8.583119 6.822663 3.878726 2.513589 48 H 3.064512 7.871969 5.722026 3.742023 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306229 0.000000 38 H 4.708672 2.457352 0.000000 39 H 6.300853 4.958543 4.304358 0.000000 40 H 4.762387 4.299319 4.957738 2.473261 0.000000 41 H 8.205808 8.805919 10.089082 7.325655 5.423832 42 H 11.086978 12.243194 13.918277 11.567058 9.481673 43 H 9.720082 11.164966 13.133965 11.536910 9.226419 44 H 6.026946 7.105336 9.057744 8.292708 6.097774 45 H 4.824254 5.524348 7.339440 6.662750 4.587133 46 H 5.804903 6.869975 8.446134 6.371986 4.036509 47 H 5.371492 6.958556 8.857935 7.541272 5.154904 48 H 6.700660 8.106386 9.918051 8.081856 5.697037 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953017 2.522812 0.000000 44 H 4.472758 5.980393 4.525140 0.000000 45 H 4.562843 7.193157 6.080592 1.772827 0.000000 46 H 3.490851 6.395497 6.058334 4.762408 4.401567 47 H 4.892010 6.872571 5.984578 4.908075 4.821359 48 H 3.550088 5.131425 4.545187 4.413757 4.734834 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305668 0.0724291 0.0656208 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9869451059 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= -0.000017 -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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 378. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 2856 2396. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 378. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 1220 607. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 A.U. after 4 cycles NFock= 4 Conv=0.28D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000000033 -0.000000071 2 9 0.000000216 0.000000692 0.000000392 3 9 0.000000097 0.000000864 0.000000177 4 8 0.000000008 0.000000129 -0.000000155 5 7 0.000000166 0.000000052 0.000000462 6 7 0.000000236 -0.000000273 0.000000581 7 7 0.000000210 -0.000000008 0.000000697 8 7 -0.000000121 -0.000000120 -0.000000220 9 7 -0.000000412 -0.000001516 -0.000000772 10 6 0.000000282 -0.000000344 0.000000599 11 6 0.000000347 0.000000145 0.000000720 12 6 0.000000283 0.000000084 0.000000305 13 6 0.000000153 0.000000371 0.000000173 14 6 0.000000029 0.000000236 -0.000000038 15 6 -0.000000133 0.000000524 -0.000000253 16 6 -0.000000157 0.000000098 -0.000000176 17 6 -0.000000057 -0.000000218 -0.000000348 18 6 -0.000000150 -0.000000416 -0.000000081 19 6 -0.000000391 -0.000001288 -0.000000715 20 6 -0.000000206 -0.000000546 -0.000000468 21 6 -0.000000208 -0.000000807 -0.000000495 22 6 -0.000000199 -0.000001070 -0.000000529 23 6 -0.000000349 -0.000001055 -0.000000543 24 6 -0.000000386 -0.000000801 -0.000000611 25 6 -0.000000257 -0.000000599 -0.000000419 26 6 0.000000160 0.000000513 0.000000180 27 6 0.000000123 0.000000547 0.000000151 28 6 0.000000113 0.000000820 0.000000193 29 6 0.000000252 0.000001008 0.000000369 30 6 0.000000236 0.000000954 0.000000462 31 6 0.000000114 0.000000771 0.000000272 32 1 0.000000300 -0.000000428 0.000000664 33 1 0.000000396 0.000000326 0.000000808 34 1 -0.000000072 -0.000000072 0.000000035 35 1 0.000000065 0.000000496 0.000000059 36 1 -0.000000146 -0.000000407 -0.000000276 37 1 -0.000000200 -0.000000799 -0.000000323 38 1 -0.000000285 -0.000001229 -0.000000520 39 1 -0.000000330 -0.000000844 -0.000000628 40 1 -0.000000229 -0.000000426 -0.000000462 41 1 0.000000017 0.000000441 0.000000060 42 1 0.000000253 0.000001185 0.000000439 43 1 0.000000288 0.000001111 0.000000536 44 1 0.000000240 0.000000218 0.000000468 45 1 0.000000111 -0.000000047 0.000000316 46 1 -0.000000145 0.000000428 -0.000000383 47 1 -0.000000156 0.000000553 -0.000000404 48 1 -0.000000065 0.000000716 -0.000000228 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001516 RMS 0.000000480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000146 RMS 0.000000033 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= -2.27D-11 DEPred=-8.00D-12 R= 2.84D+00 Trust test= 2.84D+00 RLast= 5.95D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 Eigenvalues --- 0.00208 0.00314 0.00342 0.00420 0.00693 Eigenvalues --- 0.00849 0.00956 0.01331 0.01483 0.01655 Eigenvalues --- 0.01805 0.01915 0.02037 0.02072 0.02078 Eigenvalues --- 0.02139 0.02150 0.02169 0.02184 0.02194 Eigenvalues --- 0.02203 0.02211 0.02219 0.02236 0.02242 Eigenvalues --- 0.02261 0.02269 0.02286 0.02295 0.02405 Eigenvalues --- 0.02449 0.02500 0.03199 0.04546 0.04780 Eigenvalues --- 0.04888 0.05064 0.05448 0.05546 0.05598 Eigenvalues --- 0.05845 0.05929 0.06537 0.06701 0.07449 Eigenvalues --- 0.07472 0.08510 0.08659 0.09840 0.12720 Eigenvalues --- 0.14921 0.15364 0.15819 0.15903 0.15961 Eigenvalues --- 0.15993 0.16001 0.16002 0.16010 0.16019 Eigenvalues --- 0.16028 0.16098 0.16137 0.16943 0.18126 Eigenvalues --- 0.19091 0.19489 0.20764 0.21668 0.22109 Eigenvalues --- 0.22191 0.22859 0.23070 0.23505 0.23795 Eigenvalues --- 0.24234 0.24562 0.24804 0.24900 0.25010 Eigenvalues --- 0.25114 0.25378 0.25755 0.26233 0.26706 Eigenvalues --- 0.27493 0.28591 0.29548 0.29970 0.30756 Eigenvalues --- 0.32719 0.33564 0.34462 0.34500 0.34552 Eigenvalues --- 0.34685 0.34731 0.34786 0.35066 0.35349 Eigenvalues --- 0.35419 0.35446 0.35482 0.35496 0.35556 Eigenvalues --- 0.35679 0.35915 0.35996 0.36440 0.37006 Eigenvalues --- 0.39749 0.40964 0.41539 0.42242 0.42531 Eigenvalues --- 0.42975 0.44035 0.45490 0.45689 0.46795 Eigenvalues --- 0.46915 0.46964 0.47452 0.47718 0.47839 Eigenvalues --- 0.48076 0.48761 0.49269 0.51544 0.51823 Eigenvalues --- 0.52971 0.54203 0.54352 0.56791 0.59576 Eigenvalues --- 0.62415 0.68012 1.26607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-1.74763488D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08477189D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001482 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 0.00000 0.00000 0.00000 0.00000 3.27903 R2 3.23777 -0.00000 0.00000 -0.00000 -0.00000 3.23777 R3 2.55707 -0.00000 0.00000 0.00000 0.00000 2.55707 R4 2.53667 -0.00000 0.00000 0.00000 0.00000 2.53667 R5 2.64916 0.00000 0.00000 -0.00000 -0.00000 2.64916 R6 1.84578 0.00000 0.00000 0.00000 0.00000 1.84578 R7 2.54818 0.00000 0.00000 0.00000 0.00000 2.54818 R8 2.54156 -0.00000 0.00000 0.00000 0.00000 2.54156 R9 2.72919 -0.00000 0.00000 -0.00000 -0.00000 2.72919 R10 2.49586 0.00000 0.00000 -0.00000 -0.00000 2.49586 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49618 -0.00000 0.00000 -0.00000 -0.00000 2.49618 R13 2.46433 0.00000 0.00000 -0.00000 -0.00000 2.46433 R14 2.60306 0.00000 0.00000 0.00000 0.00000 2.60306 R15 2.19649 0.00000 0.00000 -0.00000 -0.00000 2.19649 R16 2.04433 0.00000 0.00000 0.00000 0.00000 2.04433 R17 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R18 2.93360 0.00000 0.00000 -0.00000 -0.00000 2.93360 R19 2.06229 -0.00000 0.00000 0.00000 0.00000 2.06229 R20 2.06255 0.00000 0.00000 0.00000 0.00000 2.06255 R21 2.95554 0.00000 0.00000 0.00000 0.00000 2.95554 R22 2.87914 0.00000 0.00000 0.00000 0.00000 2.87914 R23 2.89676 -0.00000 0.00000 -0.00000 -0.00000 2.89676 R24 2.84058 0.00000 0.00000 -0.00000 -0.00000 2.84058 R25 2.06661 0.00000 0.00000 -0.00000 -0.00000 2.06661 R26 2.06442 0.00000 0.00000 -0.00000 -0.00000 2.06442 R27 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59095 -0.00000 0.00000 -0.00000 -0.00000 2.59094 R30 2.04201 0.00000 0.00000 0.00000 0.00000 2.04201 R31 2.77577 -0.00000 0.00000 -0.00000 -0.00000 2.77577 R32 2.70034 -0.00000 0.00000 0.00000 0.00000 2.70034 R33 2.64985 -0.00000 0.00000 -0.00000 -0.00000 2.64985 R34 2.64868 -0.00000 0.00000 -0.00000 -0.00000 2.64868 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05052 0.00000 0.00000 0.00000 0.00000 2.05052 R37 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R38 2.04967 -0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64725 -0.00000 0.00000 0.00000 0.00000 2.64725 R40 2.61851 -0.00000 0.00000 -0.00000 -0.00000 2.61851 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 2.63625 0.00000 0.00000 -0.00000 -0.00000 2.63625 R44 2.63798 0.00000 0.00000 0.00000 0.00000 2.63798 R45 2.61936 0.00000 0.00000 0.00000 0.00000 2.61936 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61876 -0.00000 0.00000 -0.00000 -0.00000 2.61876 R48 2.62818 0.00000 0.00000 0.00000 0.00000 2.62818 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61715 -0.00000 0.00000 -0.00000 -0.00000 2.61715 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56465 0.00000 0.00000 -0.00000 -0.00000 1.56465 A2 1.85758 -0.00000 0.00000 -0.00000 -0.00000 1.85758 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.11036 0.00000 0.00000 0.00000 0.00000 2.11036 A5 2.25826 -0.00000 0.00000 -0.00000 -0.00000 2.25826 A6 1.78747 -0.00000 0.00000 -0.00000 -0.00000 1.78747 A7 1.78454 0.00000 0.00000 -0.00000 -0.00000 1.78454 A8 1.96018 0.00000 0.00000 0.00000 0.00000 1.96018 A9 2.01053 0.00000 0.00000 0.00000 0.00000 2.01053 A10 2.12142 -0.00000 0.00000 -0.00000 -0.00000 2.12142 A11 2.15121 -0.00000 0.00000 -0.00000 -0.00000 2.15121 A12 1.92827 0.00000 0.00000 0.00000 0.00000 1.92827 A13 2.14580 0.00000 0.00000 0.00000 0.00000 2.14580 A14 2.20906 -0.00000 0.00000 -0.00000 -0.00000 2.20906 A15 1.96613 0.00000 0.00000 0.00000 0.00000 1.96613 A16 1.90001 -0.00000 0.00000 -0.00000 -0.00000 1.90001 A17 1.85811 -0.00000 0.00000 0.00000 0.00000 1.85811 A18 1.92877 -0.00000 0.00000 -0.00000 -0.00000 1.92877 A19 1.91261 -0.00000 0.00000 0.00000 0.00000 1.91261 A20 1.89580 0.00000 0.00000 -0.00000 -0.00000 1.89580 A21 1.91772 0.00000 0.00000 0.00000 0.00000 1.91772 A22 1.92664 0.00000 0.00000 -0.00000 -0.00000 1.92664 A23 1.87161 -0.00000 0.00000 0.00000 0.00000 1.87161 A24 1.90814 -0.00000 0.00000 -0.00000 -0.00000 1.90814 A25 1.91361 0.00000 0.00000 0.00000 0.00000 1.91361 A26 1.92589 0.00000 0.00000 -0.00000 -0.00000 1.92589 A27 1.94557 0.00000 0.00000 -0.00000 -0.00000 1.94557 A28 1.92735 -0.00000 0.00000 -0.00000 -0.00000 1.92735 A29 1.88481 -0.00000 0.00000 -0.00000 -0.00000 1.88481 A30 1.91094 0.00000 0.00000 0.00000 0.00000 1.91094 A31 1.90346 0.00000 0.00000 0.00000 0.00000 1.90346 A32 1.89059 -0.00000 0.00000 0.00000 0.00000 1.89059 A33 1.92333 -0.00000 0.00000 -0.00000 -0.00000 1.92333 A34 1.92668 0.00000 0.00000 0.00000 0.00000 1.92668 A35 1.93064 -0.00000 0.00000 -0.00000 -0.00000 1.93064 A36 1.89681 0.00000 0.00000 0.00000 0.00000 1.89681 A37 1.89567 0.00000 0.00000 -0.00000 -0.00000 1.89567 A38 1.88984 -0.00000 0.00000 0.00000 0.00000 1.88984 A39 1.98237 -0.00000 0.00000 -0.00000 -0.00000 1.98237 A40 2.14282 0.00000 0.00000 0.00000 0.00000 2.14282 A41 2.15772 -0.00000 0.00000 -0.00000 -0.00000 2.15772 A42 1.92753 0.00000 0.00000 0.00000 0.00000 1.92753 A43 2.10674 0.00000 0.00000 0.00000 0.00000 2.10675 A44 2.24865 -0.00000 0.00000 -0.00000 -0.00000 2.24865 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08828 -0.00000 0.00000 -0.00000 -0.00000 2.08828 A47 2.20485 0.00000 0.00000 0.00000 0.00000 2.20485 A48 2.11523 -0.00000 0.00000 -0.00000 -0.00000 2.11523 A49 2.09293 0.00000 0.00000 -0.00000 -0.00000 2.09293 A50 2.07503 0.00000 0.00000 0.00000 0.00000 2.07503 A51 2.10856 0.00000 0.00000 -0.00000 -0.00000 2.10856 A52 2.09844 0.00000 0.00000 -0.00000 -0.00000 2.09844 A53 2.07604 -0.00000 0.00000 0.00000 0.00000 2.07604 A54 2.09029 -0.00000 0.00000 -0.00000 -0.00000 2.09029 A55 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A56 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A57 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A58 2.09562 -0.00000 0.00000 -0.00000 -0.00000 2.09562 A59 2.09378 -0.00000 0.00000 0.00000 0.00000 2.09378 A60 2.09023 0.00000 0.00000 0.00000 0.00000 2.09023 A61 2.09301 -0.00000 0.00000 -0.00000 -0.00000 2.09301 A62 2.09994 0.00000 0.00000 0.00000 0.00000 2.09994 A63 2.10844 -0.00000 0.00000 -0.00000 -0.00000 2.10844 A64 2.08255 0.00000 0.00000 -0.00000 -0.00000 2.08255 A65 2.09216 -0.00000 0.00000 0.00000 0.00000 2.09216 A66 2.09985 -0.00000 0.00000 -0.00000 -0.00000 2.09985 A67 2.14042 0.00000 0.00000 0.00000 0.00000 2.14042 A68 2.04281 -0.00000 0.00000 -0.00000 -0.00000 2.04281 A69 2.09460 -0.00000 0.00000 -0.00000 -0.00000 2.09460 A70 2.08652 -0.00000 0.00000 -0.00000 -0.00000 2.08652 A71 2.10207 0.00000 0.00000 0.00000 0.00000 2.10207 A72 2.07032 0.00000 0.00000 0.00000 0.00000 2.07032 A73 2.07626 -0.00000 0.00000 -0.00000 -0.00000 2.07625 A74 2.13661 0.00000 0.00000 0.00000 0.00000 2.13661 A75 2.06268 0.00000 0.00000 -0.00000 -0.00000 2.06268 A76 2.10028 -0.00000 0.00000 -0.00000 -0.00000 2.10028 A77 2.12022 0.00000 0.00000 0.00000 0.00000 2.12022 A78 2.08244 0.00000 0.00000 0.00000 0.00000 2.08244 A79 2.11981 -0.00000 0.00000 0.00000 0.00000 2.11981 A80 2.08094 -0.00000 0.00000 -0.00000 -0.00000 2.08094 A81 2.08299 0.00000 0.00000 0.00000 0.00000 2.08299 A82 2.05295 -0.00000 0.00000 -0.00000 -0.00000 2.05295 A83 2.14724 -0.00000 0.00000 -0.00000 -0.00000 2.14724 A84 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 A85 3.14243 0.00000 0.00000 0.00000 0.00000 3.14243 D1 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D2 3.11764 0.00000 0.00000 0.00000 0.00000 3.11764 D3 0.00680 -0.00000 0.00000 -0.00000 -0.00000 0.00680 D4 -3.11241 -0.00000 0.00000 0.00000 0.00000 -3.11241 D5 1.26821 -0.00000 0.00000 -0.00000 -0.00000 1.26821 D6 -0.83759 0.00000 0.00000 -0.00000 -0.00000 -0.83759 D7 -2.93621 0.00000 0.00000 -0.00000 -0.00000 -2.93622 D8 0.00279 -0.00000 0.00000 -0.00000 -0.00000 0.00279 D9 3.11014 -0.00000 0.00000 -0.00000 -0.00000 3.11014 D10 -0.00386 0.00000 0.00000 0.00000 0.00000 -0.00386 D11 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D121 3.13842 -0.00000 0.00000 -0.00000 -0.00000 3.13842 D122 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 D123 -0.00389 0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14058 0.00000 0.00000 0.00000 0.00000 3.14058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000087 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-5.395337D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963929 7.975236 6.692538 2 9 0 -2.001262 10.812192 2.800646 3 9 0 2.380794 9.369816 -0.041607 4 8 0 1.081695 8.427954 4.472778 5 7 0 1.113058 11.199952 5.092891 6 7 0 2.115476 10.928002 5.952824 7 7 0 2.702484 12.609300 4.559577 8 7 0 -0.488442 7.381185 6.490047 9 7 0 3.763519 4.213862 11.973990 10 6 0 3.041950 11.797876 5.593174 11 6 0 1.480419 12.199221 4.271086 12 6 0 -0.110830 10.433497 5.113689 13 6 0 -0.055746 9.193709 4.181044 14 6 0 -1.351870 8.340591 4.376921 15 6 0 -1.362347 7.116074 3.454838 16 6 0 -1.474214 7.892838 5.806629 17 6 0 -2.183560 7.277740 8.049044 18 6 0 -0.863940 7.032997 7.768803 19 6 0 2.979738 4.694530 11.262891 20 6 0 0.123598 6.439555 8.679948 21 6 0 -0.114766 6.363666 10.059696 22 6 0 0.815700 5.790177 10.909671 23 6 0 2.015251 5.284742 10.389202 24 6 0 2.268868 5.362416 9.013680 25 6 0 1.328756 5.935247 8.172199 26 6 0 0.065416 9.648017 2.731833 27 6 0 1.181929 9.294130 1.974005 28 6 0 1.294469 9.726225 0.661789 29 6 0 0.328221 10.510804 0.052517 30 6 0 -0.790361 10.871021 0.796339 31 6 0 -0.900855 10.438656 2.107410 32 1 0 3.995475 11.851803 6.101307 33 1 0 0.834179 12.593238 3.499031 34 1 0 0.907117 7.988419 5.327388 35 1 0 -2.211776 8.973379 4.140052 36 1 0 -2.733602 7.070145 8.955699 37 1 0 -1.028463 6.771484 10.479524 38 1 0 0.624293 5.738302 11.976025 39 1 0 3.197543 4.971592 8.611795 40 1 0 1.519892 5.989466 7.106324 41 1 0 1.956956 8.682333 2.418513 42 1 0 0.450738 10.829930 -0.976323 43 1 0 -1.578963 11.482782 0.372262 44 1 0 -0.940224 11.085493 4.834445 45 1 0 -0.254946 10.108837 6.145724 46 1 0 -0.479317 6.499204 3.636941 47 1 0 -2.254897 6.511465 3.634824 48 1 0 -1.362587 7.423912 2.406343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911402 0.000000 3 F 8.709743 5.418604 0.000000 4 O 4.636741 4.240901 4.791078 0.000000 5 N 5.438703 3.886352 5.596394 2.840686 0.000000 6 N 5.921686 5.186249 6.199318 3.083744 1.348438 7 N 7.624454 5.333729 5.636367 4.485325 2.190196 8 N 2.553808 5.260429 7.406056 2.762323 4.370335 9 N 9.343459 12.685460 13.148018 9.012155 10.157752 10 C 7.203594 5.848399 6.171171 4.056385 2.080486 11 C 6.592246 4.025934 5.235984 3.797645 1.344936 12 C 4.083624 3.011198 5.823803 2.419728 1.444226 13 C 4.031104 2.882711 4.878374 1.401878 2.494510 14 C 2.845048 3.002527 5.874987 2.437019 3.842451 15 C 3.712939 3.807555 5.596034 2.954755 5.048654 16 C 1.735187 4.223309 7.158521 2.932265 4.259155 17 C 1.713355 6.330187 9.522014 4.977405 5.915258 18 C 2.540889 6.344952 8.774482 4.073719 5.332218 19 C 8.184030 11.569173 12.247805 7.977887 9.158271 20 C 3.980067 7.628970 9.473484 4.750996 6.042135 21 C 4.696024 8.720210 10.830563 6.075069 7.040339 22 C 6.069950 9.945461 11.627289 6.961481 7.949152 23 C 6.759905 10.211330 11.208177 6.764273 7.990906 24 C 6.292591 9.302466 9.903030 5.605952 7.126382 25 C 4.977760 7.982931 8.964913 4.467700 6.102932 26 C 5.259496 2.373014 3.623582 2.356324 3.013412 27 C 6.418113 3.622230 2.346423 2.646539 3.655728 28 C 7.587479 4.076257 1.342347 4.031676 4.673269 29 C 7.833086 3.615181 2.350270 4.944157 5.147452 30 C 6.919186 2.342432 3.607214 4.794723 4.710792 31 C 5.598938 1.353145 4.065700 3.683530 3.680831 32 H 7.988156 6.923584 6.819300 4.781732 3.122521 33 H 6.778648 3.420467 5.031758 4.284745 2.135278 34 H 4.104730 4.776693 5.736383 0.976743 3.226662 35 H 2.842043 2.284635 6.223756 3.354869 4.113399 36 H 2.448293 7.240437 10.601748 6.041252 6.839107 37 H 4.419990 8.731485 11.360835 6.578576 7.294742 38 H 6.767159 10.808584 12.676619 7.983869 8.800344 39 H 7.118227 9.742158 9.741295 5.792644 7.451191 40 H 4.921296 7.361799 7.953669 3.615773 5.600768 41 H 6.556095 4.511077 2.589298 2.247397 3.768669 42 H 8.866829 4.503122 2.594367 5.988346 6.116448 43 H 7.359817 2.554423 4.507282 5.764140 5.441628 44 H 4.149890 2.310159 6.143989 3.358791 2.072646 45 H 3.491397 3.838473 6.765821 2.722265 2.042161 46 H 4.205786 4.649471 5.472876 2.618294 5.172281 47 H 3.463375 4.388216 6.570841 3.938013 5.954074 48 H 4.608656 3.470422 4.877695 3.354515 5.254031 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432709 6.421986 0.000000 9 N 9.167887 11.250897 7.627892 0.000000 10 C 1.320751 1.357191 5.724963 9.937441 0.000000 11 C 2.201712 1.320921 5.658062 11.327542 2.085035 12 C 2.430045 3.599429 3.369504 10.037836 3.468639 13 C 3.295631 4.406516 2.967146 10.005781 4.286201 14 C 4.604417 5.890079 2.476140 10.045524 5.721691 15 C 5.732886 6.922343 3.169619 10.357282 6.774185 16 C 4.703134 6.422223 1.304069 8.888479 5.974163 17 C 6.016665 8.029653 2.305341 7.756307 7.332727 18 C 5.229318 7.356199 1.377481 6.858899 6.534020 19 C 8.234072 10.375687 6.482780 1.162331 9.088845 20 C 5.617023 7.854544 2.461083 5.390125 6.837877 21 C 6.532499 8.786133 3.730600 4.829831 7.710079 22 C 7.256514 9.507054 4.874954 3.508159 8.325490 23 C 7.178988 9.386477 5.085958 2.591289 8.153337 24 C 6.353591 8.517299 4.248166 3.509500 7.328892 25 C 5.520159 7.712402 2.867504 4.831652 6.629994 26 C 4.026896 4.366231 4.423737 11.341228 4.654989 27 C 4.401369 4.470752 5.181132 11.509710 4.777740 28 C 5.487565 5.048503 6.530434 12.823737 5.627076 29 C 6.179156 5.509484 7.204390 13.913097 6.302362 30 C 5.919162 5.420659 6.684939 13.783884 6.209291 31 C 4.911714 4.869176 5.359638 12.563990 5.435416 32 H 2.099964 2.150013 6.343741 9.637445 1.081812 33 H 3.230455 2.148390 6.153129 12.272731 3.145201 34 H 3.239205 5.016514 1.915227 8.159879 4.374942 35 H 5.082500 6.127469 3.320759 10.942017 6.139298 36 H 6.885774 8.919594 3.349169 7.712393 8.186270 37 H 6.903043 9.112948 4.071767 5.633644 8.106127 38 H 8.089225 10.321491 5.833798 3.489793 9.127118 39 H 6.612097 8.660262 4.888194 3.492683 7.465550 40 H 5.106312 7.190734 2.519938 5.646308 6.192246 41 H 4.190408 4.534429 4.924463 10.702245 4.578460 42 H 7.126994 6.235600 8.277836 14.915008 7.128084 43 H 6.715605 6.093722 7.445779 14.696238 6.979259 44 H 3.257741 3.958138 4.082526 10.968938 4.115929 45 H 2.515381 4.185040 2.759196 9.212354 3.745355 46 H 5.631210 6.950424 2.986333 9.629685 6.655982 47 H 6.631673 7.912925 3.468296 10.537647 7.735494 48 H 6.078906 6.931773 4.176432 11.319065 6.977636 11 12 13 14 15 11 C 0.000000 12 C 2.521871 0.000000 13 C 3.376539 1.552397 0.000000 14 C 4.787702 2.542295 1.564006 0.000000 15 C 5.880983 3.914509 2.559521 1.532902 0.000000 16 C 5.443590 2.965456 2.519293 1.503169 2.479273 17 C 7.205462 4.782397 4.812478 3.912269 4.669823 18 C 6.664827 4.379521 4.265427 3.667799 4.343456 19 C 10.365987 8.961029 8.922406 8.914774 9.256526 20 C 7.379212 5.359546 5.278036 4.930212 5.474256 21 C 8.372951 6.405195 6.524658 6.142686 6.763632 22 C 9.251405 7.484135 7.590643 7.340286 7.878859 23 C 9.248102 7.672088 7.623009 7.538119 7.927632 24 C 8.357975 6.825596 6.590675 6.593846 6.867442 25 C 7.380992 5.626823 5.335141 5.232167 5.557866 26 C 3.298511 2.514215 1.523577 2.534634 2.995326 27 C 3.715539 3.581480 2.532380 3.619859 3.661986 28 C 4.379191 4.721706 3.806811 4.767105 4.655393 29 C 4.687712 5.080768 4.350507 5.121816 5.094900 30 C 4.358260 4.392346 3.848281 4.420286 4.636207 31 C 3.667636 3.108357 2.562043 3.123455 3.614981 32 H 3.129842 4.455190 5.212031 6.625422 7.624775 33 H 1.081178 2.857385 3.579653 4.861534 5.901357 34 H 4.378961 2.657121 1.921961 2.475972 3.068859 35 H 4.904644 2.737497 2.167646 1.093602 2.154212 36 H 8.124715 5.740393 5.871777 4.948579 5.669384 37 H 8.619716 6.560836 6.817932 6.309394 7.041053 38 H 10.091704 8.347270 8.553596 8.271851 8.857517 39 H 8.604004 7.281105 6.931213 7.069758 7.210104 40 H 6.826506 5.136075 4.615958 4.607001 4.786429 41 H 4.003451 3.821817 2.723782 3.860113 3.813779 42 H 5.520009 6.128684 5.434352 6.172797 6.059307 43 H 5.007389 5.073219 4.697539 5.095315 5.349518 44 H 2.723468 1.091316 2.188169 2.813053 4.223481 45 H 3.300827 1.091453 2.176489 2.731044 4.174187 46 H 6.060767 4.218440 2.781334 2.167862 1.092443 47 H 6.834324 4.708121 3.511275 2.170684 1.092973 48 H 5.862041 4.237242 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735481 6.607680 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719645 3.026245 2.501490 3.716134 1.402242 22 C 5.975444 4.403588 3.772379 2.451178 2.423296 23 C 6.322856 5.203691 4.267625 1.428957 2.798838 24 C 5.540657 4.941974 3.762319 2.451604 2.423591 25 C 4.157490 3.762155 2.485095 3.717191 1.401621 26 C 3.860761 6.240899 5.750921 10.286363 6.758526 27 C 4.869057 7.231766 6.548129 10.520069 7.364668 28 C 6.123421 8.524277 7.900750 11.855018 8.744370 29 C 6.573608 8.983662 8.547366 12.904731 9.541986 30 C 5.868580 8.213063 7.959341 12.724442 9.089802 31 C 4.527046 6.851258 6.606910 11.483764 7.761480 32 H 6.758530 7.930713 7.043817 8.882581 7.136754 33 H 5.722539 7.619967 7.213242 11.281426 8.075559 34 H 2.430956 4.179086 3.163856 7.097582 3.775254 35 H 2.118737 4.261010 4.330079 9.797715 5.699552 36 H 3.489918 1.080586 2.214890 6.603707 2.938924 37 H 4.826187 2.738207 2.728271 4.581821 2.162382 38 H 6.863469 5.067059 4.646696 2.673227 3.406842 39 H 6.182876 5.881435 4.632026 2.674418 3.407154 40 H 3.778453 4.032856 2.685236 4.591847 2.151397 41 H 4.886262 7.128789 6.269240 9.755598 6.899045 42 H 7.638088 10.050613 9.624049 13.922548 10.612539 43 H 6.513910 8.773876 8.661448 13.618662 9.866636 44 H 3.379842 5.136002 5.003899 9.876003 6.124080 45 H 2.551911 3.918838 3.530730 8.121780 4.475402 46 H 2.763979 4.793455 4.183916 8.566039 5.079270 47 H 2.689683 4.480804 4.392783 9.428154 5.578143 48 H 3.434282 5.703983 5.399763 10.234440 6.521949 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426822 1.400862 0.000000 25 C 2.414528 2.788912 2.410298 1.385655 0.000000 26 C 8.032247 9.073196 9.026368 7.917270 6.706583 27 C 8.697553 9.605100 9.358694 8.136144 7.051330 28 C 10.080347 10.988211 10.717689 9.473456 8.413022 29 C 10.841523 11.849040 11.704907 10.515439 9.373688 30 C 10.323878 11.431268 11.449934 10.355110 9.124463 31 C 8.970080 10.101224 10.181090 9.138486 7.876136 32 H 7.917232 8.365085 8.089105 7.319511 6.812167 33 H 9.096725 10.059800 10.113531 9.206220 8.149353 34 H 5.106741 6.000209 5.844638 4.726416 3.533587 35 H 6.800753 8.070076 8.397957 7.541053 6.166346 36 H 2.928519 4.248984 5.272021 5.286247 4.290060 37 H 1.085087 2.132821 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158353 3.409018 3.873519 39 H 3.873716 3.409324 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394009 2.142933 1.084233 41 H 8.249602 9.042500 8.664808 7.390221 6.406716 42 H 11.918935 12.915462 12.742526 11.532539 10.412698 43 H 11.054212 12.213810 12.315566 11.266712 10.003449 44 H 7.090859 8.248152 8.557971 7.779325 6.543233 45 H 5.418961 6.518612 6.814161 6.092891 4.902404 46 H 6.434520 7.421077 7.300056 6.144439 4.914848 47 H 6.773551 7.929201 8.084593 7.121577 5.810539 48 H 7.826556 8.928639 8.928150 7.816273 6.534870 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395957 2.380279 2.723385 2.395500 1.384939 32 H 5.626313 5.611805 6.434429 7.199646 7.211716 33 H 3.139096 3.651130 4.059750 4.058446 3.593008 34 H 3.193686 3.609097 4.993778 5.875527 5.632160 35 H 2.761126 4.038796 4.995883 5.052049 4.099010 36 H 7.294959 8.307921 9.595262 10.023949 9.208583 37 H 8.336529 9.142944 10.512584 11.159999 10.517935 38 H 10.052526 10.629923 12.015182 12.846575 12.382707 39 H 8.139602 8.173573 9.456787 10.591371 10.572984 40 H 5.885292 6.113569 7.452933 8.462788 8.305586 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411440 3.870182 3.380227 2.164331 1.084430 44 H 2.738362 3.986807 4.924685 4.980568 4.046574 45 H 3.459716 4.486824 5.711446 6.134234 5.429872 46 H 3.321291 3.651946 4.734080 5.439959 5.222888 47 H 4.004647 4.723697 5.636631 5.958198 5.404404 48 H 2.663039 3.187350 3.924801 4.234175 3.847352 31 32 33 34 35 31 C 0.000000 32 H 6.474740 0.000000 33 H 3.096640 4.161173 0.000000 34 H 4.431781 5.006260 4.955055 0.000000 35 H 2.827929 7.117711 4.774111 3.479570 0.000000 36 H 7.848879 8.734545 8.544522 5.221370 5.204331 37 H 9.140937 8.379640 9.278445 5.636657 6.814505 38 H 11.036710 9.124258 10.903836 7.024770 8.939322 39 H 9.433594 7.367263 9.477096 5.013445 8.079079 40 H 7.116492 6.442482 7.555964 2.745163 5.623865 41 H 3.368759 5.269163 4.209908 3.169421 4.519594 42 H 3.389588 7.981368 4.825461 6.929591 6.059130 43 H 2.135596 8.002031 4.102811 6.553201 4.570974 44 H 2.802976 5.152989 2.684238 3.639716 2.561260 45 H 4.102921 4.594124 3.789911 2.552692 3.023437 46 H 4.246933 7.399134 6.235508 2.645293 3.062039 47 H 4.425974 8.583117 6.822668 3.878724 2.513591 48 H 3.064513 7.871964 5.722035 3.742022 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306239 0.000000 38 H 4.708676 2.457353 0.000000 39 H 6.300847 4.958543 4.304358 0.000000 40 H 4.762381 4.299319 4.957738 2.473261 0.000000 41 H 8.205808 8.805905 10.089071 7.325668 5.423849 42 H 11.086977 12.243179 13.918265 11.567069 9.481686 43 H 9.720080 11.164951 13.133953 11.536920 9.226431 44 H 6.026936 7.105306 9.057722 8.292725 6.097795 45 H 4.824246 5.524317 7.339418 6.662768 4.587159 46 H 5.804908 6.869981 8.446138 6.371975 4.036495 47 H 5.371499 6.958568 8.857943 7.541257 5.154884 48 H 6.700664 8.106389 9.918053 8.081849 5.697029 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953017 2.522813 0.000000 44 H 4.472758 5.980394 4.525142 0.000000 45 H 4.562841 7.193157 6.080593 1.772827 0.000000 46 H 3.490852 6.395499 6.058334 4.762405 4.401566 47 H 4.892012 6.872574 5.984579 4.908074 4.821360 48 H 3.550089 5.131427 4.545188 4.413757 4.734835 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305668 0.0724291 0.0656209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9870154762 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= 0.000014 0.000003 -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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 755. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3103 757. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 755. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 3103 757. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 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 -0.000000043 0.000000074 -0.000000184 2 9 0.000000227 0.000000696 0.000000415 3 9 0.000000117 0.000000841 0.000000172 4 8 -0.000000008 0.000000135 0.000000058 5 7 0.000000350 -0.000000059 0.000000514 6 7 0.000000125 -0.000000175 0.000000415 7 7 0.000000440 -0.000000021 0.000000773 8 7 -0.000000113 -0.000000111 -0.000000221 9 7 -0.000000401 -0.000001519 -0.000000754 10 6 0.000000271 -0.000000267 0.000000672 11 6 0.000000288 0.000000122 0.000000704 12 6 0.000000080 0.000000131 0.000000385 13 6 0.000000021 0.000000200 0.000000085 14 6 -0.000000022 0.000000407 -0.000000047 15 6 -0.000000086 0.000000513 -0.000000292 16 6 -0.000000023 0.000000072 -0.000000073 17 6 -0.000000180 -0.000000310 -0.000000161 18 6 -0.000000107 -0.000000251 -0.000000480 19 6 -0.000000545 -0.000001200 -0.000000843 20 6 -0.000000199 -0.000000600 -0.000000377 21 6 -0.000000207 -0.000000851 -0.000000266 22 6 -0.000000213 -0.000001100 -0.000000537 23 6 -0.000000228 -0.000001104 -0.000000583 24 6 -0.000000268 -0.000000848 -0.000000401 25 6 -0.000000186 -0.000000603 -0.000000497 26 6 0.000000095 0.000000543 0.000000216 27 6 0.000000061 0.000000596 0.000000165 28 6 0.000000180 0.000000793 0.000000243 29 6 0.000000190 0.000001012 0.000000365 30 6 0.000000222 0.000000977 0.000000422 31 6 0.000000235 0.000000698 0.000000395 32 1 0.000000277 -0.000000430 0.000000639 33 1 0.000000358 0.000000314 0.000000733 34 1 -0.000000030 -0.000000010 -0.000000149 35 1 0.000000042 0.000000444 0.000000069 36 1 -0.000000180 -0.000000379 -0.000000292 37 1 -0.000000207 -0.000000832 -0.000000346 38 1 -0.000000312 -0.000001243 -0.000000545 39 1 -0.000000351 -0.000000799 -0.000000657 40 1 -0.000000227 -0.000000387 -0.000000471 41 1 0.000000046 0.000000420 0.000000029 42 1 0.000000245 0.000001191 0.000000421 43 1 0.000000298 0.000001112 0.000000532 44 1 0.000000220 0.000000230 0.000000480 45 1 0.000000154 -0.000000101 0.000000258 46 1 -0.000000172 0.000000401 -0.000000384 47 1 -0.000000160 0.000000566 -0.000000389 48 1 -0.000000075 0.000000713 -0.000000209 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001519 RMS 0.000000480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000221 RMS 0.000000035 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= 1.05D-11 DEPred=-5.40D-12 R=-1.94D+00 Trust test=-1.94D+00 RLast= 4.85D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 Eigenvalues --- 0.00208 0.00314 0.00342 0.00420 0.00693 Eigenvalues --- 0.00849 0.00956 0.01331 0.01483 0.01655 Eigenvalues --- 0.01805 0.01915 0.02037 0.02072 0.02078 Eigenvalues --- 0.02139 0.02150 0.02169 0.02184 0.02194 Eigenvalues --- 0.02203 0.02211 0.02219 0.02236 0.02242 Eigenvalues --- 0.02261 0.02269 0.02286 0.02295 0.02405 Eigenvalues --- 0.02449 0.02500 0.03199 0.04546 0.04780 Eigenvalues --- 0.04888 0.05064 0.05448 0.05546 0.05598 Eigenvalues --- 0.05845 0.05929 0.06537 0.06701 0.07449 Eigenvalues --- 0.07472 0.08510 0.08659 0.09840 0.12720 Eigenvalues --- 0.14921 0.15364 0.15819 0.15903 0.15961 Eigenvalues --- 0.15993 0.16001 0.16002 0.16010 0.16019 Eigenvalues --- 0.16028 0.16098 0.16137 0.16943 0.18126 Eigenvalues --- 0.19091 0.19489 0.20764 0.21668 0.22109 Eigenvalues --- 0.22191 0.22859 0.23070 0.23505 0.23795 Eigenvalues --- 0.24234 0.24562 0.24804 0.24900 0.25010 Eigenvalues --- 0.25114 0.25378 0.25755 0.26233 0.26706 Eigenvalues --- 0.27493 0.28591 0.29548 0.29970 0.30756 Eigenvalues --- 0.32719 0.33564 0.34462 0.34500 0.34552 Eigenvalues --- 0.34685 0.34731 0.34786 0.35066 0.35349 Eigenvalues --- 0.35419 0.35446 0.35482 0.35496 0.35556 Eigenvalues --- 0.35679 0.35915 0.35996 0.36440 0.37006 Eigenvalues --- 0.39749 0.40964 0.41539 0.42242 0.42531 Eigenvalues --- 0.42975 0.44035 0.45490 0.45689 0.46795 Eigenvalues --- 0.46915 0.46964 0.47452 0.47718 0.47839 Eigenvalues --- 0.48076 0.48761 0.49269 0.51544 0.51823 Eigenvalues --- 0.52971 0.54203 0.54352 0.56791 0.59576 Eigenvalues --- 0.62415 0.68012 1.26607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-2.44299033D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08477192D-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 3.27903 -0.00000 0.00000 -0.00000 -0.00000 3.27903 R2 3.23777 0.00000 0.00000 0.00000 0.00000 3.23777 R3 2.55707 -0.00000 0.00000 -0.00000 -0.00000 2.55707 R4 2.53667 0.00000 0.00000 -0.00000 -0.00000 2.53667 R5 2.64916 -0.00000 0.00000 0.00000 0.00000 2.64916 R6 1.84578 -0.00000 0.00000 -0.00000 -0.00000 1.84578 R7 2.54818 -0.00000 0.00000 -0.00000 -0.00000 2.54818 R8 2.54156 0.00000 0.00000 -0.00000 -0.00000 2.54156 R9 2.72919 0.00000 0.00000 0.00000 0.00000 2.72919 R10 2.49586 -0.00000 0.00000 0.00000 0.00000 2.49586 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49618 0.00000 0.00000 0.00000 0.00000 2.49618 R13 2.46433 -0.00000 0.00000 0.00000 0.00000 2.46433 R14 2.60306 -0.00000 0.00000 -0.00000 -0.00000 2.60306 R15 2.19649 0.00000 0.00000 0.00000 0.00000 2.19649 R16 2.04433 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2.64868 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05052 0.00000 0.00000 -0.00000 -0.00000 2.05052 R37 2.64918 -0.00000 0.00000 0.00000 0.00000 2.64918 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64725 -0.00000 0.00000 -0.00000 -0.00000 2.64725 R40 2.61851 0.00000 0.00000 0.00000 0.00000 2.61851 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 2.63625 -0.00000 0.00000 0.00000 0.00000 2.63625 R44 2.63798 -0.00000 0.00000 -0.00000 -0.00000 2.63798 R45 2.61936 -0.00000 0.00000 -0.00000 -0.00000 2.61936 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61876 0.00000 0.00000 0.00000 0.00000 2.61876 R48 2.62818 0.00000 0.00000 -0.00000 -0.00000 2.62818 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61715 0.00000 0.00000 0.00000 0.00000 2.61715 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56465 -0.00000 0.00000 0.00000 0.00000 1.56465 A2 1.85758 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000116 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-9.028262D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963930 7.975235 6.692539 2 9 0 -2.001261 10.812198 2.800647 3 9 0 2.380784 9.369803 -0.041614 4 8 0 1.081694 8.427957 4.472777 5 7 0 1.113065 11.199951 5.092888 6 7 0 2.115475 10.928006 5.952833 7 7 0 2.702503 12.609285 4.559572 8 7 0 -0.488441 7.381192 6.490050 9 7 0 3.763521 4.213867 11.973991 10 6 0 3.041956 11.797871 5.593181 11 6 0 1.480439 12.199208 4.271075 12 6 0 -0.110827 10.433502 5.113687 13 6 0 -0.055747 9.193712 4.181044 14 6 0 -1.351872 8.340597 4.376924 15 6 0 -1.362355 7.116079 3.454842 16 6 0 -1.474214 7.892844 5.806632 17 6 0 -2.183561 7.277737 8.049044 18 6 0 -0.863940 7.032999 7.768805 19 6 0 2.979740 4.694533 11.262892 20 6 0 0.123598 6.439556 8.679949 21 6 0 -0.114781 6.363635 10.059693 22 6 0 0.815685 5.790146 10.909668 23 6 0 2.015253 5.284745 10.389203 24 6 0 2.268885 5.362451 9.013685 25 6 0 1.328771 5.935281 8.172205 26 6 0 0.065413 9.648017 2.731832 27 6 0 1.181924 9.294125 1.974002 28 6 0 1.294462 9.726217 0.661785 29 6 0 0.328214 10.510797 0.052513 30 6 0 -0.790364 10.871020 0.796337 31 6 0 -0.900857 10.438657 2.107409 32 1 0 3.995476 11.851800 6.101322 33 1 0 0.834207 12.593220 3.499009 34 1 0 0.907116 7.988423 5.327388 35 1 0 -2.211778 8.973387 4.140057 36 1 0 -2.733605 7.070140 8.955698 37 1 0 -1.028491 6.771425 10.479519 38 1 0 0.624266 5.738245 11.976018 39 1 0 3.197572 4.971653 8.611804 40 1 0 1.519920 5.989524 7.106334 41 1 0 1.956949 8.682326 2.418508 42 1 0 0.450730 10.829922 -0.976327 43 1 0 -1.578966 11.482783 0.372261 44 1 0 -0.940218 11.085502 4.834442 45 1 0 -0.254943 10.108844 6.145721 46 1 0 -0.479326 6.499206 3.636943 47 1 0 -2.254905 6.511473 3.634830 48 1 0 -1.362596 7.423917 2.406347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911407 0.000000 3 F 8.709742 5.418604 0.000000 4 O 4.636742 4.240900 4.791079 0.000000 5 N 5.438710 3.886354 5.596397 2.840682 0.000000 6 N 5.921687 5.186251 6.199337 3.083750 1.348438 7 N 7.624462 5.333735 5.636369 4.485316 2.190196 8 N 2.553808 5.260429 7.406055 2.762323 4.370332 9 N 9.343459 12.685461 13.148019 9.012156 10.157749 10 C 7.203597 5.848404 6.171189 4.056384 2.080486 11 C 6.592257 4.025939 5.235976 3.797633 1.344936 12 C 4.083632 3.011196 5.823805 2.419728 1.444226 13 C 4.031107 2.882710 4.878374 1.401878 2.494510 14 C 2.845047 3.002527 5.874986 2.437019 3.842451 15 C 3.712933 3.807554 5.596031 2.954757 5.048654 16 C 1.735187 4.223311 7.158519 2.932265 4.259155 17 C 1.713355 6.330191 9.522013 4.977407 5.915266 18 C 2.540889 6.344954 8.774482 4.073720 5.332220 19 C 8.184030 11.569174 12.247806 7.977888 9.158269 20 C 3.980068 7.628972 9.473484 4.750998 6.042137 21 C 4.696023 8.720222 10.830572 6.075081 7.040363 22 C 6.069949 9.945472 11.627297 6.961491 7.949173 23 C 6.759906 10.211332 11.208177 6.764274 7.990905 24 C 6.292592 9.302459 9.903021 5.605943 7.126358 25 C 4.977761 7.982923 8.964903 4.467688 6.102906 26 C 5.259498 2.373014 3.623582 2.356324 3.013413 27 C 6.418112 3.622230 2.346423 2.646540 3.655730 28 C 7.587479 4.076257 1.342347 4.031676 4.673272 29 C 7.833086 3.615181 2.350270 4.944157 5.147456 30 C 6.919187 2.342432 3.607214 4.794723 4.710795 31 C 5.598941 1.353145 4.065700 3.683530 3.680834 32 H 7.988156 6.923589 6.819325 4.781735 3.122521 33 H 6.778662 3.420471 5.031731 4.284727 2.135277 34 H 4.104730 4.776692 5.736383 0.976743 3.226658 35 H 2.842042 2.284637 6.223756 3.354870 4.113399 36 H 2.448293 7.240441 10.601747 6.041254 6.839116 37 H 4.419989 8.731506 11.360852 6.578596 7.294786 38 H 6.767158 10.808600 12.676633 7.983884 8.800377 39 H 7.118229 9.742144 9.741278 5.792626 7.451150 40 H 4.921299 7.361782 7.953648 3.615745 5.600718 41 H 6.556094 4.511077 2.589298 2.247398 3.768671 42 H 8.866829 4.503122 2.594368 5.988346 6.116452 43 H 7.359819 2.554423 4.507282 5.764140 5.441631 44 H 4.149902 2.310158 6.143989 3.358791 2.072647 45 H 3.491405 3.838470 6.765822 2.722264 2.042161 46 H 4.205780 4.649471 5.472873 2.618297 5.172280 47 H 3.463365 4.388215 6.570837 3.938015 5.954073 48 H 4.608651 3.470421 4.877692 3.354517 5.254031 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432704 6.421979 0.000000 9 N 9.167882 11.250885 7.627893 0.000000 10 C 1.320751 1.357191 5.724957 9.937430 0.000000 11 C 2.201712 1.320922 5.658057 11.327535 2.085035 12 C 2.430045 3.599430 3.369505 10.037839 3.468639 13 C 3.295636 4.406514 2.967146 10.005783 4.286204 14 C 4.604418 5.890077 2.476141 10.045526 5.721691 15 C 5.732891 6.922341 3.169621 10.357285 6.774188 16 C 4.703132 6.422222 1.304069 8.888479 5.974160 17 C 6.016666 8.029660 2.305341 7.756307 7.332729 18 C 5.229316 7.356198 1.377481 6.858899 6.534017 19 C 8.234067 10.375676 6.482781 1.162331 9.088834 20 C 5.617020 7.854541 2.461083 5.390125 6.837872 21 C 6.532520 8.786157 3.730603 4.829831 7.710100 22 C 7.256533 9.507073 4.874956 3.508158 8.325507 23 C 7.178984 9.386468 5.085958 2.591288 8.153328 24 C 6.353562 8.517262 4.248165 3.509500 7.328855 25 C 5.520128 7.712365 2.867501 4.831652 6.629956 26 C 4.026906 4.366232 4.423737 11.341230 4.654997 27 C 4.401384 4.470751 5.181131 11.509711 4.777753 28 C 5.487582 5.048505 6.530433 12.823739 5.627091 29 C 6.179170 5.509490 7.204390 13.913099 6.302377 30 C 5.919172 5.420666 6.684939 13.783886 6.209303 31 C 4.911721 4.869182 5.359638 12.563992 5.435425 32 H 2.099964 2.150013 6.343734 9.637430 1.081812 33 H 3.230454 2.148390 6.153126 12.272724 3.145201 34 H 3.239207 5.016505 1.915226 8.159881 4.374938 35 H 5.082500 6.127471 3.320759 10.942018 6.139299 36 H 6.885775 8.919603 3.349169 7.712395 8.186273 37 H 6.903084 9.112996 4.071773 5.633643 8.106171 38 H 8.089257 10.321527 5.833801 3.489792 9.127152 39 H 6.612049 8.660202 4.888191 3.492684 7.465491 40 H 5.106256 7.190669 2.519933 5.646308 6.192182 41 H 4.190425 4.534425 4.924462 10.702247 4.578472 42 H 7.127009 6.235607 8.277836 14.915010 7.128101 43 H 6.715613 6.093731 7.445780 14.696240 6.979270 44 H 3.257739 3.958142 4.082529 10.968942 4.115929 45 H 2.515375 4.185040 2.759196 9.212358 3.745352 46 H 5.631217 6.950420 2.986335 9.629689 6.655985 47 H 6.631676 7.912923 3.468298 10.537650 7.735495 48 H 6.078913 6.931771 4.176434 11.319069 6.977641 11 12 13 14 15 11 C 0.000000 12 C 2.521872 0.000000 13 C 3.376534 1.552397 0.000000 14 C 4.787700 2.542295 1.564005 0.000000 15 C 5.880979 3.914509 2.559521 1.532902 0.000000 16 C 5.443590 2.965458 2.519294 1.503169 2.479273 17 C 7.205472 4.782406 4.812481 3.912269 4.669818 18 C 6.664829 4.379527 4.265429 3.667799 4.343454 19 C 10.365980 8.961032 8.922408 8.914775 9.256529 20 C 7.379212 5.359551 5.278038 4.930213 5.474256 21 C 8.372977 6.405218 6.524671 6.142690 6.763629 22 C 9.251426 7.484155 7.590654 7.340289 7.878857 23 C 9.248098 7.672091 7.623011 7.538121 7.927634 24 C 8.357945 6.825583 6.590667 6.593845 6.867449 25 C 7.380961 5.626808 5.335131 5.232165 5.557873 26 C 3.298507 2.514215 1.523577 2.534634 2.995325 27 C 3.715530 3.581480 2.532380 3.619858 3.661983 28 C 4.379184 4.721707 3.806811 4.767104 4.655390 29 C 4.687709 5.080769 4.350507 5.121815 5.094897 30 C 4.358261 4.392345 3.848281 4.420286 4.636205 31 C 3.667637 3.108356 2.562043 3.123454 3.614980 32 H 3.129842 4.455190 5.212035 6.625423 7.624779 33 H 1.081178 2.857386 3.579643 4.861530 5.901347 34 H 4.378951 2.657120 1.921960 2.475972 3.068861 35 H 4.904646 2.737496 2.167646 1.093602 2.154212 36 H 8.124727 5.740403 5.871780 4.948578 5.669379 37 H 8.619764 6.560874 6.817954 6.309401 7.041047 38 H 10.091740 8.347298 8.553612 8.271855 8.857512 39 H 8.603954 7.281079 6.931197 7.069755 7.210114 40 H 6.826450 5.136041 4.615936 4.606996 4.786442 41 H 4.003439 3.821819 2.723783 3.860112 3.813777 42 H 5.520007 6.128684 5.434352 6.172796 6.059304 43 H 5.007392 5.073218 4.697539 5.095314 5.349517 44 H 2.723473 1.091316 2.188170 2.813056 4.223483 45 H 3.300829 1.091452 2.176489 2.731043 4.174186 46 H 6.060761 4.218441 2.781335 2.167862 1.092443 47 H 6.834320 4.708121 3.511275 2.170683 1.092973 48 H 5.862036 4.237242 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735482 6.607681 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719647 3.026243 2.501491 3.716134 1.402242 22 C 5.975446 4.403587 3.772379 2.451177 2.423296 23 C 6.322857 5.203691 4.267626 1.428957 2.798839 24 C 5.540656 4.941977 3.762320 2.451604 2.423591 25 C 4.157489 3.762158 2.485095 3.717190 1.401621 26 C 3.860761 6.240901 5.750923 10.286364 6.758528 27 C 4.869056 7.231766 6.548129 10.520070 7.364669 28 C 6.123420 8.524277 7.900750 11.855019 8.744371 29 C 6.573607 8.983663 8.547367 12.904732 9.541988 30 C 5.868580 8.213065 7.959342 12.724443 9.089804 31 C 4.527047 6.851261 6.606911 11.483765 7.761482 32 H 6.758527 7.930711 7.043811 8.882566 7.136746 33 H 5.722540 7.619981 7.213246 11.281420 8.075561 34 H 2.430955 4.179087 3.163857 7.097583 3.775255 35 H 2.118737 4.261010 4.330079 9.797715 5.699552 36 H 3.489918 1.080586 2.214891 6.603709 2.938925 37 H 4.826191 2.738202 2.728272 4.581820 2.162382 38 H 6.863471 5.067056 4.646696 2.673226 3.406842 39 H 6.182874 5.881438 4.632027 2.674419 3.407154 40 H 3.778451 4.032861 2.685237 4.591847 2.151398 41 H 4.886261 7.128788 6.269240 9.755599 6.899046 42 H 7.638087 10.050614 9.624049 13.922549 10.612540 43 H 6.513910 8.773879 8.661450 13.618663 9.866638 44 H 3.379847 5.136014 5.003907 9.876007 6.124087 45 H 2.551912 3.918848 3.530737 8.121784 4.475408 46 H 2.763979 4.793450 4.183915 8.566043 5.079270 47 H 2.689682 4.480796 4.392781 9.428156 5.578143 48 H 3.434282 5.703979 5.399762 10.234443 6.521949 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426821 1.400862 0.000000 25 C 2.414528 2.788911 2.410298 1.385655 0.000000 26 C 8.032259 9.073206 9.026369 7.917262 6.706574 27 C 8.697564 9.605109 9.358695 8.136135 7.051320 28 C 10.080357 10.988220 10.717690 9.473447 8.413012 29 C 10.841534 11.849050 11.704908 10.515431 9.373679 30 C 10.323890 11.431278 11.449935 10.355102 9.124454 31 C 8.970092 10.101234 10.181091 9.138478 7.876127 32 H 7.917252 8.365100 8.089092 7.319469 6.812126 33 H 9.096751 10.059822 10.113528 9.206192 8.149325 34 H 5.106752 6.000219 5.844639 4.726408 3.533577 35 H 6.800757 8.070079 8.397958 7.541051 6.166343 36 H 2.928514 4.248981 5.272023 5.286253 4.290066 37 H 1.085087 2.132821 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158353 3.409018 3.873518 39 H 3.873716 3.409324 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394009 2.142933 1.084233 41 H 8.249612 9.042509 8.664809 7.390212 6.406706 42 H 11.918946 12.915472 12.742527 11.532531 10.412689 43 H 11.054224 12.213821 12.315568 11.266705 10.003441 44 H 7.090883 8.248173 8.557976 7.779314 6.543221 45 H 5.418986 6.518633 6.814166 6.092879 4.902388 46 H 6.434516 7.421074 7.300058 6.144448 4.914857 47 H 6.773541 7.929194 8.084595 7.121588 5.810551 48 H 7.826554 8.928638 8.928152 7.816279 6.534876 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395956 2.380279 2.723385 2.395500 1.384939 32 H 5.626324 5.611822 6.434450 7.199666 7.211731 33 H 3.139081 3.651106 4.059726 4.058429 3.592999 34 H 3.193685 3.609096 4.993778 5.875526 5.632160 35 H 2.761126 4.038796 4.995883 5.052050 4.099011 36 H 7.294961 8.307921 9.595263 10.023950 9.208585 37 H 8.336549 9.142963 10.512602 11.160018 10.517956 38 H 10.052542 10.629938 12.015197 12.846590 12.382722 39 H 8.139586 8.173556 9.456770 10.591354 10.572969 40 H 5.885272 6.113547 7.452913 8.462769 8.305568 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411440 3.870182 3.380227 2.164331 1.084429 44 H 2.738362 3.986808 4.924685 4.980568 4.046573 45 H 3.459715 4.486825 5.711446 6.134234 5.429871 46 H 3.321291 3.651944 4.734077 5.439956 5.222886 47 H 4.004645 4.723695 5.636628 5.958195 5.404402 48 H 2.663038 3.187347 3.924798 4.234171 3.847350 31 32 33 34 35 31 C 0.000000 32 H 6.474751 0.000000 33 H 3.096633 4.161173 0.000000 34 H 4.431781 5.006259 4.955042 0.000000 35 H 2.827930 7.117712 4.774113 3.479570 0.000000 36 H 7.848881 8.734544 8.544539 5.221372 5.204330 37 H 9.140958 8.379682 9.278495 5.636675 6.814512 38 H 11.036726 9.124290 10.903872 7.024783 8.939327 39 H 9.433579 7.367197 9.477048 5.013429 8.079075 40 H 7.116473 6.442414 7.555911 2.745136 5.623860 41 H 3.368759 5.269182 4.209884 3.169421 4.519594 42 H 3.389588 7.981390 4.825444 6.929591 6.059130 43 H 2.135596 8.002045 4.102808 6.553201 4.570975 44 H 2.802975 5.152988 2.684247 3.639717 2.561262 45 H 4.102919 4.594119 3.789916 2.552692 3.023434 46 H 4.246932 7.399140 6.235495 2.645296 3.062039 47 H 4.425973 8.583120 6.822661 3.878726 2.513590 48 H 3.064511 7.871971 5.722023 3.742024 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306225 0.000000 38 H 4.708670 2.457352 0.000000 39 H 6.300854 4.958543 4.304358 0.000000 40 H 4.762390 4.299320 4.957737 2.473260 0.000000 41 H 8.205808 8.805923 10.089085 7.325650 5.423825 42 H 11.086978 12.243198 13.918280 11.567053 9.481668 43 H 9.720083 11.164971 13.133969 11.536906 9.226414 44 H 6.026949 7.105346 9.057752 8.292702 6.097767 45 H 4.824257 5.524359 7.339448 6.662743 4.587124 46 H 5.804903 6.869973 8.446132 6.371988 4.036512 47 H 5.371490 6.958551 8.857930 7.541275 5.154908 48 H 6.700659 8.106385 9.918050 8.081858 5.697039 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953017 2.522812 0.000000 44 H 4.472759 5.980393 4.525141 0.000000 45 H 4.562843 7.193157 6.080592 1.772827 0.000000 46 H 3.490849 6.395495 6.058332 4.762408 4.401568 47 H 4.892009 6.872571 5.984578 4.908076 4.821359 48 H 3.550088 5.131424 4.545186 4.413757 4.734834 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305668 0.0724291 0.0656208 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9869516016 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= -0.000020 -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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 629. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3159 1609. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 629. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 3506 3358. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 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 -0.000000069 0.000000015 -0.000000037 2 9 0.000000199 0.000000699 0.000000395 3 9 0.000000111 0.000000859 0.000000175 4 8 0.000000012 0.000000103 -0.000000103 5 7 0.000000042 0.000000042 0.000000507 6 7 0.000000318 -0.000000296 0.000000513 7 7 0.000000287 -0.000000060 0.000000803 8 7 -0.000000083 -0.000000117 -0.000000261 9 7 -0.000000429 -0.000001498 -0.000000789 10 6 0.000000281 -0.000000244 0.000000574 11 6 0.000000391 0.000000119 0.000000696 12 6 0.000000293 0.000000058 0.000000307 13 6 0.000000122 0.000000373 0.000000169 14 6 0.000000004 0.000000269 -0.000000045 15 6 -0.000000129 0.000000528 -0.000000252 16 6 -0.000000090 0.000000104 -0.000000200 17 6 -0.000000102 -0.000000201 -0.000000363 18 6 -0.000000219 -0.000000418 -0.000000047 19 6 -0.000000264 -0.000001378 -0.000000603 20 6 -0.000000217 -0.000000557 -0.000000392 21 6 -0.000000252 -0.000000782 -0.000000526 22 6 -0.000000299 -0.000001029 -0.000000497 23 6 -0.000000356 -0.000001049 -0.000000533 24 6 -0.000000338 -0.000000806 -0.000000715 25 6 -0.000000262 -0.000000590 -0.000000470 26 6 0.000000158 0.000000511 0.000000190 27 6 0.000000127 0.000000552 0.000000133 28 6 0.000000088 0.000000834 0.000000217 29 6 0.000000243 0.000000998 0.000000377 30 6 0.000000254 0.000000949 0.000000441 31 6 0.000000137 0.000000776 0.000000284 32 1 0.000000268 -0.000000435 0.000000649 33 1 0.000000357 0.000000342 0.000000776 34 1 -0.000000063 -0.000000042 -0.000000026 35 1 0.000000060 0.000000487 0.000000060 36 1 -0.000000110 -0.000000399 -0.000000302 37 1 -0.000000168 -0.000000804 -0.000000337 38 1 -0.000000278 -0.000001230 -0.000000493 39 1 -0.000000312 -0.000000857 -0.000000627 40 1 -0.000000238 -0.000000423 -0.000000462 41 1 0.000000028 0.000000436 0.000000061 42 1 0.000000252 0.000001186 0.000000441 43 1 0.000000286 0.000001112 0.000000541 44 1 0.000000229 0.000000223 0.000000449 45 1 0.000000098 -0.000000046 0.000000337 46 1 -0.000000143 0.000000420 -0.000000382 47 1 -0.000000157 0.000000555 -0.000000402 48 1 -0.000000066 0.000000713 -0.000000229 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001498 RMS 0.000000480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000140 RMS 0.000000034 Search for a local minimum. Step number 122 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 122 DE= -1.18D-11 DEPred=-9.03D-12 R= 1.31D+00 Trust test= 1.31D+00 RLast= 6.47D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 ITU= -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00208 0.00314 0.00342 0.00420 0.00693 Eigenvalues --- 0.00849 0.00956 0.01331 0.01483 0.01655 Eigenvalues --- 0.01805 0.01915 0.02037 0.02072 0.02078 Eigenvalues --- 0.02139 0.02150 0.02169 0.02184 0.02194 Eigenvalues --- 0.02203 0.02211 0.02219 0.02236 0.02242 Eigenvalues --- 0.02261 0.02269 0.02286 0.02295 0.02405 Eigenvalues --- 0.02449 0.02500 0.03199 0.04546 0.04780 Eigenvalues --- 0.04888 0.05064 0.05448 0.05546 0.05598 Eigenvalues --- 0.05845 0.05929 0.06537 0.06701 0.07449 Eigenvalues --- 0.07472 0.08510 0.08659 0.09840 0.12720 Eigenvalues --- 0.14921 0.15364 0.15819 0.15903 0.15961 Eigenvalues --- 0.15993 0.16001 0.16002 0.16010 0.16019 Eigenvalues --- 0.16028 0.16098 0.16137 0.16943 0.18126 Eigenvalues --- 0.19091 0.19489 0.20764 0.21668 0.22109 Eigenvalues --- 0.22191 0.22859 0.23070 0.23505 0.23795 Eigenvalues --- 0.24234 0.24562 0.24804 0.24900 0.25010 Eigenvalues --- 0.25114 0.25378 0.25755 0.26233 0.26706 Eigenvalues --- 0.27493 0.28591 0.29548 0.29970 0.30756 Eigenvalues --- 0.32719 0.33564 0.34462 0.34500 0.34552 Eigenvalues --- 0.34685 0.34731 0.34786 0.35066 0.35349 Eigenvalues --- 0.35419 0.35446 0.35482 0.35496 0.35556 Eigenvalues --- 0.35679 0.35915 0.35996 0.36440 0.37006 Eigenvalues --- 0.39749 0.40964 0.41539 0.42242 0.42531 Eigenvalues --- 0.42975 0.44035 0.45490 0.45689 0.46795 Eigenvalues --- 0.46915 0.46964 0.47452 0.47718 0.47839 Eigenvalues --- 0.48076 0.48761 0.49269 0.51544 0.51823 Eigenvalues --- 0.52971 0.54203 0.54352 0.56791 0.59576 Eigenvalues --- 0.62415 0.68012 1.26607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-2.12458646D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08477188D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001778 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 0.00000 0.00000 0.00000 0.00000 3.27903 R2 3.23777 -0.00000 0.00000 -0.00000 -0.00000 3.23777 R3 2.55707 0.00000 0.00000 0.00000 0.00000 2.55707 R4 2.53667 -0.00000 0.00000 0.00000 0.00000 2.53667 R5 2.64916 0.00000 0.00000 -0.00000 -0.00000 2.64916 R6 1.84578 0.00000 0.00000 0.00000 0.00000 1.84578 R7 2.54818 0.00000 0.00000 0.00000 0.00000 2.54818 R8 2.54156 -0.00000 0.00000 0.00000 0.00000 2.54156 R9 2.72919 -0.00000 0.00000 -0.00000 -0.00000 2.72919 R10 2.49586 -0.00000 0.00000 -0.00000 -0.00000 2.49586 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49618 -0.00000 0.00000 -0.00000 -0.00000 2.49618 R13 2.46433 0.00000 0.00000 -0.00000 -0.00000 2.46433 R14 2.60306 0.00000 0.00000 0.00000 0.00000 2.60306 R15 2.19649 -0.00000 0.00000 -0.00000 -0.00000 2.19649 R16 2.04433 -0.00000 0.00000 -0.00000 -0.00000 2.04433 R17 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R18 2.93360 -0.00000 0.00000 -0.00000 -0.00000 2.93360 R19 2.06229 0.00000 0.00000 0.00000 0.00000 2.06229 R20 2.06255 0.00000 0.00000 0.00000 0.00000 2.06255 R21 2.95554 0.00000 0.00000 0.00000 0.00000 2.95554 R22 2.87914 0.00000 0.00000 0.00000 0.00000 2.87914 R23 2.89676 -0.00000 0.00000 -0.00000 -0.00000 2.89676 R24 2.84058 0.00000 0.00000 -0.00000 -0.00000 2.84058 R25 2.06661 0.00000 0.00000 -0.00000 -0.00000 2.06661 R26 2.06442 0.00000 0.00000 -0.00000 -0.00000 2.06442 R27 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59095 -0.00000 0.00000 -0.00000 -0.00000 2.59094 R30 2.04201 -0.00000 0.00000 0.00000 0.00000 2.04201 R31 2.77577 -0.00000 0.00000 -0.00000 -0.00000 2.77577 R32 2.70034 0.00000 0.00000 0.00000 0.00000 2.70034 R33 2.64985 -0.00000 0.00000 -0.00000 -0.00000 2.64985 R34 2.64868 -0.00000 0.00000 0.00000 0.00000 2.64868 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05052 -0.00000 0.00000 0.00000 0.00000 2.05052 R37 2.64918 0.00000 0.00000 -0.00000 -0.00000 2.64918 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64725 0.00000 0.00000 0.00000 0.00000 2.64725 R40 2.61851 -0.00000 0.00000 -0.00000 -0.00000 2.61851 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 2.63625 0.00000 0.00000 -0.00000 -0.00000 2.63625 R44 2.63798 0.00000 0.00000 0.00000 0.00000 2.63798 R45 2.61936 0.00000 0.00000 0.00000 0.00000 2.61936 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61876 -0.00000 0.00000 -0.00000 -0.00000 2.61876 R48 2.62818 -0.00000 0.00000 0.00000 0.00000 2.62818 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61715 -0.00000 0.00000 -0.00000 -0.00000 2.61715 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56465 0.00000 0.00000 -0.00000 -0.00000 1.56465 A2 1.85758 -0.00000 0.00000 0.00000 0.00000 1.85758 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.11036 0.00000 0.00000 0.00000 0.00000 2.11036 A5 2.25826 -0.00000 0.00000 -0.00000 -0.00000 2.25826 A6 1.78747 -0.00000 0.00000 -0.00000 -0.00000 1.78747 A7 1.78454 0.00000 0.00000 -0.00000 -0.00000 1.78454 A8 1.96018 0.00000 0.00000 -0.00000 -0.00000 1.96018 A9 2.01053 0.00000 0.00000 0.00000 0.00000 2.01053 A10 2.12142 -0.00000 0.00000 -0.00000 -0.00000 2.12142 A11 2.15121 -0.00000 0.00000 -0.00000 -0.00000 2.15121 A12 1.92827 0.00000 0.00000 0.00000 0.00000 1.92827 A13 2.14580 -0.00000 0.00000 0.00000 0.00000 2.14580 A14 2.20906 -0.00000 0.00000 -0.00000 -0.00000 2.20906 A15 1.96613 0.00000 0.00000 0.00000 0.00000 1.96613 A16 1.90001 -0.00000 0.00000 -0.00000 -0.00000 1.90001 A17 1.85811 -0.00000 0.00000 0.00000 0.00000 1.85811 A18 1.92877 -0.00000 0.00000 -0.00000 -0.00000 1.92877 A19 1.91261 -0.00000 0.00000 0.00000 0.00000 1.91261 A20 1.89580 0.00000 0.00000 -0.00000 -0.00000 1.89580 A21 1.91772 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-0.00000 -0.00000 0.01441 D103 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D104 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D105 -0.01260 -0.00000 0.00000 0.00000 0.00000 -0.01260 D106 3.12607 -0.00000 0.00000 -0.00000 -0.00000 3.12606 D107 -3.13848 -0.00000 0.00000 0.00000 0.00000 -3.13848 D108 0.00019 -0.00000 0.00000 0.00000 0.00000 0.00019 D109 3.14106 -0.00000 0.00000 -0.00000 -0.00000 3.14106 D110 -0.00037 -0.00000 0.00000 -0.00000 -0.00000 -0.00037 D111 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D112 -3.14090 0.00000 0.00000 0.00000 0.00000 -3.14090 D113 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14117 D114 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D115 0.00026 -0.00000 0.00000 -0.00000 -0.00000 0.00026 D116 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D117 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D120 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D121 3.13842 -0.00000 0.00000 -0.00000 -0.00000 3.13842 D122 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D123 -0.00389 0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14058 0.00000 0.00000 0.00000 0.00000 3.14058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000104 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-7.580367D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963929 7.975235 6.692538 2 9 0 -2.001262 10.812193 2.800646 3 9 0 2.380794 9.369815 -0.041608 4 8 0 1.081695 8.427954 4.472778 5 7 0 1.113059 11.199952 5.092891 6 7 0 2.115476 10.928001 5.952825 7 7 0 2.702486 12.609298 4.559578 8 7 0 -0.488442 7.381186 6.490047 9 7 0 3.763520 4.213864 11.973990 10 6 0 3.041951 11.797874 5.593175 11 6 0 1.480421 12.199219 4.271086 12 6 0 -0.110829 10.433497 5.113689 13 6 0 -0.055746 9.193709 4.181044 14 6 0 -1.351871 8.340591 4.376921 15 6 0 -1.362348 7.116074 3.454839 16 6 0 -1.474214 7.892839 5.806629 17 6 0 -2.183560 7.277739 8.049043 18 6 0 -0.863940 7.032997 7.768803 19 6 0 2.979739 4.694531 11.262891 20 6 0 0.123597 6.439555 8.679948 21 6 0 -0.114767 6.363664 10.059696 22 6 0 0.815698 5.790175 10.909671 23 6 0 2.015252 5.284743 10.389202 24 6 0 2.268870 5.362420 9.013680 25 6 0 1.328757 5.935251 8.172199 26 6 0 0.065415 9.648017 2.731833 27 6 0 1.181929 9.294130 1.974005 28 6 0 1.294469 9.726224 0.661789 29 6 0 0.328220 10.510803 0.052516 30 6 0 -0.790361 10.871021 0.796339 31 6 0 -0.900856 10.438656 2.107409 32 1 0 3.995475 11.851802 6.101309 33 1 0 0.834182 12.593237 3.499029 34 1 0 0.907117 7.988419 5.327388 35 1 0 -2.211776 8.973380 4.140052 36 1 0 -2.733602 7.070144 8.955699 37 1 0 -1.028466 6.771479 10.479523 38 1 0 0.624291 5.738297 11.976024 39 1 0 3.197546 4.971598 8.611796 40 1 0 1.519895 5.989471 7.106325 41 1 0 1.956955 8.682332 2.418513 42 1 0 0.450738 10.829930 -0.976323 43 1 0 -1.578963 11.482782 0.372261 44 1 0 -0.940223 11.085494 4.834445 45 1 0 -0.254946 10.108838 6.145724 46 1 0 -0.479318 6.499204 3.636941 47 1 0 -2.254898 6.511466 3.634824 48 1 0 -1.362588 7.423912 2.406344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911403 0.000000 3 F 8.709743 5.418604 0.000000 4 O 4.636741 4.240901 4.791078 0.000000 5 N 5.438704 3.886353 5.596394 2.840686 0.000000 6 N 5.921686 5.186249 6.199319 3.083745 1.348438 7 N 7.624455 5.333730 5.636367 4.485324 2.190196 8 N 2.553808 5.260429 7.406056 2.762323 4.370334 9 N 9.343459 12.685460 13.148017 9.012154 10.157750 10 C 7.203594 5.848400 6.171172 4.056384 2.080486 11 C 6.592247 4.025935 5.235983 3.797644 1.344936 12 C 4.083625 3.011198 5.823803 2.419728 1.444226 13 C 4.031105 2.882711 4.878374 1.401878 2.494510 14 C 2.845048 3.002527 5.874987 2.437019 3.842451 15 C 3.712939 3.807555 5.596034 2.954755 5.048654 16 C 1.735187 4.223310 7.158521 2.932265 4.259155 17 C 1.713355 6.330188 9.522014 4.977405 5.915259 18 C 2.540889 6.344952 8.774482 4.073719 5.332218 19 C 8.184030 11.569173 12.247804 7.977886 9.158269 20 C 3.980067 7.628970 9.473483 4.750996 6.042134 21 C 4.696024 8.720211 10.830563 6.075070 7.040340 22 C 6.069950 9.945462 11.627289 6.961482 7.949153 23 C 6.759905 10.211330 11.208176 6.764272 7.990904 24 C 6.292591 9.302465 9.903029 5.605951 7.126378 25 C 4.977760 7.982930 8.964911 4.467698 6.102929 26 C 5.259497 2.373014 3.623582 2.356324 3.013412 27 C 6.418113 3.622230 2.346423 2.646539 3.655728 28 C 7.587480 4.076257 1.342347 4.031676 4.673269 29 C 7.833086 3.615181 2.350270 4.944157 5.147453 30 C 6.919186 2.342432 3.607214 4.794723 4.710792 31 C 5.598939 1.353145 4.065700 3.683530 3.680832 32 H 7.988156 6.923584 6.819302 4.781732 3.122521 33 H 6.778649 3.420468 5.031755 4.284743 2.135278 34 H 4.104730 4.776693 5.736383 0.976743 3.226661 35 H 2.842043 2.284636 6.223756 3.354869 4.113399 36 H 2.448293 7.240437 10.601748 6.041252 6.839108 37 H 4.419990 8.731487 11.360836 6.578578 7.294745 38 H 6.767159 10.808585 12.676620 7.983870 8.800346 39 H 7.118227 9.742156 9.741293 5.792641 7.451185 40 H 4.921296 7.361797 7.953666 3.615769 5.600762 41 H 6.556095 4.511077 2.589298 2.247397 3.768669 42 H 8.866829 4.503122 2.594367 5.988346 6.116449 43 H 7.359817 2.554423 4.507282 5.764140 5.441628 44 H 4.149892 2.310159 6.143989 3.358791 2.072646 45 H 3.491397 3.838473 6.765822 2.722265 2.042161 46 H 4.205786 4.649471 5.472876 2.618294 5.172280 47 H 3.463374 4.388216 6.570840 3.938013 5.954074 48 H 4.608656 3.470421 4.877695 3.354515 5.254031 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432708 6.421985 0.000000 9 N 9.167885 11.250894 7.627892 0.000000 10 C 1.320751 1.357191 5.724962 9.937438 0.000000 11 C 2.201712 1.320921 5.658061 11.327540 2.085035 12 C 2.430045 3.599429 3.369504 10.037836 3.468639 13 C 3.295631 4.406516 2.967146 10.005781 4.286201 14 C 4.604417 5.890078 2.476140 10.045524 5.721691 15 C 5.732887 6.922343 3.169619 10.357282 6.774185 16 C 4.703133 6.422223 1.304069 8.888479 5.974162 17 C 6.016665 8.029654 2.305341 7.756307 7.332727 18 C 5.229317 7.356199 1.377481 6.858899 6.534019 19 C 8.234070 10.375684 6.482780 1.162331 9.088841 20 C 5.617022 7.854543 2.461083 5.390125 6.837875 21 C 6.532500 8.786135 3.730600 4.829831 7.710079 22 C 7.256515 9.507055 4.874954 3.508159 8.325490 23 C 7.178987 9.386475 5.085958 2.591288 8.153334 24 C 6.353587 8.517294 4.248166 3.509500 7.328887 25 C 5.520155 7.712397 2.867504 4.831652 6.629989 26 C 4.026897 4.366231 4.423737 11.341228 4.654990 27 C 4.401370 4.470751 5.181132 11.509709 4.777741 28 C 5.487566 5.048503 6.530434 12.823737 5.627077 29 C 6.179157 5.509484 7.204390 13.913097 6.302363 30 C 5.919163 5.420660 6.684939 13.783884 6.209292 31 C 4.911715 4.869177 5.359638 12.563990 5.435417 32 H 2.099964 2.150013 6.343740 9.637441 1.081812 33 H 3.230455 2.148390 6.153129 12.272728 3.145201 34 H 3.239205 5.016513 1.915226 8.159879 4.374941 35 H 5.082500 6.127469 3.320759 10.942017 6.139298 36 H 6.885773 8.919594 3.349169 7.712393 8.186270 37 H 6.903046 9.112952 4.071768 5.633644 8.106130 38 H 8.089227 10.321493 5.833798 3.489793 9.127120 39 H 6.612090 8.660255 4.888194 3.492683 7.465542 40 H 5.106306 7.190726 2.519938 5.646308 6.192239 41 H 4.190409 4.534428 4.924463 10.702244 4.578460 42 H 7.126996 6.235600 8.277836 14.915008 7.128085 43 H 6.715606 6.093723 7.445779 14.696238 6.979260 44 H 3.257741 3.958139 4.082526 10.968938 4.115929 45 H 2.515381 4.185040 2.759196 9.212354 3.745355 46 H 5.631210 6.950423 2.986333 9.629685 6.655982 47 H 6.631673 7.912925 3.468296 10.537647 7.735494 48 H 6.078907 6.931772 4.176432 11.319066 6.977636 11 12 13 14 15 11 C 0.000000 12 C 2.521871 0.000000 13 C 3.376538 1.552397 0.000000 14 C 4.787701 2.542295 1.564006 0.000000 15 C 5.880983 3.914509 2.559521 1.532902 0.000000 16 C 5.443590 2.965456 2.519294 1.503169 2.479273 17 C 7.205462 4.782398 4.812478 3.912269 4.669823 18 C 6.664826 4.379522 4.265427 3.667799 4.343456 19 C 10.365985 8.961029 8.922406 8.914774 9.256526 20 C 7.379212 5.359546 5.278035 4.930212 5.474256 21 C 8.372953 6.405197 6.524659 6.142687 6.763632 22 C 9.251406 7.484137 7.590644 7.340286 7.878859 23 C 9.248100 7.672087 7.623009 7.538119 7.927632 24 C 8.357971 6.825594 6.590674 6.593846 6.867443 25 C 7.380988 5.626821 5.335139 5.232166 5.557867 26 C 3.298511 2.514215 1.523577 2.534634 2.995326 27 C 3.715538 3.581480 2.532380 3.619859 3.661986 28 C 4.379190 4.721706 3.806811 4.767105 4.655393 29 C 4.687712 5.080768 4.350507 5.121816 5.094900 30 C 4.358260 4.392346 3.848281 4.420287 4.636207 31 C 3.667637 3.108357 2.562043 3.123455 3.614981 32 H 3.129842 4.455190 5.212031 6.625422 7.624775 33 H 1.081178 2.857385 3.579652 4.861534 5.901356 34 H 4.378960 2.657120 1.921961 2.475972 3.068860 35 H 4.904644 2.737497 2.167646 1.093602 2.154212 36 H 8.124716 5.740394 5.871777 4.948579 5.669384 37 H 8.619720 6.560839 6.817934 6.309395 7.041053 38 H 10.091707 8.347272 8.553597 8.271851 8.857517 39 H 8.603998 7.281101 6.931211 7.069757 7.210105 40 H 6.826500 5.136071 4.615956 4.607000 4.786430 41 H 4.003449 3.821817 2.723782 3.860113 3.813779 42 H 5.520009 6.128684 5.434352 6.172797 6.059307 43 H 5.007390 5.073219 4.697539 5.095315 5.349518 44 H 2.723468 1.091316 2.188169 2.813054 4.223482 45 H 3.300827 1.091453 2.176489 2.731044 4.174187 46 H 6.060767 4.218439 2.781334 2.167862 1.092443 47 H 6.834323 4.708121 3.511275 2.170684 1.092973 48 H 5.862041 4.237242 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735481 6.607681 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719645 3.026245 2.501490 3.716134 1.402242 22 C 5.975444 4.403588 3.772379 2.451178 2.423296 23 C 6.322856 5.203691 4.267625 1.428957 2.798838 24 C 5.540657 4.941974 3.762319 2.451604 2.423591 25 C 4.157490 3.762156 2.485095 3.717191 1.401621 26 C 3.860761 6.240900 5.750921 10.286362 6.758526 27 C 4.869057 7.231766 6.548129 10.520068 7.364668 28 C 6.123421 8.524277 7.900750 11.855018 8.744370 29 C 6.573608 8.983662 8.547366 12.904731 9.541986 30 C 5.868580 8.213063 7.959341 12.724441 9.089802 31 C 4.527047 6.851258 6.606910 11.483764 7.761480 32 H 6.758530 7.930712 7.043815 8.882577 7.136752 33 H 5.722539 7.619968 7.213242 11.281424 8.075559 34 H 2.430956 4.179086 3.163856 7.097581 3.775254 35 H 2.118737 4.261010 4.330079 9.797715 5.699552 36 H 3.489918 1.080586 2.214890 6.603707 2.938924 37 H 4.826187 2.738207 2.728271 4.581821 2.162382 38 H 6.863469 5.067059 4.646696 2.673227 3.406842 39 H 6.182875 5.881435 4.632026 2.674418 3.407154 40 H 3.778453 4.032857 2.685236 4.591847 2.151397 41 H 4.886262 7.128788 6.269240 9.755597 6.899045 42 H 7.638088 10.050613 9.624049 13.922548 10.612539 43 H 6.513910 8.773877 8.661448 13.618662 9.866636 44 H 3.379843 5.136003 5.003900 9.876003 6.124080 45 H 2.551911 3.918839 3.530731 8.121780 4.475402 46 H 2.763979 4.793455 4.183916 8.566040 5.079270 47 H 2.689683 4.480803 4.392783 9.428154 5.578144 48 H 3.434282 5.703983 5.399763 10.234440 6.521949 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426822 1.400862 0.000000 25 C 2.414528 2.788912 2.410298 1.385655 0.000000 26 C 8.032248 9.073196 9.026367 7.917269 6.706582 27 C 8.697554 9.605100 9.358693 8.136142 7.051328 28 C 10.080348 10.988211 10.717688 9.473454 8.413020 29 C 10.841524 11.849041 11.704907 10.515438 9.373686 30 C 10.323879 11.431269 11.449934 10.355109 9.124462 31 C 8.970081 10.101225 10.181089 9.138485 7.876135 32 H 7.917233 8.365085 8.089102 7.319505 6.812161 33 H 9.096726 10.059801 10.113530 9.206216 8.149349 34 H 5.106742 6.000210 5.844637 4.726414 3.533586 35 H 6.800753 8.070076 8.397957 7.541053 6.166345 36 H 2.928518 4.248984 5.272021 5.286248 4.290061 37 H 1.085087 2.132821 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158353 3.409018 3.873519 39 H 3.873716 3.409324 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394010 2.142933 1.084233 41 H 8.249602 9.042500 8.664808 7.390219 6.406715 42 H 11.918936 12.915463 12.742525 11.532538 10.412697 43 H 11.054213 12.213811 12.315566 11.266711 10.003448 44 H 7.090861 8.248153 8.557971 7.779323 6.543232 45 H 5.418963 6.518613 6.814161 6.092890 4.902402 46 H 6.434520 7.421077 7.300056 6.144440 4.914849 47 H 6.773550 7.929200 8.084593 7.121578 5.810540 48 H 7.826556 8.928639 8.928151 7.816274 6.534871 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395957 2.380279 2.723385 2.395500 1.384939 32 H 5.626314 5.611806 6.434430 7.199648 7.211717 33 H 3.139094 3.651128 4.059748 4.058445 3.593008 34 H 3.193686 3.609097 4.993778 5.875527 5.632160 35 H 2.761126 4.038796 4.995883 5.052049 4.099010 36 H 7.294959 8.307921 9.595262 10.023949 9.208584 37 H 8.336531 9.142946 10.512585 11.160001 10.517937 38 H 10.052527 10.629924 12.015183 12.846576 12.382708 39 H 8.139600 8.173571 9.456785 10.591368 10.572982 40 H 5.885290 6.113566 7.452931 8.462786 8.305584 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411441 3.870182 3.380227 2.164331 1.084430 44 H 2.738362 3.986807 4.924685 4.980568 4.046574 45 H 3.459716 4.486824 5.711446 6.134234 5.429872 46 H 3.321291 3.651946 4.734080 5.439958 5.222887 47 H 4.004647 4.723697 5.636631 5.958198 5.404404 48 H 2.663039 3.187350 3.924801 4.234174 3.847352 31 32 33 34 35 31 C 0.000000 32 H 6.474741 0.000000 33 H 3.096640 4.161173 0.000000 34 H 4.431781 5.006260 4.955054 0.000000 35 H 2.827929 7.117711 4.774111 3.479570 0.000000 36 H 7.848879 8.734545 8.544523 5.221370 5.204331 37 H 9.140939 8.379643 9.278449 5.636659 6.814506 38 H 11.036711 9.124259 10.903838 7.024770 8.939323 39 H 9.433592 7.367254 9.477090 5.013443 8.079079 40 H 7.116490 6.442474 7.555958 2.745160 5.623865 41 H 3.368759 5.269164 4.209906 3.169421 4.519594 42 H 3.389588 7.981369 4.825459 6.929591 6.059130 43 H 2.135596 8.002033 4.102811 6.553201 4.570974 44 H 2.802976 5.152989 2.684239 3.639716 2.561260 45 H 4.102921 4.594124 3.789912 2.552692 3.023436 46 H 4.246933 7.399134 6.235506 2.645293 3.062039 47 H 4.425974 8.583117 6.822668 3.878724 2.513591 48 H 3.064513 7.871964 5.722034 3.742022 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306238 0.000000 38 H 4.708676 2.457353 0.000000 39 H 6.300848 4.958543 4.304358 0.000000 40 H 4.762382 4.299319 4.957738 2.473261 0.000000 41 H 8.205808 8.805907 10.089071 7.325665 5.423846 42 H 11.086978 12.243181 13.918266 11.567066 9.481684 43 H 9.720081 11.164953 13.133954 11.536918 9.226429 44 H 6.026938 7.105310 9.057724 8.292722 6.097792 45 H 4.824247 5.524321 7.339420 6.662765 4.587155 46 H 5.804908 6.869980 8.446137 6.371977 4.036497 47 H 5.371498 6.958567 8.857942 7.541258 5.154887 48 H 6.700663 8.106389 9.918053 8.081850 5.697030 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953018 2.522813 0.000000 44 H 4.472757 5.980394 4.525142 0.000000 45 H 4.562842 7.193157 6.080593 1.772827 0.000000 46 H 3.490851 6.395498 6.058334 4.762405 4.401566 47 H 4.892011 6.872574 5.984579 4.908074 4.821360 48 H 3.550090 5.131427 4.545188 4.413757 4.734835 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305668 0.0724291 0.0656209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9870403186 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= 0.000019 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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 913. Iteration 1 A*A^-1 deviation from orthogonality is 2.82D-15 for 2745 2728. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 766. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 1397 612. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 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 -0.000000100 0.000000103 -0.000000229 2 9 0.000000238 0.000000692 0.000000413 3 9 0.000000131 0.000000837 0.000000162 4 8 -0.000000032 0.000000122 0.000000096 5 7 0.000000446 -0.000000047 0.000000547 6 7 0.000000068 -0.000000163 0.000000363 7 7 0.000000466 0.000000028 0.000000734 8 7 -0.000000215 -0.000000097 -0.000000180 9 7 -0.000000450 -0.000001490 -0.000000799 10 6 0.000000260 -0.000000324 0.000000730 11 6 0.000000186 0.000000082 0.000000691 12 6 0.000000078 0.000000159 0.000000402 13 6 0.000000010 0.000000192 0.000000070 14 6 -0.000000036 0.000000423 -0.000000034 15 6 -0.000000083 0.000000512 -0.000000297 16 6 0.000000095 0.000000033 -0.000000028 17 6 -0.000000144 -0.000000329 -0.000000135 18 6 -0.000000004 -0.000000247 -0.000000579 19 6 -0.000000296 -0.000001352 -0.000000614 20 6 -0.000000202 -0.000000603 -0.000000384 21 6 -0.000000207 -0.000000842 -0.000000332 22 6 -0.000000350 -0.000001043 -0.000000479 23 6 -0.000000331 -0.000001042 -0.000000684 24 6 -0.000000262 -0.000000826 -0.000000566 25 6 -0.000000251 -0.000000574 -0.000000493 26 6 0.000000090 0.000000549 0.000000209 27 6 0.000000036 0.000000603 0.000000188 28 6 0.000000191 0.000000783 0.000000257 29 6 0.000000182 0.000001022 0.000000350 30 6 0.000000207 0.000000982 0.000000434 31 6 0.000000260 0.000000672 0.000000417 32 1 0.000000303 -0.000000422 0.000000649 33 1 0.000000373 0.000000314 0.000000739 34 1 -0.000000016 0.000000005 -0.000000184 35 1 0.000000044 0.000000439 0.000000066 36 1 -0.000000202 -0.000000384 -0.000000265 37 1 -0.000000207 -0.000000838 -0.000000334 38 1 -0.000000295 -0.000001257 -0.000000513 39 1 -0.000000320 -0.000000816 -0.000000643 40 1 -0.000000221 -0.000000392 -0.000000442 41 1 0.000000045 0.000000422 0.000000021 42 1 0.000000246 0.000001192 0.000000413 43 1 0.000000298 0.000001113 0.000000529 44 1 0.000000227 0.000000222 0.000000484 45 1 0.000000157 -0.000000092 0.000000233 46 1 -0.000000179 0.000000402 -0.000000386 47 1 -0.000000158 0.000000566 -0.000000391 48 1 -0.000000075 0.000000709 -0.000000208 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001490 RMS 0.000000481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000142 RMS 0.000000039 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= 2.27D-12 DEPred=-7.58D-12 R=-3.00D-01 Trust test=-3.00D-01 RLast= 5.90D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 ITU= -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00208 0.00314 0.00342 0.00420 0.00693 Eigenvalues --- 0.00849 0.00956 0.01331 0.01483 0.01655 Eigenvalues --- 0.01805 0.01915 0.02037 0.02072 0.02078 Eigenvalues --- 0.02139 0.02150 0.02169 0.02184 0.02194 Eigenvalues --- 0.02203 0.02211 0.02219 0.02236 0.02242 Eigenvalues --- 0.02261 0.02269 0.02286 0.02295 0.02405 Eigenvalues --- 0.02449 0.02500 0.03199 0.04546 0.04780 Eigenvalues --- 0.04888 0.05064 0.05448 0.05546 0.05598 Eigenvalues --- 0.05845 0.05929 0.06537 0.06701 0.07449 Eigenvalues --- 0.07472 0.08510 0.08659 0.09840 0.12720 Eigenvalues --- 0.14921 0.15364 0.15819 0.15903 0.15961 Eigenvalues --- 0.15993 0.16001 0.16002 0.16010 0.16019 Eigenvalues --- 0.16028 0.16098 0.16137 0.16943 0.18126 Eigenvalues --- 0.19091 0.19489 0.20764 0.21668 0.22109 Eigenvalues --- 0.22191 0.22859 0.23070 0.23505 0.23795 Eigenvalues --- 0.24234 0.24562 0.24804 0.24900 0.25010 Eigenvalues --- 0.25114 0.25378 0.25755 0.26233 0.26706 Eigenvalues --- 0.27493 0.28591 0.29548 0.29970 0.30756 Eigenvalues --- 0.32719 0.33564 0.34462 0.34500 0.34552 Eigenvalues --- 0.34685 0.34731 0.34786 0.35066 0.35349 Eigenvalues --- 0.35419 0.35446 0.35482 0.35496 0.35556 Eigenvalues --- 0.35679 0.35915 0.35996 0.36440 0.37006 Eigenvalues --- 0.39749 0.40964 0.41539 0.42242 0.42531 Eigenvalues --- 0.42975 0.44035 0.45490 0.45689 0.46795 Eigenvalues --- 0.46915 0.46964 0.47452 0.47718 0.47839 Eigenvalues --- 0.48076 0.48761 0.49269 0.51544 0.51823 Eigenvalues --- 0.52971 0.54203 0.54352 0.56791 0.59576 Eigenvalues --- 0.62415 0.68012 1.26607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-2.83625166D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08477192D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002081 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 -0.00000 0.00000 -0.00000 -0.00000 3.27903 R2 3.23777 0.00000 0.00000 0.00000 0.00000 3.23777 R3 2.55707 -0.00000 0.00000 -0.00000 -0.00000 2.55707 R4 2.53667 0.00000 0.00000 -0.00000 -0.00000 2.53667 R5 2.64916 -0.00000 0.00000 0.00000 0.00000 2.64916 R6 1.84578 -0.00000 0.00000 -0.00000 -0.00000 1.84578 R7 2.54818 -0.00000 0.00000 -0.00000 -0.00000 2.54818 R8 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R9 2.72919 0.00000 0.00000 0.00000 0.00000 2.72919 R10 2.49586 -0.00000 0.00000 0.00000 0.00000 2.49586 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49618 0.00000 0.00000 0.00000 0.00000 2.49618 R13 2.46433 -0.00000 0.00000 -0.00000 -0.00000 2.46433 R14 2.60306 -0.00000 0.00000 -0.00000 -0.00000 2.60306 R15 2.19649 -0.00000 0.00000 0.00000 0.00000 2.19649 R16 2.04433 0.00000 0.00000 0.00000 0.00000 2.04433 R17 2.04313 0.00000 0.00000 -0.00000 -0.00000 2.04313 R18 2.93360 0.00000 0.00000 0.00000 0.00000 2.93360 R19 2.06229 -0.00000 0.00000 -0.00000 -0.00000 2.06229 R20 2.06255 -0.00000 0.00000 -0.00000 -0.00000 2.06255 R21 2.95554 -0.00000 0.00000 -0.00000 -0.00000 2.95554 R22 2.87914 -0.00000 0.00000 -0.00000 -0.00000 2.87914 R23 2.89676 0.00000 0.00000 0.00000 0.00000 2.89676 R24 2.84058 -0.00000 0.00000 0.00000 0.00000 2.84058 R25 2.06661 -0.00000 0.00000 0.00000 0.00000 2.06661 R26 2.06442 -0.00000 0.00000 -0.00000 -0.00000 2.06442 R27 2.06542 -0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06500 -0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59094 0.00000 0.00000 0.00000 0.00000 2.59095 R30 2.04201 0.00000 0.00000 0.00000 0.00000 2.04201 R31 2.77577 0.00000 0.00000 0.00000 0.00000 2.77577 R32 2.70034 0.00000 0.00000 0.00000 0.00000 2.70034 R33 2.64985 0.00000 0.00000 0.00000 0.00000 2.64985 R34 2.64868 0.00000 0.00000 -0.00000 -0.00000 2.64868 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05052 0.00000 0.00000 -0.00000 -0.00000 2.05052 R37 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R38 2.04967 0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64725 0.00000 0.00000 -0.00000 -0.00000 2.64725 R40 2.61851 0.00000 0.00000 0.00000 0.00000 2.61851 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 2.63625 -0.00000 0.00000 -0.00000 -0.00000 2.63625 R44 2.63798 -0.00000 0.00000 -0.00000 -0.00000 2.63798 R45 2.61936 0.00000 0.00000 -0.00000 -0.00000 2.61936 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61876 0.00000 0.00000 0.00000 0.00000 2.61876 R48 2.62818 0.00000 0.00000 -0.00000 -0.00000 2.62818 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61715 0.00000 0.00000 0.00000 0.00000 2.61715 R51 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56465 -0.00000 0.00000 -0.00000 -0.00000 1.56465 A2 1.85758 0.00000 0.00000 -0.00000 -0.00000 1.85758 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.11036 -0.00000 0.00000 -0.00000 -0.00000 2.11036 A5 2.25826 0.00000 0.00000 0.00000 0.00000 2.25826 A6 1.78747 0.00000 0.00000 0.00000 0.00000 1.78747 A7 1.78454 -0.00000 0.00000 0.00000 0.00000 1.78454 A8 1.96018 -0.00000 0.00000 0.00000 0.00000 1.96018 A9 2.01053 -0.00000 0.00000 -0.00000 -0.00000 2.01053 A10 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A11 2.15121 -0.00000 0.00000 0.00000 0.00000 2.15121 A12 1.92827 -0.00000 0.00000 -0.00000 -0.00000 1.92827 A13 2.14580 0.00000 0.00000 0.00000 0.00000 2.14580 A14 2.20906 0.00000 0.00000 0.00000 0.00000 2.20906 A15 1.96613 -0.00000 0.00000 -0.00000 -0.00000 1.96613 A16 1.90001 0.00000 0.00000 0.00000 0.00000 1.90001 A17 1.85811 0.00000 0.00000 -0.00000 -0.00000 1.85811 A18 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A19 1.91261 0.00000 0.00000 -0.00000 -0.00000 1.91261 A20 1.89580 -0.00000 0.00000 0.00000 0.00000 1.89580 A21 1.91772 -0.00000 0.00000 -0.00000 -0.00000 1.91772 A22 1.92664 -0.00000 0.00000 0.00000 0.00000 1.92664 A23 1.87161 0.00000 0.00000 0.00000 0.00000 1.87161 A24 1.90814 0.00000 0.00000 0.00000 0.00000 1.90814 A25 1.91361 -0.00000 0.00000 0.00000 0.00000 1.91361 A26 1.92589 -0.00000 0.00000 -0.00000 -0.00000 1.92589 A27 1.94557 -0.00000 0.00000 0.00000 0.00000 1.94557 A28 1.92735 0.00000 0.00000 0.00000 0.00000 1.92735 A29 1.88481 0.00000 0.00000 0.00000 0.00000 1.88481 A30 1.91094 -0.00000 0.00000 -0.00000 -0.00000 1.91094 A31 1.90346 -0.00000 0.00000 -0.00000 -0.00000 1.90346 A32 1.89059 0.00000 0.00000 -0.00000 -0.00000 1.89059 A33 1.92333 0.00000 0.00000 0.00000 0.00000 1.92333 A34 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A35 1.93064 0.00000 0.00000 0.00000 0.00000 1.93064 A36 1.89681 -0.00000 0.00000 -0.00000 -0.00000 1.89681 A37 1.89567 -0.00000 0.00000 0.00000 0.00000 1.89567 A38 1.88984 0.00000 0.00000 -0.00000 -0.00000 1.88984 A39 1.98237 0.00000 0.00000 0.00000 0.00000 1.98237 A40 2.14282 -0.00000 0.00000 -0.00000 -0.00000 2.14282 A41 2.15772 0.00000 0.00000 0.00000 0.00000 2.15772 A42 1.92753 -0.00000 0.00000 -0.00000 -0.00000 1.92753 A43 2.10674 -0.00000 0.00000 -0.00000 -0.00000 2.10674 A44 2.24865 0.00000 0.00000 0.00000 0.00000 2.24865 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08828 0.00000 0.00000 0.00000 0.00000 2.08828 A47 2.20485 -0.00000 0.00000 -0.00000 -0.00000 2.20485 A48 2.11523 0.00000 0.00000 0.00000 0.00000 2.11523 A49 2.09293 -0.00000 0.00000 0.00000 0.00000 2.09293 A50 2.07503 -0.00000 0.00000 -0.00000 -0.00000 2.07503 A51 2.10856 -0.00000 0.00000 0.00000 0.00000 2.10856 A52 2.09844 0.00000 0.00000 0.00000 0.00000 2.09844 A53 2.07604 -0.00000 0.00000 -0.00000 -0.00000 2.07604 A54 2.09029 -0.00000 0.00000 0.00000 0.00000 2.09029 A55 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A56 2.09297 0.00000 0.00000 -0.00000 -0.00000 2.09297 A57 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09377 A58 2.09562 0.00000 0.00000 0.00000 0.00000 2.09562 A59 2.09378 0.00000 0.00000 -0.00000 -0.00000 2.09378 A60 2.09023 -0.00000 0.00000 -0.00000 -0.00000 2.09023 A61 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A62 2.09994 0.00000 0.00000 -0.00000 -0.00000 2.09994 A63 2.10844 0.00000 0.00000 0.00000 0.00000 2.10844 A64 2.08255 -0.00000 0.00000 0.00000 0.00000 2.08255 A65 2.09216 -0.00000 0.00000 -0.00000 -0.00000 2.09216 A66 2.09985 0.00000 0.00000 0.00000 0.00000 2.09985 A67 2.14042 -0.00000 0.00000 -0.00000 -0.00000 2.14042 A68 2.04281 0.00000 0.00000 0.00000 0.00000 2.04281 A69 2.09460 0.00000 0.00000 0.00000 0.00000 2.09460 A70 2.08652 0.00000 0.00000 0.00000 0.00000 2.08652 A71 2.10207 -0.00000 0.00000 -0.00000 -0.00000 2.10207 A72 2.07032 0.00000 0.00000 0.00000 0.00000 2.07032 A73 2.07625 0.00000 0.00000 0.00000 0.00000 2.07626 A74 2.13661 -0.00000 0.00000 -0.00000 -0.00000 2.13661 A75 2.06268 -0.00000 0.00000 0.00000 0.00000 2.06268 A76 2.10028 0.00000 0.00000 0.00000 0.00000 2.10028 A77 2.12022 0.00000 0.00000 -0.00000 -0.00000 2.12022 A78 2.08244 -0.00000 0.00000 -0.00000 -0.00000 2.08244 A79 2.11981 -0.00000 0.00000 -0.00000 -0.00000 2.11981 A80 2.08094 0.00000 0.00000 0.00000 0.00000 2.08094 A81 2.08299 -0.00000 0.00000 -0.00000 -0.00000 2.08299 A82 2.05295 0.00000 0.00000 0.00000 0.00000 2.05295 A83 2.14724 0.00000 0.00000 0.00000 0.00000 2.14724 A84 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 A85 3.14243 0.00000 0.00000 0.00000 0.00000 3.14243 D1 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D2 3.11764 -0.00000 0.00000 -0.00000 -0.00000 3.11763 D3 0.00680 0.00000 0.00000 0.00000 0.00000 0.00680 D4 -3.11241 0.00000 0.00000 -0.00000 -0.00000 -3.11241 D5 1.26821 0.00000 0.00000 0.00000 0.00000 1.26821 D6 -0.83759 -0.00000 0.00000 0.00000 0.00000 -0.83759 D7 -2.93622 0.00000 0.00000 0.00000 0.00000 -2.93621 D8 0.00279 -0.00000 0.00000 -0.00000 -0.00000 0.00279 D9 3.11014 0.00000 0.00000 0.00000 0.00000 3.11014 D10 -0.00386 0.00000 0.00000 0.00000 0.00000 -0.00386 D11 -3.13549 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-0.00000 0.00106 D121 3.13842 0.00000 0.00000 0.00000 0.00000 3.13842 D122 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D123 -0.00389 -0.00000 0.00000 0.00000 0.00000 -0.00389 D124 3.14058 -0.00000 0.00000 -0.00000 -0.00000 3.14058 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 0.000021 0.000004 NO Predicted change in Energy=-1.014334D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963931 7.975234 6.692539 2 9 0 -2.001261 10.812199 2.800647 3 9 0 2.380783 9.369801 -0.041614 4 8 0 1.081693 8.427957 4.472777 5 7 0 1.113067 11.199951 5.092888 6 7 0 2.115475 10.928006 5.952834 7 7 0 2.702506 12.609282 4.559572 8 7 0 -0.488441 7.381193 6.490050 9 7 0 3.763522 4.213868 11.973992 10 6 0 3.041957 11.797869 5.593182 11 6 0 1.480442 12.199206 4.271074 12 6 0 -0.110826 10.433503 5.113686 13 6 0 -0.055747 9.193712 4.181044 14 6 0 -1.351872 8.340598 4.376924 15 6 0 -1.362356 7.116080 3.454842 16 6 0 -1.474214 7.892845 5.806633 17 6 0 -2.183562 7.277736 8.049044 18 6 0 -0.863940 7.032999 7.768805 19 6 0 2.979741 4.694534 11.262893 20 6 0 0.123598 6.439556 8.679949 21 6 0 -0.114783 6.363630 10.059693 22 6 0 0.815683 5.790142 10.909667 23 6 0 2.015254 5.284745 10.389203 24 6 0 2.268888 5.362457 9.013686 25 6 0 1.328774 5.935287 8.172205 26 6 0 0.065412 9.648017 2.731832 27 6 0 1.181923 9.294125 1.974002 28 6 0 1.294461 9.726216 0.661784 29 6 0 0.328213 10.510796 0.052512 30 6 0 -0.790365 10.871019 0.796337 31 6 0 -0.900857 10.438657 2.107409 32 1 0 3.995477 11.851798 6.101324 33 1 0 0.834212 12.593217 3.499006 34 1 0 0.907116 7.988423 5.327388 35 1 0 -2.211778 8.973388 4.140058 36 1 0 -2.733605 7.070139 8.955698 37 1 0 -1.028496 6.771416 10.479518 38 1 0 0.624262 5.738236 11.976017 39 1 0 3.197576 4.971663 8.611805 40 1 0 1.519925 5.989533 7.106335 41 1 0 1.956948 8.682325 2.418508 42 1 0 0.450729 10.829920 -0.976328 43 1 0 -1.578966 11.482783 0.372260 44 1 0 -0.940217 11.085503 4.834442 45 1 0 -0.254943 10.108845 6.145721 46 1 0 -0.479328 6.499207 3.636943 47 1 0 -2.254907 6.511475 3.634830 48 1 0 -1.362598 7.423918 2.406347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911408 0.000000 3 F 8.709742 5.418604 0.000000 4 O 4.636742 4.240900 4.791079 0.000000 5 N 5.438712 3.886355 5.596397 2.840681 0.000000 6 N 5.921687 5.186252 6.199339 3.083750 1.348438 7 N 7.624464 5.333736 5.636369 4.485314 2.190196 8 N 2.553808 5.260430 7.406055 2.762323 4.370331 9 N 9.343460 12.685462 13.148019 9.012157 10.157749 10 C 7.203597 5.848405 6.171191 4.056384 2.080486 11 C 6.592259 4.025940 5.235975 3.797631 1.344936 12 C 4.083634 3.011196 5.823805 2.419727 1.444226 13 C 4.031107 2.882710 4.878374 1.401878 2.494510 14 C 2.845047 3.002527 5.874986 2.437019 3.842450 15 C 3.712932 3.807554 5.596030 2.954757 5.048654 16 C 1.735187 4.223311 7.158519 2.932265 4.259155 17 C 1.713355 6.330192 9.522013 4.977407 5.915267 18 C 2.540889 6.344954 8.774481 4.073720 5.332221 19 C 8.184031 11.569175 12.247806 7.977888 9.158268 20 C 3.980068 7.628973 9.473484 4.750998 6.042136 21 C 4.696023 8.720224 10.830573 6.075082 7.040367 22 C 6.069949 9.945473 11.627299 6.961493 7.949176 23 C 6.759906 10.211333 11.208178 6.764274 7.990904 24 C 6.292593 9.302458 9.903020 5.605941 7.126354 25 C 4.977762 7.982922 8.964901 4.467687 6.102902 26 C 5.259498 2.373014 3.623582 2.356324 3.013414 27 C 6.418112 3.622230 2.346423 2.646540 3.655730 28 C 7.587479 4.076257 1.342347 4.031676 4.673273 29 C 7.833086 3.615181 2.350270 4.944157 5.147457 30 C 6.919188 2.342432 3.607214 4.794723 4.710796 31 C 5.598941 1.353145 4.065700 3.683530 3.680834 32 H 7.988156 6.923590 6.819329 4.781735 3.122521 33 H 6.778665 3.420473 5.031728 4.284725 2.135278 34 H 4.104730 4.776692 5.736383 0.976743 3.226657 35 H 2.842042 2.284637 6.223756 3.354870 4.113400 36 H 2.448293 7.240442 10.601747 6.041254 6.839118 37 H 4.419988 8.731509 11.360854 6.578599 7.294792 38 H 6.767158 10.808602 12.676636 7.983887 8.800382 39 H 7.118230 9.742142 9.741276 5.792623 7.451143 40 H 4.921300 7.361780 7.953645 3.615741 5.600710 41 H 6.556094 4.511077 2.589297 2.247398 3.768671 42 H 8.866829 4.503122 2.594368 5.988346 6.116453 43 H 7.359820 2.554423 4.507282 5.764140 5.441632 44 H 4.149905 2.310158 6.143989 3.358791 2.072647 45 H 3.491406 3.838470 6.765823 2.722264 2.042161 46 H 4.205779 4.649470 5.472872 2.618297 5.172280 47 H 3.463364 4.388215 6.570837 3.938015 5.954073 48 H 4.608650 3.470420 4.877692 3.354517 5.254031 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432703 6.421978 0.000000 9 N 9.167881 11.250883 7.627893 0.000000 10 C 1.320751 1.357191 5.724955 9.937428 0.000000 11 C 2.201712 1.320922 5.658056 11.327534 2.085035 12 C 2.430045 3.599430 3.369505 10.037840 3.468639 13 C 3.295637 4.406514 2.967146 10.005784 4.286204 14 C 4.604418 5.890077 2.476141 10.045526 5.721691 15 C 5.732892 6.922340 3.169621 10.357286 6.774188 16 C 4.703131 6.422221 1.304069 8.888480 5.974159 17 C 6.016667 8.029661 2.305341 7.756307 7.332729 18 C 5.229316 7.356198 1.377481 6.858899 6.534016 19 C 8.234066 10.375674 6.482781 1.162331 9.088832 20 C 5.617019 7.854540 2.461083 5.390126 6.837871 21 C 6.532523 8.786161 3.730604 4.829831 7.710103 22 C 7.256535 9.507076 4.874956 3.508159 8.325509 23 C 7.178983 9.386466 5.085958 2.591288 8.153326 24 C 6.353557 8.517255 4.248164 3.509501 7.328849 25 C 5.520122 7.712359 2.867501 4.831652 6.629950 26 C 4.026907 4.366233 4.423737 11.341230 4.654999 27 C 4.401386 4.470751 5.181131 11.509712 4.777754 28 C 5.487584 5.048506 6.530433 12.823739 5.627093 29 C 6.179172 5.509491 7.204390 13.913099 6.302379 30 C 5.919174 5.420668 6.684939 13.783886 6.209305 31 C 4.911722 4.869183 5.359638 12.563992 5.435426 32 H 2.099964 2.150013 6.343732 9.637427 1.081812 33 H 3.230454 2.148390 6.153125 12.272723 3.145201 34 H 3.239207 5.016503 1.915226 8.159881 4.374937 35 H 5.082500 6.127471 3.320759 10.942018 6.139299 36 H 6.885775 8.919604 3.349169 7.712395 8.186274 37 H 6.903090 9.113003 4.071774 5.633643 8.106177 38 H 8.089261 10.321532 5.833802 3.489793 9.127156 39 H 6.612041 8.660192 4.888191 3.492685 7.465480 40 H 5.106247 7.190659 2.519932 5.646308 6.192171 41 H 4.190427 4.534424 4.924462 10.702247 4.578473 42 H 7.127011 6.235609 8.277836 14.915010 7.128103 43 H 6.715615 6.093733 7.445780 14.696240 6.979272 44 H 3.257739 3.958142 4.082530 10.968943 4.115929 45 H 2.515375 4.185040 2.759197 9.212359 3.745351 46 H 5.631217 6.950419 2.986336 9.629690 6.655985 47 H 6.631676 7.912923 3.468298 10.537651 7.735495 48 H 6.078914 6.931771 4.176434 11.319070 6.977641 11 12 13 14 15 11 C 0.000000 12 C 2.521872 0.000000 13 C 3.376533 1.552397 0.000000 14 C 4.787699 2.542295 1.564005 0.000000 15 C 5.880978 3.914509 2.559521 1.532902 0.000000 16 C 5.443590 2.965458 2.519294 1.503169 2.479273 17 C 7.205473 4.782408 4.812482 3.912268 4.669818 18 C 6.664829 4.379528 4.265429 3.667799 4.343454 19 C 10.365979 8.961033 8.922409 8.914775 9.256530 20 C 7.379212 5.359552 5.278038 4.930213 5.474257 21 C 8.372980 6.405221 6.524673 6.142691 6.763628 22 C 9.251429 7.484158 7.590656 7.340290 7.878857 23 C 9.248097 7.672092 7.623011 7.538121 7.927635 24 C 8.357940 6.825581 6.590666 6.593845 6.867450 25 C 7.380956 5.626805 5.335129 5.232165 5.557874 26 C 3.298506 2.514215 1.523577 2.534634 2.995324 27 C 3.715529 3.581481 2.532380 3.619858 3.661983 28 C 4.379183 4.721707 3.806811 4.767104 4.655390 29 C 4.687710 5.080769 4.350507 5.121815 5.094897 30 C 4.358261 4.392345 3.848281 4.420286 4.636205 31 C 3.667637 3.108356 2.562043 3.123454 3.614980 32 H 3.129842 4.455190 5.212036 6.625423 7.624780 33 H 1.081178 2.857386 3.579642 4.861530 5.901347 34 H 4.378949 2.657120 1.921960 2.475972 3.068862 35 H 4.904646 2.737496 2.167646 1.093602 2.154212 36 H 8.124729 5.740404 5.871781 4.948578 5.669378 37 H 8.619771 6.560880 6.817957 6.309402 7.041046 38 H 10.091745 8.347303 8.553615 8.271856 8.857512 39 H 8.603946 7.281076 6.931195 7.069754 7.210116 40 H 6.826441 5.136036 4.615932 4.606996 4.786444 41 H 4.003438 3.821819 2.723783 3.860112 3.813776 42 H 5.520008 6.128684 5.434352 6.172796 6.059303 43 H 5.007393 5.073218 4.697539 5.095314 5.349516 44 H 2.723473 1.091316 2.188170 2.813056 4.223483 45 H 3.300829 1.091452 2.176489 2.731042 4.174186 46 H 6.060760 4.218441 2.781335 2.167862 1.092443 47 H 6.834320 4.708121 3.511275 2.170683 1.092973 48 H 5.862036 4.237242 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735482 6.607681 5.696574 0.000000 20 C 3.594579 2.534476 1.468873 4.227796 0.000000 21 C 4.719647 3.026242 2.501491 3.716134 1.402242 22 C 5.975446 4.403586 3.772379 2.451178 2.423296 23 C 6.322857 5.203692 4.267626 1.428957 2.798839 24 C 5.540656 4.941977 3.762320 2.451604 2.423591 25 C 4.157488 3.762159 2.485095 3.717191 1.401621 26 C 3.860761 6.240902 5.750923 10.286365 6.758528 27 C 4.869056 7.231766 6.548129 10.520070 7.364669 28 C 6.123420 8.524277 7.900750 11.855020 8.744371 29 C 6.573607 8.983663 8.547367 12.904733 9.541988 30 C 5.868580 8.213065 7.959342 12.724443 9.089804 31 C 4.527047 6.851261 6.606912 11.483766 7.761482 32 H 6.758526 7.930711 7.043810 8.882563 7.136744 33 H 5.722540 7.619983 7.213247 11.281419 8.075561 34 H 2.430955 4.179087 3.163857 7.097584 3.775256 35 H 2.118737 4.261010 4.330079 9.797716 5.699552 36 H 3.489917 1.080586 2.214891 6.603709 2.938925 37 H 4.826192 2.738201 2.728272 4.581820 2.162382 38 H 6.863472 5.067055 4.646696 2.673227 3.406842 39 H 6.182873 5.881438 4.632027 2.674419 3.407154 40 H 3.778450 4.032862 2.685237 4.591847 2.151397 41 H 4.886260 7.128788 6.269240 9.755600 6.899046 42 H 7.638087 10.050614 9.624049 13.922550 10.612540 43 H 6.513910 8.773879 8.661450 13.618664 9.866638 44 H 3.379848 5.136016 5.003908 9.876008 6.124088 45 H 2.551913 3.918850 3.530738 8.121785 4.475409 46 H 2.763979 4.793449 4.183915 8.566044 5.079270 47 H 2.689682 4.480795 4.392781 9.428157 5.578143 48 H 3.434282 5.703979 5.399762 10.234444 6.521949 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426821 1.400862 0.000000 25 C 2.414528 2.788911 2.410298 1.385655 0.000000 26 C 8.032260 9.073208 9.026369 7.917261 6.706572 27 C 8.697566 9.605111 9.358695 8.136133 7.051318 28 C 10.080359 10.988222 10.717690 9.473446 8.413011 29 C 10.841535 11.849051 11.704909 10.515430 9.373677 30 C 10.323891 11.431280 11.449936 10.355101 9.124453 31 C 8.970093 10.101236 10.181092 9.138477 7.876126 32 H 7.917254 8.365102 8.089089 7.319461 6.812119 33 H 9.096755 10.059825 10.113527 9.206188 8.149320 34 H 5.106754 6.000220 5.844640 4.726406 3.533575 35 H 6.800757 8.070080 8.397958 7.541051 6.166343 36 H 2.928513 4.248981 5.272023 5.286254 4.290067 37 H 1.085087 2.132820 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158354 3.409018 3.873519 39 H 3.873716 3.409324 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394009 2.142933 1.084233 41 H 8.249613 9.042511 8.664810 7.390210 6.406704 42 H 11.918947 12.915473 12.742527 11.532530 10.412688 43 H 11.054225 12.213822 12.315568 11.266704 10.003440 44 H 7.090887 8.248176 8.557977 7.779312 6.543219 45 H 5.418990 6.518636 6.814167 6.092877 4.902386 46 H 6.434515 7.421074 7.300059 6.144449 4.914859 47 H 6.773540 7.929193 8.084595 7.121591 5.810554 48 H 7.826554 8.928638 8.928153 7.816280 6.534877 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395956 2.380279 2.723385 2.395500 1.384939 32 H 5.626326 5.611824 6.434453 7.199669 7.211734 33 H 3.139079 3.651104 4.059724 4.058427 3.592998 34 H 3.193685 3.609096 4.993778 5.875526 5.632160 35 H 2.761127 4.038796 4.995883 5.052050 4.099011 36 H 7.294961 8.307921 9.595263 10.023950 9.208586 37 H 8.336552 9.142966 10.512605 11.160021 10.517958 38 H 10.052544 10.629941 12.015199 12.846592 12.382725 39 H 8.139584 8.173553 9.456768 10.591352 10.572967 40 H 5.885268 6.113544 7.452910 8.462766 8.305566 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411440 3.870182 3.380227 2.164331 1.084429 44 H 2.738362 3.986807 4.924685 4.980567 4.046573 45 H 3.459715 4.486825 5.711446 6.134234 5.429871 46 H 3.321290 3.651943 4.734077 5.439955 5.222885 47 H 4.004645 4.723695 5.636628 5.958195 5.404402 48 H 2.663038 3.187347 3.924798 4.234171 3.847349 31 32 33 34 35 31 C 0.000000 32 H 6.474752 0.000000 33 H 3.096633 4.161173 0.000000 34 H 4.431781 5.006258 4.955040 0.000000 35 H 2.827930 7.117712 4.774114 3.479570 0.000000 36 H 7.848882 8.734544 8.544542 5.221372 5.204330 37 H 9.140961 8.379688 9.278502 5.636678 6.814513 38 H 11.036728 9.124294 10.903878 7.024785 8.939328 39 H 9.433576 7.367185 9.477041 5.013427 8.079074 40 H 7.116471 6.442403 7.555903 2.745132 5.623859 41 H 3.368759 5.269183 4.209880 3.169421 4.519594 42 H 3.389588 7.981393 4.825442 6.929591 6.059130 43 H 2.135596 8.002048 4.102808 6.553201 4.570975 44 H 2.802974 5.152987 2.684248 3.639717 2.561262 45 H 4.102919 4.594119 3.789916 2.552692 3.023433 46 H 4.246932 7.399140 6.235493 2.645297 3.062039 47 H 4.425972 8.583120 6.822660 3.878726 2.513590 48 H 3.064511 7.871972 5.722022 3.742024 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306222 0.000000 38 H 4.708669 2.457352 0.000000 39 H 6.300855 4.958543 4.304358 0.000000 40 H 4.762391 4.299320 4.957737 2.473260 0.000000 41 H 8.205808 8.805926 10.089087 7.325647 5.423822 42 H 11.086978 12.243201 13.918283 11.567050 9.481665 43 H 9.720083 11.164974 13.133971 11.536904 9.226412 44 H 6.026951 7.105352 9.057756 8.292699 6.097762 45 H 4.824259 5.524365 7.339453 6.662740 4.587119 46 H 5.804902 6.869972 8.446131 6.371991 4.036515 47 H 5.371488 6.958549 8.857929 7.541278 5.154912 48 H 6.700658 8.106384 9.918050 8.081859 5.697041 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953017 2.522812 0.000000 44 H 4.472758 5.980393 4.525140 0.000000 45 H 4.562843 7.193157 6.080591 1.772827 0.000000 46 H 3.490849 6.395495 6.058332 4.762408 4.401568 47 H 4.892009 6.872570 5.984577 4.908076 4.821359 48 H 3.550088 5.131423 4.545185 4.413757 4.734834 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305668 0.0724292 0.0656208 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9869249689 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= -0.000021 -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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 745. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 2439 2229. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 745. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2774 383. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 A.U. after 4 cycles NFock= 4 Conv=0.28D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000003 -0.000000006 2 9 0.000000190 0.000000701 0.000000400 3 9 0.000000103 0.000000861 0.000000182 4 8 0.000000017 0.000000104 -0.000000119 5 7 -0.000000006 0.000000029 0.000000509 6 7 0.000000339 -0.000000311 0.000000534 7 7 0.000000273 -0.000000081 0.000000821 8 7 -0.000000042 -0.000000133 -0.000000265 9 7 -0.000000416 -0.000001506 -0.000000777 10 6 0.000000284 -0.000000208 0.000000536 11 6 0.000000448 0.000000146 0.000000695 12 6 0.000000299 0.000000044 0.000000295 13 6 0.000000137 0.000000369 0.000000181 14 6 0.000000013 0.000000259 -0.000000056 15 6 -0.000000131 0.000000533 -0.000000250 16 6 -0.000000134 0.000000130 -0.000000241 17 6 -0.000000110 -0.000000196 -0.000000370 18 6 -0.000000275 -0.000000416 0.000000008 19 6 -0.000000340 -0.000001331 -0.000000675 20 6 -0.000000217 -0.000000558 -0.000000381 21 6 -0.000000233 -0.000000791 -0.000000524 22 6 -0.000000249 -0.000001050 -0.000000515 23 6 -0.000000362 -0.000001048 -0.000000524 24 6 -0.000000333 -0.000000819 -0.000000655 25 6 -0.000000256 -0.000000595 -0.000000449 26 6 0.000000158 0.000000511 0.000000196 27 6 0.000000145 0.000000548 0.000000116 28 6 0.000000080 0.000000844 0.000000206 29 6 0.000000249 0.000000992 0.000000386 30 6 0.000000263 0.000000946 0.000000435 31 6 0.000000124 0.000000790 0.000000267 32 1 0.000000255 -0.000000440 0.000000645 33 1 0.000000352 0.000000342 0.000000780 34 1 -0.000000069 -0.000000045 -0.000000014 35 1 0.000000057 0.000000494 0.000000060 36 1 -0.000000096 -0.000000395 -0.000000325 37 1 -0.000000164 -0.000000802 -0.000000336 38 1 -0.000000273 -0.000001227 -0.000000508 39 1 -0.000000320 -0.000000857 -0.000000622 40 1 -0.000000234 -0.000000426 -0.000000479 41 1 0.000000028 0.000000435 0.000000065 42 1 0.000000252 0.000001185 0.000000447 43 1 0.000000287 0.000001111 0.000000543 44 1 0.000000224 0.000000226 0.000000444 45 1 0.000000088 -0.000000050 0.000000353 46 1 -0.000000136 0.000000418 -0.000000380 47 1 -0.000000158 0.000000555 -0.000000400 48 1 -0.000000065 0.000000716 -0.000000230 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001506 RMS 0.000000481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000123 RMS 0.000000038 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= 3.37D-11 DEPred=-1.01D-11 R=-3.32D+00 Trust test=-3.32D+00 RLast= 6.80D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 ITU= 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00208 0.00314 0.00342 0.00420 0.00693 Eigenvalues --- 0.00849 0.00956 0.01331 0.01483 0.01655 Eigenvalues --- 0.01805 0.01915 0.02037 0.02072 0.02078 Eigenvalues --- 0.02139 0.02150 0.02169 0.02184 0.02194 Eigenvalues --- 0.02203 0.02211 0.02219 0.02236 0.02242 Eigenvalues --- 0.02261 0.02269 0.02286 0.02295 0.02405 Eigenvalues --- 0.02449 0.02500 0.03199 0.04546 0.04780 Eigenvalues --- 0.04888 0.05064 0.05448 0.05546 0.05598 Eigenvalues --- 0.05845 0.05929 0.06537 0.06701 0.07449 Eigenvalues --- 0.07472 0.08510 0.08659 0.09840 0.12720 Eigenvalues --- 0.14921 0.15364 0.15819 0.15903 0.15961 Eigenvalues --- 0.15993 0.16001 0.16002 0.16010 0.16019 Eigenvalues --- 0.16028 0.16098 0.16137 0.16943 0.18126 Eigenvalues --- 0.19091 0.19489 0.20764 0.21668 0.22109 Eigenvalues --- 0.22191 0.22859 0.23070 0.23505 0.23795 Eigenvalues --- 0.24234 0.24562 0.24804 0.24900 0.25010 Eigenvalues --- 0.25114 0.25378 0.25755 0.26233 0.26706 Eigenvalues --- 0.27493 0.28591 0.29548 0.29970 0.30756 Eigenvalues --- 0.32719 0.33564 0.34462 0.34500 0.34552 Eigenvalues --- 0.34685 0.34731 0.34786 0.35066 0.35349 Eigenvalues --- 0.35419 0.35446 0.35482 0.35496 0.35556 Eigenvalues --- 0.35679 0.35915 0.35996 0.36440 0.37006 Eigenvalues --- 0.39749 0.40964 0.41539 0.42242 0.42531 Eigenvalues --- 0.42975 0.44035 0.45490 0.45689 0.46795 Eigenvalues --- 0.46915 0.46964 0.47452 0.47718 0.47839 Eigenvalues --- 0.48076 0.48761 0.49269 0.51544 0.51823 Eigenvalues --- 0.52971 0.54203 0.54352 0.56791 0.59576 Eigenvalues --- 0.62415 0.68012 1.26607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-2.80992709D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08477188D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002058 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 0.00000 0.00000 0.00000 0.00000 3.27903 R2 3.23777 -0.00000 0.00000 -0.00000 -0.00000 3.23777 R3 2.55707 0.00000 0.00000 0.00000 0.00000 2.55707 R4 2.53667 -0.00000 0.00000 0.00000 0.00000 2.53667 R5 2.64916 0.00000 0.00000 -0.00000 -0.00000 2.64916 R6 1.84578 0.00000 0.00000 0.00000 0.00000 1.84578 R7 2.54818 0.00000 0.00000 0.00000 0.00000 2.54818 R8 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R9 2.72919 -0.00000 0.00000 -0.00000 -0.00000 2.72919 R10 2.49586 0.00000 0.00000 -0.00000 -0.00000 2.49586 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49618 -0.00000 0.00000 -0.00000 -0.00000 2.49618 R13 2.46433 0.00000 0.00000 -0.00000 -0.00000 2.46433 R14 2.60306 0.00000 0.00000 0.00000 0.00000 2.60306 R15 2.19649 0.00000 0.00000 -0.00000 -0.00000 2.19649 R16 2.04433 -0.00000 0.00000 -0.00000 -0.00000 2.04433 R17 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R18 2.93360 -0.00000 0.00000 -0.00000 -0.00000 2.93360 R19 2.06229 0.00000 0.00000 0.00000 0.00000 2.06229 R20 2.06255 0.00000 0.00000 0.00000 0.00000 2.06255 R21 2.95554 0.00000 0.00000 0.00000 0.00000 2.95554 R22 2.87914 0.00000 0.00000 0.00000 0.00000 2.87914 R23 2.89676 -0.00000 0.00000 -0.00000 -0.00000 2.89676 R24 2.84058 0.00000 0.00000 -0.00000 -0.00000 2.84058 R25 2.06661 0.00000 0.00000 -0.00000 -0.00000 2.06661 R26 2.06442 0.00000 0.00000 0.00000 0.00000 2.06442 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59095 -0.00000 0.00000 -0.00000 -0.00000 2.59094 R30 2.04201 -0.00000 0.00000 -0.00000 -0.00000 2.04201 R31 2.77577 -0.00000 0.00000 -0.00000 -0.00000 2.77577 R32 2.70034 0.00000 0.00000 0.00000 0.00000 2.70034 R33 2.64985 -0.00000 0.00000 -0.00000 -0.00000 2.64985 R34 2.64868 -0.00000 0.00000 0.00000 0.00000 2.64868 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05052 -0.00000 0.00000 0.00000 0.00000 2.05052 R37 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64725 0.00000 0.00000 0.00000 0.00000 2.64725 R40 2.61851 -0.00000 0.00000 -0.00000 -0.00000 2.61851 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 2.63625 0.00000 0.00000 -0.00000 -0.00000 2.63625 R44 2.63798 0.00000 0.00000 0.00000 0.00000 2.63798 R45 2.61936 -0.00000 0.00000 0.00000 0.00000 2.61936 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61876 -0.00000 0.00000 -0.00000 -0.00000 2.61876 R48 2.62818 -0.00000 0.00000 0.00000 0.00000 2.62818 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61715 -0.00000 0.00000 -0.00000 -0.00000 2.61715 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56465 0.00000 0.00000 0.00000 0.00000 1.56465 A2 1.85758 -0.00000 0.00000 -0.00000 -0.00000 1.85758 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.11036 0.00000 0.00000 0.00000 0.00000 2.11036 A5 2.25826 -0.00000 0.00000 -0.00000 -0.00000 2.25826 A6 1.78747 -0.00000 0.00000 -0.00000 -0.00000 1.78747 A7 1.78454 0.00000 0.00000 -0.00000 -0.00000 1.78454 A8 1.96018 0.00000 0.00000 -0.00000 -0.00000 1.96018 A9 2.01053 0.00000 0.00000 0.00000 0.00000 2.01053 A10 2.12142 -0.00000 0.00000 -0.00000 -0.00000 2.12142 A11 2.15121 -0.00000 0.00000 -0.00000 -0.00000 2.15121 A12 1.92827 0.00000 0.00000 0.00000 0.00000 1.92827 A13 2.14580 -0.00000 0.00000 -0.00000 -0.00000 2.14580 A14 2.20906 -0.00000 0.00000 -0.00000 -0.00000 2.20906 A15 1.96613 0.00000 0.00000 0.00000 0.00000 1.96613 A16 1.90001 -0.00000 0.00000 -0.00000 -0.00000 1.90001 A17 1.85811 -0.00000 0.00000 0.00000 0.00000 1.85811 A18 1.92877 -0.00000 0.00000 -0.00000 -0.00000 1.92877 A19 1.91261 -0.00000 0.00000 0.00000 0.00000 1.91261 A20 1.89580 0.00000 0.00000 -0.00000 -0.00000 1.89580 A21 1.91772 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000120 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.010349D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963930 7.975235 6.692537 2 9 0 -2.001262 10.812193 2.800646 3 9 0 2.380794 9.369815 -0.041608 4 8 0 1.081695 8.427954 4.472777 5 7 0 1.113059 11.199951 5.092891 6 7 0 2.115477 10.928001 5.952825 7 7 0 2.702486 12.609297 4.559578 8 7 0 -0.488442 7.381186 6.490047 9 7 0 3.763520 4.213865 11.973990 10 6 0 3.041952 11.797873 5.593175 11 6 0 1.480422 12.199219 4.271086 12 6 0 -0.110829 10.433497 5.113689 13 6 0 -0.055746 9.193709 4.181044 14 6 0 -1.351871 8.340592 4.376921 15 6 0 -1.362349 7.116074 3.454838 16 6 0 -1.474214 7.892839 5.806629 17 6 0 -2.183560 7.277739 8.049043 18 6 0 -0.863940 7.032997 7.768803 19 6 0 2.979739 4.694532 11.262891 20 6 0 0.123597 6.439555 8.679948 21 6 0 -0.114768 6.363663 10.059696 22 6 0 0.815698 5.790175 10.909671 23 6 0 2.015252 5.284743 10.389202 24 6 0 2.268870 5.362420 9.013680 25 6 0 1.328757 5.935251 8.172199 26 6 0 0.065415 9.648017 2.731833 27 6 0 1.181929 9.294130 1.974005 28 6 0 1.294469 9.726224 0.661789 29 6 0 0.328220 10.510803 0.052517 30 6 0 -0.790361 10.871021 0.796339 31 6 0 -0.900856 10.438656 2.107410 32 1 0 3.995476 11.851800 6.101309 33 1 0 0.834182 12.593237 3.499030 34 1 0 0.907117 7.988419 5.327388 35 1 0 -2.211776 8.973380 4.140052 36 1 0 -2.733603 7.070143 8.955699 37 1 0 -1.028466 6.771478 10.479523 38 1 0 0.624290 5.738297 11.976024 39 1 0 3.197546 4.971599 8.611796 40 1 0 1.519895 5.989472 7.106325 41 1 0 1.956955 8.682332 2.418513 42 1 0 0.450738 10.829930 -0.976323 43 1 0 -1.578963 11.482783 0.372261 44 1 0 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6.330188 9.522014 4.977405 5.915259 18 C 2.540889 6.344952 8.774482 4.073719 5.332217 19 C 8.184030 11.569173 12.247804 7.977886 9.158269 20 C 3.980067 7.628970 9.473483 4.750996 6.042134 21 C 4.696024 8.720211 10.830563 6.075070 7.040340 22 C 6.069950 9.945462 11.627289 6.961482 7.949153 23 C 6.759905 10.211330 11.208176 6.764272 7.990904 24 C 6.292591 9.302465 9.903029 5.605950 7.126377 25 C 4.977760 7.982930 8.964911 4.467698 6.102928 26 C 5.259497 2.373014 3.623582 2.356324 3.013412 27 C 6.418113 3.622230 2.346423 2.646539 3.655728 28 C 7.587480 4.076257 1.342347 4.031676 4.673269 29 C 7.833086 3.615181 2.350270 4.944157 5.147453 30 C 6.919186 2.342432 3.607214 4.794723 4.710793 31 C 5.598939 1.353145 4.065700 3.683530 3.680832 32 H 7.988156 6.923584 6.819301 4.781731 3.122521 33 H 6.778650 3.420468 5.031756 4.284744 2.135278 34 H 4.104730 4.776693 5.736383 0.976743 3.226661 35 H 2.842043 2.284636 6.223756 3.354869 4.113399 36 H 2.448293 7.240438 10.601748 6.041252 6.839108 37 H 4.419990 8.731487 11.360836 6.578578 7.294745 38 H 6.767159 10.808585 12.676620 7.983870 8.800346 39 H 7.118228 9.742156 9.741293 5.792641 7.451184 40 H 4.921296 7.361797 7.953666 3.615769 5.600761 41 H 6.556095 4.511077 2.589298 2.247397 3.768669 42 H 8.866829 4.503122 2.594367 5.988346 6.116449 43 H 7.359818 2.554423 4.507282 5.764140 5.441629 44 H 4.149893 2.310159 6.143988 3.358791 2.072646 45 H 3.491398 3.838473 6.765822 2.722265 2.042161 46 H 4.205785 4.649470 5.472875 2.618294 5.172280 47 H 3.463374 4.388216 6.570840 3.938013 5.954074 48 H 4.608656 3.470421 4.877695 3.354515 5.254031 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432707 6.421984 0.000000 9 N 9.167884 11.250893 7.627892 0.000000 10 C 1.320751 1.357191 5.724962 9.937437 0.000000 11 C 2.201712 1.320921 5.658061 11.327539 2.085035 12 C 2.430045 3.599429 3.369504 10.037835 3.468639 13 C 3.295631 4.406516 2.967146 10.005781 4.286201 14 C 4.604417 5.890078 2.476140 10.045524 5.721691 15 C 5.732886 6.922343 3.169619 10.357282 6.774185 16 C 4.703133 6.422223 1.304069 8.888479 5.974162 17 C 6.016665 8.029654 2.305341 7.756307 7.332727 18 C 5.229317 7.356198 1.377481 6.858899 6.534019 19 C 8.234069 10.375683 6.482780 1.162331 9.088840 20 C 5.617021 7.854542 2.461083 5.390125 6.837875 21 C 6.532499 8.786134 3.730600 4.829832 7.710079 22 C 7.256514 9.507054 4.874954 3.508159 8.325489 23 C 7.178986 9.386474 5.085958 2.591289 8.153333 24 C 6.353585 8.517292 4.248166 3.509500 7.328885 25 C 5.520153 7.712396 2.867504 4.831652 6.629988 26 C 4.026897 4.366231 4.423737 11.341228 4.654989 27 C 4.401370 4.470751 5.181132 11.509709 4.777741 28 C 5.487566 5.048503 6.530434 12.823737 5.627076 29 C 6.179157 5.509484 7.204390 13.913096 6.302363 30 C 5.919163 5.420660 6.684939 13.783884 6.209292 31 C 4.911715 4.869177 5.359638 12.563990 5.435417 32 H 2.099964 2.150013 6.343739 9.637440 1.081812 33 H 3.230455 2.148390 6.153129 12.272728 3.145201 34 H 3.239204 5.016513 1.915226 8.159879 4.374940 35 H 5.082500 6.127469 3.320758 10.942017 6.139298 36 H 6.885774 8.919595 3.349169 7.712394 8.186270 37 H 6.903046 9.112952 4.071768 5.633644 8.106130 38 H 8.089227 10.321493 5.833798 3.489794 9.127120 39 H 6.612089 8.660253 4.888194 3.492683 7.465541 40 H 5.106304 7.190725 2.519937 5.646308 6.192237 41 H 4.190408 4.534427 4.924463 10.702244 4.578460 42 H 7.126996 6.235601 8.277836 14.915008 7.128085 43 H 6.715606 6.093723 7.445779 14.696238 6.979260 44 H 3.257741 3.958139 4.082526 10.968938 4.115929 45 H 2.515381 4.185041 2.759196 9.212354 3.745355 46 H 5.631210 6.950423 2.986334 9.629686 6.655981 47 H 6.631673 7.912925 3.468296 10.537648 7.735493 48 H 6.078907 6.931772 4.176433 11.319066 6.977636 11 12 13 14 15 11 C 0.000000 12 C 2.521871 0.000000 13 C 3.376538 1.552397 0.000000 14 C 4.787702 2.542295 1.564006 0.000000 15 C 5.880983 3.914509 2.559521 1.532902 0.000000 16 C 5.443590 2.965456 2.519294 1.503169 2.479273 17 C 7.205463 4.782398 4.812479 3.912269 4.669823 18 C 6.664826 4.379522 4.265427 3.667799 4.343456 19 C 10.365984 8.961028 8.922406 8.914774 9.256527 20 C 7.379211 5.359546 5.278035 4.930212 5.474256 21 C 8.372952 6.405196 6.524659 6.142687 6.763632 22 C 9.251406 7.484136 7.590644 7.340286 7.878859 23 C 9.248100 7.672087 7.623009 7.538120 7.927632 24 C 8.357970 6.825593 6.590674 6.593846 6.867443 25 C 7.380987 5.626820 5.335139 5.232166 5.557867 26 C 3.298511 2.514215 1.523577 2.534634 2.995326 27 C 3.715538 3.581480 2.532380 3.619859 3.661986 28 C 4.379190 4.721706 3.806811 4.767105 4.655393 29 C 4.687712 5.080768 4.350507 5.121816 5.094899 30 C 4.358261 4.392346 3.848281 4.420287 4.636207 31 C 3.667637 3.108357 2.562043 3.123455 3.614981 32 H 3.129842 4.455190 5.212031 6.625422 7.624774 33 H 1.081178 2.857385 3.579652 4.861534 5.901357 34 H 4.378960 2.657120 1.921961 2.475972 3.068860 35 H 4.904644 2.737497 2.167646 1.093602 2.154212 36 H 8.124716 5.740394 5.871777 4.948579 5.669384 37 H 8.619720 6.560840 6.817934 6.309395 7.041053 38 H 10.091706 8.347272 8.553597 8.271851 8.857517 39 H 8.603997 7.281101 6.931210 7.069757 7.210106 40 H 6.826499 5.136070 4.615955 4.607000 4.786430 41 H 4.003449 3.821817 2.723782 3.860113 3.813779 42 H 5.520010 6.128684 5.434352 6.172797 6.059306 43 H 5.007390 5.073219 4.697539 5.095315 5.349518 44 H 2.723468 1.091316 2.188169 2.813054 4.223481 45 H 3.300827 1.091453 2.176489 2.731044 4.174187 46 H 6.060766 4.218439 2.781334 2.167862 1.092443 47 H 6.834324 4.708121 3.511275 2.170684 1.092973 48 H 5.862041 4.237242 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735481 6.607681 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719645 3.026245 2.501490 3.716134 1.402242 22 C 5.975444 4.403588 3.772379 2.451178 2.423296 23 C 6.322856 5.203691 4.267625 1.428958 2.798838 24 C 5.540657 4.941974 3.762319 2.451604 2.423591 25 C 4.157490 3.762156 2.485095 3.717191 1.401621 26 C 3.860761 6.240900 5.750921 10.286362 6.758526 27 C 4.869057 7.231766 6.548129 10.520068 7.364668 28 C 6.123421 8.524277 7.900750 11.855018 8.744370 29 C 6.573608 8.983662 8.547366 12.904731 9.541986 30 C 5.868580 8.213063 7.959341 12.724441 9.089802 31 C 4.527047 6.851258 6.606910 11.483764 7.761480 32 H 6.758530 7.930712 7.043815 8.882576 7.136751 33 H 5.722539 7.619968 7.213242 11.281423 8.075558 34 H 2.430956 4.179086 3.163856 7.097581 3.775253 35 H 2.118737 4.261010 4.330079 9.797715 5.699552 36 H 3.489918 1.080586 2.214890 6.603707 2.938924 37 H 4.826187 2.738207 2.728271 4.581821 2.162382 38 H 6.863469 5.067059 4.646696 2.673227 3.406842 39 H 6.182875 5.881435 4.632026 2.674418 3.407154 40 H 3.778453 4.032857 2.685236 4.591847 2.151397 41 H 4.886262 7.128789 6.269240 9.755597 6.899045 42 H 7.638088 10.050613 9.624049 13.922547 10.612539 43 H 6.513910 8.773877 8.661448 13.618662 9.866636 44 H 3.379843 5.136004 5.003900 9.876003 6.124080 45 H 2.551911 3.918839 3.530731 8.121780 4.475402 46 H 2.763979 4.793455 4.183917 8.566041 5.079270 47 H 2.689683 4.480803 4.392783 9.428154 5.578144 48 H 3.434282 5.703983 5.399763 10.234441 6.521949 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426822 1.400862 0.000000 25 C 2.414528 2.788912 2.410298 1.385655 0.000000 26 C 8.032248 9.073196 9.026367 7.917269 6.706582 27 C 8.697554 9.605100 9.358693 8.136142 7.051328 28 C 10.080348 10.988211 10.717688 9.473454 8.413020 29 C 10.841524 11.849041 11.704907 10.515437 9.373686 30 C 10.323879 11.431269 11.449934 10.355109 9.124461 31 C 8.970081 10.101224 10.181089 9.138485 7.876135 32 H 7.917233 8.365084 8.089100 7.319503 6.812160 33 H 9.096726 10.059801 10.113529 9.206215 8.149349 34 H 5.106742 6.000210 5.844637 4.726414 3.533586 35 H 6.800753 8.070076 8.397957 7.541053 6.166345 36 H 2.928518 4.248984 5.272021 5.286248 4.290061 37 H 1.085087 2.132821 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158353 3.409018 3.873519 39 H 3.873716 3.409324 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394010 2.142933 1.084233 41 H 8.249602 9.042500 8.664808 7.390219 6.406715 42 H 11.918936 12.915463 12.742525 11.532538 10.412697 43 H 11.054213 12.213811 12.315566 11.266711 10.003448 44 H 7.090861 8.248154 8.557971 7.779323 6.543231 45 H 5.418963 6.518613 6.814161 6.092889 4.902401 46 H 6.434520 7.421078 7.300057 6.144440 4.914850 47 H 6.773550 7.929200 8.084593 7.121579 5.810541 48 H 7.826556 8.928640 8.928151 7.816274 6.534871 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395957 2.380279 2.723385 2.395500 1.384939 32 H 5.626313 5.611805 6.434430 7.199647 7.211717 33 H 3.139095 3.651128 4.059749 4.058446 3.593008 34 H 3.193686 3.609097 4.993778 5.875527 5.632161 35 H 2.761126 4.038796 4.995883 5.052049 4.099010 36 H 7.294959 8.307921 9.595263 10.023949 9.208584 37 H 8.336531 9.142946 10.512586 11.160001 10.517937 38 H 10.052527 10.629924 12.015183 12.846576 12.382708 39 H 8.139600 8.173570 9.456785 10.591368 10.572982 40 H 5.885290 6.113566 7.452931 8.462785 8.305584 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411441 3.870182 3.380227 2.164331 1.084430 44 H 2.738362 3.986807 4.924684 4.980568 4.046574 45 H 3.459716 4.486824 5.711446 6.134234 5.429872 46 H 3.321291 3.651945 4.734079 5.439958 5.222887 47 H 4.004647 4.723697 5.636631 5.958198 5.404404 48 H 2.663039 3.187350 3.924801 4.234174 3.847352 31 32 33 34 35 31 C 0.000000 32 H 6.474741 0.000000 33 H 3.096641 4.161173 0.000000 34 H 4.431781 5.006259 4.955054 0.000000 35 H 2.827929 7.117711 4.774111 3.479570 0.000000 36 H 7.848879 8.734545 8.544524 5.221370 5.204331 37 H 9.140939 8.379644 9.278449 5.636659 6.814506 38 H 11.036711 9.124259 10.903838 7.024770 8.939323 39 H 9.433591 7.367252 9.477089 5.013442 8.079079 40 H 7.116490 6.442472 7.555957 2.745160 5.623865 41 H 3.368759 5.269163 4.209906 3.169421 4.519594 42 H 3.389588 7.981369 4.825460 6.929591 6.059130 43 H 2.135596 8.002033 4.102811 6.553202 4.570974 44 H 2.802975 5.152989 2.684239 3.639716 2.561260 45 H 4.102921 4.594124 3.789911 2.552692 3.023436 46 H 4.246933 7.399134 6.235506 2.645293 3.062039 47 H 4.425974 8.583117 6.822668 3.878724 2.513591 48 H 3.064512 7.871964 5.722035 3.742022 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306238 0.000000 38 H 4.708675 2.457353 0.000000 39 H 6.300848 4.958543 4.304358 0.000000 40 H 4.762382 4.299319 4.957738 2.473261 0.000000 41 H 8.205808 8.805907 10.089071 7.325665 5.423846 42 H 11.086978 12.243181 13.918266 11.567066 9.481684 43 H 9.720081 11.164953 13.133954 11.536918 9.226429 44 H 6.026938 7.105310 9.057725 8.292721 6.097791 45 H 4.824247 5.524321 7.339420 6.662765 4.587155 46 H 5.804908 6.869981 8.446138 6.371977 4.036497 47 H 5.371498 6.958567 8.857942 7.541259 5.154887 48 H 6.700663 8.106389 9.918053 8.081851 5.697031 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953018 2.522813 0.000000 44 H 4.472757 5.980394 4.525142 0.000000 45 H 4.562842 7.193157 6.080593 1.772827 0.000000 46 H 3.490851 6.395498 6.058333 4.762405 4.401567 47 H 4.892011 6.872574 5.984579 4.908075 4.821360 48 H 3.550090 5.131427 4.545188 4.413757 4.734834 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305668 0.0724291 0.0656209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9870414369 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1263. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 1351 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1907. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 1331 708. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 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 -0.000000053 0.000000093 -0.000000232 2 9 0.000000237 0.000000693 0.000000419 3 9 0.000000123 0.000000838 0.000000171 4 8 -0.000000022 0.000000127 0.000000088 5 7 0.000000433 -0.000000003 0.000000472 6 7 0.000000097 -0.000000198 0.000000430 7 7 0.000000393 -0.000000018 0.000000733 8 7 -0.000000130 -0.000000113 -0.000000180 9 7 -0.000000374 -0.000001538 -0.000000728 10 6 0.000000286 -0.000000287 0.000000713 11 6 0.000000233 0.000000125 0.000000681 12 6 0.000000043 0.000000151 0.000000403 13 6 0.000000012 0.000000172 0.000000086 14 6 -0.000000024 0.000000429 -0.000000038 15 6 -0.000000084 0.000000505 -0.000000301 16 6 -0.000000019 0.000000077 -0.000000065 17 6 -0.000000144 -0.000000324 -0.000000162 18 6 -0.000000066 -0.000000255 -0.000000510 19 6 -0.000000641 -0.000001140 -0.000000926 20 6 -0.000000187 -0.000000599 -0.000000408 21 6 -0.000000189 -0.000000862 -0.000000257 22 6 -0.000000167 -0.000001126 -0.000000537 23 6 -0.000000206 -0.000001115 -0.000000587 24 6 -0.000000276 -0.000000848 -0.000000347 25 6 -0.000000186 -0.000000608 -0.000000477 26 6 0.000000081 0.000000551 0.000000223 27 6 0.000000056 0.000000599 0.000000173 28 6 0.000000192 0.000000787 0.000000246 29 6 0.000000178 0.000001018 0.000000362 30 6 0.000000222 0.000000980 0.000000417 31 6 0.000000245 0.000000682 0.000000412 32 1 0.000000300 -0.000000428 0.000000655 33 1 0.000000381 0.000000297 0.000000755 34 1 -0.000000020 0.000000006 -0.000000185 35 1 0.000000041 0.000000438 0.000000068 36 1 -0.000000199 -0.000000381 -0.000000271 37 1 -0.000000228 -0.000000833 -0.000000339 38 1 -0.000000318 -0.000001246 -0.000000558 39 1 -0.000000364 -0.000000788 -0.000000658 40 1 -0.000000226 -0.000000383 -0.000000462 41 1 0.000000046 0.000000420 0.000000024 42 1 0.000000243 0.000001191 0.000000418 43 1 0.000000300 0.000001111 0.000000533 44 1 0.000000225 0.000000226 0.000000485 45 1 0.000000163 -0.000000101 0.000000241 46 1 -0.000000177 0.000000399 -0.000000384 47 1 -0.000000158 0.000000568 -0.000000389 48 1 -0.000000075 0.000000712 -0.000000208 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001538 RMS 0.000000482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000320 RMS 0.000000047 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= -4.18D-11 DEPred=-1.01D-11 R= 4.14D+00 Trust test= 4.14D+00 RLast= 6.81D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 -1 0 0 -1 -1 -1 -1 ITU= 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00208 0.00314 0.00342 0.00420 0.00693 Eigenvalues --- 0.00849 0.00956 0.01331 0.01483 0.01655 Eigenvalues --- 0.01805 0.01915 0.02037 0.02072 0.02078 Eigenvalues --- 0.02139 0.02150 0.02169 0.02184 0.02194 Eigenvalues --- 0.02203 0.02211 0.02219 0.02236 0.02242 Eigenvalues --- 0.02261 0.02269 0.02286 0.02295 0.02405 Eigenvalues --- 0.02449 0.02500 0.03199 0.04546 0.04780 Eigenvalues --- 0.04888 0.05064 0.05448 0.05546 0.05598 Eigenvalues --- 0.05845 0.05929 0.06537 0.06701 0.07449 Eigenvalues --- 0.07472 0.08510 0.08659 0.09840 0.12720 Eigenvalues --- 0.14921 0.15364 0.15819 0.15903 0.15961 Eigenvalues --- 0.15993 0.16001 0.16002 0.16010 0.16019 Eigenvalues --- 0.16028 0.16098 0.16137 0.16943 0.18126 Eigenvalues --- 0.19091 0.19489 0.20764 0.21668 0.22109 Eigenvalues --- 0.22191 0.22859 0.23070 0.23505 0.23795 Eigenvalues --- 0.24234 0.24562 0.24804 0.24900 0.25010 Eigenvalues --- 0.25114 0.25378 0.25755 0.26233 0.26706 Eigenvalues --- 0.27493 0.28591 0.29548 0.29970 0.30756 Eigenvalues --- 0.32719 0.33564 0.34462 0.34500 0.34552 Eigenvalues --- 0.34685 0.34731 0.34786 0.35066 0.35349 Eigenvalues --- 0.35419 0.35446 0.35482 0.35496 0.35556 Eigenvalues --- 0.35679 0.35915 0.35996 0.36440 0.37006 Eigenvalues --- 0.39749 0.40964 0.41539 0.42242 0.42531 Eigenvalues --- 0.42975 0.44035 0.45490 0.45689 0.46795 Eigenvalues --- 0.46915 0.46964 0.47452 0.47718 0.47839 Eigenvalues --- 0.48076 0.48761 0.49269 0.51544 0.51823 Eigenvalues --- 0.52971 0.54203 0.54352 0.56791 0.59576 Eigenvalues --- 0.62415 0.68012 1.26607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-4.06316637D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08477192D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002470 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 -0.00000 0.00000 -0.00000 -0.00000 3.27903 R2 3.23777 0.00000 0.00000 0.00000 0.00000 3.23777 R3 2.55707 -0.00000 0.00000 -0.00000 -0.00000 2.55707 R4 2.53667 0.00000 0.00000 -0.00000 -0.00000 2.53667 R5 2.64916 -0.00000 0.00000 0.00000 0.00000 2.64916 R6 1.84578 -0.00000 0.00000 -0.00000 -0.00000 1.84578 R7 2.54818 -0.00000 0.00000 -0.00000 -0.00000 2.54818 R8 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R9 2.72919 0.00000 0.00000 0.00000 0.00000 2.72919 R10 2.49586 -0.00000 0.00000 0.00000 0.00000 2.49586 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49618 0.00000 0.00000 0.00000 0.00000 2.49618 R13 2.46433 -0.00000 0.00000 0.00000 0.00000 2.46433 R14 2.60306 -0.00000 0.00000 -0.00000 -0.00000 2.60306 R15 2.19649 0.00000 0.00000 0.00000 0.00000 2.19649 R16 2.04433 0.00000 0.00000 0.00000 0.00000 2.04433 R17 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R18 2.93360 0.00000 0.00000 0.00000 0.00000 2.93361 R19 2.06229 -0.00000 0.00000 -0.00000 -0.00000 2.06229 R20 2.06255 -0.00000 0.00000 -0.00000 -0.00000 2.06255 R21 2.95554 -0.00000 0.00000 -0.00000 -0.00000 2.95554 R22 2.87914 -0.00000 0.00000 -0.00000 -0.00000 2.87914 R23 2.89676 0.00000 0.00000 0.00000 0.00000 2.89676 R24 2.84058 -0.00000 0.00000 0.00000 0.00000 2.84058 R25 2.06661 -0.00000 0.00000 0.00000 0.00000 2.06661 R26 2.06442 -0.00000 0.00000 0.00000 0.00000 2.06442 R27 2.06542 -0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06500 -0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59094 0.00000 0.00000 0.00000 0.00000 2.59095 R30 2.04201 0.00000 0.00000 -0.00000 -0.00000 2.04201 R31 2.77577 0.00000 0.00000 0.00000 0.00000 2.77577 R32 2.70034 -0.00000 0.00000 -0.00000 -0.00000 2.70034 R33 2.64985 0.00000 0.00000 0.00000 0.00000 2.64985 R34 2.64868 0.00000 0.00000 -0.00000 -0.00000 2.64868 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05052 0.00000 0.00000 -0.00000 -0.00000 2.05052 R37 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64725 -0.00000 0.00000 -0.00000 -0.00000 2.64725 R40 2.61851 -0.00000 0.00000 0.00000 0.00000 2.61851 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 2.63625 -0.00000 0.00000 0.00000 0.00000 2.63625 R44 2.63798 -0.00000 0.00000 -0.00000 -0.00000 2.63798 R45 2.61936 -0.00000 0.00000 -0.00000 -0.00000 2.61936 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61876 0.00000 0.00000 0.00000 0.00000 2.61876 R48 2.62818 0.00000 0.00000 -0.00000 -0.00000 2.62818 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61715 0.00000 0.00000 0.00000 0.00000 2.61715 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56465 -0.00000 0.00000 0.00000 0.00000 1.56465 A2 1.85758 0.00000 0.00000 -0.00000 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0.01441 D103 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D104 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D105 -0.01260 0.00000 0.00000 0.00000 0.00000 -0.01260 D106 3.12606 0.00000 0.00000 0.00000 0.00000 3.12607 D107 -3.13848 0.00000 0.00000 -0.00000 -0.00000 -3.13848 D108 0.00019 0.00000 0.00000 -0.00000 -0.00000 0.00019 D109 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D110 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D111 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D112 -3.14090 -0.00000 0.00000 -0.00000 -0.00000 -3.14090 D113 -3.14117 -0.00000 0.00000 -0.00000 -0.00000 -3.14117 D114 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D115 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D116 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D117 0.00007 -0.00000 0.00000 -0.00000 -0.00000 0.00007 D118 -3.14079 -0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D120 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D121 3.13842 0.00000 0.00000 0.00000 0.00000 3.13842 D122 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D123 -0.00389 -0.00000 0.00000 0.00000 0.00000 -0.00389 D124 3.14058 -0.00000 0.00000 -0.00000 -0.00000 3.14058 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 0.000025 0.000004 NO Predicted change in Energy=-1.436963D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963931 7.975235 6.692540 2 9 0 -2.001260 10.812200 2.800648 3 9 0 2.380781 9.369798 -0.041616 4 8 0 1.081693 8.427958 4.472778 5 7 0 1.113068 11.199951 5.092887 6 7 0 2.115475 10.928008 5.952835 7 7 0 2.702508 12.609281 4.559569 8 7 0 -0.488441 7.381195 6.490051 9 7 0 3.763521 4.213867 11.973992 10 6 0 3.041959 11.797870 5.593181 11 6 0 1.480444 12.199205 4.271071 12 6 0 -0.110825 10.433504 5.113686 13 6 0 -0.055747 9.193713 4.181044 14 6 0 -1.351872 8.340599 4.376925 15 6 0 -1.362357 7.116081 3.454844 16 6 0 -1.474214 7.892847 5.806634 17 6 0 -2.183562 7.277736 8.049044 18 6 0 -0.863940 7.032999 7.768806 19 6 0 2.979741 4.694533 11.262892 20 6 0 0.123597 6.439556 8.679950 21 6 0 -0.114787 6.363623 10.059692 22 6 0 0.815680 5.790134 10.909667 23 6 0 2.015254 5.284745 10.389203 24 6 0 2.268891 5.362464 9.013688 25 6 0 1.328777 5.935294 8.172207 26 6 0 0.065412 9.648017 2.731832 27 6 0 1.181922 9.294123 1.974001 28 6 0 1.294459 9.726214 0.661783 29 6 0 0.328212 10.510795 0.052512 30 6 0 -0.790365 10.871019 0.796337 31 6 0 -0.900858 10.438658 2.107409 32 1 0 3.995478 11.851799 6.101324 33 1 0 0.834215 12.593215 3.499002 34 1 0 0.907116 7.988424 5.327389 35 1 0 -2.211778 8.973390 4.140059 36 1 0 -2.733606 7.070139 8.955698 37 1 0 -1.028502 6.771402 10.479517 38 1 0 0.624256 5.738222 11.976015 39 1 0 3.197582 4.971675 8.611807 40 1 0 1.519930 5.989546 7.106337 41 1 0 1.956947 8.682324 2.418507 42 1 0 0.450727 10.829918 -0.976329 43 1 0 -1.578967 11.482782 0.372260 44 1 0 -0.940216 11.085504 4.834441 45 1 0 -0.254942 10.108847 6.145721 46 1 0 -0.479329 6.499208 3.636944 47 1 0 -2.254908 6.511476 3.634832 48 1 0 -1.362599 7.423918 2.406349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911408 0.000000 3 F 8.709741 5.418604 0.000000 4 O 4.636742 4.240900 4.791079 0.000000 5 N 5.438713 3.886354 5.596398 2.840681 0.000000 6 N 5.921688 5.186252 6.199342 3.083751 1.348438 7 N 7.624465 5.333736 5.636369 4.485313 2.190196 8 N 2.553808 5.260430 7.406055 2.762323 4.370332 9 N 9.343459 12.685462 13.148020 9.012157 10.157750 10 C 7.203598 5.848405 6.171193 4.056384 2.080486 11 C 6.592260 4.025940 5.235973 3.797630 1.344936 12 C 4.083635 3.011196 5.823805 2.419727 1.444226 13 C 4.031108 2.882710 4.878374 1.401878 2.494509 14 C 2.845047 3.002527 5.874985 2.437019 3.842450 15 C 3.712931 3.807554 5.596029 2.954757 5.048654 16 C 1.735187 4.223311 7.158519 2.932265 4.259155 17 C 1.713355 6.330193 9.522013 4.977407 5.915269 18 C 2.540889 6.344955 8.774482 4.073721 5.332222 19 C 8.184031 11.569175 12.247806 7.977888 9.158269 20 C 3.980068 7.628973 9.473484 4.750999 6.042138 21 C 4.696023 8.720227 10.830576 6.075085 7.040374 22 C 6.069949 9.945476 11.627301 6.961495 7.949182 23 C 6.759906 10.211333 11.208178 6.764275 7.990906 24 C 6.292593 9.302456 9.903018 5.605939 7.126350 25 C 4.977762 7.982920 8.964899 4.467684 6.102898 26 C 5.259498 2.373014 3.623582 2.356324 3.013414 27 C 6.418112 3.622230 2.346423 2.646540 3.655731 28 C 7.587479 4.076257 1.342347 4.031676 4.673273 29 C 7.833086 3.615181 2.350270 4.944158 5.147457 30 C 6.919188 2.342432 3.607214 4.794723 4.710796 31 C 5.598941 1.353145 4.065700 3.683530 3.680834 32 H 7.988157 6.923590 6.819332 4.781735 3.122521 33 H 6.778667 3.420472 5.031725 4.284723 2.135277 34 H 4.104730 4.776692 5.736383 0.976743 3.226657 35 H 2.842042 2.284637 6.223756 3.354870 4.113399 36 H 2.448292 7.240442 10.601747 6.041255 6.839120 37 H 4.419988 8.731515 11.360859 6.578603 7.294803 38 H 6.767158 10.808606 12.676639 7.983890 8.800391 39 H 7.118230 9.742139 9.741272 5.792619 7.451136 40 H 4.921301 7.361776 7.953641 3.615735 5.600700 41 H 6.556094 4.511077 2.589297 2.247398 3.768671 42 H 8.866829 4.503122 2.594368 5.988346 6.116453 43 H 7.359820 2.554423 4.507282 5.764140 5.441632 44 H 4.149906 2.310157 6.143989 3.358791 2.072648 45 H 3.491408 3.838470 6.765823 2.722264 2.042161 46 H 4.205778 4.649470 5.472871 2.618298 5.172280 47 H 3.463362 4.388215 6.570836 3.938015 5.954073 48 H 4.608649 3.470420 4.877691 3.354518 5.254031 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432703 6.421978 0.000000 9 N 9.167883 11.250884 7.627893 0.000000 10 C 1.320751 1.357191 5.724955 9.937429 0.000000 11 C 2.201712 1.320922 5.658056 11.327535 2.085035 12 C 2.430045 3.599430 3.369505 10.037841 3.468639 13 C 3.295637 4.406513 2.967147 10.005784 4.286204 14 C 4.604419 5.890077 2.476141 10.045526 5.721691 15 C 5.732892 6.922340 3.169621 10.357285 6.774188 16 C 4.703131 6.422221 1.304069 8.888479 5.974160 17 C 6.016668 8.029663 2.305341 7.756307 7.332731 18 C 5.229317 7.356199 1.377481 6.858899 6.534017 19 C 8.234068 10.375675 6.482781 1.162331 9.088833 20 C 5.617021 7.854541 2.461083 5.390125 6.837872 21 C 6.532531 8.786168 3.730604 4.829831 7.710111 22 C 7.256542 9.507083 4.874957 3.508158 8.325517 23 C 7.178985 9.386468 5.085958 2.591288 8.153327 24 C 6.353553 8.517250 4.248164 3.509500 7.328844 25 C 5.520118 7.712353 2.867500 4.831651 6.629945 26 C 4.026909 4.366232 4.423737 11.341231 4.654999 27 C 4.401388 4.470751 5.181131 11.509712 4.777756 28 C 5.487586 5.048506 6.530433 12.823739 5.627095 29 C 6.179174 5.509491 7.204390 13.913099 6.302381 30 C 5.919175 5.420668 6.684939 13.783886 6.209306 31 C 4.911723 4.869183 5.359638 12.563992 5.435427 32 H 2.099964 2.150013 6.343732 9.637429 1.081812 33 H 3.230454 2.148390 6.153125 12.272724 3.145201 34 H 3.239208 5.016502 1.915226 8.159882 4.374937 35 H 5.082500 6.127471 3.320759 10.942018 6.139300 36 H 6.885777 8.919607 3.349169 7.712395 8.186275 37 H 6.903102 9.113015 4.071775 5.633643 8.106189 38 H 8.089271 10.321543 5.833803 3.489792 9.127167 39 H 6.612033 8.660182 4.888190 3.492684 7.465471 40 H 5.106236 7.190647 2.519931 5.646308 6.192159 41 H 4.190429 4.534424 4.924462 10.702247 4.578475 42 H 7.127013 6.235609 8.277836 14.915010 7.128105 43 H 6.715615 6.093733 7.445780 14.696240 6.979273 44 H 3.257738 3.958142 4.082530 10.968944 4.115929 45 H 2.515374 4.185040 2.759197 9.212360 3.745351 46 H 5.631219 6.950418 2.986336 9.629689 6.655986 47 H 6.631676 7.912922 3.468298 10.537650 7.735495 48 H 6.078915 6.931770 4.176435 11.319069 6.977642 11 12 13 14 15 11 C 0.000000 12 C 2.521872 0.000000 13 C 3.376532 1.552397 0.000000 14 C 4.787699 2.542295 1.564005 0.000000 15 C 5.880977 3.914509 2.559521 1.532902 0.000000 16 C 5.443591 2.965459 2.519294 1.503169 2.479273 17 C 7.205475 4.782409 4.812482 3.912268 4.669817 18 C 6.664831 4.379529 4.265430 3.667799 4.343454 19 C 10.365980 8.961034 8.922409 8.914775 9.256529 20 C 7.379214 5.359553 5.278039 4.930213 5.474256 21 C 8.372987 6.405227 6.524676 6.142692 6.763627 22 C 9.251435 7.484163 7.590658 7.340291 7.878855 23 C 9.248098 7.672093 7.623012 7.538121 7.927634 24 C 8.357936 6.825578 6.590664 6.593845 6.867451 25 C 7.380952 5.626802 5.335127 5.232164 5.557875 26 C 3.298505 2.514215 1.523577 2.534634 2.995324 27 C 3.715528 3.581481 2.532380 3.619857 3.661983 28 C 4.379182 4.721707 3.806811 4.767104 4.655389 29 C 4.687709 5.080769 4.350507 5.121814 5.094896 30 C 4.358261 4.392345 3.848281 4.420286 4.636204 31 C 3.667637 3.108356 2.562043 3.123454 3.614979 32 H 3.129842 4.455190 5.212036 6.625423 7.624780 33 H 1.081178 2.857386 3.579641 4.861529 5.901345 34 H 4.378948 2.657120 1.921960 2.475972 3.068862 35 H 4.904646 2.737496 2.167646 1.093602 2.154212 36 H 8.124732 5.740406 5.871781 4.948578 5.669377 37 H 8.619783 6.560889 6.817962 6.309404 7.041044 38 H 10.091755 8.347310 8.553619 8.271857 8.857510 39 H 8.603937 7.281070 6.931191 7.069753 7.210117 40 H 6.826431 5.136028 4.615927 4.606994 4.786446 41 H 4.003436 3.821819 2.723783 3.860112 3.813776 42 H 5.520007 6.128684 5.434352 6.172795 6.059303 43 H 5.007393 5.073218 4.697539 5.095314 5.349516 44 H 2.723474 1.091316 2.188170 2.813056 4.223483 45 H 3.300829 1.091452 2.176489 2.731042 4.174186 46 H 6.060759 4.218441 2.781335 2.167862 1.092443 47 H 6.834319 4.708121 3.511275 2.170683 1.092973 48 H 5.862034 4.237242 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735482 6.607681 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719648 3.026242 2.501491 3.716134 1.402242 22 C 5.975446 4.403586 3.772379 2.451177 2.423296 23 C 6.322857 5.203692 4.267626 1.428957 2.798839 24 C 5.540656 4.941977 3.762320 2.451604 2.423591 25 C 4.157488 3.762159 2.485095 3.717190 1.401621 26 C 3.860761 6.240902 5.750923 10.286365 6.758529 27 C 4.869056 7.231767 6.548129 10.520070 7.364669 28 C 6.123420 8.524277 7.900751 11.855020 8.744371 29 C 6.573607 8.983663 8.547367 12.904733 9.541988 30 C 5.868580 8.213065 7.959343 12.724443 9.089804 31 C 4.527047 6.851262 6.606912 11.483766 7.761483 32 H 6.758526 7.930712 7.043811 8.882565 7.136746 33 H 5.722540 7.619985 7.213248 11.281420 8.075562 34 H 2.430955 4.179088 3.163857 7.097584 3.775256 35 H 2.118737 4.261010 4.330079 9.797716 5.699552 36 H 3.489917 1.080586 2.214891 6.603709 2.938925 37 H 4.826193 2.738199 2.728272 4.581820 2.162382 38 H 6.863472 5.067055 4.646696 2.673226 3.406842 39 H 6.182873 5.881439 4.632027 2.674419 3.407154 40 H 3.778450 4.032863 2.685237 4.591846 2.151398 41 H 4.886260 7.128789 6.269240 9.755600 6.899046 42 H 7.638087 10.050614 9.624049 13.922550 10.612540 43 H 6.513910 8.773880 8.661450 13.618664 9.866639 44 H 3.379849 5.136018 5.003910 9.876009 6.124089 45 H 2.551913 3.918852 3.530739 8.121786 4.475410 46 H 2.763979 4.793448 4.183914 8.566043 5.079270 47 H 2.689682 4.480794 4.392780 9.428156 5.578142 48 H 3.434282 5.703978 5.399762 10.234443 6.521949 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426821 1.400862 0.000000 25 C 2.414527 2.788911 2.410298 1.385655 0.000000 26 C 8.032263 9.073210 9.026370 7.917259 6.706570 27 C 8.697568 9.605113 9.358695 8.136132 7.051316 28 C 10.080361 10.988224 10.717690 9.473444 8.413009 29 C 10.841538 11.849054 11.704909 10.515428 9.373675 30 C 10.323894 11.431282 11.449936 10.355100 9.124451 31 C 8.970096 10.101238 10.181092 9.138476 7.876124 32 H 7.917262 8.365110 8.089091 7.319456 6.812113 33 H 9.096762 10.059831 10.113528 9.206183 8.149316 34 H 5.106757 6.000222 5.844640 4.726405 3.533572 35 H 6.800758 8.070081 8.397958 7.541050 6.166342 36 H 2.928512 4.248980 5.272024 5.286255 4.290068 37 H 1.085087 2.132820 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158353 3.409018 3.873518 39 H 3.873716 3.409324 2.157556 1.084754 2.148078 40 H 3.396254 3.873119 3.394009 2.142932 1.084233 41 H 8.249616 9.042513 8.664810 7.390209 6.406702 42 H 11.918950 12.915475 12.742527 11.532528 10.412686 43 H 11.054228 12.213825 12.315569 11.266702 10.003438 44 H 7.090892 8.248181 8.557978 7.779310 6.543216 45 H 5.418996 6.518642 6.814168 6.092874 4.902383 46 H 6.434514 7.421073 7.300059 6.144450 4.914860 47 H 6.773537 7.929190 8.084595 7.121592 5.810555 48 H 7.826553 8.928637 8.928153 7.816281 6.534878 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395956 2.380279 2.723385 2.395500 1.384939 32 H 5.626327 5.611827 6.434455 7.199671 7.211735 33 H 3.139076 3.651100 4.059720 4.058424 3.592996 34 H 3.193685 3.609096 4.993778 5.875526 5.632160 35 H 2.761126 4.038796 4.995883 5.052050 4.099011 36 H 7.294962 8.307922 9.595263 10.023950 9.208586 37 H 8.336557 9.142970 10.512610 11.160026 10.517963 38 H 10.052548 10.629944 12.015202 12.846596 12.382729 39 H 8.139580 8.173550 9.456764 10.591349 10.572963 40 H 5.885264 6.113539 7.452905 8.462762 8.305561 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411440 3.870182 3.380227 2.164331 1.084429 44 H 2.738362 3.986808 4.924685 4.980567 4.046573 45 H 3.459715 4.486825 5.711447 6.134234 5.429871 46 H 3.321290 3.651943 4.734076 5.439955 5.222885 47 H 4.004645 4.723694 5.636627 5.958194 5.404401 48 H 2.663037 3.187347 3.924797 4.234170 3.847348 31 32 33 34 35 31 C 0.000000 32 H 6.474753 0.000000 33 H 3.096631 4.161173 0.000000 34 H 4.431781 5.006258 4.955039 0.000000 35 H 2.827930 7.117712 4.774113 3.479570 0.000000 36 H 7.848882 8.734546 8.544545 5.221372 5.204330 37 H 9.140966 8.379701 9.278513 5.636682 6.814515 38 H 11.036732 9.124306 10.903887 7.024788 8.939329 39 H 9.433573 7.367175 9.477032 5.013423 8.079073 40 H 7.116466 6.442391 7.555893 2.745126 5.623858 41 H 3.368759 5.269186 4.209877 3.169422 4.519594 42 H 3.389588 7.981395 4.825440 6.929591 6.059130 43 H 2.135596 8.002049 4.102807 6.553201 4.570975 44 H 2.802974 5.152987 2.684249 3.639717 2.561262 45 H 4.102919 4.594118 3.789917 2.552692 3.023433 46 H 4.246932 7.399142 6.235491 2.645297 3.062039 47 H 4.425972 8.583120 6.822659 3.878726 2.513590 48 H 3.064510 7.871973 5.722020 3.742024 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306219 0.000000 38 H 4.708668 2.457351 0.000000 39 H 6.300857 4.958543 4.304358 0.000000 40 H 4.762393 4.299320 4.957737 2.473260 0.000000 41 H 8.205808 8.805930 10.089091 7.325643 5.423816 42 H 11.086978 12.243206 13.918286 11.567047 9.481661 43 H 9.720084 11.164979 13.133975 11.536900 9.226408 44 H 6.026953 7.105361 9.057763 8.292694 6.097756 45 H 4.824261 5.524375 7.339460 6.662734 4.587111 46 H 5.804901 6.869970 8.446129 6.371992 4.036518 47 H 5.371487 6.958545 8.857925 7.541280 5.154916 48 H 6.700657 8.106383 9.918048 8.081860 5.697043 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953017 2.522812 0.000000 44 H 4.472759 5.980393 4.525140 0.000000 45 H 4.562843 7.193157 6.080591 1.772827 0.000000 46 H 3.490848 6.395494 6.058331 4.762408 4.401568 47 H 4.892009 6.872569 5.984577 4.908076 4.821359 48 H 3.550087 5.131422 4.545185 4.413757 4.734833 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305668 0.0724291 0.0656208 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9869016711 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= -0.000028 -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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1115. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 1363 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2812. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 2811 2689. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 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 -0.000000060 -0.000000008 0.000000011 2 9 0.000000187 0.000000702 0.000000390 3 9 0.000000109 0.000000862 0.000000176 4 8 0.000000018 0.000000101 -0.000000129 5 7 -0.000000058 -0.000000008 0.000000544 6 7 0.000000362 -0.000000297 0.000000521 7 7 0.000000315 -0.000000076 0.000000848 8 7 -0.000000064 -0.000000112 -0.000000315 9 7 -0.000000449 -0.000001484 -0.000000808 10 6 0.000000261 -0.000000206 0.000000511 11 6 0.000000460 0.000000143 0.000000706 12 6 0.000000325 0.000000031 0.000000291 13 6 0.000000128 0.000000401 0.000000176 14 6 0.000000014 0.000000256 -0.000000050 15 6 -0.000000136 0.000000531 -0.000000245 16 6 -0.000000087 0.000000092 -0.000000204 17 6 -0.000000133 -0.000000182 -0.000000386 18 6 -0.000000278 -0.000000417 0.000000002 19 6 -0.000000202 -0.000001417 -0.000000552 20 6 -0.000000226 -0.000000554 -0.000000372 21 6 -0.000000262 -0.000000779 -0.000000520 22 6 -0.000000313 -0.000001015 -0.000000501 23 6 -0.000000383 -0.000001038 -0.000000515 24 6 -0.000000336 -0.000000809 -0.000000747 25 6 -0.000000244 -0.000000595 -0.000000492 26 6 0.000000170 0.000000507 0.000000186 27 6 0.000000136 0.000000546 0.000000127 28 6 0.000000075 0.000000841 0.000000214 29 6 0.000000253 0.000000994 0.000000379 30 6 0.000000257 0.000000945 0.000000446 31 6 0.000000131 0.000000791 0.000000264 32 1 0.000000250 -0.000000439 0.000000642 33 1 0.000000335 0.000000355 0.000000762 34 1 -0.000000066 -0.000000050 -0.000000001 35 1 0.000000061 0.000000494 0.000000059 36 1 -0.000000092 -0.000000398 -0.000000314 37 1 -0.000000156 -0.000000799 -0.000000343 38 1 -0.000000273 -0.000001226 -0.000000491 39 1 -0.000000306 -0.000000866 -0.000000626 40 1 -0.000000242 -0.000000426 -0.000000471 41 1 0.000000027 0.000000437 0.000000067 42 1 0.000000253 0.000001186 0.000000444 43 1 0.000000283 0.000001113 0.000000541 44 1 0.000000227 0.000000226 0.000000440 45 1 0.000000087 -0.000000040 0.000000352 46 1 -0.000000138 0.000000423 -0.000000382 47 1 -0.000000157 0.000000552 -0.000000403 48 1 -0.000000064 0.000000714 -0.000000232 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001484 RMS 0.000000482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000199 RMS 0.000000046 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= 1.96D-11 DEPred=-1.44D-11 R=-1.36D+00 Trust test=-1.36D+00 RLast= 8.12D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 -1 0 0 -1 -1 -1 ITU= -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00208 0.00314 0.00342 0.00420 0.00693 Eigenvalues --- 0.00849 0.00956 0.01331 0.01483 0.01655 Eigenvalues --- 0.01805 0.01915 0.02037 0.02072 0.02078 Eigenvalues --- 0.02139 0.02150 0.02169 0.02184 0.02194 Eigenvalues --- 0.02203 0.02211 0.02219 0.02236 0.02242 Eigenvalues --- 0.02261 0.02269 0.02286 0.02295 0.02405 Eigenvalues --- 0.02449 0.02500 0.03199 0.04546 0.04780 Eigenvalues --- 0.04888 0.05064 0.05448 0.05546 0.05598 Eigenvalues --- 0.05845 0.05929 0.06537 0.06701 0.07449 Eigenvalues --- 0.07472 0.08510 0.08659 0.09840 0.12720 Eigenvalues --- 0.14921 0.15364 0.15819 0.15903 0.15961 Eigenvalues --- 0.15993 0.16001 0.16002 0.16010 0.16019 Eigenvalues --- 0.16028 0.16098 0.16137 0.16943 0.18126 Eigenvalues --- 0.19091 0.19489 0.20764 0.21668 0.22109 Eigenvalues --- 0.22191 0.22859 0.23070 0.23505 0.23795 Eigenvalues --- 0.24234 0.24562 0.24804 0.24900 0.25010 Eigenvalues --- 0.25114 0.25378 0.25755 0.26233 0.26706 Eigenvalues --- 0.27493 0.28591 0.29548 0.29970 0.30756 Eigenvalues --- 0.32719 0.33564 0.34462 0.34500 0.34552 Eigenvalues --- 0.34685 0.34731 0.34786 0.35066 0.35349 Eigenvalues --- 0.35419 0.35446 0.35482 0.35496 0.35556 Eigenvalues --- 0.35679 0.35915 0.35996 0.36440 0.37006 Eigenvalues --- 0.39749 0.40964 0.41539 0.42242 0.42531 Eigenvalues --- 0.42975 0.44035 0.45490 0.45689 0.46795 Eigenvalues --- 0.46915 0.46964 0.47452 0.47718 0.47839 Eigenvalues --- 0.48076 0.48761 0.49269 0.51544 0.51823 Eigenvalues --- 0.52971 0.54203 0.54352 0.56791 0.59576 Eigenvalues --- 0.62415 0.68012 1.26607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-3.98918536D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08477187D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002429 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 0.00000 0.00000 0.00000 0.00000 3.27903 R2 3.23777 -0.00000 0.00000 -0.00000 -0.00000 3.23777 R3 2.55707 0.00000 0.00000 0.00000 0.00000 2.55707 R4 2.53667 -0.00000 0.00000 0.00000 0.00000 2.53667 R5 2.64916 0.00000 0.00000 -0.00000 -0.00000 2.64916 R6 1.84578 0.00000 0.00000 0.00000 0.00000 1.84578 R7 2.54818 0.00000 0.00000 0.00000 0.00000 2.54818 R8 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R9 2.72919 -0.00000 0.00000 -0.00000 -0.00000 2.72919 R10 2.49586 0.00000 0.00000 -0.00000 -0.00000 2.49586 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49618 -0.00000 0.00000 -0.00000 -0.00000 2.49618 R13 2.46433 0.00000 0.00000 -0.00000 -0.00000 2.46433 R14 2.60306 0.00000 0.00000 0.00000 0.00000 2.60306 R15 2.19649 -0.00000 0.00000 -0.00000 -0.00000 2.19649 R16 2.04433 -0.00000 0.00000 -0.00000 -0.00000 2.04433 R17 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R18 2.93361 -0.00000 0.00000 -0.00000 -0.00000 2.93360 R19 2.06229 0.00000 0.00000 0.00000 0.00000 2.06229 R20 2.06255 0.00000 0.00000 0.00000 0.00000 2.06255 R21 2.95554 0.00000 0.00000 0.00000 0.00000 2.95554 R22 2.87914 0.00000 0.00000 0.00000 0.00000 2.87914 R23 2.89676 -0.00000 0.00000 -0.00000 -0.00000 2.89676 R24 2.84058 0.00000 0.00000 -0.00000 -0.00000 2.84058 R25 2.06661 0.00000 0.00000 -0.00000 -0.00000 2.06661 R26 2.06442 0.00000 0.00000 -0.00000 -0.00000 2.06442 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59095 -0.00000 0.00000 -0.00000 -0.00000 2.59094 R30 2.04201 -0.00000 0.00000 0.00000 0.00000 2.04201 R31 2.77577 -0.00000 0.00000 -0.00000 -0.00000 2.77577 R32 2.70034 0.00000 0.00000 0.00000 0.00000 2.70034 R33 2.64985 -0.00000 0.00000 -0.00000 -0.00000 2.64985 R34 2.64868 0.00000 0.00000 0.00000 0.00000 2.64868 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05052 -0.00000 0.00000 0.00000 0.00000 2.05052 R37 2.64918 0.00000 0.00000 -0.00000 -0.00000 2.64918 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64725 0.00000 0.00000 0.00000 0.00000 2.64725 R40 2.61851 0.00000 0.00000 -0.00000 -0.00000 2.61851 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 2.63625 0.00000 0.00000 -0.00000 -0.00000 2.63625 R44 2.63798 0.00000 0.00000 0.00000 0.00000 2.63798 R45 2.61936 0.00000 0.00000 0.00000 0.00000 2.61936 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61876 -0.00000 0.00000 -0.00000 -0.00000 2.61876 R48 2.62818 -0.00000 0.00000 0.00000 0.00000 2.62818 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61715 -0.00000 0.00000 -0.00000 -0.00000 2.61715 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56465 0.00000 0.00000 0.00000 0.00000 1.56465 A2 1.85758 -0.00000 0.00000 0.00000 0.00000 1.85758 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.11036 0.00000 0.00000 0.00000 0.00000 2.11036 A5 2.25826 -0.00000 0.00000 -0.00000 -0.00000 2.25826 A6 1.78747 -0.00000 0.00000 -0.00000 -0.00000 1.78747 A7 1.78454 0.00000 0.00000 -0.00000 -0.00000 1.78454 A8 1.96018 0.00000 0.00000 -0.00000 -0.00000 1.96018 A9 2.01053 0.00000 0.00000 0.00000 0.00000 2.01053 A10 2.12142 -0.00000 0.00000 -0.00000 -0.00000 2.12142 A11 2.15121 -0.00000 0.00000 -0.00000 -0.00000 2.15121 A12 1.92827 0.00000 0.00000 0.00000 0.00000 1.92827 A13 2.14580 -0.00000 0.00000 -0.00000 -0.00000 2.14580 A14 2.20906 -0.00000 0.00000 -0.00000 -0.00000 2.20906 A15 1.96613 0.00000 0.00000 0.00000 0.00000 1.96613 A16 1.90001 -0.00000 0.00000 -0.00000 -0.00000 1.90001 A17 1.85811 -0.00000 0.00000 0.00000 0.00000 1.85811 A18 1.92877 -0.00000 0.00000 -0.00000 -0.00000 1.92877 A19 1.91261 -0.00000 0.00000 0.00000 0.00000 1.91261 A20 1.89580 0.00000 0.00000 -0.00000 -0.00000 1.89580 A21 1.91772 0.00000 0.00000 0.00000 0.00000 1.91772 A22 1.92664 0.00000 0.00000 -0.00000 -0.00000 1.92664 A23 1.87161 -0.00000 0.00000 -0.00000 -0.00000 1.87161 A24 1.90814 -0.00000 0.00000 -0.00000 -0.00000 1.90814 A25 1.91361 0.00000 0.00000 -0.00000 -0.00000 1.91361 A26 1.92589 0.00000 0.00000 0.00000 0.00000 1.92589 A27 1.94557 0.00000 0.00000 -0.00000 -0.00000 1.94557 A28 1.92735 -0.00000 0.00000 -0.00000 -0.00000 1.92735 A29 1.88481 -0.00000 0.00000 -0.00000 -0.00000 1.88481 A30 1.91094 0.00000 0.00000 0.00000 0.00000 1.91094 A31 1.90346 0.00000 0.00000 0.00000 0.00000 1.90346 A32 1.89059 -0.00000 0.00000 0.00000 0.00000 1.89059 A33 1.92333 -0.00000 0.00000 -0.00000 -0.00000 1.92333 A34 1.92668 0.00000 0.00000 0.00000 0.00000 1.92668 A35 1.93064 0.00000 0.00000 -0.00000 -0.00000 1.93064 A36 1.89681 0.00000 0.00000 0.00000 0.00000 1.89681 A37 1.89567 -0.00000 0.00000 -0.00000 -0.00000 1.89567 A38 1.88984 -0.00000 0.00000 0.00000 0.00000 1.88984 A39 1.98237 -0.00000 0.00000 -0.00000 -0.00000 1.98237 A40 2.14282 0.00000 0.00000 0.00000 0.00000 2.14282 A41 2.15772 -0.00000 0.00000 -0.00000 -0.00000 2.15772 A42 1.92753 0.00000 0.00000 0.00000 0.00000 1.92753 A43 2.10674 0.00000 0.00000 0.00000 0.00000 2.10675 A44 2.24865 -0.00000 0.00000 -0.00000 -0.00000 2.24865 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08828 -0.00000 0.00000 -0.00000 -0.00000 2.08828 A47 2.20485 0.00000 0.00000 0.00000 0.00000 2.20485 A48 2.11523 -0.00000 0.00000 -0.00000 -0.00000 2.11523 A49 2.09293 -0.00000 0.00000 -0.00000 -0.00000 2.09293 A50 2.07503 0.00000 0.00000 0.00000 0.00000 2.07503 A51 2.10856 0.00000 0.00000 -0.00000 -0.00000 2.10856 A52 2.09844 -0.00000 0.00000 -0.00000 -0.00000 2.09844 A53 2.07604 -0.00000 0.00000 0.00000 0.00000 2.07604 A54 2.09029 0.00000 0.00000 -0.00000 -0.00000 2.09029 A55 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A56 2.09297 -0.00000 0.00000 -0.00000 -0.00000 2.09297 A57 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A58 2.09562 0.00000 0.00000 -0.00000 -0.00000 2.09562 A59 2.09378 -0.00000 0.00000 0.00000 0.00000 2.09378 A60 2.09023 0.00000 0.00000 0.00000 0.00000 2.09023 A61 2.09301 -0.00000 0.00000 -0.00000 -0.00000 2.09301 A62 2.09994 0.00000 0.00000 0.00000 0.00000 2.09994 A63 2.10844 -0.00000 0.00000 -0.00000 -0.00000 2.10844 A64 2.08255 -0.00000 0.00000 -0.00000 -0.00000 2.08255 A65 2.09216 0.00000 0.00000 0.00000 0.00000 2.09216 A66 2.09985 -0.00000 0.00000 -0.00000 -0.00000 2.09985 A67 2.14042 0.00000 0.00000 0.00000 0.00000 2.14042 A68 2.04281 -0.00000 0.00000 -0.00000 -0.00000 2.04281 A69 2.09460 -0.00000 0.00000 -0.00000 -0.00000 2.09460 A70 2.08652 -0.00000 0.00000 -0.00000 -0.00000 2.08652 A71 2.10207 0.00000 0.00000 0.00000 0.00000 2.10207 A72 2.07032 -0.00000 0.00000 -0.00000 -0.00000 2.07032 A73 2.07626 -0.00000 0.00000 -0.00000 -0.00000 2.07625 A74 2.13661 0.00000 0.00000 0.00000 0.00000 2.13661 A75 2.06268 0.00000 0.00000 -0.00000 -0.00000 2.06268 A76 2.10028 -0.00000 0.00000 -0.00000 -0.00000 2.10028 A77 2.12022 0.00000 0.00000 0.00000 0.00000 2.12022 A78 2.08244 0.00000 0.00000 0.00000 0.00000 2.08244 A79 2.11981 0.00000 0.00000 0.00000 0.00000 2.11981 A80 2.08094 -0.00000 0.00000 -0.00000 -0.00000 2.08094 A81 2.08299 0.00000 0.00000 0.00000 0.00000 2.08299 A82 2.05295 -0.00000 0.00000 -0.00000 -0.00000 2.05295 A83 2.14724 -0.00000 0.00000 -0.00000 -0.00000 2.14724 A84 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 A85 3.14243 -0.00000 0.00000 -0.00000 -0.00000 3.14243 D1 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D2 3.11763 0.00000 0.00000 0.00001 0.00001 3.11764 D3 0.00680 -0.00000 0.00000 -0.00000 -0.00000 0.00680 D4 -3.11241 -0.00000 0.00000 0.00000 0.00000 -3.11241 D5 1.26821 -0.00000 0.00000 -0.00000 -0.00000 1.26821 D6 -0.83759 0.00000 0.00000 -0.00000 -0.00000 -0.83759 D7 -2.93621 -0.00000 0.00000 -0.00000 -0.00000 -2.93622 D8 0.00279 0.00000 0.00000 0.00000 0.00000 0.00279 D9 3.11014 -0.00000 0.00000 -0.00000 -0.00000 3.11013 D10 -0.00386 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00106 D121 3.13842 0.00000 0.00000 -0.00000 -0.00000 3.13842 D122 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D123 -0.00389 0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14058 0.00000 0.00000 0.00000 0.00000 3.14058 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 0.000024 0.000004 NO Predicted change in Energy=-1.413468D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963930 7.975234 6.692537 2 9 0 -2.001262 10.812193 2.800646 3 9 0 2.380794 9.369815 -0.041607 4 8 0 1.081695 8.427954 4.472777 5 7 0 1.113059 11.199951 5.092892 6 7 0 2.115477 10.928000 5.952825 7 7 0 2.702487 12.609296 4.559578 8 7 0 -0.488442 7.381186 6.490047 9 7 0 3.763521 4.213866 11.973990 10 6 0 3.041952 11.797872 5.593175 11 6 0 1.480422 12.199219 4.271087 12 6 0 -0.110829 10.433497 5.113689 13 6 0 -0.055746 9.193709 4.181044 14 6 0 -1.351871 8.340592 4.376921 15 6 0 -1.362349 7.116075 3.454838 16 6 0 -1.474215 7.892838 5.806629 17 6 0 -2.183561 7.277738 8.049043 18 6 0 -0.863941 7.032997 7.768803 19 6 0 2.979740 4.694533 11.262891 20 6 0 0.123597 6.439555 8.679948 21 6 0 -0.114768 6.363663 10.059695 22 6 0 0.815698 5.790174 10.909670 23 6 0 2.015252 5.284744 10.389202 24 6 0 2.268871 5.362422 9.013680 25 6 0 1.328758 5.935252 8.172199 26 6 0 0.065415 9.648017 2.731833 27 6 0 1.181929 9.294130 1.974005 28 6 0 1.294469 9.726224 0.661789 29 6 0 0.328221 10.510803 0.052517 30 6 0 -0.790361 10.871021 0.796339 31 6 0 -0.900856 10.438656 2.107410 32 1 0 3.995476 11.851799 6.101308 33 1 0 0.834183 12.593237 3.499031 34 1 0 0.907116 7.988419 5.327388 35 1 0 -2.211777 8.973381 4.140053 36 1 0 -2.733603 7.070143 8.955699 37 1 0 -1.028467 6.771477 10.479523 38 1 0 0.624290 5.738296 11.976024 39 1 0 3.197547 4.971602 8.611796 40 1 0 1.519896 5.989474 7.106325 41 1 0 1.956955 8.682332 2.418513 42 1 0 0.450738 10.829930 -0.976323 43 1 0 -1.578963 11.482783 0.372261 44 1 0 -0.940223 11.085494 4.834445 45 1 0 -0.254946 10.108837 6.145724 46 1 0 -0.479319 6.499204 3.636940 47 1 0 -2.254898 6.511466 3.634824 48 1 0 -1.362589 7.423913 2.406343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911404 0.000000 3 F 8.709744 5.418604 0.000000 4 O 4.636741 4.240901 4.791078 0.000000 5 N 5.438705 3.886353 5.596394 2.840686 0.000000 6 N 5.921687 5.186250 6.199319 3.083744 1.348438 7 N 7.624456 5.333730 5.636367 4.485324 2.190196 8 N 2.553808 5.260429 7.406056 2.762323 4.370334 9 N 9.343459 12.685460 13.148016 9.012154 10.157748 10 C 7.203595 5.848400 6.171172 4.056384 2.080486 11 C 6.592248 4.025936 5.235984 3.797644 1.344936 12 C 4.083626 3.011199 5.823803 2.419728 1.444225 13 C 4.031105 2.882711 4.878374 1.401878 2.494510 14 C 2.845049 3.002527 5.874987 2.437019 3.842451 15 C 3.712939 3.807554 5.596034 2.954755 5.048654 16 C 1.735187 4.223310 7.158521 2.932265 4.259155 17 C 1.713355 6.330188 9.522014 4.977405 5.915259 18 C 2.540889 6.344952 8.774482 4.073719 5.332217 19 C 8.184030 11.569172 12.247803 7.977885 9.158267 20 C 3.980067 7.628970 9.473483 4.750996 6.042133 21 C 4.696024 8.720211 10.830563 6.075070 7.040340 22 C 6.069950 9.945462 11.627288 6.961482 7.949152 23 C 6.759905 10.211330 11.208176 6.764272 7.990903 24 C 6.292591 9.302464 9.903028 5.605950 7.126376 25 C 4.977760 7.982930 8.964910 4.467697 6.102926 26 C 5.259497 2.373014 3.623582 2.356324 3.013412 27 C 6.418113 3.622230 2.346423 2.646539 3.655728 28 C 7.587480 4.076257 1.342347 4.031676 4.673269 29 C 7.833086 3.615181 2.350270 4.944157 5.147453 30 C 6.919187 2.342432 3.607214 4.794723 4.710793 31 C 5.598939 1.353145 4.065700 3.683530 3.680832 32 H 7.988157 6.923585 6.819300 4.781731 3.122521 33 H 6.778650 3.420468 5.031757 4.284744 2.135278 34 H 4.104730 4.776693 5.736383 0.976743 3.226661 35 H 2.842043 2.284636 6.223756 3.354869 4.113399 36 H 2.448293 7.240438 10.601748 6.041252 6.839108 37 H 4.419990 8.731488 11.360836 6.578578 7.294746 38 H 6.767159 10.808585 12.676620 7.983870 8.800345 39 H 7.118228 9.742156 9.741291 5.792640 7.451182 40 H 4.921297 7.361797 7.953665 3.615768 5.600759 41 H 6.556095 4.511077 2.589298 2.247397 3.768669 42 H 8.866829 4.503122 2.594367 5.988346 6.116449 43 H 7.359818 2.554423 4.507282 5.764140 5.441629 44 H 4.149893 2.310159 6.143988 3.358791 2.072646 45 H 3.491398 3.838473 6.765822 2.722265 2.042161 46 H 4.205785 4.649470 5.472875 2.618294 5.172280 47 H 3.463374 4.388216 6.570840 3.938013 5.954074 48 H 4.608656 3.470421 4.877696 3.354515 5.254031 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432707 6.421984 0.000000 9 N 9.167882 11.250891 7.627892 0.000000 10 C 1.320751 1.357191 5.724961 9.937435 0.000000 11 C 2.201712 1.320921 5.658060 11.327538 2.085035 12 C 2.430046 3.599429 3.369503 10.037834 3.468639 13 C 3.295631 4.406516 2.967146 10.005780 4.286201 14 C 4.604417 5.890078 2.476140 10.045524 5.721691 15 C 5.732886 6.922343 3.169619 10.357283 6.774185 16 C 4.703133 6.422223 1.304069 8.888479 5.974162 17 C 6.016666 8.029654 2.305341 7.756307 7.332727 18 C 5.229317 7.356198 1.377481 6.858899 6.534018 19 C 8.234067 10.375681 6.482780 1.162331 9.088839 20 C 5.617020 7.854542 2.461083 5.390125 6.837874 21 C 6.532499 8.786134 3.730600 4.829831 7.710079 22 C 7.256514 9.507054 4.874954 3.508159 8.325489 23 C 7.178984 9.386473 5.085958 2.591288 8.153332 24 C 6.353583 8.517291 4.248166 3.509500 7.328883 25 C 5.520152 7.712394 2.867503 4.831652 6.629986 26 C 4.026897 4.366231 4.423737 11.341227 4.654989 27 C 4.401369 4.470751 5.181131 11.509708 4.777740 28 C 5.487566 5.048502 6.530433 12.823736 5.627076 29 C 6.179157 5.509484 7.204390 13.913096 6.302363 30 C 5.919163 5.420660 6.684939 13.783883 6.209292 31 C 4.911715 4.869177 5.359638 12.563989 5.435417 32 H 2.099964 2.150013 6.343739 9.637438 1.081812 33 H 3.230455 2.148390 6.153129 12.272726 3.145201 34 H 3.239204 5.016513 1.915226 8.159878 4.374940 35 H 5.082500 6.127469 3.320758 10.942017 6.139298 36 H 6.885774 8.919595 3.349169 7.712394 8.186271 37 H 6.903047 9.112953 4.071768 5.633644 8.106131 38 H 8.089227 10.321493 5.833798 3.489794 9.127120 39 H 6.612086 8.660250 4.888193 3.492683 7.465538 40 H 5.106302 7.190723 2.519937 5.646308 6.192235 41 H 4.190408 4.534427 4.924463 10.702243 4.578459 42 H 7.126995 6.235601 8.277836 14.915007 7.128085 43 H 6.715606 6.093723 7.445779 14.696237 6.979260 44 H 3.257742 3.958139 4.082526 10.968937 4.115929 45 H 2.515381 4.185041 2.759196 9.212353 3.745355 46 H 5.631209 6.950423 2.986334 9.629686 6.655981 47 H 6.631673 7.912925 3.468296 10.537648 7.735493 48 H 6.078906 6.931772 4.176433 11.319066 6.977636 11 12 13 14 15 11 C 0.000000 12 C 2.521871 0.000000 13 C 3.376538 1.552397 0.000000 14 C 4.787702 2.542295 1.564006 0.000000 15 C 5.880983 3.914509 2.559521 1.532902 0.000000 16 C 5.443591 2.965456 2.519294 1.503169 2.479273 17 C 7.205463 4.782398 4.812479 3.912269 4.669823 18 C 6.664826 4.379522 4.265427 3.667799 4.343456 19 C 10.365982 8.961027 8.922405 8.914774 9.256527 20 C 7.379211 5.359545 5.278035 4.930212 5.474257 21 C 8.372952 6.405197 6.524659 6.142687 6.763632 22 C 9.251405 7.484136 7.590643 7.340286 7.878859 23 C 9.248099 7.672086 7.623008 7.538119 7.927633 24 C 8.357968 6.825592 6.590673 6.593846 6.867444 25 C 7.380986 5.626819 5.335138 5.232166 5.557867 26 C 3.298511 2.514215 1.523577 2.534635 2.995326 27 C 3.715538 3.581480 2.532380 3.619859 3.661986 28 C 4.379190 4.721706 3.806811 4.767105 4.655393 29 C 4.687713 5.080769 4.350507 5.121816 5.094899 30 C 4.358261 4.392346 3.848281 4.420287 4.636207 31 C 3.667637 3.108357 2.562043 3.123455 3.614981 32 H 3.129842 4.455190 5.212031 6.625422 7.624774 33 H 1.081178 2.857385 3.579652 4.861534 5.901357 34 H 4.378960 2.657120 1.921961 2.475972 3.068860 35 H 4.904644 2.737497 2.167646 1.093602 2.154212 36 H 8.124716 5.740394 5.871777 4.948579 5.669384 37 H 8.619721 6.560840 6.817934 6.309395 7.041053 38 H 10.091706 8.347272 8.553597 8.271851 8.857517 39 H 8.603994 7.281099 6.931209 7.069757 7.210106 40 H 6.826497 5.136069 4.615954 4.607000 4.786431 41 H 4.003449 3.821817 2.723782 3.860113 3.813779 42 H 5.520010 6.128684 5.434352 6.172797 6.059306 43 H 5.007390 5.073219 4.697539 5.095315 5.349518 44 H 2.723468 1.091316 2.188169 2.813054 4.223481 45 H 3.300827 1.091453 2.176489 2.731044 4.174187 46 H 6.060766 4.218439 2.781334 2.167862 1.092443 47 H 6.834324 4.708121 3.511275 2.170684 1.092973 48 H 5.862041 4.237242 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735481 6.607681 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719645 3.026245 2.501490 3.716134 1.402242 22 C 5.975444 4.403588 3.772379 2.451178 2.423296 23 C 6.322856 5.203691 4.267625 1.428957 2.798838 24 C 5.540657 4.941974 3.762319 2.451604 2.423591 25 C 4.157490 3.762156 2.485095 3.717191 1.401621 26 C 3.860761 6.240900 5.750921 10.286362 6.758526 27 C 4.869057 7.231766 6.548129 10.520067 7.364667 28 C 6.123421 8.524277 7.900750 11.855017 8.744370 29 C 6.573608 8.983663 8.547366 12.904730 9.541986 30 C 5.868580 8.213063 7.959341 12.724440 9.089802 31 C 4.527047 6.851259 6.606910 11.483763 7.761480 32 H 6.758530 7.930713 7.043815 8.882574 7.136751 33 H 5.722539 7.619968 7.213242 11.281422 8.075558 34 H 2.430956 4.179086 3.163856 7.097581 3.775253 35 H 2.118737 4.261010 4.330079 9.797715 5.699552 36 H 3.489918 1.080586 2.214890 6.603707 2.938924 37 H 4.826187 2.738207 2.728271 4.581821 2.162382 38 H 6.863469 5.067059 4.646696 2.673227 3.406842 39 H 6.182875 5.881435 4.632026 2.674418 3.407154 40 H 3.778453 4.032857 2.685236 4.591847 2.151397 41 H 4.886262 7.128788 6.269240 9.755596 6.899044 42 H 7.638088 10.050613 9.624049 13.922547 10.612538 43 H 6.513910 8.773877 8.661448 13.618661 9.866636 44 H 3.379843 5.136004 5.003900 9.876002 6.124080 45 H 2.551912 3.918839 3.530730 8.121779 4.475401 46 H 2.763979 4.793455 4.183917 8.566041 5.079271 47 H 2.689683 4.480803 4.392784 9.428155 5.578144 48 H 3.434282 5.703983 5.399763 10.234441 6.521949 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426822 1.400862 0.000000 25 C 2.414528 2.788912 2.410298 1.385655 0.000000 26 C 8.032248 9.073196 9.026367 7.917268 6.706581 27 C 8.697554 9.605100 9.358693 8.136141 7.051328 28 C 10.080348 10.988211 10.717688 9.473453 8.413020 29 C 10.841524 11.849041 11.704906 10.515437 9.373686 30 C 10.323879 11.431269 11.449933 10.355108 9.124461 31 C 8.970081 10.101224 10.181089 9.138484 7.876134 32 H 7.917233 8.365084 8.089099 7.319500 6.812158 33 H 9.096726 10.059801 10.113528 9.206214 8.149348 34 H 5.106742 6.000209 5.844637 4.726413 3.533585 35 H 6.800753 8.070076 8.397957 7.541052 6.166345 36 H 2.928518 4.248984 5.272021 5.286248 4.290061 37 H 1.085087 2.132821 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158353 3.409018 3.873519 39 H 3.873716 3.409324 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394010 2.142933 1.084233 41 H 8.249602 9.042500 8.664807 7.390218 6.406714 42 H 11.918936 12.915462 12.742525 11.532537 10.412696 43 H 11.054213 12.213811 12.315566 11.266710 10.003447 44 H 7.090861 8.248153 8.557970 7.779322 6.543230 45 H 5.418963 6.518613 6.814160 6.092888 4.902400 46 H 6.434520 7.421078 7.300057 6.144441 4.914850 47 H 6.773550 7.929201 8.084594 7.121579 5.810541 48 H 7.826556 8.928640 8.928151 7.816275 6.534872 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395957 2.380279 2.723385 2.395500 1.384939 32 H 5.626313 5.611805 6.434429 7.199647 7.211717 33 H 3.139095 3.651129 4.059749 4.058446 3.593009 34 H 3.193686 3.609097 4.993778 5.875527 5.632161 35 H 2.761126 4.038796 4.995883 5.052050 4.099010 36 H 7.294959 8.307921 9.595263 10.023949 9.208584 37 H 8.336531 9.142946 10.512586 11.160001 10.517938 38 H 10.052527 10.629924 12.015183 12.846576 12.382708 39 H 8.139599 8.173569 9.456783 10.591367 10.572981 40 H 5.885289 6.113565 7.452930 8.462785 8.305583 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411441 3.870182 3.380227 2.164331 1.084430 44 H 2.738362 3.986807 4.924684 4.980568 4.046574 45 H 3.459716 4.486824 5.711446 6.134234 5.429872 46 H 3.321291 3.651945 4.734079 5.439958 5.222887 47 H 4.004647 4.723697 5.636631 5.958198 5.404404 48 H 2.663039 3.187350 3.924801 4.234174 3.847352 31 32 33 34 35 31 C 0.000000 32 H 6.474741 0.000000 33 H 3.096641 4.161173 0.000000 34 H 4.431782 5.006259 4.955054 0.000000 35 H 2.827929 7.117711 4.774111 3.479570 0.000000 36 H 7.848879 8.734546 8.544524 5.221370 5.204331 37 H 9.140939 8.379644 9.278450 5.636659 6.814506 38 H 11.036711 9.124259 10.903838 7.024770 8.939323 39 H 9.433591 7.367248 9.477088 5.013441 8.079078 40 H 7.116489 6.442469 7.555956 2.745159 5.623864 41 H 3.368759 5.269163 4.209907 3.169421 4.519594 42 H 3.389588 7.981369 4.825461 6.929591 6.059130 43 H 2.135596 8.002032 4.102812 6.553202 4.570974 44 H 2.802975 5.152989 2.684238 3.639716 2.561260 45 H 4.102921 4.594124 3.789911 2.552692 3.023436 46 H 4.246933 7.399133 6.235507 2.645293 3.062039 47 H 4.425974 8.583116 6.822668 3.878724 2.513591 48 H 3.064512 7.871963 5.722035 3.742023 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306237 0.000000 38 H 4.708675 2.457353 0.000000 39 H 6.300848 4.958543 4.304358 0.000000 40 H 4.762382 4.299319 4.957738 2.473261 0.000000 41 H 8.205808 8.805907 10.089071 7.325664 5.423844 42 H 11.086978 12.243181 13.918266 11.567065 9.481683 43 H 9.720081 11.164954 13.133954 11.536917 9.226428 44 H 6.026939 7.105311 9.057725 8.292720 6.097790 45 H 4.824247 5.524321 7.339420 6.662763 4.587153 46 H 5.804908 6.869981 8.446138 6.371978 4.036498 47 H 5.371498 6.958567 8.857942 7.541260 5.154888 48 H 6.700663 8.106389 9.918053 8.081851 5.697031 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953018 2.522813 0.000000 44 H 4.472757 5.980394 4.525142 0.000000 45 H 4.562842 7.193157 6.080593 1.772827 0.000000 46 H 3.490851 6.395497 6.058333 4.762405 4.401567 47 H 4.892012 6.872574 5.984579 4.908075 4.821360 48 H 3.550090 5.131427 4.545188 4.413757 4.734835 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305668 0.0724292 0.0656209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9870653058 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= 0.000028 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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2798. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 3280 3018. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2798. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 1109 585. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 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 -0.000000128 0.000000136 -0.000000293 2 9 0.000000255 0.000000688 0.000000414 3 9 0.000000141 0.000000832 0.000000156 4 8 -0.000000049 0.000000115 0.000000147 5 7 0.000000575 -0.000000015 0.000000542 6 7 -0.000000008 -0.000000144 0.000000314 7 7 0.000000477 0.000000069 0.000000688 8 7 -0.000000281 -0.000000085 -0.000000137 9 7 -0.000000444 -0.000001496 -0.000000792 10 6 0.000000273 -0.000000378 0.000000809 11 6 0.000000075 0.000000035 0.000000688 12 6 0.000000053 0.000000198 0.000000427 13 6 -0.000000007 0.000000159 0.000000051 14 6 -0.000000055 0.000000446 -0.000000022 15 6 -0.000000076 0.000000510 -0.000000306 16 6 0.000000157 0.000000017 0.000000006 17 6 -0.000000126 -0.000000354 -0.000000091 18 6 0.000000099 -0.000000241 -0.000000683 19 6 -0.000000311 -0.000001342 -0.000000622 20 6 -0.000000193 -0.000000612 -0.000000399 21 6 -0.000000205 -0.000000842 -0.000000337 22 6 -0.000000361 -0.000001046 -0.000000465 23 6 -0.000000312 -0.000001047 -0.000000717 24 6 -0.000000262 -0.000000820 -0.000000557 25 6 -0.000000276 -0.000000563 -0.000000482 26 6 0.000000079 0.000000557 0.000000203 27 6 0.000000010 0.000000615 0.000000208 28 6 0.000000209 0.000000771 0.000000271 29 6 0.000000170 0.000001030 0.000000339 30 6 0.000000193 0.000000988 0.000000440 31 6 0.000000285 0.000000642 0.000000449 32 1 0.000000324 -0.000000416 0.000000656 33 1 0.000000393 0.000000308 0.000000746 34 1 -0.000000005 0.000000022 -0.000000228 35 1 0.000000046 0.000000429 0.000000065 36 1 -0.000000230 -0.000000387 -0.000000242 37 1 -0.000000218 -0.000000843 -0.000000329 38 1 -0.000000299 -0.000001263 -0.000000507 39 1 -0.000000321 -0.000000810 -0.000000643 40 1 -0.000000219 -0.000000390 -0.000000424 41 1 0.000000046 0.000000423 0.000000011 42 1 0.000000245 0.000001194 0.000000406 43 1 0.000000299 0.000001114 0.000000526 44 1 0.000000233 0.000000216 0.000000494 45 1 0.000000168 -0.000000095 0.000000206 46 1 -0.000000187 0.000000400 -0.000000388 47 1 -0.000000156 0.000000568 -0.000000392 48 1 -0.000000076 0.000000705 -0.000000205 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001496 RMS 0.000000485 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 0.000000054 Search for a local minimum. Step number 127 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 127 DE= -2.14D-11 DEPred=-1.41D-11 R= 1.51D+00 Trust test= 1.51D+00 RLast= 8.07D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 -1 0 0 -1 -1 ITU= -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00208 0.00314 0.00342 0.00420 0.00693 Eigenvalues --- 0.00849 0.00956 0.01331 0.01483 0.01655 Eigenvalues --- 0.01805 0.01915 0.02037 0.02072 0.02078 Eigenvalues --- 0.02139 0.02150 0.02169 0.02184 0.02194 Eigenvalues --- 0.02203 0.02211 0.02219 0.02236 0.02242 Eigenvalues --- 0.02261 0.02269 0.02286 0.02295 0.02405 Eigenvalues --- 0.02449 0.02500 0.03199 0.04546 0.04780 Eigenvalues --- 0.04888 0.05064 0.05448 0.05546 0.05598 Eigenvalues --- 0.05845 0.05929 0.06537 0.06701 0.07449 Eigenvalues --- 0.07472 0.08510 0.08659 0.09840 0.12720 Eigenvalues --- 0.14921 0.15364 0.15819 0.15903 0.15961 Eigenvalues --- 0.15993 0.16001 0.16002 0.16010 0.16019 Eigenvalues --- 0.16028 0.16098 0.16137 0.16943 0.18126 Eigenvalues --- 0.19091 0.19489 0.20764 0.21668 0.22109 Eigenvalues --- 0.22191 0.22859 0.23070 0.23505 0.23795 Eigenvalues --- 0.24234 0.24562 0.24804 0.24900 0.25010 Eigenvalues --- 0.25114 0.25378 0.25755 0.26233 0.26706 Eigenvalues --- 0.27493 0.28591 0.29548 0.29970 0.30756 Eigenvalues --- 0.32719 0.33564 0.34462 0.34500 0.34552 Eigenvalues --- 0.34685 0.34731 0.34786 0.35066 0.35349 Eigenvalues --- 0.35419 0.35446 0.35482 0.35496 0.35556 Eigenvalues --- 0.35679 0.35915 0.35996 0.36440 0.37006 Eigenvalues --- 0.39749 0.40964 0.41539 0.42242 0.42531 Eigenvalues --- 0.42975 0.44035 0.45490 0.45689 0.46795 Eigenvalues --- 0.46915 0.46964 0.47452 0.47718 0.47839 Eigenvalues --- 0.48076 0.48761 0.49269 0.51544 0.51823 Eigenvalues --- 0.52971 0.54203 0.54352 0.56791 0.59576 Eigenvalues --- 0.62415 0.68012 1.26607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-5.01539705D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08477192D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002677 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 -0.00000 0.00000 -0.00000 -0.00000 3.27903 R2 3.23777 0.00000 0.00000 0.00000 0.00000 3.23777 R3 2.55707 -0.00000 0.00000 -0.00000 -0.00000 2.55707 R4 2.53667 0.00000 0.00000 -0.00000 -0.00000 2.53667 R5 2.64916 -0.00000 0.00000 0.00000 0.00000 2.64916 R6 1.84578 -0.00000 0.00000 -0.00000 -0.00000 1.84578 R7 2.54818 -0.00000 0.00000 -0.00000 -0.00000 2.54818 R8 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R9 2.72919 0.00000 0.00000 0.00000 0.00000 2.72919 R10 2.49586 -0.00000 0.00000 0.00000 0.00000 2.49586 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49618 0.00000 0.00000 0.00000 0.00000 2.49618 R13 2.46433 -0.00000 0.00000 -0.00000 -0.00000 2.46433 R14 2.60306 -0.00000 0.00000 -0.00000 -0.00000 2.60306 R15 2.19649 -0.00000 0.00000 0.00000 0.00000 2.19649 R16 2.04433 0.00000 0.00000 0.00000 0.00000 2.04433 R17 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R18 2.93360 0.00000 0.00000 0.00000 0.00000 2.93361 R19 2.06229 -0.00000 0.00000 -0.00000 -0.00000 2.06229 R20 2.06255 -0.00000 0.00000 -0.00000 -0.00000 2.06255 R21 2.95554 -0.00000 0.00000 -0.00000 -0.00000 2.95554 R22 2.87914 -0.00000 0.00000 -0.00000 -0.00000 2.87914 R23 2.89676 0.00000 0.00000 0.00000 0.00000 2.89677 R24 2.84058 -0.00000 0.00000 0.00000 0.00000 2.84058 R25 2.06661 -0.00000 0.00000 0.00000 0.00000 2.06661 R26 2.06442 -0.00000 0.00000 -0.00000 -0.00000 2.06442 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06500 -0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59094 0.00000 0.00000 0.00000 0.00000 2.59095 R30 2.04201 0.00000 0.00000 0.00000 0.00000 2.04201 R31 2.77577 0.00000 0.00000 0.00000 0.00000 2.77577 R32 2.70034 0.00000 0.00000 -0.00000 -0.00000 2.70034 R33 2.64985 0.00000 0.00000 0.00000 0.00000 2.64985 R34 2.64868 -0.00000 0.00000 -0.00000 -0.00000 2.64868 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05052 0.00000 0.00000 -0.00000 -0.00000 2.05052 R37 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64725 -0.00000 0.00000 -0.00000 -0.00000 2.64725 R40 2.61851 0.00000 0.00000 0.00000 0.00000 2.61851 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 2.63625 -0.00000 0.00000 -0.00000 -0.00000 2.63625 R44 2.63798 -0.00000 0.00000 -0.00000 -0.00000 2.63798 R45 2.61936 0.00000 0.00000 -0.00000 -0.00000 2.61936 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61876 0.00000 0.00000 0.00000 0.00000 2.61876 R48 2.62818 0.00000 0.00000 -0.00000 -0.00000 2.62818 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61715 0.00000 0.00000 0.00000 0.00000 2.61715 R51 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56465 -0.00000 0.00000 -0.00000 -0.00000 1.56465 A2 1.85758 0.00000 0.00000 -0.00000 -0.00000 1.85758 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.11036 -0.00000 0.00000 -0.00000 -0.00000 2.11036 A5 2.25826 -0.00000 0.00000 0.00000 0.00000 2.25826 A6 1.78747 0.00000 0.00000 0.00000 0.00000 1.78747 A7 1.78454 -0.00000 0.00000 0.00000 0.00000 1.78454 A8 1.96018 0.00000 0.00000 0.00000 0.00000 1.96018 A9 2.01053 -0.00000 0.00000 -0.00000 -0.00000 2.01053 A10 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A11 2.15121 0.00000 0.00000 0.00000 0.00000 2.15121 A12 1.92827 -0.00000 0.00000 -0.00000 -0.00000 1.92827 A13 2.14580 0.00000 0.00000 0.00000 0.00000 2.14580 A14 2.20906 0.00000 0.00000 0.00000 0.00000 2.20906 A15 1.96613 -0.00000 0.00000 -0.00000 -0.00000 1.96613 A16 1.90001 0.00000 0.00000 0.00000 0.00000 1.90001 A17 1.85811 0.00000 0.00000 -0.00000 -0.00000 1.85811 A18 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A19 1.91261 0.00000 0.00000 -0.00000 -0.00000 1.91261 A20 1.89580 -0.00000 0.00000 0.00000 0.00000 1.89580 A21 1.91772 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000155 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.699937D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963931 7.975234 6.692539 2 9 0 -2.001260 10.812201 2.800648 3 9 0 2.380779 9.369797 -0.041617 4 8 0 1.081693 8.427958 4.472777 5 7 0 1.113069 11.199950 5.092887 6 7 0 2.115475 10.928007 5.952836 7 7 0 2.702511 12.609278 4.559570 8 7 0 -0.488441 7.381196 6.490051 9 7 0 3.763522 4.213869 11.973993 10 6 0 3.041960 11.797868 5.593183 11 6 0 1.480447 12.199203 4.271071 12 6 0 -0.110825 10.433505 5.113685 13 6 0 -0.055748 9.193713 4.181044 14 6 0 -1.351873 8.340600 4.376925 15 6 0 -1.362358 7.116082 3.454844 16 6 0 -1.474214 7.892847 5.806634 17 6 0 -2.183562 7.277734 8.049044 18 6 0 -0.863940 7.032999 7.768806 19 6 0 2.979742 4.694535 11.262893 20 6 0 0.123598 6.439557 8.679950 21 6 0 -0.114789 6.363619 10.059692 22 6 0 0.815678 5.790131 10.909666 23 6 0 2.015254 5.284746 10.389203 24 6 0 2.268893 5.362469 9.013689 25 6 0 1.328779 5.935298 8.172208 26 6 0 0.065412 9.648017 2.731832 27 6 0 1.181921 9.294123 1.974001 28 6 0 1.294458 9.726213 0.661783 29 6 0 0.328211 10.510794 0.052511 30 6 0 -0.790366 10.871019 0.796336 31 6 0 -0.900858 10.438658 2.107409 32 1 0 3.995479 11.851796 6.101327 33 1 0 0.834219 12.593213 3.499001 34 1 0 0.907115 7.988425 5.327388 35 1 0 -2.211778 8.973391 4.140060 36 1 0 -2.733606 7.070136 8.955697 37 1 0 -1.028506 6.771395 10.479516 38 1 0 0.624252 5.738216 11.976015 39 1 0 3.197586 4.971684 8.611809 40 1 0 1.519934 5.989553 7.106339 41 1 0 1.956946 8.682323 2.418507 42 1 0 0.450726 10.829917 -0.976330 43 1 0 -1.578967 11.482782 0.372260 44 1 0 -0.940215 11.085506 4.834441 45 1 0 -0.254942 10.108847 6.145720 46 1 0 -0.479330 6.499208 3.636944 47 1 0 -2.254910 6.511477 3.634833 48 1 0 -1.362601 7.423919 2.406349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911409 0.000000 3 F 8.709741 5.418604 0.000000 4 O 4.636742 4.240900 4.791079 0.000000 5 N 5.438715 3.886355 5.596398 2.840680 0.000000 6 N 5.921689 5.186252 6.199344 3.083751 1.348438 7 N 7.624467 5.333738 5.636370 4.485312 2.190196 8 N 2.553808 5.260430 7.406055 2.762323 4.370331 9 N 9.343460 12.685463 13.148020 9.012158 10.157749 10 C 7.203599 5.848407 6.171195 4.056384 2.080486 11 C 6.592262 4.025942 5.235973 3.797628 1.344936 12 C 4.083637 3.011196 5.823805 2.419727 1.444226 13 C 4.031108 2.882710 4.878374 1.401878 2.494509 14 C 2.845047 3.002527 5.874985 2.437019 3.842450 15 C 3.712930 3.807553 5.596029 2.954758 5.048654 16 C 1.735187 4.223311 7.158518 2.932265 4.259155 17 C 1.713355 6.330193 9.522012 4.977408 5.915270 18 C 2.540889 6.344955 8.774481 4.073721 5.332222 19 C 8.184031 11.569175 12.247807 7.977889 9.158268 20 C 3.980068 7.628973 9.473484 4.750999 6.042137 21 C 4.696023 8.720228 10.830577 6.075087 7.040376 22 C 6.069949 9.945477 11.627302 6.961497 7.949183 23 C 6.759906 10.211333 11.208178 6.764275 7.990904 24 C 6.292593 9.302455 9.903017 5.605938 7.126346 25 C 4.977762 7.982919 8.964898 4.467683 6.102894 26 C 5.259499 2.373014 3.623582 2.356324 3.013414 27 C 6.418112 3.622230 2.346423 2.646540 3.655731 28 C 7.587479 4.076257 1.342347 4.031676 4.673273 29 C 7.833086 3.615181 2.350270 4.944157 5.147458 30 C 6.919188 2.342432 3.607214 4.794723 4.710797 31 C 5.598942 1.353145 4.065700 3.683530 3.680835 32 H 7.988157 6.923592 6.819335 4.781735 3.122521 33 H 6.778670 3.420474 5.031722 4.284721 2.135277 34 H 4.104730 4.776691 5.736383 0.976743 3.226656 35 H 2.842042 2.284637 6.223756 3.354870 4.113400 36 H 2.448292 7.240443 10.601747 6.041255 6.839121 37 H 4.419988 8.731517 11.360860 6.578606 7.294808 38 H 6.767157 10.808607 12.676641 7.983892 8.800394 39 H 7.118230 9.742137 9.741270 5.792617 7.451129 40 H 4.921301 7.361774 7.953638 3.615732 5.600693 41 H 6.556094 4.511076 2.589297 2.247398 3.768671 42 H 8.866829 4.503122 2.594368 5.988346 6.116454 43 H 7.359820 2.554423 4.507282 5.764140 5.441633 44 H 4.149910 2.310157 6.143988 3.358791 2.072648 45 H 3.491409 3.838469 6.765823 2.722264 2.042161 46 H 4.205777 4.649470 5.472871 2.618298 5.172280 47 H 3.463360 4.388214 6.570836 3.938015 5.954073 48 H 4.608648 3.470419 4.877691 3.354518 5.254031 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432702 6.421976 0.000000 9 N 9.167880 11.250880 7.627894 0.000000 10 C 1.320751 1.357191 5.724953 9.937425 0.000000 11 C 2.201712 1.320922 5.658055 11.327533 2.085035 12 C 2.430045 3.599430 3.369505 10.037841 3.468639 13 C 3.295638 4.406513 2.967146 10.005784 4.286204 14 C 4.604418 5.890077 2.476141 10.045527 5.721691 15 C 5.732893 6.922340 3.169622 10.357287 6.774188 16 C 4.703130 6.422221 1.304069 8.888480 5.974159 17 C 6.016668 8.029664 2.305341 7.756307 7.332730 18 C 5.229316 7.356199 1.377481 6.858899 6.534016 19 C 8.234065 10.375671 6.482781 1.162331 9.088829 20 C 5.617019 7.854539 2.461083 5.390126 6.837870 21 C 6.532532 8.786170 3.730605 4.829831 7.710111 22 C 7.256542 9.507083 4.874957 3.508159 8.325517 23 C 7.178982 9.386465 5.085959 2.591288 8.153324 24 C 6.353548 8.517244 4.248164 3.509501 7.328837 25 C 5.520112 7.712347 2.867500 4.831652 6.629938 26 C 4.026910 4.366233 4.423737 11.341231 4.655001 27 C 4.401390 4.470751 5.181131 11.509713 4.777757 28 C 5.487588 5.048507 6.530433 12.823740 5.627097 29 C 6.179176 5.509493 7.204390 13.913100 6.302383 30 C 5.919176 5.420670 6.684939 13.783887 6.209308 31 C 4.911724 4.869184 5.359638 12.563993 5.435429 32 H 2.099965 2.150014 6.343730 9.637424 1.081812 33 H 3.230454 2.148390 6.153124 12.272722 3.145201 34 H 3.239207 5.016501 1.915226 8.159882 4.374936 35 H 5.082499 6.127471 3.320758 10.942018 6.139300 36 H 6.885777 8.919608 3.349170 7.712396 8.186276 37 H 6.903105 9.113020 4.071775 5.633643 8.106193 38 H 8.089274 10.321546 5.833803 3.489793 9.127169 39 H 6.612025 8.660172 4.888190 3.492685 7.465461 40 H 5.106227 7.190638 2.519930 5.646308 6.192149 41 H 4.190431 4.534423 4.924462 10.702248 4.578476 42 H 7.127015 6.235611 8.277835 14.915011 7.128107 43 H 6.715617 6.093736 7.445780 14.696241 6.979275 44 H 3.257738 3.958143 4.082531 10.968944 4.115928 45 H 2.515373 4.185040 2.759197 9.212360 3.745350 46 H 5.631219 6.950418 2.986337 9.629691 6.655986 47 H 6.631676 7.912922 3.468299 10.537652 7.735495 48 H 6.078915 6.931770 4.176435 11.319071 6.977642 11 12 13 14 15 11 C 0.000000 12 C 2.521872 0.000000 13 C 3.376532 1.552397 0.000000 14 C 4.787699 2.542295 1.564005 0.000000 15 C 5.880977 3.914509 2.559521 1.532902 0.000000 16 C 5.443591 2.965459 2.519294 1.503169 2.479272 17 C 7.205477 4.782411 4.812483 3.912268 4.669816 18 C 6.664830 4.379530 4.265430 3.667799 4.343454 19 C 10.365978 8.961034 8.922409 8.914776 9.256531 20 C 7.379213 5.359554 5.278039 4.930213 5.474257 21 C 8.372989 6.405229 6.524678 6.142692 6.763627 22 C 9.251436 7.484165 7.590660 7.340291 7.878856 23 C 9.248096 7.672093 7.623012 7.538122 7.927635 24 C 8.357931 6.825576 6.590664 6.593845 6.867453 25 C 7.380947 5.626800 5.335126 5.232164 5.557877 26 C 3.298505 2.514215 1.523577 2.534634 2.995324 27 C 3.715527 3.581481 2.532380 3.619857 3.661982 28 C 4.379182 4.721707 3.806811 4.767104 4.655389 29 C 4.687709 5.080769 4.350507 5.121814 5.094896 30 C 4.358262 4.392345 3.848281 4.420286 4.636204 31 C 3.667638 3.108356 2.562042 3.123454 3.614979 32 H 3.129842 4.455190 5.212037 6.625423 7.624780 33 H 1.081178 2.857386 3.579640 4.861529 5.901344 34 H 4.378946 2.657120 1.921960 2.475972 3.068862 35 H 4.904646 2.737496 2.167646 1.093602 2.154212 36 H 8.124734 5.740408 5.871782 4.948577 5.669376 37 H 8.619787 6.560893 6.817964 6.309404 7.041043 38 H 10.091758 8.347313 8.553621 8.271858 8.857510 39 H 8.603930 7.281067 6.931190 7.069753 7.210120 40 H 6.826423 5.136024 4.615925 4.606994 4.786449 41 H 4.003435 3.821819 2.723783 3.860112 3.813776 42 H 5.520008 6.128684 5.434352 6.172795 6.059302 43 H 5.007395 5.073218 4.697539 5.095314 5.349515 44 H 2.723474 1.091316 2.188170 2.813057 4.223484 45 H 3.300829 1.091452 2.176488 2.731042 4.174186 46 H 6.060758 4.218442 2.781335 2.167862 1.092443 47 H 6.834319 4.708121 3.511275 2.170683 1.092973 48 H 5.862034 4.237242 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735482 6.607681 5.696574 0.000000 20 C 3.594579 2.534476 1.468873 4.227796 0.000000 21 C 4.719648 3.026241 2.501491 3.716134 1.402242 22 C 5.975446 4.403586 3.772379 2.451177 2.423296 23 C 6.322857 5.203692 4.267626 1.428957 2.798839 24 C 5.540656 4.941978 3.762320 2.451604 2.423591 25 C 4.157488 3.762160 2.485095 3.717191 1.401621 26 C 3.860761 6.240903 5.750923 10.286365 6.758529 27 C 4.869056 7.231767 6.548129 10.520071 7.364669 28 C 6.123420 8.524277 7.900750 11.855020 8.744371 29 C 6.573607 8.983664 8.547367 12.904734 9.541988 30 C 5.868580 8.213066 7.959343 12.724444 9.089805 31 C 4.527047 6.851262 6.606912 11.483767 7.761483 32 H 6.758525 7.930712 7.043809 8.882560 7.136743 33 H 5.722541 7.619987 7.213249 11.281419 8.075562 34 H 2.430955 4.179088 3.163857 7.097585 3.775256 35 H 2.118737 4.261009 4.330079 9.797716 5.699552 36 H 3.489917 1.080586 2.214891 6.603709 2.938925 37 H 4.826193 2.738198 2.728272 4.581820 2.162382 38 H 6.863472 5.067054 4.646696 2.673227 3.406843 39 H 6.182873 5.881440 4.632027 2.674419 3.407154 40 H 3.778450 4.032863 2.685237 4.591847 2.151397 41 H 4.886260 7.128788 6.269240 9.755600 6.899046 42 H 7.638087 10.050614 9.624049 13.922550 10.612540 43 H 6.513910 8.773880 8.661450 13.618665 9.866639 44 H 3.379850 5.136021 5.003911 9.876010 6.124090 45 H 2.551913 3.918854 3.530740 8.121786 4.475411 46 H 2.763978 4.793447 4.183914 8.566045 5.079271 47 H 2.689682 4.480792 4.392780 9.428158 5.578143 48 H 3.434282 5.703977 5.399762 10.234445 6.521950 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426821 1.400862 0.000000 25 C 2.414527 2.788911 2.410298 1.385655 0.000000 26 C 8.032265 9.073211 9.026370 7.917258 6.706569 27 C 8.697569 9.605114 9.358696 8.136131 7.051315 28 C 10.080363 10.988225 10.717690 9.473443 8.413008 29 C 10.841539 11.849055 11.704909 10.515427 9.373674 30 C 10.323895 11.431283 11.449936 10.355099 9.124450 31 C 8.970098 10.101239 10.181092 9.138475 7.876123 32 H 7.917262 8.365109 8.089087 7.319448 6.812106 33 H 9.096764 10.059833 10.113527 9.206179 8.149312 34 H 5.106758 6.000224 5.844640 4.726404 3.533571 35 H 6.800758 8.070081 8.397958 7.541050 6.166342 36 H 2.928511 4.248979 5.272024 5.286255 4.290069 37 H 1.085087 2.132820 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158354 3.409018 3.873519 39 H 3.873716 3.409324 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394009 2.142932 1.084233 41 H 8.249617 9.042514 8.664810 7.390208 6.406701 42 H 11.918951 12.915477 12.742528 11.532527 10.412685 43 H 11.054229 12.213826 12.315569 11.266701 10.003437 44 H 7.090895 8.248183 8.557979 7.779309 6.543215 45 H 5.418999 6.518644 6.814168 6.092873 4.902381 46 H 6.434514 7.421073 7.300060 6.144452 4.914863 47 H 6.773536 7.929190 8.084596 7.121594 5.810558 48 H 7.826553 8.928638 8.928154 7.816282 6.534880 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395956 2.380279 2.723385 2.395500 1.384939 32 H 5.626328 5.611829 6.434458 7.199674 7.211738 33 H 3.139076 3.651098 4.059719 4.058424 3.592997 34 H 3.193685 3.609096 4.993778 5.875526 5.632160 35 H 2.761127 4.038796 4.995883 5.052050 4.099011 36 H 7.294962 8.307922 9.595263 10.023950 9.208586 37 H 8.336559 9.142972 10.512611 11.160028 10.517965 38 H 10.052550 10.629946 12.015204 12.846598 12.382730 39 H 8.139578 8.173548 9.456762 10.591347 10.572962 40 H 5.885261 6.113536 7.452903 8.462760 8.305560 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411440 3.870182 3.380227 2.164331 1.084429 44 H 2.738362 3.986807 4.924684 4.980567 4.046572 45 H 3.459715 4.486825 5.711447 6.134234 5.429871 46 H 3.321290 3.651943 4.734075 5.439954 5.222884 47 H 4.004645 4.723694 5.636627 5.958194 5.404401 48 H 2.663037 3.187347 3.924797 4.234169 3.847348 31 32 33 34 35 31 C 0.000000 32 H 6.474755 0.000000 33 H 3.096632 4.161173 0.000000 34 H 4.431781 5.006257 4.955037 0.000000 35 H 2.827930 7.117712 4.774114 3.479570 0.000000 36 H 7.848883 8.734546 8.544547 5.221373 5.204330 37 H 9.140968 8.379704 9.278518 5.636684 6.814516 38 H 11.036734 9.124307 10.903890 7.024790 8.939329 39 H 9.433571 7.367163 9.477026 5.013422 8.079073 40 H 7.116464 6.442380 7.555886 2.745122 5.623857 41 H 3.368759 5.269188 4.209875 3.169422 4.519594 42 H 3.389588 7.981399 4.825439 6.929591 6.059130 43 H 2.135596 8.002051 4.102808 6.553201 4.570975 44 H 2.802974 5.152987 2.684250 3.639717 2.561263 45 H 4.102919 4.594118 3.789917 2.552692 3.023432 46 H 4.246931 7.399142 6.235490 2.645298 3.062039 47 H 4.425972 8.583120 6.822659 3.878727 2.513590 48 H 3.064510 7.871974 5.722019 3.742025 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306217 0.000000 38 H 4.708667 2.457351 0.000000 39 H 6.300858 4.958543 4.304358 0.000000 40 H 4.762394 4.299320 4.957737 2.473260 0.000000 41 H 8.205808 8.805932 10.089093 7.325641 5.423814 42 H 11.086978 12.243207 13.918288 11.567045 9.481659 43 H 9.720084 11.164981 13.133976 11.536899 9.226406 44 H 6.026956 7.105366 9.057767 8.292691 6.097752 45 H 4.824263 5.524380 7.339464 6.662732 4.587107 46 H 5.804900 6.869969 8.446130 6.371996 4.036522 47 H 5.371485 6.958543 8.857924 7.541284 5.154920 48 H 6.700656 8.106383 9.918049 8.081862 5.697045 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953017 2.522812 0.000000 44 H 4.472758 5.980393 4.525140 0.000000 45 H 4.562844 7.193157 6.080591 1.772827 0.000000 46 H 3.490848 6.395493 6.058331 4.762409 4.401568 47 H 4.892009 6.872569 5.984576 4.908077 4.821358 48 H 3.550087 5.131422 4.545184 4.413757 4.734833 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305668 0.0724292 0.0656208 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9868792958 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= -0.000029 -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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2385. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 1363 733. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2385. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2250 199. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 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 -0.000000033 -0.000000027 0.000000043 2 9 0.000000177 0.000000703 0.000000398 3 9 0.000000096 0.000000865 0.000000187 4 8 0.000000028 0.000000105 -0.000000157 5 7 -0.000000094 0.000000010 0.000000524 6 7 0.000000384 -0.000000325 0.000000557 7 7 0.000000264 -0.000000093 0.000000841 8 7 -0.000000008 -0.000000146 -0.000000284 9 7 -0.000000423 -0.000001501 -0.000000785 10 6 0.000000275 -0.000000183 0.000000490 11 6 0.000000514 0.000000166 0.000000701 12 6 0.000000331 0.000000018 0.000000273 13 6 0.000000155 0.000000398 0.000000196 14 6 0.000000024 0.000000236 -0.000000065 15 6 -0.000000138 0.000000538 -0.000000241 16 6 -0.000000170 0.000000141 -0.000000275 17 6 -0.000000112 -0.000000179 -0.000000400 18 6 -0.000000339 -0.000000425 0.000000091 19 6 -0.000000303 -0.000001355 -0.000000647 20 6 -0.000000230 -0.000000549 -0.000000377 21 6 -0.000000234 -0.000000788 -0.000000537 22 6 -0.000000254 -0.000001041 -0.000000518 23 6 -0.000000390 -0.000001036 -0.000000508 24 6 -0.000000335 -0.000000821 -0.000000684 25 6 -0.000000253 -0.000000598 -0.000000450 26 6 0.000000171 0.000000503 0.000000199 27 6 0.000000165 0.000000538 0.000000102 28 6 0.000000064 0.000000856 0.000000194 29 6 0.000000262 0.000000985 0.000000393 30 6 0.000000271 0.000000941 0.000000434 31 6 0.000000101 0.000000815 0.000000239 32 1 0.000000242 -0.000000442 0.000000639 33 1 0.000000342 0.000000350 0.000000779 34 1 -0.000000077 -0.000000057 0.000000019 35 1 0.000000057 0.000000504 0.000000060 36 1 -0.000000075 -0.000000394 -0.000000346 37 1 -0.000000153 -0.000000797 -0.000000337 38 1 -0.000000266 -0.000001223 -0.000000509 39 1 -0.000000315 -0.000000865 -0.000000619 40 1 -0.000000234 -0.000000431 -0.000000491 41 1 0.000000028 0.000000435 0.000000073 42 1 0.000000253 0.000001183 0.000000453 43 1 0.000000286 0.000001110 0.000000545 44 1 0.000000220 0.000000228 0.000000437 45 1 0.000000075 -0.000000047 0.000000375 46 1 -0.000000128 0.000000421 -0.000000379 47 1 -0.000000160 0.000000552 -0.000000401 48 1 -0.000000064 0.000000719 -0.000000234 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001501 RMS 0.000000484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000162 RMS 0.000000051 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= -2.91D-11 DEPred=-1.70D-11 R= 1.71D+00 Trust test= 1.71D+00 RLast= 8.75D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 -1 0 0 -1 ITU= -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00208 0.00314 0.00342 0.00420 0.00693 Eigenvalues --- 0.00849 0.00956 0.01331 0.01483 0.01655 Eigenvalues --- 0.01805 0.01915 0.02037 0.02072 0.02078 Eigenvalues --- 0.02139 0.02150 0.02169 0.02184 0.02194 Eigenvalues --- 0.02203 0.02211 0.02219 0.02236 0.02242 Eigenvalues --- 0.02261 0.02269 0.02286 0.02295 0.02405 Eigenvalues --- 0.02449 0.02500 0.03199 0.04546 0.04780 Eigenvalues --- 0.04888 0.05064 0.05448 0.05546 0.05598 Eigenvalues --- 0.05845 0.05929 0.06537 0.06701 0.07449 Eigenvalues --- 0.07472 0.08510 0.08659 0.09840 0.12720 Eigenvalues --- 0.14921 0.15364 0.15819 0.15903 0.15961 Eigenvalues --- 0.15993 0.16001 0.16002 0.16010 0.16019 Eigenvalues --- 0.16028 0.16098 0.16137 0.16943 0.18126 Eigenvalues --- 0.19091 0.19489 0.20764 0.21668 0.22109 Eigenvalues --- 0.22191 0.22859 0.23070 0.23505 0.23795 Eigenvalues --- 0.24234 0.24562 0.24804 0.24900 0.25010 Eigenvalues --- 0.25114 0.25378 0.25755 0.26233 0.26706 Eigenvalues --- 0.27493 0.28591 0.29548 0.29970 0.30756 Eigenvalues --- 0.32719 0.33564 0.34462 0.34500 0.34552 Eigenvalues --- 0.34685 0.34731 0.34786 0.35066 0.35349 Eigenvalues --- 0.35419 0.35446 0.35482 0.35496 0.35556 Eigenvalues --- 0.35679 0.35915 0.35996 0.36440 0.37006 Eigenvalues --- 0.39749 0.40964 0.41539 0.42242 0.42531 Eigenvalues --- 0.42975 0.44035 0.45490 0.45689 0.46795 Eigenvalues --- 0.46915 0.46964 0.47452 0.47718 0.47839 Eigenvalues --- 0.48076 0.48761 0.49269 0.51544 0.51823 Eigenvalues --- 0.52971 0.54203 0.54352 0.56791 0.59576 Eigenvalues --- 0.62415 0.68012 1.26607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-5.00038272D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08477186D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002720 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 0.00000 0.00000 0.00000 0.00000 3.27903 R2 3.23777 -0.00000 0.00000 -0.00000 -0.00000 3.23777 R3 2.55707 0.00000 0.00000 0.00000 0.00000 2.55707 R4 2.53667 -0.00000 0.00000 0.00000 0.00000 2.53667 R5 2.64916 0.00000 0.00000 -0.00000 -0.00000 2.64916 R6 1.84578 0.00000 0.00000 0.00000 0.00000 1.84578 R7 2.54818 0.00000 0.00000 0.00000 0.00000 2.54818 R8 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R9 2.72919 -0.00000 0.00000 -0.00000 -0.00000 2.72919 R10 2.49586 0.00000 0.00000 -0.00000 -0.00000 2.49586 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49618 -0.00000 0.00000 -0.00000 -0.00000 2.49618 R13 2.46433 0.00000 0.00000 -0.00000 -0.00000 2.46433 R14 2.60306 0.00000 0.00000 0.00000 0.00000 2.60306 R15 2.19649 -0.00000 0.00000 -0.00000 -0.00000 2.19649 R16 2.04433 -0.00000 0.00000 -0.00000 -0.00000 2.04433 R17 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R18 2.93361 -0.00000 0.00000 -0.00000 -0.00000 2.93360 R19 2.06229 0.00000 0.00000 0.00000 0.00000 2.06229 R20 2.06255 0.00000 0.00000 0.00000 0.00000 2.06255 R21 2.95554 0.00000 0.00000 0.00000 0.00000 2.95554 R22 2.87914 0.00000 0.00000 0.00000 0.00000 2.87914 R23 2.89677 -0.00000 0.00000 -0.00000 -0.00000 2.89676 R24 2.84058 0.00000 0.00000 -0.00000 -0.00000 2.84058 R25 2.06661 0.00000 0.00000 -0.00000 -0.00000 2.06661 R26 2.06442 0.00000 0.00000 0.00000 0.00000 2.06442 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59095 -0.00000 0.00000 -0.00000 -0.00000 2.59094 R30 2.04201 -0.00000 0.00000 -0.00000 -0.00000 2.04201 R31 2.77577 -0.00000 0.00000 -0.00000 -0.00000 2.77577 R32 2.70034 0.00000 0.00000 0.00000 0.00000 2.70034 R33 2.64985 -0.00000 0.00000 -0.00000 -0.00000 2.64985 R34 2.64868 0.00000 0.00000 0.00000 0.00000 2.64868 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05052 -0.00000 0.00000 0.00000 0.00000 2.05052 R37 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64725 0.00000 0.00000 0.00000 0.00000 2.64725 R40 2.61851 -0.00000 0.00000 -0.00000 -0.00000 2.61851 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 2.63625 0.00000 0.00000 0.00000 0.00000 2.63625 R44 2.63798 0.00000 0.00000 0.00000 0.00000 2.63798 R45 2.61936 -0.00000 0.00000 0.00000 0.00000 2.61936 R46 2.04628 0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61876 -0.00000 0.00000 -0.00000 -0.00000 2.61876 R48 2.62818 -0.00000 0.00000 0.00000 0.00000 2.62818 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61715 -0.00000 0.00000 -0.00000 -0.00000 2.61715 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56465 0.00000 0.00000 0.00000 0.00000 1.56465 A2 1.85758 -0.00000 0.00000 0.00000 0.00000 1.85758 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.11036 0.00000 0.00000 0.00000 0.00000 2.11036 A5 2.25826 -0.00000 0.00000 -0.00000 -0.00000 2.25826 A6 1.78747 -0.00000 0.00000 -0.00000 -0.00000 1.78747 A7 1.78454 0.00000 0.00000 -0.00000 -0.00000 1.78454 A8 1.96018 0.00000 0.00000 -0.00000 -0.00000 1.96018 A9 2.01053 0.00000 0.00000 0.00000 0.00000 2.01053 A10 2.12142 -0.00000 0.00000 -0.00000 -0.00000 2.12142 A11 2.15121 -0.00000 0.00000 -0.00000 -0.00000 2.15121 A12 1.92827 0.00000 0.00000 0.00000 0.00000 1.92827 A13 2.14580 -0.00000 0.00000 -0.00000 -0.00000 2.14580 A14 2.20906 -0.00000 0.00000 -0.00000 -0.00000 2.20906 A15 1.96613 0.00000 0.00000 0.00000 0.00000 1.96613 A16 1.90001 -0.00000 0.00000 -0.00000 -0.00000 1.90001 A17 1.85811 -0.00000 0.00000 0.00000 0.00000 1.85811 A18 1.92877 -0.00000 0.00000 -0.00000 -0.00000 1.92877 A19 1.91261 -0.00000 0.00000 0.00000 0.00000 1.91261 A20 1.89580 0.00000 0.00000 -0.00000 -0.00000 1.89580 A21 1.91772 0.00000 0.00000 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0.00000 0.00000 0.01441 D103 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D104 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D105 -0.01260 -0.00000 0.00000 -0.00000 -0.00000 -0.01260 D106 3.12607 -0.00000 0.00000 -0.00000 -0.00000 3.12606 D107 -3.13848 -0.00000 0.00000 0.00000 0.00000 -3.13848 D108 0.00019 -0.00000 0.00000 0.00000 0.00000 0.00019 D109 3.14106 -0.00000 0.00000 -0.00000 -0.00000 3.14106 D110 -0.00037 -0.00000 0.00000 -0.00000 -0.00000 -0.00037 D111 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D112 -3.14090 0.00000 0.00000 0.00000 0.00000 -3.14090 D113 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14117 D114 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D115 0.00026 -0.00000 0.00000 -0.00000 -0.00000 0.00026 D116 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D117 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D120 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D121 3.13842 -0.00000 0.00000 -0.00000 -0.00000 3.13842 D122 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D123 -0.00389 0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14058 0.00000 0.00000 0.00000 0.00000 3.14058 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 0.000027 0.000004 NO Predicted change in Energy=-1.767476D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963930 7.975233 6.692537 2 9 0 -2.001262 10.812193 2.800646 3 9 0 2.380794 9.369816 -0.041607 4 8 0 1.081695 8.427953 4.472777 5 7 0 1.113059 11.199951 5.092892 6 7 0 2.115477 10.927999 5.952824 7 7 0 2.702487 12.609297 4.559578 8 7 0 -0.488442 7.381186 6.490047 9 7 0 3.763521 4.213867 11.973990 10 6 0 3.041952 11.797871 5.593174 11 6 0 1.480422 12.199219 4.271088 12 6 0 -0.110829 10.433497 5.113689 13 6 0 -0.055746 9.193708 4.181044 14 6 0 -1.351871 8.340592 4.376921 15 6 0 -1.362349 7.116075 3.454838 16 6 0 -1.474215 7.892838 5.806629 17 6 0 -2.183561 7.277738 8.049043 18 6 0 -0.863941 7.032996 7.768803 19 6 0 2.979740 4.694533 11.262892 20 6 0 0.123597 6.439555 8.679948 21 6 0 -0.114768 6.363664 10.059695 22 6 0 0.815698 5.790175 10.909671 23 6 0 2.015252 5.284744 10.389202 24 6 0 2.268871 5.362421 9.013680 25 6 0 1.328757 5.935252 8.172199 26 6 0 0.065415 9.648017 2.731833 27 6 0 1.181929 9.294130 1.974005 28 6 0 1.294469 9.726225 0.661789 29 6 0 0.328221 10.510804 0.052517 30 6 0 -0.790361 10.871021 0.796339 31 6 0 -0.900855 10.438656 2.107410 32 1 0 3.995477 11.851798 6.101307 33 1 0 0.834182 12.593238 3.499032 34 1 0 0.907117 7.988419 5.327388 35 1 0 -2.211777 8.973381 4.140053 36 1 0 -2.733603 7.070142 8.955698 37 1 0 -1.028466 6.771478 10.479523 38 1 0 0.624290 5.738297 11.976024 39 1 0 3.197547 4.971601 8.611796 40 1 0 1.519895 5.989473 7.106325 41 1 0 1.956955 8.682332 2.418513 42 1 0 0.450738 10.829930 -0.976323 43 1 0 -1.578963 11.482783 0.372262 44 1 0 -0.940223 11.085494 4.834445 45 1 0 -0.254946 10.108837 6.145724 46 1 0 -0.479319 6.499204 3.636940 47 1 0 -2.254898 6.511466 3.634823 48 1 0 -1.362590 7.423913 2.406343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911404 0.000000 3 F 8.709744 5.418604 0.000000 4 O 4.636741 4.240901 4.791078 0.000000 5 N 5.438705 3.886353 5.596394 2.840686 0.000000 6 N 5.921687 5.186249 6.199318 3.083744 1.348438 7 N 7.624457 5.333730 5.636367 4.485324 2.190196 8 N 2.553808 5.260429 7.406056 2.762323 4.370334 9 N 9.343459 12.685460 13.148016 9.012154 10.157748 10 C 7.203596 5.848400 6.171171 4.056384 2.080486 11 C 6.592248 4.025936 5.235984 3.797645 1.344936 12 C 4.083626 3.011199 5.823803 2.419728 1.444225 13 C 4.031105 2.882711 4.878374 1.401878 2.494510 14 C 2.845049 3.002527 5.874987 2.437019 3.842451 15 C 3.712939 3.807554 5.596034 2.954755 5.048654 16 C 1.735187 4.223310 7.158521 2.932265 4.259155 17 C 1.713355 6.330188 9.522014 4.977405 5.915259 18 C 2.540889 6.344952 8.774482 4.073719 5.332217 19 C 8.184030 11.569172 12.247804 7.977885 9.158267 20 C 3.980067 7.628970 9.473483 4.750996 6.042133 21 C 4.696024 8.720211 10.830563 6.075069 7.040339 22 C 6.069950 9.945462 11.627288 6.961481 7.949152 23 C 6.759905 10.211330 11.208176 6.764272 7.990902 24 C 6.292591 9.302464 9.903028 5.605950 7.126376 25 C 4.977760 7.982930 8.964911 4.467698 6.102927 26 C 5.259497 2.373014 3.623582 2.356324 3.013412 27 C 6.418113 3.622230 2.346423 2.646539 3.655728 28 C 7.587480 4.076257 1.342347 4.031676 4.673269 29 C 7.833087 3.615181 2.350270 4.944157 5.147453 30 C 6.919187 2.342432 3.607214 4.794723 4.710793 31 C 5.598939 1.353145 4.065700 3.683530 3.680832 32 H 7.988157 6.923584 6.819299 4.781731 3.122521 33 H 6.778650 3.420468 5.031758 4.284745 2.135278 34 H 4.104730 4.776693 5.736383 0.976743 3.226661 35 H 2.842043 2.284636 6.223756 3.354869 4.113399 36 H 2.448293 7.240438 10.601748 6.041252 6.839109 37 H 4.419990 8.731487 11.360836 6.578578 7.294745 38 H 6.767159 10.808585 12.676620 7.983870 8.800344 39 H 7.118228 9.742156 9.741292 5.792640 7.451183 40 H 4.921296 7.361797 7.953666 3.615768 5.600760 41 H 6.556095 4.511077 2.589298 2.247397 3.768669 42 H 8.866830 4.503122 2.594367 5.988346 6.116449 43 H 7.359818 2.554423 4.507282 5.764140 5.441629 44 H 4.149894 2.310159 6.143988 3.358791 2.072646 45 H 3.491399 3.838473 6.765822 2.722265 2.042161 46 H 4.205785 4.649470 5.472875 2.618293 5.172280 47 H 3.463373 4.388216 6.570841 3.938013 5.954074 48 H 4.608655 3.470421 4.877696 3.354515 5.254031 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432707 6.421984 0.000000 9 N 9.167882 11.250891 7.627892 0.000000 10 C 1.320751 1.357191 5.724961 9.937434 0.000000 11 C 2.201712 1.320921 5.658060 11.327537 2.085035 12 C 2.430045 3.599429 3.369503 10.037834 3.468639 13 C 3.295631 4.406516 2.967146 10.005780 4.286200 14 C 4.604417 5.890078 2.476140 10.045524 5.721690 15 C 5.732886 6.922343 3.169620 10.357283 6.774184 16 C 4.703133 6.422223 1.304069 8.888479 5.974162 17 C 6.016666 8.029654 2.305341 7.756307 7.332728 18 C 5.229317 7.356198 1.377481 6.858899 6.534019 19 C 8.234067 10.375681 6.482780 1.162331 9.088838 20 C 5.617020 7.854542 2.461083 5.390125 6.837874 21 C 6.532499 8.786134 3.730600 4.829832 7.710079 22 C 7.256513 9.507053 4.874954 3.508159 8.325488 23 C 7.178984 9.386472 5.085958 2.591289 8.153332 24 C 6.353583 8.517291 4.248166 3.509501 7.328884 25 C 5.520152 7.712395 2.867504 4.831652 6.629986 26 C 4.026896 4.366231 4.423737 11.341227 4.654989 27 C 4.401368 4.470751 5.181132 11.509709 4.777739 28 C 5.487565 5.048502 6.530434 12.823736 5.627075 29 C 6.179156 5.509484 7.204390 13.913096 6.302362 30 C 5.919162 5.420660 6.684939 13.783883 6.209292 31 C 4.911714 4.869177 5.359638 12.563989 5.435417 32 H 2.099964 2.150013 6.343739 9.637437 1.081812 33 H 3.230455 2.148390 6.153129 12.272726 3.145201 34 H 3.239203 5.016513 1.915226 8.159878 4.374940 35 H 5.082500 6.127469 3.320758 10.942017 6.139298 36 H 6.885775 8.919595 3.349169 7.712394 8.186271 37 H 6.903046 9.112951 4.071768 5.633645 8.106130 38 H 8.089226 10.321492 5.833798 3.489794 9.127119 39 H 6.612086 8.660251 4.888194 3.492683 7.465538 40 H 5.106302 7.190724 2.519938 5.646308 6.192235 41 H 4.190407 4.534427 4.924463 10.702244 4.578458 42 H 7.126995 6.235600 8.277836 14.915007 7.128084 43 H 6.715605 6.093723 7.445779 14.696237 6.979260 44 H 3.257742 3.958138 4.082526 10.968937 4.115929 45 H 2.515382 4.185041 2.759196 9.212353 3.745356 46 H 5.631209 6.950423 2.986334 9.629687 6.655981 47 H 6.631672 7.912925 3.468296 10.537649 7.735493 48 H 6.078906 6.931772 4.176433 11.319067 6.977635 11 12 13 14 15 11 C 0.000000 12 C 2.521871 0.000000 13 C 3.376539 1.552397 0.000000 14 C 4.787702 2.542295 1.564006 0.000000 15 C 5.880983 3.914509 2.559521 1.532902 0.000000 16 C 5.443591 2.965456 2.519294 1.503169 2.479273 17 C 7.205463 4.782398 4.812479 3.912269 4.669823 18 C 6.664826 4.379522 4.265427 3.667799 4.343456 19 C 10.365982 8.961027 8.922405 8.914774 9.256528 20 C 7.379210 5.359545 5.278035 4.930212 5.474257 21 C 8.372951 6.405196 6.524659 6.142686 6.763632 22 C 9.251404 7.484136 7.590643 7.340286 7.878860 23 C 9.248098 7.672086 7.623008 7.538119 7.927633 24 C 8.357968 6.825592 6.590673 6.593846 6.867444 25 C 7.380986 5.626819 5.335139 5.232166 5.557868 26 C 3.298512 2.514215 1.523578 2.534635 2.995326 27 C 3.715539 3.581480 2.532380 3.619859 3.661986 28 C 4.379191 4.721706 3.806811 4.767105 4.655393 29 C 4.687713 5.080769 4.350507 5.121816 5.094899 30 C 4.358261 4.392346 3.848281 4.420287 4.636207 31 C 3.667637 3.108357 2.562043 3.123455 3.614981 32 H 3.129842 4.455190 5.212030 6.625421 7.624774 33 H 1.081178 2.857385 3.579653 4.861535 5.901357 34 H 4.378960 2.657120 1.921961 2.475972 3.068860 35 H 4.904644 2.737497 2.167646 1.093602 2.154212 36 H 8.124716 5.740395 5.871778 4.948579 5.669384 37 H 8.619719 6.560839 6.817933 6.309395 7.041053 38 H 10.091705 8.347271 8.553597 8.271851 8.857518 39 H 8.603995 7.281099 6.931210 7.069758 7.210107 40 H 6.826498 5.136069 4.615955 4.607000 4.786431 41 H 4.003450 3.821817 2.723782 3.860113 3.813779 42 H 5.520010 6.128684 5.434352 6.172797 6.059306 43 H 5.007390 5.073219 4.697540 5.095315 5.349518 44 H 2.723467 1.091316 2.188169 2.813054 4.223481 45 H 3.300827 1.091453 2.176489 2.731044 4.174187 46 H 6.060767 4.218439 2.781333 2.167862 1.092443 47 H 6.834324 4.708121 3.511275 2.170684 1.092973 48 H 5.862041 4.237242 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735481 6.607681 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719645 3.026245 2.501490 3.716135 1.402242 22 C 5.975444 4.403588 3.772379 2.451178 2.423296 23 C 6.322856 5.203691 4.267625 1.428958 2.798838 24 C 5.540657 4.941974 3.762319 2.451604 2.423591 25 C 4.157490 3.762156 2.485095 3.717191 1.401621 26 C 3.860761 6.240900 5.750921 10.286362 6.758526 27 C 4.869057 7.231766 6.548129 10.520068 7.364667 28 C 6.123421 8.524277 7.900750 11.855017 8.744370 29 C 6.573608 8.983663 8.547366 12.904730 9.541986 30 C 5.868580 8.213063 7.959341 12.724441 9.089802 31 C 4.527047 6.851259 6.606910 11.483763 7.761480 32 H 6.758530 7.930713 7.043815 8.882573 7.136751 33 H 5.722539 7.619968 7.213242 11.281422 8.075558 34 H 2.430956 4.179086 3.163856 7.097581 3.775253 35 H 2.118737 4.261010 4.330079 9.797715 5.699552 36 H 3.489918 1.080586 2.214890 6.603707 2.938924 37 H 4.826187 2.738207 2.728271 4.581821 2.162382 38 H 6.863469 5.067059 4.646696 2.673227 3.406842 39 H 6.182875 5.881435 4.632026 2.674418 3.407154 40 H 3.778453 4.032857 2.685236 4.591847 2.151397 41 H 4.886262 7.128789 6.269240 9.755597 6.899045 42 H 7.638088 10.050613 9.624049 13.922547 10.612538 43 H 6.513910 8.773877 8.661448 13.618661 9.866636 44 H 3.379843 5.136004 5.003900 9.876002 6.124080 45 H 2.551912 3.918839 3.530730 8.121779 4.475401 46 H 2.763980 4.793455 4.183917 8.566042 5.079271 47 H 2.689683 4.480803 4.392784 9.428155 5.578144 48 H 3.434282 5.703983 5.399763 10.234442 6.521949 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426822 1.400862 0.000000 25 C 2.414528 2.788912 2.410298 1.385654 0.000000 26 C 8.032248 9.073196 9.026367 7.917268 6.706581 27 C 8.697554 9.605100 9.358693 8.136141 7.051328 28 C 10.080347 10.988211 10.717688 9.473453 8.413020 29 C 10.841524 11.849040 11.704906 10.515437 9.373686 30 C 10.323879 11.431268 11.449933 10.355108 9.124461 31 C 8.970081 10.101224 10.181089 9.138484 7.876134 32 H 7.917232 8.365083 8.089099 7.319501 6.812158 33 H 9.096725 10.059800 10.113528 9.206215 8.149348 34 H 5.106742 6.000209 5.844637 4.726413 3.533585 35 H 6.800753 8.070076 8.397957 7.541052 6.166345 36 H 2.928518 4.248984 5.272021 5.286248 4.290061 37 H 1.085087 2.132821 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158353 3.409018 3.873519 39 H 3.873716 3.409324 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394010 2.142933 1.084233 41 H 8.249602 9.042500 8.664807 7.390219 6.406714 42 H 11.918936 12.915462 12.742525 11.532537 10.412696 43 H 11.054213 12.213811 12.315566 11.266710 10.003447 44 H 7.090860 8.248153 8.557970 7.779322 6.543230 45 H 5.418962 6.518613 6.814160 6.092888 4.902401 46 H 6.434521 7.421079 7.300058 6.144441 4.914851 47 H 6.773550 7.929201 8.084594 7.121579 5.810541 48 H 7.826557 8.928640 8.928152 7.816275 6.534872 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395957 2.380279 2.723385 2.395500 1.384939 32 H 5.626312 5.611804 6.434428 7.199646 7.211716 33 H 3.139096 3.651130 4.059751 4.058448 3.593010 34 H 3.193686 3.609097 4.993779 5.875527 5.632161 35 H 2.761126 4.038796 4.995883 5.052050 4.099010 36 H 7.294960 8.307921 9.595263 10.023949 9.208584 37 H 8.336531 9.142945 10.512585 11.160001 10.517937 38 H 10.052527 10.629924 12.015182 12.846575 12.382708 39 H 8.139599 8.173570 9.456784 10.591368 10.572982 40 H 5.885289 6.113566 7.452930 8.462785 8.305584 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411441 3.870182 3.380227 2.164331 1.084430 44 H 2.738361 3.986807 4.924684 4.980568 4.046574 45 H 3.459716 4.486824 5.711446 6.134235 5.429872 46 H 3.321291 3.651945 4.734079 5.439957 5.222886 47 H 4.004647 4.723697 5.636631 5.958198 5.404404 48 H 2.663039 3.187350 3.924801 4.234174 3.847352 31 32 33 34 35 31 C 0.000000 32 H 6.474740 0.000000 33 H 3.096642 4.161173 0.000000 34 H 4.431782 5.006258 4.955055 0.000000 35 H 2.827929 7.117711 4.774111 3.479570 0.000000 36 H 7.848880 8.734546 8.544524 5.221370 5.204331 37 H 9.140939 8.379644 9.278448 5.636659 6.814505 38 H 11.036711 9.124258 10.903837 7.024770 8.939322 39 H 9.433591 7.367249 9.477089 5.013442 8.079079 40 H 7.116489 6.442470 7.555957 2.745159 5.623865 41 H 3.368759 5.269161 4.209908 3.169421 4.519594 42 H 3.389588 7.981368 4.825462 6.929592 6.059130 43 H 2.135596 8.002032 4.102812 6.553202 4.570974 44 H 2.802975 5.152989 2.684238 3.639716 2.561260 45 H 4.102921 4.594125 3.789911 2.552692 3.023436 46 H 4.246932 7.399132 6.235507 2.645294 3.062038 47 H 4.425974 8.583116 6.822669 3.878724 2.513591 48 H 3.064512 7.871963 5.722036 3.742023 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306238 0.000000 38 H 4.708676 2.457353 0.000000 39 H 6.300848 4.958543 4.304358 0.000000 40 H 4.762381 4.299319 4.957738 2.473261 0.000000 41 H 8.205808 8.805907 10.089071 7.325664 5.423845 42 H 11.086978 12.243181 13.918266 11.567066 9.481683 43 H 9.720081 11.164953 13.133954 11.536918 9.226429 44 H 6.026939 7.105310 9.057724 8.292720 6.097791 45 H 4.824248 5.524320 7.339419 6.662764 4.587154 46 H 5.804908 6.869981 8.446139 6.371979 4.036498 47 H 5.371498 6.958567 8.857943 7.541260 5.154888 48 H 6.700663 8.106389 9.918053 8.081852 5.697031 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953018 2.522813 0.000000 44 H 4.472757 5.980393 4.525142 0.000000 45 H 4.562842 7.193157 6.080593 1.772827 0.000000 46 H 3.490851 6.395497 6.058333 4.762405 4.401567 47 H 4.892012 6.872574 5.984579 4.908075 4.821360 48 H 3.550090 5.131427 4.545188 4.413756 4.734835 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305668 0.0724292 0.0656209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9870592032 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= 0.000030 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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1903. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2873 880. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 757. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 2856 2396. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 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 -0.000000035 0.000000100 -0.000000231 2 9 0.000000232 0.000000693 0.000000429 3 9 0.000000123 0.000000838 0.000000175 4 8 -0.000000013 0.000000126 0.000000117 5 7 0.000000460 -0.000000054 0.000000495 6 7 0.000000084 -0.000000200 0.000000423 7 7 0.000000436 -0.000000073 0.000000821 8 7 -0.000000081 -0.000000124 -0.000000181 9 7 -0.000000418 -0.000001512 -0.000000767 10 6 0.000000297 -0.000000216 0.000000649 11 6 0.000000240 0.000000178 0.000000657 12 6 0.000000003 0.000000171 0.000000412 13 6 -0.000000012 0.000000109 0.000000065 14 6 -0.000000022 0.000000450 -0.000000054 15 6 -0.000000085 0.000000506 -0.000000303 16 6 -0.000000036 0.000000080 -0.000000046 17 6 -0.000000189 -0.000000329 -0.000000132 18 6 -0.000000076 -0.000000228 -0.000000573 19 6 -0.000000457 -0.000001252 -0.000000754 20 6 -0.000000165 -0.000000621 -0.000000364 21 6 -0.000000216 -0.000000842 -0.000000269 22 6 -0.000000303 -0.000001064 -0.000000497 23 6 -0.000000236 -0.000001092 -0.000000657 24 6 -0.000000237 -0.000000853 -0.000000448 25 6 -0.000000224 -0.000000585 -0.000000512 26 6 0.000000060 0.000000565 0.000000227 27 6 0.000000056 0.000000608 0.000000166 28 6 0.000000203 0.000000785 0.000000249 29 6 0.000000166 0.000001020 0.000000371 30 6 0.000000227 0.000000980 0.000000407 31 6 0.000000265 0.000000669 0.000000418 32 1 0.000000282 -0.000000442 0.000000649 33 1 0.000000357 0.000000301 0.000000738 34 1 -0.000000023 0.000000015 -0.000000207 35 1 0.000000036 0.000000435 0.000000070 36 1 -0.000000196 -0.000000372 -0.000000285 37 1 -0.000000203 -0.000000831 -0.000000341 38 1 -0.000000300 -0.000001240 -0.000000522 39 1 -0.000000347 -0.000000816 -0.000000661 40 1 -0.000000229 -0.000000399 -0.000000454 41 1 0.000000051 0.000000416 0.000000022 42 1 0.000000242 0.000001193 0.000000417 43 1 0.000000301 0.000001110 0.000000532 44 1 0.000000215 0.000000233 0.000000486 45 1 0.000000172 -0.000000116 0.000000243 46 1 -0.000000176 0.000000393 -0.000000383 47 1 -0.000000153 0.000000575 -0.000000387 48 1 -0.000000076 0.000000713 -0.000000208 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001512 RMS 0.000000481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000132 RMS 0.000000034 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= 1.18D-11 DEPred=-1.77D-11 R=-6.69D-01 Trust test=-6.69D-01 RLast= 9.00D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 -1 0 0 ITU= -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00208 0.00314 0.00342 0.00420 0.00693 Eigenvalues --- 0.00849 0.00956 0.01331 0.01483 0.01655 Eigenvalues --- 0.01805 0.01915 0.02037 0.02072 0.02078 Eigenvalues --- 0.02139 0.02150 0.02169 0.02184 0.02194 Eigenvalues --- 0.02203 0.02211 0.02219 0.02236 0.02242 Eigenvalues --- 0.02261 0.02269 0.02286 0.02295 0.02405 Eigenvalues --- 0.02449 0.02500 0.03199 0.04546 0.04780 Eigenvalues --- 0.04888 0.05064 0.05448 0.05546 0.05598 Eigenvalues --- 0.05845 0.05929 0.06537 0.06701 0.07449 Eigenvalues --- 0.07472 0.08510 0.08659 0.09840 0.12720 Eigenvalues --- 0.14921 0.15364 0.15819 0.15903 0.15961 Eigenvalues --- 0.15993 0.16001 0.16002 0.16010 0.16019 Eigenvalues --- 0.16028 0.16098 0.16137 0.16943 0.18126 Eigenvalues --- 0.19091 0.19489 0.20764 0.21668 0.22109 Eigenvalues --- 0.22191 0.22859 0.23070 0.23505 0.23795 Eigenvalues --- 0.24234 0.24562 0.24804 0.24900 0.25010 Eigenvalues --- 0.25114 0.25378 0.25755 0.26233 0.26706 Eigenvalues --- 0.27493 0.28591 0.29548 0.29970 0.30756 Eigenvalues --- 0.32719 0.33564 0.34462 0.34500 0.34552 Eigenvalues --- 0.34685 0.34731 0.34786 0.35066 0.35349 Eigenvalues --- 0.35419 0.35446 0.35482 0.35496 0.35556 Eigenvalues --- 0.35679 0.35915 0.35996 0.36440 0.37006 Eigenvalues --- 0.39749 0.40964 0.41539 0.42242 0.42531 Eigenvalues --- 0.42975 0.44035 0.45490 0.45689 0.46795 Eigenvalues --- 0.46915 0.46964 0.47452 0.47718 0.47839 Eigenvalues --- 0.48076 0.48761 0.49269 0.51544 0.51823 Eigenvalues --- 0.52971 0.54203 0.54352 0.56791 0.59576 Eigenvalues --- 0.62415 0.68012 1.26607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-1.72095431D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08477192D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001399 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 -0.00000 0.00000 -0.00000 -0.00000 3.27903 R2 3.23777 0.00000 0.00000 0.00000 0.00000 3.23777 R3 2.55707 -0.00000 0.00000 -0.00000 -0.00000 2.55707 R4 2.53667 0.00000 0.00000 -0.00000 -0.00000 2.53667 R5 2.64916 -0.00000 0.00000 -0.00000 -0.00000 2.64916 R6 1.84578 -0.00000 0.00000 -0.00000 -0.00000 1.84578 R7 2.54818 -0.00000 0.00000 -0.00000 -0.00000 2.54818 R8 2.54156 0.00000 0.00000 -0.00000 -0.00000 2.54156 R9 2.72919 0.00000 0.00000 0.00000 0.00000 2.72919 R10 2.49586 0.00000 0.00000 0.00000 0.00000 2.49586 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49618 0.00000 0.00000 0.00000 0.00000 2.49618 R13 2.46433 0.00000 0.00000 0.00000 0.00000 2.46433 R14 2.60306 -0.00000 0.00000 -0.00000 -0.00000 2.60306 R15 2.19649 0.00000 0.00000 0.00000 0.00000 2.19649 R16 2.04433 0.00000 0.00000 0.00000 0.00000 2.04433 R17 2.04313 0.00000 0.00000 -0.00000 -0.00000 2.04313 R18 2.93360 0.00000 0.00000 0.00000 0.00000 2.93360 R19 2.06229 0.00000 0.00000 -0.00000 -0.00000 2.06229 R20 2.06255 -0.00000 0.00000 -0.00000 -0.00000 2.06255 R21 2.95554 -0.00000 0.00000 -0.00000 -0.00000 2.95554 R22 2.87914 -0.00000 0.00000 -0.00000 -0.00000 2.87914 R23 2.89676 0.00000 0.00000 0.00000 0.00000 2.89676 R24 2.84058 -0.00000 0.00000 0.00000 0.00000 2.84058 R25 2.06661 -0.00000 0.00000 -0.00000 -0.00000 2.06661 R26 2.06442 -0.00000 0.00000 0.00000 0.00000 2.06442 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06500 -0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59094 0.00000 0.00000 0.00000 0.00000 2.59095 R30 2.04201 0.00000 0.00000 0.00000 0.00000 2.04201 R31 2.77577 0.00000 0.00000 0.00000 0.00000 2.77577 R32 2.70034 -0.00000 0.00000 -0.00000 -0.00000 2.70034 R33 2.64985 0.00000 0.00000 0.00000 0.00000 2.64985 R34 2.64868 0.00000 0.00000 0.00000 0.00000 2.64868 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05052 0.00000 0.00000 -0.00000 -0.00000 2.05052 R37 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64725 -0.00000 0.00000 -0.00000 -0.00000 2.64725 R40 2.61851 0.00000 0.00000 0.00000 0.00000 2.61851 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 2.63625 -0.00000 0.00000 0.00000 0.00000 2.63625 R44 2.63798 -0.00000 0.00000 -0.00000 -0.00000 2.63798 R45 2.61936 -0.00000 0.00000 -0.00000 -0.00000 2.61936 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61876 0.00000 0.00000 0.00000 0.00000 2.61876 R48 2.62818 -0.00000 0.00000 -0.00000 -0.00000 2.62818 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61715 0.00000 0.00000 0.00000 0.00000 2.61715 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56465 -0.00000 0.00000 0.00000 0.00000 1.56465 A2 1.85758 0.00000 0.00000 0.00000 0.00000 1.85758 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.11036 -0.00000 0.00000 -0.00000 -0.00000 2.11036 A5 2.25826 0.00000 0.00000 0.00000 0.00000 2.25826 A6 1.78747 0.00000 0.00000 0.00000 0.00000 1.78747 A7 1.78454 0.00000 0.00000 0.00000 0.00000 1.78454 A8 1.96018 -0.00000 0.00000 -0.00000 -0.00000 1.96018 A9 2.01053 -0.00000 0.00000 -0.00000 -0.00000 2.01053 A10 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A11 2.15121 0.00000 0.00000 0.00000 0.00000 2.15121 A12 1.92827 -0.00000 0.00000 -0.00000 -0.00000 1.92827 A13 2.14580 0.00000 0.00000 0.00000 0.00000 2.14580 A14 2.20906 0.00000 0.00000 0.00000 0.00000 2.20906 A15 1.96613 -0.00000 0.00000 -0.00000 -0.00000 1.96613 A16 1.90001 0.00000 0.00000 0.00000 0.00000 1.90001 A17 1.85811 0.00000 0.00000 -0.00000 -0.00000 1.85811 A18 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A19 1.91261 0.00000 0.00000 -0.00000 -0.00000 1.91261 A20 1.89580 0.00000 0.00000 0.00000 0.00000 1.89580 A21 1.91772 -0.00000 0.00000 -0.00000 -0.00000 1.91772 A22 1.92664 -0.00000 0.00000 0.00000 0.00000 1.92664 A23 1.87161 0.00000 0.00000 -0.00000 -0.00000 1.87161 A24 1.90814 0.00000 0.00000 0.00000 0.00000 1.90814 A25 1.91361 -0.00000 0.00000 -0.00000 -0.00000 1.91361 A26 1.92589 -0.00000 0.00000 0.00000 0.00000 1.92589 A27 1.94557 -0.00000 0.00000 0.00000 0.00000 1.94557 A28 1.92735 0.00000 0.00000 0.00000 0.00000 1.92735 A29 1.88481 0.00000 0.00000 0.00000 0.00000 1.88481 A30 1.91094 -0.00000 0.00000 -0.00000 -0.00000 1.91094 A31 1.90346 -0.00000 0.00000 -0.00000 -0.00000 1.90346 A32 1.89059 0.00000 0.00000 -0.00000 -0.00000 1.89059 A33 1.92333 0.00000 0.00000 0.00000 0.00000 1.92333 A34 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A35 1.93064 -0.00000 0.00000 0.00000 0.00000 1.93064 A36 1.89681 -0.00000 0.00000 -0.00000 -0.00000 1.89681 A37 1.89567 -0.00000 0.00000 0.00000 0.00000 1.89567 A38 1.88984 0.00000 0.00000 -0.00000 -0.00000 1.88984 A39 1.98237 0.00000 0.00000 0.00000 0.00000 1.98237 A40 2.14282 -0.00000 0.00000 -0.00000 -0.00000 2.14282 A41 2.15772 0.00000 0.00000 0.00000 0.00000 2.15772 A42 1.92753 -0.00000 0.00000 -0.00000 -0.00000 1.92753 A43 2.10675 -0.00000 0.00000 -0.00000 -0.00000 2.10674 A44 2.24865 0.00000 0.00000 0.00000 0.00000 2.24865 A45 1.98996 0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08828 0.00000 0.00000 0.00000 0.00000 2.08828 A47 2.20485 -0.00000 0.00000 -0.00000 -0.00000 2.20485 A48 2.11523 0.00000 0.00000 0.00000 0.00000 2.11523 A49 2.09293 -0.00000 0.00000 0.00000 0.00000 2.09293 A50 2.07503 -0.00000 0.00000 -0.00000 -0.00000 2.07503 A51 2.10856 -0.00000 0.00000 0.00000 0.00000 2.10856 A52 2.09844 0.00000 0.00000 0.00000 0.00000 2.09844 A53 2.07604 0.00000 0.00000 -0.00000 -0.00000 2.07604 A54 2.09029 0.00000 0.00000 0.00000 0.00000 2.09029 A55 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A56 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A57 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09377 A58 2.09562 0.00000 0.00000 0.00000 0.00000 2.09562 A59 2.09378 0.00000 0.00000 -0.00000 -0.00000 2.09378 A60 2.09023 -0.00000 0.00000 -0.00000 -0.00000 2.09023 A61 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A62 2.09994 -0.00000 0.00000 -0.00000 -0.00000 2.09994 A63 2.10844 0.00000 0.00000 0.00000 0.00000 2.10844 A64 2.08255 -0.00000 0.00000 0.00000 0.00000 2.08255 A65 2.09216 0.00000 0.00000 -0.00000 -0.00000 2.09216 A66 2.09985 0.00000 0.00000 0.00000 0.00000 2.09985 A67 2.14042 -0.00000 0.00000 -0.00000 -0.00000 2.14042 A68 2.04281 0.00000 0.00000 0.00000 0.00000 2.04281 A69 2.09460 0.00000 0.00000 0.00000 0.00000 2.09460 A70 2.08652 0.00000 0.00000 0.00000 0.00000 2.08652 A71 2.10207 -0.00000 0.00000 -0.00000 -0.00000 2.10207 A72 2.07032 0.00000 0.00000 -0.00000 -0.00000 2.07032 A73 2.07625 0.00000 0.00000 0.00000 0.00000 2.07626 A74 2.13661 -0.00000 0.00000 -0.00000 -0.00000 2.13661 A75 2.06268 -0.00000 0.00000 0.00000 0.00000 2.06268 A76 2.10028 0.00000 0.00000 0.00000 0.00000 2.10028 A77 2.12022 -0.00000 0.00000 -0.00000 -0.00000 2.12022 A78 2.08244 -0.00000 0.00000 -0.00000 -0.00000 2.08244 A79 2.11981 -0.00000 0.00000 -0.00000 -0.00000 2.11981 A80 2.08094 0.00000 0.00000 0.00000 0.00000 2.08094 A81 2.08299 -0.00000 0.00000 -0.00000 -0.00000 2.08299 A82 2.05295 0.00000 0.00000 0.00000 0.00000 2.05295 A83 2.14724 0.00000 0.00000 0.00000 0.00000 2.14724 A84 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 A85 3.14243 0.00000 0.00000 0.00000 0.00000 3.14243 D1 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D2 3.11764 -0.00000 0.00000 -0.00000 -0.00000 3.11764 D3 0.00680 0.00000 0.00000 0.00000 0.00000 0.00680 D4 -3.11241 0.00000 0.00000 -0.00000 -0.00000 -3.11241 D5 1.26821 0.00000 0.00000 0.00000 0.00000 1.26821 D6 -0.83759 -0.00000 0.00000 0.00000 0.00000 -0.83759 D7 -2.93622 -0.00000 0.00000 0.00000 0.00000 -2.93622 D8 0.00279 -0.00000 0.00000 -0.00000 -0.00000 0.00279 D9 3.11013 0.00000 0.00000 0.00000 0.00000 3.11014 D10 -0.00386 0.00000 0.00000 0.00000 0.00000 -0.00386 D11 -3.13549 -0.00000 0.00000 -0.00000 -0.00000 -3.13549 D12 -3.10744 -0.00000 0.00000 -0.00000 -0.00000 -3.10744 D13 0.04412 -0.00000 0.00000 -0.00000 -0.00000 0.04412 D14 -1.56806 -0.00000 0.00000 -0.00001 -0.00001 -1.56807 D15 2.56941 -0.00000 0.00000 -0.00001 -0.00001 2.56940 D16 0.52870 -0.00000 0.00000 -0.00001 -0.00001 0.52869 D17 1.53181 -0.00000 0.00000 -0.00001 -0.00001 1.53180 D18 -0.61391 -0.00000 0.00000 -0.00001 -0.00001 -0.61392 D19 -2.65462 -0.00000 0.00000 -0.00001 -0.00001 -2.65463 D20 -0.00092 -0.00000 0.00000 0.00000 0.00000 -0.00092 D21 3.13317 0.00000 0.00000 0.00000 0.00000 3.13317 D22 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D23 -3.13523 -0.00000 0.00000 -0.00000 -0.00000 -3.13523 D24 0.00303 -0.00000 0.00000 -0.00000 -0.00000 0.00303 D25 3.13420 0.00000 0.00000 0.00000 0.00000 3.13421 D26 -0.00791 0.00000 0.00000 0.00000 0.00000 -0.00791 D27 -3.12469 0.00000 0.00000 0.00000 0.00000 -3.12469 D28 0.01347 -0.00000 0.00000 -0.00000 -0.00000 0.01347 D29 3.14091 -0.00000 0.00000 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0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D104 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D105 -0.01260 0.00000 0.00000 -0.00000 -0.00000 -0.01260 D106 3.12606 0.00000 0.00000 0.00000 0.00000 3.12607 D107 -3.13848 0.00000 0.00000 -0.00000 -0.00000 -3.13848 D108 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D109 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D110 -0.00037 0.00000 0.00000 -0.00000 -0.00000 -0.00037 D111 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D112 -3.14090 -0.00000 0.00000 -0.00000 -0.00000 -3.14090 D113 -3.14117 -0.00000 0.00000 -0.00000 -0.00000 -3.14117 D114 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D115 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D116 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D117 0.00007 -0.00000 0.00000 -0.00000 -0.00000 0.00007 D118 -3.14079 -0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D120 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D121 3.13842 -0.00000 0.00000 0.00000 0.00000 3.13842 D122 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D123 -0.00389 -0.00000 0.00000 0.00000 0.00000 -0.00389 D124 3.14058 -0.00000 0.00000 -0.00000 -0.00000 3.14058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000080 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-5.117896D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963930 7.975234 6.692538 2 9 0 -2.001261 10.812197 2.800647 3 9 0 2.380786 9.369806 -0.041612 4 8 0 1.081694 8.427956 4.472777 5 7 0 1.113064 11.199951 5.092889 6 7 0 2.115476 10.928003 5.952831 7 7 0 2.702500 12.609287 4.559574 8 7 0 -0.488441 7.381191 6.490049 9 7 0 3.763521 4.213868 11.973992 10 6 0 3.041956 11.797870 5.593179 11 6 0 1.480435 12.199211 4.271079 12 6 0 -0.110827 10.433501 5.113687 13 6 0 -0.055747 9.193711 4.181044 14 6 0 -1.351872 8.340596 4.376923 15 6 0 -1.362354 7.116078 3.454841 16 6 0 -1.474214 7.892843 5.806631 17 6 0 -2.183561 7.277736 8.049043 18 6 0 -0.863940 7.032998 7.768804 19 6 0 2.979741 4.694534 11.262893 20 6 0 0.123598 6.439556 8.679949 21 6 0 -0.114778 6.363641 10.059694 22 6 0 0.815688 5.790152 10.909669 23 6 0 2.015253 5.284745 10.389203 24 6 0 2.268882 5.362445 9.013685 25 6 0 1.328769 5.935275 8.172204 26 6 0 0.065413 9.648017 2.731832 27 6 0 1.181925 9.294126 1.974003 28 6 0 1.294463 9.726219 0.661786 29 6 0 0.328216 10.510799 0.052514 30 6 0 -0.790364 10.871020 0.796337 31 6 0 -0.900857 10.438657 2.107409 32 1 0 3.995477 11.851797 6.101318 33 1 0 0.834202 12.593224 3.499015 34 1 0 0.907116 7.988422 5.327388 35 1 0 -2.211778 8.973386 4.140056 36 1 0 -2.733605 7.070139 8.955698 37 1 0 -1.028486 6.771436 10.479520 38 1 0 0.624271 5.738256 11.976019 39 1 0 3.197567 4.971643 8.611803 40 1 0 1.519915 5.989514 7.106332 41 1 0 1.956950 8.682327 2.418509 42 1 0 0.450732 10.829924 -0.976326 43 1 0 -1.578965 11.482783 0.372261 44 1 0 -0.940219 11.085500 4.834442 45 1 0 -0.254944 10.108842 6.145722 46 1 0 -0.479325 6.499206 3.636942 47 1 0 -2.254905 6.511472 3.634828 48 1 0 -1.362596 7.423916 2.406346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911407 0.000000 3 F 8.709742 5.418604 0.000000 4 O 4.636742 4.240901 4.791078 0.000000 5 N 5.438710 3.886354 5.596396 2.840683 0.000000 6 N 5.921687 5.186251 6.199332 3.083748 1.348438 7 N 7.624462 5.333734 5.636368 4.485318 2.190196 8 N 2.553808 5.260429 7.406055 2.762323 4.370332 9 N 9.343459 12.685461 13.148019 9.012156 10.157749 10 C 7.203597 5.848404 6.171184 4.056384 2.080486 11 C 6.592255 4.025939 5.235978 3.797636 1.344936 12 C 4.083632 3.011197 5.823804 2.419728 1.444226 13 C 4.031107 2.882710 4.878374 1.401878 2.494510 14 C 2.845048 3.002527 5.874986 2.437019 3.842451 15 C 3.712934 3.807554 5.596032 2.954756 5.048654 16 C 1.735187 4.223311 7.158520 2.932265 4.259155 17 C 1.713355 6.330191 9.522013 4.977407 5.915265 18 C 2.540889 6.344954 8.774482 4.073720 5.332220 19 C 8.184031 11.569174 12.247806 7.977888 9.158268 20 C 3.980067 7.628972 9.473484 4.750998 6.042136 21 C 4.696023 8.720220 10.830570 6.075079 7.040358 22 C 6.069949 9.945470 11.627296 6.961490 7.949168 23 C 6.759906 10.211332 11.208177 6.764274 7.990904 24 C 6.292592 9.302460 9.903023 5.605945 7.126361 25 C 4.977761 7.982925 8.964904 4.467691 6.102910 26 C 5.259498 2.373014 3.623582 2.356324 3.013413 27 C 6.418113 3.622230 2.346423 2.646539 3.655729 28 C 7.587479 4.076257 1.342347 4.031676 4.673271 29 C 7.833086 3.615181 2.350270 4.944157 5.147455 30 C 6.919187 2.342432 3.607214 4.794723 4.710795 31 C 5.598941 1.353145 4.065700 3.683530 3.680833 32 H 7.988156 6.923588 6.819318 4.781733 3.122521 33 H 6.778661 3.420472 5.031738 4.284732 2.135278 34 H 4.104730 4.776692 5.736383 0.976743 3.226658 35 H 2.842042 2.284636 6.223756 3.354870 4.113399 36 H 2.448293 7.240441 10.601747 6.041254 6.839115 37 H 4.419989 8.731502 11.360849 6.578592 7.294777 38 H 6.767158 10.808597 12.676631 7.983882 8.800370 39 H 7.118229 9.742147 9.741281 5.792629 7.451156 40 H 4.921299 7.361786 7.953652 3.615750 5.600726 41 H 6.556094 4.511077 2.589298 2.247397 3.768670 42 H 8.866829 4.503122 2.594368 5.988346 6.116451 43 H 7.359819 2.554423 4.507282 5.764140 5.441631 44 H 4.149902 2.310158 6.143988 3.358791 2.072647 45 H 3.491404 3.838471 6.765822 2.722265 2.042161 46 H 4.205780 4.649470 5.472874 2.618296 5.172280 47 H 3.463366 4.388215 6.570839 3.938014 5.954073 48 H 4.608651 3.470420 4.877694 3.354517 5.254031 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432704 6.421980 0.000000 9 N 9.167882 11.250885 7.627893 0.000000 10 C 1.320751 1.357191 5.724957 9.937430 0.000000 11 C 2.201712 1.320922 5.658058 11.327535 2.085035 12 C 2.430045 3.599430 3.369504 10.037838 3.468639 13 C 3.295635 4.406514 2.967146 10.005783 4.286203 14 C 4.604418 5.890077 2.476141 10.045526 5.721691 15 C 5.732890 6.922341 3.169621 10.357285 6.774187 16 C 4.703131 6.422222 1.304069 8.888479 5.974160 17 C 6.016667 8.029659 2.305341 7.756307 7.332729 18 C 5.229316 7.356198 1.377481 6.858899 6.534017 19 C 8.234067 10.375676 6.482781 1.162331 9.088834 20 C 5.617020 7.854540 2.461083 5.390125 6.837872 21 C 6.532516 8.786152 3.730603 4.829831 7.710095 22 C 7.256528 9.507069 4.874956 3.508159 8.325503 23 C 7.178983 9.386469 5.085958 2.591288 8.153328 24 C 6.353566 8.517267 4.248165 3.509501 7.328860 25 C 5.520132 7.712370 2.867502 4.831652 6.629961 26 C 4.026904 4.366232 4.423737 11.341230 4.654995 27 C 4.401380 4.470751 5.181131 11.509711 4.777749 28 C 5.487577 5.048504 6.530433 12.823738 5.627087 29 C 6.179166 5.509489 7.204390 13.913098 6.302373 30 C 5.919170 5.420665 6.684939 13.783886 6.209301 31 C 4.911720 4.869181 5.359638 12.563991 5.435423 32 H 2.099964 2.150013 6.343734 9.637431 1.081812 33 H 3.230455 2.148390 6.153126 12.272725 3.145201 34 H 3.239205 5.016506 1.915226 8.159881 4.374938 35 H 5.082499 6.127470 3.320759 10.942018 6.139299 36 H 6.885775 8.919601 3.349169 7.712395 8.186273 37 H 6.903076 9.112986 4.071772 5.633643 8.106162 38 H 8.089250 10.321519 5.833801 3.489793 9.127145 39 H 6.612056 8.660211 4.888192 3.492684 7.465499 40 H 5.106264 7.190680 2.519934 5.646308 6.192192 41 H 4.190420 4.534425 4.924463 10.702246 4.578468 42 H 7.127006 6.235606 8.277836 14.915010 7.128097 43 H 6.715611 6.093730 7.445779 14.696240 6.979268 44 H 3.257740 3.958141 4.082529 10.968941 4.115929 45 H 2.515377 4.185040 2.759196 9.212357 3.745353 46 H 5.631215 6.950421 2.986336 9.629689 6.655984 47 H 6.631675 7.912923 3.468298 10.537651 7.735494 48 H 6.078911 6.931772 4.176434 11.319069 6.977639 11 12 13 14 15 11 C 0.000000 12 C 2.521871 0.000000 13 C 3.376535 1.552397 0.000000 14 C 4.787700 2.542295 1.564006 0.000000 15 C 5.880980 3.914509 2.559521 1.532902 0.000000 16 C 5.443591 2.965458 2.519294 1.503169 2.479273 17 C 7.205470 4.782405 4.812481 3.912269 4.669819 18 C 6.664828 4.379526 4.265429 3.667799 4.343455 19 C 10.365981 8.961031 8.922408 8.914775 9.256529 20 C 7.379212 5.359550 5.278037 4.930213 5.474257 21 C 8.372971 6.405213 6.524669 6.142690 6.763630 22 C 9.251421 7.484151 7.590652 7.340289 7.878858 23 C 9.248098 7.672090 7.623011 7.538121 7.927634 24 C 8.357950 6.825584 6.590669 6.593846 6.867449 25 C 7.380966 5.626810 5.335133 5.232166 5.557873 26 C 3.298508 2.514215 1.523577 2.534634 2.995325 27 C 3.715532 3.581480 2.532380 3.619858 3.661984 28 C 4.379186 4.721707 3.806811 4.767105 4.655391 29 C 4.687711 5.080768 4.350507 5.121815 5.094898 30 C 4.358261 4.392346 3.848281 4.420286 4.636205 31 C 3.667638 3.108357 2.562043 3.123455 3.614980 32 H 3.129842 4.455190 5.212034 6.625422 7.624778 33 H 1.081178 2.857386 3.579646 4.861532 5.901350 34 H 4.378953 2.657120 1.921960 2.475972 3.068861 35 H 4.904645 2.737496 2.167646 1.093602 2.154212 36 H 8.124725 5.740401 5.871780 4.948578 5.669380 37 H 8.619754 6.560867 6.817949 6.309400 7.041048 38 H 10.091732 8.347293 8.553609 8.271855 8.857514 39 H 8.603962 7.281084 6.931200 7.069756 7.210114 40 H 6.826460 5.136047 4.615940 4.606997 4.786440 41 H 4.003442 3.821818 2.723783 3.860113 3.813778 42 H 5.520008 6.128684 5.434352 6.172796 6.059305 43 H 5.007392 5.073218 4.697539 5.095315 5.349517 44 H 2.723471 1.091316 2.188170 2.813055 4.223483 45 H 3.300828 1.091452 2.176489 2.731043 4.174186 46 H 6.060762 4.218441 2.781334 2.167862 1.092443 47 H 6.834321 4.708121 3.511275 2.170683 1.092973 48 H 5.862038 4.237242 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735482 6.607681 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719647 3.026243 2.501491 3.716134 1.402242 22 C 5.975445 4.403587 3.772379 2.451178 2.423296 23 C 6.322857 5.203691 4.267626 1.428957 2.798839 24 C 5.540656 4.941976 3.762320 2.451604 2.423591 25 C 4.157489 3.762158 2.485095 3.717191 1.401621 26 C 3.860761 6.240901 5.750922 10.286364 6.758528 27 C 4.869057 7.231766 6.548129 10.520070 7.364669 28 C 6.123421 8.524277 7.900750 11.855019 8.744371 29 C 6.573608 8.983663 8.547367 12.904732 9.541987 30 C 5.868580 8.213065 7.959342 12.724443 9.089804 31 C 4.527047 6.851260 6.606911 11.483765 7.761482 32 H 6.758527 7.930712 7.043811 8.882567 7.136746 33 H 5.722540 7.619978 7.213245 11.281420 8.075560 34 H 2.430955 4.179087 3.163857 7.097583 3.775255 35 H 2.118737 4.261010 4.330079 9.797716 5.699552 36 H 3.489918 1.080586 2.214891 6.603708 2.938925 37 H 4.826190 2.738203 2.728272 4.581820 2.162382 38 H 6.863471 5.067057 4.646696 2.673227 3.406842 39 H 6.182874 5.881437 4.632027 2.674419 3.407154 40 H 3.778451 4.032860 2.685237 4.591847 2.151398 41 H 4.886261 7.128789 6.269240 9.755599 6.899046 42 H 7.638087 10.050614 9.624049 13.922549 10.612540 43 H 6.513910 8.773879 8.661449 13.618663 9.866638 44 H 3.379847 5.136013 5.003906 9.876007 6.124085 45 H 2.551912 3.918847 3.530735 8.121783 4.475407 46 H 2.763979 4.793451 4.183916 8.566044 5.079271 47 H 2.689682 4.480797 4.392782 9.428157 5.578144 48 H 3.434282 5.703980 5.399762 10.234443 6.521950 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426822 1.400862 0.000000 25 C 2.414528 2.788911 2.410298 1.385655 0.000000 26 C 8.032257 9.073204 9.026369 7.917264 6.706575 27 C 8.697562 9.605107 9.358695 8.136136 7.051322 28 C 10.080355 10.988218 10.717689 9.473448 8.413014 29 C 10.841532 11.849048 11.704908 10.515432 9.373680 30 C 10.323887 11.431276 11.449935 10.355104 9.124456 31 C 8.970090 10.101232 10.181091 9.138480 7.876129 32 H 7.917247 8.365096 8.089092 7.319474 6.812131 33 H 9.096746 10.059817 10.113528 9.206197 8.149330 34 H 5.106750 6.000217 5.844639 4.726409 3.533579 35 H 6.800756 8.070079 8.397957 7.541051 6.166344 36 H 2.928515 4.248982 5.272022 5.286252 4.290065 37 H 1.085087 2.132821 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158354 3.409018 3.873519 39 H 3.873716 3.409324 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394009 2.142933 1.084233 41 H 8.249610 9.042507 8.664809 7.390213 6.406708 42 H 11.918944 12.915470 12.742527 11.532533 10.412691 43 H 11.054222 12.213819 12.315568 11.266706 10.003443 44 H 7.090879 8.248169 8.557975 7.779316 6.543223 45 H 5.418981 6.518629 6.814165 6.092881 4.902391 46 H 6.434517 7.421076 7.300059 6.144447 4.914857 47 H 6.773543 7.929196 8.084595 7.121587 5.810550 48 H 7.826555 8.928639 8.928153 7.816279 6.534876 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395957 2.380279 2.723385 2.395500 1.384939 32 H 5.626321 5.611817 6.434444 7.199661 7.211728 33 H 3.139085 3.651112 4.059733 4.058434 3.593002 34 H 3.193686 3.609096 4.993778 5.875526 5.632160 35 H 2.761127 4.038797 4.995883 5.052050 4.099011 36 H 7.294961 8.307921 9.595263 10.023950 9.208585 37 H 8.336546 9.142959 10.512599 11.160015 10.517952 38 H 10.052539 10.629935 12.015194 12.846587 12.382720 39 H 8.139589 8.173559 9.456774 10.591358 10.572972 40 H 5.885275 6.113551 7.452917 8.462773 8.305572 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411440 3.870182 3.380227 2.164331 1.084430 44 H 2.738362 3.986807 4.924684 4.980567 4.046573 45 H 3.459715 4.486825 5.711446 6.134234 5.429871 46 H 3.321291 3.651944 4.734078 5.439956 5.222886 47 H 4.004646 4.723696 5.636630 5.958196 5.404403 48 H 2.663038 3.187349 3.924799 4.234172 3.847350 31 32 33 34 35 31 C 0.000000 32 H 6.474748 0.000000 33 H 3.096636 4.161173 0.000000 34 H 4.431781 5.006257 4.955045 0.000000 35 H 2.827930 7.117711 4.774113 3.479570 0.000000 36 H 7.848881 8.734545 8.544536 5.221372 5.204330 37 H 9.140954 8.379674 9.278485 5.636672 6.814511 38 H 11.036723 9.124282 10.903865 7.024781 8.939326 39 H 9.433581 7.367206 9.477057 5.013432 8.079076 40 H 7.116477 6.442424 7.555920 2.745141 5.623861 41 H 3.368759 5.269176 4.209890 3.169421 4.519594 42 H 3.389588 7.981384 4.825449 6.929591 6.059131 43 H 2.135596 8.002042 4.102810 6.553201 4.570975 44 H 2.802975 5.152988 2.684245 3.639716 2.561261 45 H 4.102920 4.594121 3.789914 2.552692 3.023434 46 H 4.246932 7.399138 6.235498 2.645296 3.062039 47 H 4.425973 8.583118 6.822663 3.878726 2.513590 48 H 3.064511 7.871969 5.722027 3.742024 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306227 0.000000 38 H 4.708671 2.457352 0.000000 39 H 6.300853 4.958543 4.304358 0.000000 40 H 4.762388 4.299320 4.957738 2.473261 0.000000 41 H 8.205808 8.805920 10.089082 7.325653 5.423829 42 H 11.086978 12.243195 13.918278 11.567056 9.481671 43 H 9.720083 11.164968 13.133966 11.536908 9.226418 44 H 6.026948 7.105339 9.057746 8.292706 6.097772 45 H 4.824255 5.524351 7.339442 6.662748 4.587131 46 H 5.804904 6.869975 8.446134 6.371988 4.036510 47 H 5.371491 6.958555 8.857933 7.541273 5.154905 48 H 6.700659 8.106386 9.918051 8.081857 5.697039 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953017 2.522812 0.000000 44 H 4.472758 5.980393 4.525141 0.000000 45 H 4.562843 7.193157 6.080592 1.772827 0.000000 46 H 3.490850 6.395496 6.058332 4.762407 4.401568 47 H 4.892010 6.872572 5.984578 4.908076 4.821359 48 H 3.550089 5.131425 4.545186 4.413757 4.734834 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305668 0.0724292 0.0656208 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9869556592 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= -0.000015 -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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 755. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2414 615. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 755. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3103 757. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 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 -0.000000015 0.000000023 -0.000000067 2 9 0.000000207 0.000000694 0.000000405 3 9 0.000000108 0.000000857 0.000000177 4 8 0.000000021 0.000000127 -0.000000091 5 7 0.000000111 0.000000026 0.000000507 6 7 0.000000257 -0.000000300 0.000000489 7 7 0.000000314 -0.000000048 0.000000813 8 7 -0.000000052 -0.000000148 -0.000000250 9 7 -0.000000386 -0.000001527 -0.000000749 10 6 0.000000288 -0.000000214 0.000000561 11 6 0.000000392 0.000000123 0.000000704 12 6 0.000000229 0.000000078 0.000000319 13 6 0.000000100 0.000000329 0.000000136 14 6 0.000000021 0.000000290 -0.000000057 15 6 -0.000000118 0.000000526 -0.000000256 16 6 -0.000000166 0.000000126 -0.000000192 17 6 -0.000000114 -0.000000230 -0.000000325 18 6 -0.000000233 -0.000000366 -0.000000096 19 6 -0.000000508 -0.000001224 -0.000000816 20 6 -0.000000205 -0.000000568 -0.000000396 21 6 -0.000000221 -0.000000805 -0.000000428 22 6 -0.000000161 -0.000001086 -0.000000548 23 6 -0.000000286 -0.000001089 -0.000000508 24 6 -0.000000339 -0.000000840 -0.000000504 25 6 -0.000000225 -0.000000613 -0.000000463 26 6 0.000000133 0.000000520 0.000000205 27 6 0.000000128 0.000000560 0.000000128 28 6 0.000000104 0.000000829 0.000000220 29 6 0.000000239 0.000001001 0.000000377 30 6 0.000000253 0.000000956 0.000000428 31 6 0.000000143 0.000000764 0.000000305 32 1 0.000000274 -0.000000438 0.000000648 33 1 0.000000360 0.000000331 0.000000781 34 1 -0.000000064 -0.000000059 -0.000000015 35 1 0.000000053 0.000000481 0.000000062 36 1 -0.000000119 -0.000000392 -0.000000311 37 1 -0.000000180 -0.000000794 -0.000000340 38 1 -0.000000287 -0.000001213 -0.000000532 39 1 -0.000000350 -0.000000844 -0.000000644 40 1 -0.000000241 -0.000000424 -0.000000485 41 1 0.000000030 0.000000432 0.000000053 42 1 0.000000249 0.000001187 0.000000441 43 1 0.000000290 0.000001110 0.000000539 44 1 0.000000223 0.000000225 0.000000458 45 1 0.000000115 -0.000000068 0.000000323 46 1 -0.000000147 0.000000415 -0.000000383 47 1 -0.000000159 0.000000558 -0.000000398 48 1 -0.000000067 0.000000720 -0.000000224 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001527 RMS 0.000000479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000154 RMS 0.000000036 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= 6.59D-11 DEPred=-5.12D-12 R=-1.29D+01 Trust test=-1.29D+01 RLast= 4.73D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 -1 0 ITU= 0 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00208 0.00314 0.00342 0.00420 0.00693 Eigenvalues --- 0.00849 0.00956 0.01331 0.01483 0.01655 Eigenvalues --- 0.01805 0.01915 0.02037 0.02072 0.02078 Eigenvalues --- 0.02139 0.02150 0.02169 0.02184 0.02194 Eigenvalues --- 0.02203 0.02211 0.02219 0.02236 0.02242 Eigenvalues --- 0.02261 0.02269 0.02286 0.02295 0.02405 Eigenvalues --- 0.02449 0.02500 0.03199 0.04546 0.04780 Eigenvalues --- 0.04888 0.05064 0.05448 0.05546 0.05598 Eigenvalues --- 0.05845 0.05929 0.06537 0.06701 0.07449 Eigenvalues --- 0.07472 0.08510 0.08659 0.09840 0.12720 Eigenvalues --- 0.14921 0.15364 0.15819 0.15903 0.15961 Eigenvalues --- 0.15993 0.16001 0.16002 0.16010 0.16019 Eigenvalues --- 0.16028 0.16098 0.16137 0.16943 0.18126 Eigenvalues --- 0.19091 0.19489 0.20764 0.21668 0.22109 Eigenvalues --- 0.22191 0.22859 0.23070 0.23505 0.23795 Eigenvalues --- 0.24234 0.24562 0.24804 0.24900 0.25010 Eigenvalues --- 0.25114 0.25378 0.25755 0.26233 0.26706 Eigenvalues --- 0.27493 0.28591 0.29548 0.29970 0.30756 Eigenvalues --- 0.32719 0.33564 0.34462 0.34500 0.34552 Eigenvalues --- 0.34685 0.34731 0.34786 0.35066 0.35349 Eigenvalues --- 0.35419 0.35446 0.35482 0.35496 0.35556 Eigenvalues --- 0.35679 0.35915 0.35996 0.36440 0.37006 Eigenvalues --- 0.39749 0.40964 0.41539 0.42242 0.42531 Eigenvalues --- 0.42975 0.44035 0.45490 0.45689 0.46795 Eigenvalues --- 0.46915 0.46964 0.47452 0.47718 0.47839 Eigenvalues --- 0.48076 0.48761 0.49269 0.51544 0.51823 Eigenvalues --- 0.52971 0.54203 0.54352 0.56791 0.59576 Eigenvalues --- 0.62415 0.68012 1.26607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-2.88690171D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08477189D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002171 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 -0.00000 0.00000 0.00000 0.00000 3.27903 R2 3.23777 -0.00000 0.00000 -0.00000 -0.00000 3.23777 R3 2.55707 0.00000 0.00000 0.00000 0.00000 2.55707 R4 2.53667 -0.00000 0.00000 0.00000 0.00000 2.53667 R5 2.64916 0.00000 0.00000 -0.00000 -0.00000 2.64916 R6 1.84578 0.00000 0.00000 0.00000 0.00000 1.84578 R7 2.54818 0.00000 0.00000 0.00000 0.00000 2.54818 R8 2.54156 -0.00000 0.00000 0.00000 0.00000 2.54156 R9 2.72919 -0.00000 0.00000 -0.00000 -0.00000 2.72919 R10 2.49586 0.00000 0.00000 -0.00000 -0.00000 2.49586 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49618 -0.00000 0.00000 -0.00000 -0.00000 2.49618 R13 2.46433 0.00000 0.00000 -0.00000 -0.00000 2.46433 R14 2.60306 0.00000 0.00000 0.00000 0.00000 2.60306 R15 2.19649 0.00000 0.00000 -0.00000 -0.00000 2.19649 R16 2.04433 -0.00000 0.00000 -0.00000 -0.00000 2.04433 R17 2.04313 -0.00000 0.00000 0.00000 0.00000 2.04313 R18 2.93360 0.00000 0.00000 -0.00000 -0.00000 2.93360 R19 2.06229 0.00000 0.00000 0.00000 0.00000 2.06229 R20 2.06255 0.00000 0.00000 0.00000 0.00000 2.06255 R21 2.95554 0.00000 0.00000 0.00000 0.00000 2.95554 R22 2.87914 0.00000 0.00000 0.00000 0.00000 2.87914 R23 2.89676 -0.00000 0.00000 -0.00000 -0.00000 2.89676 R24 2.84058 0.00000 0.00000 -0.00000 -0.00000 2.84058 R25 2.06661 0.00000 0.00000 -0.00000 -0.00000 2.06661 R26 2.06442 0.00000 0.00000 -0.00000 -0.00000 2.06442 R27 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59095 -0.00000 0.00000 -0.00000 -0.00000 2.59094 R30 2.04201 -0.00000 0.00000 0.00000 0.00000 2.04201 R31 2.77577 -0.00000 0.00000 -0.00000 -0.00000 2.77577 R32 2.70034 -0.00000 0.00000 -0.00000 -0.00000 2.70034 R33 2.64985 -0.00000 0.00000 -0.00000 -0.00000 2.64985 R34 2.64868 -0.00000 0.00000 0.00000 0.00000 2.64868 R35 2.61651 -0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05052 0.00000 0.00000 0.00000 0.00000 2.05052 R37 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64725 -0.00000 0.00000 0.00000 0.00000 2.64725 R40 2.61851 -0.00000 0.00000 -0.00000 -0.00000 2.61851 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 2.63625 0.00000 0.00000 -0.00000 -0.00000 2.63625 R44 2.63798 0.00000 0.00000 0.00000 0.00000 2.63798 R45 2.61936 -0.00000 0.00000 0.00000 0.00000 2.61936 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61876 -0.00000 0.00000 -0.00000 -0.00000 2.61876 R48 2.62818 -0.00000 0.00000 0.00000 0.00000 2.62818 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61715 -0.00000 0.00000 -0.00000 -0.00000 2.61715 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56465 0.00000 0.00000 0.00000 0.00000 1.56465 A2 1.85758 -0.00000 0.00000 0.00000 0.00000 1.85758 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.11036 0.00000 0.00000 0.00000 0.00000 2.11036 A5 2.25826 -0.00000 0.00000 -0.00000 -0.00000 2.25826 A6 1.78747 -0.00000 0.00000 -0.00000 -0.00000 1.78747 A7 1.78454 0.00000 0.00000 -0.00000 -0.00000 1.78454 A8 1.96018 0.00000 0.00000 -0.00000 -0.00000 1.96018 A9 2.01053 0.00000 0.00000 0.00000 0.00000 2.01053 A10 2.12142 -0.00000 0.00000 -0.00000 -0.00000 2.12142 A11 2.15121 -0.00000 0.00000 -0.00000 -0.00000 2.15121 A12 1.92827 0.00000 0.00000 0.00000 0.00000 1.92827 A13 2.14580 -0.00000 0.00000 -0.00000 -0.00000 2.14580 A14 2.20906 -0.00000 0.00000 -0.00000 -0.00000 2.20906 A15 1.96613 0.00000 0.00000 0.00000 0.00000 1.96613 A16 1.90001 -0.00000 0.00000 -0.00000 -0.00000 1.90001 A17 1.85811 -0.00000 0.00000 0.00000 0.00000 1.85811 A18 1.92877 -0.00000 0.00000 -0.00000 -0.00000 1.92877 A19 1.91261 -0.00000 0.00000 0.00000 0.00000 1.91261 A20 1.89580 0.00000 0.00000 -0.00000 -0.00000 1.89580 A21 1.91772 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000126 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.084285D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963929 7.975234 6.692536 2 9 0 -2.001262 10.812191 2.800645 3 9 0 2.380797 9.369821 -0.041605 4 8 0 1.081695 8.427952 4.472777 5 7 0 1.113056 11.199951 5.092893 6 7 0 2.115477 10.927998 5.952822 7 7 0 2.702480 12.609302 4.559581 8 7 0 -0.488442 7.381183 6.490045 9 7 0 3.763520 4.213866 11.973990 10 6 0 3.041950 11.797873 5.593173 11 6 0 1.480415 12.199223 4.271092 12 6 0 -0.110831 10.433495 5.113690 13 6 0 -0.055746 9.193707 4.181044 14 6 0 -1.351870 8.340589 4.376919 15 6 0 -1.362347 7.116072 3.454836 16 6 0 -1.474214 7.892836 5.806627 17 6 0 -2.183560 7.277738 8.049043 18 6 0 -0.863940 7.032996 7.768802 19 6 0 2.979739 4.694533 11.262891 20 6 0 0.123598 6.439554 8.679947 21 6 0 -0.114762 6.363676 10.059697 22 6 0 0.815704 5.790188 10.909672 23 6 0 2.015252 5.284744 10.389201 24 6 0 2.268864 5.362407 9.013678 25 6 0 1.328751 5.935238 8.172197 26 6 0 0.065416 9.648017 2.731834 27 6 0 1.181930 9.294132 1.974006 28 6 0 1.294471 9.726228 0.661791 29 6 0 0.328223 10.510807 0.052518 30 6 0 -0.790360 10.871022 0.796340 31 6 0 -0.900855 10.438656 2.107410 32 1 0 3.995475 11.851799 6.101305 33 1 0 0.834173 12.593244 3.499039 34 1 0 0.907117 7.988417 5.327387 35 1 0 -2.211776 8.973377 4.140051 36 1 0 -2.733602 7.070144 8.955699 37 1 0 -1.028455 6.771502 10.479525 38 1 0 0.624301 5.738321 11.976027 39 1 0 3.197535 4.971576 8.611793 40 1 0 1.519885 5.989449 7.106321 41 1 0 1.956957 8.682334 2.418514 42 1 0 0.450741 10.829935 -0.976321 43 1 0 -1.578962 11.482784 0.372262 44 1 0 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6.330186 9.522014 4.977405 5.915256 18 C 2.540889 6.344951 8.774482 4.073719 5.332216 19 C 8.184030 11.569172 12.247804 7.977885 9.158267 20 C 3.980067 7.628969 9.473483 4.750995 6.042132 21 C 4.696024 8.720206 10.830560 6.075065 7.040329 22 C 6.069950 9.945458 11.627285 6.961478 7.949143 23 C 6.759905 10.211329 11.208176 6.764272 7.990902 24 C 6.292590 9.302467 9.903033 5.605954 7.126385 25 C 4.977759 7.982933 8.964915 4.467703 6.102937 26 C 5.259496 2.373014 3.623582 2.356324 3.013412 27 C 6.418113 3.622230 2.346423 2.646539 3.655727 28 C 7.587480 4.076257 1.342347 4.031676 4.673268 29 C 7.833086 3.615181 2.350270 4.944157 5.147452 30 C 6.919186 2.342432 3.607214 4.794723 4.710791 31 C 5.598938 1.353145 4.065700 3.683530 3.680831 32 H 7.988156 6.923583 6.819292 4.781730 3.122521 33 H 6.778645 3.420467 5.031765 4.284750 2.135278 34 H 4.104730 4.776693 5.736383 0.976743 3.226662 35 H 2.842043 2.284635 6.223757 3.354869 4.113399 36 H 2.448294 7.240436 10.601748 6.041252 6.839105 37 H 4.419990 8.731478 11.360829 6.578570 7.294726 38 H 6.767160 10.808578 12.676614 7.983864 8.800330 39 H 7.118227 9.742162 9.741300 5.792648 7.451199 40 H 4.921295 7.361804 7.953675 3.615780 5.600780 41 H 6.556095 4.511077 2.589298 2.247397 3.768669 42 H 8.866829 4.503122 2.594367 5.988346 6.116447 43 H 7.359817 2.554423 4.507282 5.764140 5.441627 44 H 4.149889 2.310160 6.143988 3.358791 2.072646 45 H 3.491395 3.838474 6.765821 2.722265 2.042162 46 H 4.205787 4.649471 5.472877 2.618293 5.172280 47 H 3.463377 4.388216 6.570842 3.938012 5.954074 48 H 4.608657 3.470422 4.877697 3.354514 5.254031 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432708 6.421986 0.000000 9 N 9.167883 11.250893 7.627892 0.000000 10 C 1.320751 1.357191 5.724963 9.937437 0.000000 11 C 2.201712 1.320922 5.658062 11.327539 2.085035 12 C 2.430046 3.599429 3.369503 10.037833 3.468639 13 C 3.295629 4.406517 2.967146 10.005779 4.286200 14 C 4.604416 5.890079 2.476140 10.045524 5.721690 15 C 5.732885 6.922344 3.169619 10.357282 6.774184 16 C 4.703134 6.422223 1.304069 8.888478 5.974163 17 C 6.016664 8.029651 2.305341 7.756306 7.332725 18 C 5.229316 7.356198 1.377481 6.858898 6.534018 19 C 8.234068 10.375683 6.482780 1.162331 9.088841 20 C 5.617020 7.854542 2.461083 5.390125 6.837875 21 C 6.532489 8.786123 3.730599 4.829831 7.710068 22 C 7.256504 9.507044 4.874953 3.508159 8.325479 23 C 7.178985 9.386474 5.085958 2.591288 8.153334 24 C 6.353594 8.517305 4.248167 3.509500 7.328897 25 C 5.520164 7.712408 2.867505 4.831651 6.630000 26 C 4.026893 4.366232 4.423737 11.341227 4.654987 27 C 4.401364 4.470752 5.181132 11.509709 4.777736 28 C 5.487560 5.048502 6.530434 12.823736 5.627071 29 C 6.179152 5.509483 7.204390 13.913096 6.302358 30 C 5.919159 5.420658 6.684939 13.783883 6.209288 31 C 4.911712 4.869176 5.359637 12.563989 5.435414 32 H 2.099964 2.150013 6.343741 9.637441 1.081812 33 H 3.230455 2.148390 6.153130 12.272728 3.145201 34 H 3.239203 5.016516 1.915226 8.159878 4.374941 35 H 5.082500 6.127468 3.320758 10.942016 6.139298 36 H 6.885773 8.919591 3.349169 7.712392 8.186269 37 H 6.903028 9.112931 4.071766 5.633644 8.106111 38 H 8.089211 10.321476 5.833797 3.489793 9.127103 39 H 6.612105 8.660274 4.888195 3.492683 7.465561 40 H 5.106325 7.190749 2.519940 5.646308 6.192261 41 H 4.190402 4.534429 4.924463 10.702244 4.578456 42 H 7.126990 6.235599 8.277836 14.915007 7.128080 43 H 6.715603 6.093721 7.445779 14.696237 6.979256 44 H 3.257742 3.958137 4.082525 10.968935 4.115929 45 H 2.515383 4.185041 2.759195 9.212351 3.745356 46 H 5.631207 6.950425 2.986333 9.629686 6.655981 47 H 6.631672 7.912926 3.468296 10.537648 7.735493 48 H 6.078904 6.931774 4.176432 11.319066 6.977634 11 12 13 14 15 11 C 0.000000 12 C 2.521871 0.000000 13 C 3.376541 1.552397 0.000000 14 C 4.787703 2.542295 1.564006 0.000000 15 C 5.880985 3.914509 2.559521 1.532902 0.000000 16 C 5.443590 2.965455 2.519293 1.503169 2.479273 17 C 7.205459 4.782395 4.812477 3.912269 4.669824 18 C 6.664825 4.379519 4.265426 3.667799 4.343456 19 C 10.365983 8.961026 8.922405 8.914773 9.256527 20 C 7.379210 5.359543 5.278034 4.930212 5.474257 21 C 8.372941 6.405187 6.524654 6.142685 6.763634 22 C 9.251395 7.484128 7.590639 7.340285 7.878861 23 C 9.248099 7.672085 7.623008 7.538119 7.927633 24 C 8.357980 6.825598 6.590677 6.593847 6.867442 25 C 7.380998 5.626826 5.335143 5.232168 5.557865 26 C 3.298513 2.514215 1.523577 2.534635 2.995326 27 C 3.715542 3.581479 2.532379 3.619859 3.661987 28 C 4.379193 4.721706 3.806811 4.767106 4.655395 29 C 4.687714 5.080768 4.350507 5.121816 5.094901 30 C 4.358261 4.392346 3.848281 4.420287 4.636208 31 C 3.667637 3.108357 2.562043 3.123455 3.614982 32 H 3.129842 4.455190 5.212029 6.625421 7.624773 33 H 1.081178 2.857384 3.579656 4.861536 5.901361 34 H 4.378963 2.657120 1.921961 2.475972 3.068860 35 H 4.904644 2.737497 2.167647 1.093602 2.154212 36 H 8.124711 5.740391 5.871776 4.948579 5.669386 37 H 8.619700 6.560824 6.817925 6.309392 7.041056 38 H 10.091690 8.347259 8.553590 8.271849 8.857520 39 H 8.604015 7.281110 6.931217 7.069759 7.210103 40 H 6.826520 5.136084 4.615965 4.607003 4.786427 41 H 4.003454 3.821817 2.723782 3.860114 3.813780 42 H 5.520011 6.128683 5.434352 6.172797 6.059308 43 H 5.007389 5.073219 4.697539 5.095315 5.349519 44 H 2.723466 1.091316 2.188169 2.813053 4.223481 45 H 3.300827 1.091453 2.176489 2.731044 4.174187 46 H 6.060770 4.218439 2.781334 2.167862 1.092443 47 H 6.834325 4.708121 3.511275 2.170684 1.092973 48 H 5.862044 4.237242 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735481 6.607680 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719644 3.026246 2.501490 3.716134 1.402242 22 C 5.975443 4.403589 3.772379 2.451177 2.423296 23 C 6.322856 5.203691 4.267625 1.428957 2.798838 24 C 5.540657 4.941973 3.762319 2.451604 2.423591 25 C 4.157490 3.762155 2.485095 3.717190 1.401621 26 C 3.860761 6.240899 5.750921 10.286361 6.758525 27 C 4.869058 7.231766 6.548129 10.520068 7.364667 28 C 6.123422 8.524277 7.900750 11.855017 8.744370 29 C 6.573608 8.983662 8.547366 12.904730 9.541986 30 C 5.868580 8.213062 7.959340 12.724440 9.089801 31 C 4.527046 6.851257 6.606909 11.483763 7.761479 32 H 6.758530 7.930712 7.043815 8.882576 7.136752 33 H 5.722539 7.619963 7.213240 11.281423 8.075557 34 H 2.430956 4.179086 3.163856 7.097580 3.775253 35 H 2.118737 4.261010 4.330079 9.797714 5.699552 36 H 3.489918 1.080586 2.214890 6.603706 2.938923 37 H 4.826185 2.738209 2.728271 4.581821 2.162382 38 H 6.863468 5.067060 4.646696 2.673227 3.406842 39 H 6.182876 5.881434 4.632026 2.674418 3.407154 40 H 3.778454 4.032855 2.685236 4.591847 2.151397 41 H 4.886262 7.128789 6.269240 9.755597 6.899045 42 H 7.638088 10.050613 9.624049 13.922547 10.612538 43 H 6.513910 8.773876 8.661447 13.618660 9.866635 44 H 3.379841 5.135999 5.003897 9.876000 6.124077 45 H 2.551911 3.918835 3.530728 8.121777 4.475399 46 H 2.763980 4.793456 4.183918 8.566041 5.079271 47 H 2.689684 4.480806 4.392785 9.428155 5.578145 48 H 3.434282 5.703985 5.399764 10.234441 6.521950 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426822 1.400862 0.000000 25 C 2.414528 2.788912 2.410298 1.385654 0.000000 26 C 8.032243 9.073192 9.026366 7.917272 6.706586 27 C 8.697550 9.605096 9.358693 8.136146 7.051333 28 C 10.080344 10.988207 10.717688 9.473458 8.413024 29 C 10.841520 11.849037 11.704906 10.515441 9.373690 30 C 10.323874 11.431265 11.449933 10.355112 9.124465 31 C 8.970076 10.101220 10.181088 9.138488 7.876138 32 H 7.917222 8.365074 8.089101 7.319516 6.812173 33 H 9.096714 10.059791 10.113529 9.206225 8.149359 34 H 5.106738 6.000206 5.844636 4.726418 3.533590 35 H 6.800751 8.070075 8.397956 7.541054 6.166347 36 H 2.928521 4.248985 5.272020 5.286246 4.290058 37 H 1.085087 2.132821 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158353 3.409018 3.873519 39 H 3.873716 3.409324 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394010 2.142933 1.084233 41 H 8.249598 9.042496 8.664807 7.390223 6.406719 42 H 11.918932 12.915459 12.742525 11.532541 10.412700 43 H 11.054208 12.213807 12.315565 11.266714 10.003451 44 H 7.090851 8.248145 8.557968 7.779326 6.543236 45 H 5.418952 6.518604 6.814158 6.092894 4.902407 46 H 6.434523 7.421080 7.300057 6.144439 4.914848 47 H 6.773555 7.929205 8.084594 7.121576 5.810537 48 H 7.826558 8.928641 8.928151 7.816273 6.534870 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395957 2.380279 2.723385 2.395500 1.384939 32 H 5.626310 5.611799 6.434422 7.199640 7.211712 33 H 3.139101 3.651137 4.059757 4.058452 3.593012 34 H 3.193686 3.609097 4.993778 5.875527 5.632161 35 H 2.761126 4.038797 4.995883 5.052050 4.099010 36 H 7.294959 8.307921 9.595263 10.023949 9.208583 37 H 8.336523 9.142938 10.512578 11.159993 10.517929 38 H 10.052521 10.629918 12.015177 12.846569 12.382701 39 H 8.139606 8.173577 9.456792 10.591375 10.572988 40 H 5.885298 6.113575 7.452939 8.462794 8.305592 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411440 3.870182 3.380227 2.164331 1.084430 44 H 2.738362 3.986807 4.924684 4.980568 4.046574 45 H 3.459716 4.486824 5.711446 6.134234 5.429872 46 H 3.321292 3.651947 4.734081 5.439960 5.222888 47 H 4.004647 4.723698 5.636633 5.958200 5.404405 48 H 2.663040 3.187351 3.924803 4.234176 3.847353 31 32 33 34 35 31 C 0.000000 32 H 6.474737 0.000000 33 H 3.096644 4.161173 0.000000 34 H 4.431782 5.006259 4.955059 0.000000 35 H 2.827929 7.117710 4.774111 3.479571 0.000000 36 H 7.848878 8.734544 8.544518 5.221370 5.204331 37 H 9.140930 8.379624 9.278429 5.636652 6.814502 38 H 11.036704 9.124242 10.903822 7.024765 8.939320 39 H 9.433598 7.367274 9.477107 5.013448 8.079081 40 H 7.116498 6.442496 7.555977 2.745171 5.623867 41 H 3.368759 5.269157 4.209916 3.169421 4.519594 42 H 3.389588 7.981362 4.825466 6.929591 6.059130 43 H 2.135596 8.002028 4.102813 6.553202 4.570974 44 H 2.802976 5.152989 2.684235 3.639716 2.561260 45 H 4.102921 4.594126 3.789910 2.552692 3.023437 46 H 4.246934 7.399132 6.235512 2.645293 3.062039 47 H 4.425975 8.583116 6.822671 3.878724 2.513591 48 H 3.064513 7.871961 5.722040 3.742022 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306244 0.000000 38 H 4.708678 2.457353 0.000000 39 H 6.300845 4.958543 4.304358 0.000000 40 H 4.762378 4.299319 4.957738 2.473261 0.000000 41 H 8.205808 8.805900 10.089065 7.325672 5.423855 42 H 11.086978 12.243174 13.918260 11.567073 9.481692 43 H 9.720080 11.164945 13.133947 11.536924 9.226436 44 H 6.026934 7.105294 9.057712 8.292730 6.097803 45 H 4.824243 5.524303 7.339407 6.662774 4.587168 46 H 5.804910 6.869984 8.446141 6.371974 4.036492 47 H 5.371501 6.958574 8.857948 7.541254 5.154879 48 H 6.700665 8.106391 9.918055 8.081849 5.697028 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953017 2.522813 0.000000 44 H 4.472757 5.980394 4.525142 0.000000 45 H 4.562841 7.193157 6.080593 1.772827 0.000000 46 H 3.490853 6.395499 6.058334 4.762405 4.401566 47 H 4.892013 6.872575 5.984580 4.908074 4.821360 48 H 3.550091 5.131428 4.545189 4.413757 4.734835 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305668 0.0724291 0.0656209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9871128764 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= 0.000024 0.000005 -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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3322. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2037 88. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 382. Iteration 1 A^-1*A deviation from orthogonality is 3.26D-15 for 1331 708. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 A.U. after 4 cycles NFock= 4 Conv=0.27D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000000108 -0.000000251 2 9 0.000000241 0.000000690 0.000000424 3 9 0.000000116 0.000000840 0.000000176 4 8 -0.000000002 0.000000147 0.000000075 5 7 0.000000474 0.000000026 0.000000431 6 7 0.000000073 -0.000000223 0.000000444 7 7 0.000000363 -0.000000018 0.000000725 8 7 -0.000000103 -0.000000145 -0.000000103 9 7 -0.000000405 -0.000001520 -0.000000757 10 6 0.000000309 -0.000000272 0.000000714 11 6 0.000000241 0.000000128 0.000000687 12 6 0.000000003 0.000000154 0.000000404 13 6 0.000000013 0.000000161 0.000000078 14 6 -0.000000013 0.000000422 -0.000000051 15 6 -0.000000079 0.000000504 -0.000000304 16 6 -0.000000096 0.000000106 -0.000000079 17 6 -0.000000088 -0.000000345 -0.000000140 18 6 -0.000000048 -0.000000263 -0.000000500 19 6 -0.000000363 -0.000001309 -0.000000667 20 6 -0.000000190 -0.000000600 -0.000000422 21 6 -0.000000209 -0.000000831 -0.000000341 22 6 -0.000000380 -0.000001027 -0.000000471 23 6 -0.000000273 -0.000001073 -0.000000676 24 6 -0.000000257 -0.000000830 -0.000000568 25 6 -0.000000285 -0.000000565 -0.000000476 26 6 0.000000069 0.000000546 0.000000237 27 6 0.000000069 0.000000601 0.000000159 28 6 0.000000195 0.000000787 0.000000242 29 6 0.000000177 0.000001017 0.000000369 30 6 0.000000229 0.000000982 0.000000402 31 6 0.000000228 0.000000688 0.000000413 32 1 0.000000304 -0.000000432 0.000000654 33 1 0.000000391 0.000000287 0.000000767 34 1 -0.000000036 -0.000000010 -0.000000162 35 1 0.000000034 0.000000437 0.000000069 36 1 -0.000000198 -0.000000374 -0.000000291 37 1 -0.000000203 -0.000000836 -0.000000334 38 1 -0.000000299 -0.000001249 -0.000000512 39 1 -0.000000327 -0.000000820 -0.000000656 40 1 -0.000000219 -0.000000400 -0.000000446 41 1 0.000000047 0.000000417 0.000000023 42 1 0.000000241 0.000001191 0.000000423 43 1 0.000000302 0.000001109 0.000000533 44 1 0.000000223 0.000000228 0.000000493 45 1 0.000000175 -0.000000118 0.000000242 46 1 -0.000000176 0.000000397 -0.000000384 47 1 -0.000000160 0.000000571 -0.000000386 48 1 -0.000000075 0.000000717 -0.000000207 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001520 RMS 0.000000480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000118 RMS 0.000000032 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= -4.59D-11 DEPred=-1.08D-11 R= 4.24D+00 Trust test= 4.24D+00 RLast= 7.08D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 -1 ITU= 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00208 0.00314 0.00342 0.00420 0.00693 Eigenvalues --- 0.00849 0.00956 0.01331 0.01483 0.01655 Eigenvalues --- 0.01805 0.01915 0.02037 0.02072 0.02078 Eigenvalues --- 0.02139 0.02150 0.02169 0.02184 0.02194 Eigenvalues --- 0.02203 0.02211 0.02219 0.02236 0.02242 Eigenvalues --- 0.02261 0.02269 0.02286 0.02295 0.02405 Eigenvalues --- 0.02449 0.02500 0.03199 0.04546 0.04780 Eigenvalues --- 0.04888 0.05064 0.05448 0.05546 0.05598 Eigenvalues --- 0.05845 0.05929 0.06537 0.06701 0.07449 Eigenvalues --- 0.07472 0.08510 0.08659 0.09840 0.12720 Eigenvalues --- 0.14921 0.15364 0.15819 0.15903 0.15961 Eigenvalues --- 0.15993 0.16001 0.16002 0.16010 0.16019 Eigenvalues --- 0.16028 0.16098 0.16137 0.16943 0.18126 Eigenvalues --- 0.19091 0.19489 0.20764 0.21668 0.22109 Eigenvalues --- 0.22191 0.22859 0.23070 0.23505 0.23795 Eigenvalues --- 0.24234 0.24562 0.24804 0.24900 0.25010 Eigenvalues --- 0.25114 0.25378 0.25755 0.26233 0.26706 Eigenvalues --- 0.27493 0.28591 0.29548 0.29970 0.30756 Eigenvalues --- 0.32719 0.33564 0.34462 0.34500 0.34552 Eigenvalues --- 0.34685 0.34731 0.34786 0.35066 0.35349 Eigenvalues --- 0.35419 0.35446 0.35482 0.35496 0.35556 Eigenvalues --- 0.35679 0.35915 0.35996 0.36440 0.37006 Eigenvalues --- 0.39749 0.40964 0.41539 0.42242 0.42531 Eigenvalues --- 0.42975 0.44035 0.45490 0.45689 0.46795 Eigenvalues --- 0.46915 0.46964 0.47452 0.47718 0.47839 Eigenvalues --- 0.48076 0.48761 0.49269 0.51544 0.51823 Eigenvalues --- 0.52971 0.54203 0.54352 0.56791 0.59576 Eigenvalues --- 0.62415 0.68012 1.26607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-1.95601815D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08477193D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001664 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 -0.00000 0.00000 -0.00000 -0.00000 3.27903 R2 3.23777 0.00000 0.00000 0.00000 0.00000 3.23777 R3 2.55707 -0.00000 0.00000 -0.00000 -0.00000 2.55707 R4 2.53667 0.00000 0.00000 -0.00000 -0.00000 2.53667 R5 2.64916 -0.00000 0.00000 0.00000 0.00000 2.64916 R6 1.84578 -0.00000 0.00000 -0.00000 -0.00000 1.84578 R7 2.54818 -0.00000 0.00000 -0.00000 -0.00000 2.54818 R8 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R9 2.72919 0.00000 0.00000 0.00000 0.00000 2.72919 R10 2.49586 0.00000 0.00000 0.00000 0.00000 2.49586 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49618 0.00000 0.00000 0.00000 0.00000 2.49618 R13 2.46433 0.00000 0.00000 0.00000 0.00000 2.46433 R14 2.60306 -0.00000 0.00000 -0.00000 -0.00000 2.60306 R15 2.19649 0.00000 0.00000 0.00000 0.00000 2.19649 R16 2.04433 0.00000 0.00000 0.00000 0.00000 2.04433 R17 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R18 2.93360 0.00000 0.00000 0.00000 0.00000 2.93360 R19 2.06229 -0.00000 0.00000 -0.00000 -0.00000 2.06229 R20 2.06255 -0.00000 0.00000 -0.00000 -0.00000 2.06255 R21 2.95554 -0.00000 0.00000 -0.00000 -0.00000 2.95554 R22 2.87914 -0.00000 0.00000 -0.00000 -0.00000 2.87914 R23 2.89676 0.00000 0.00000 0.00000 0.00000 2.89676 R24 2.84058 -0.00000 0.00000 0.00000 0.00000 2.84058 R25 2.06661 -0.00000 0.00000 0.00000 0.00000 2.06661 R26 2.06442 -0.00000 0.00000 0.00000 0.00000 2.06442 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06500 -0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59094 0.00000 0.00000 0.00000 0.00000 2.59095 R30 2.04201 0.00000 0.00000 -0.00000 -0.00000 2.04201 R31 2.77577 0.00000 0.00000 0.00000 0.00000 2.77577 R32 2.70034 0.00000 0.00000 -0.00000 -0.00000 2.70034 R33 2.64985 0.00000 0.00000 0.00000 0.00000 2.64985 R34 2.64868 -0.00000 0.00000 -0.00000 -0.00000 2.64868 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05052 0.00000 0.00000 -0.00000 -0.00000 2.05052 R37 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64725 0.00000 0.00000 -0.00000 -0.00000 2.64725 R40 2.61851 0.00000 0.00000 0.00000 0.00000 2.61851 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 2.63625 0.00000 0.00000 0.00000 0.00000 2.63625 R44 2.63798 -0.00000 0.00000 -0.00000 -0.00000 2.63798 R45 2.61936 -0.00000 0.00000 -0.00000 -0.00000 2.61936 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61876 0.00000 0.00000 0.00000 0.00000 2.61876 R48 2.62818 -0.00000 0.00000 -0.00000 -0.00000 2.62818 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61715 0.00000 0.00000 0.00000 0.00000 2.61715 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56465 -0.00000 0.00000 -0.00000 -0.00000 1.56465 A2 1.85758 0.00000 0.00000 -0.00000 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2.09562 A59 2.09378 0.00000 0.00000 -0.00000 -0.00000 2.09378 A60 2.09023 -0.00000 0.00000 -0.00000 -0.00000 2.09023 A61 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A62 2.09994 -0.00000 0.00000 -0.00000 -0.00000 2.09994 A63 2.10844 0.00000 0.00000 0.00000 0.00000 2.10844 A64 2.08255 -0.00000 0.00000 0.00000 0.00000 2.08255 A65 2.09216 -0.00000 0.00000 -0.00000 -0.00000 2.09216 A66 2.09985 0.00000 0.00000 0.00000 0.00000 2.09985 A67 2.14042 -0.00000 0.00000 -0.00000 -0.00000 2.14042 A68 2.04281 0.00000 0.00000 0.00000 0.00000 2.04281 A69 2.09460 0.00000 0.00000 0.00000 0.00000 2.09460 A70 2.08652 0.00000 0.00000 0.00000 0.00000 2.08652 A71 2.10207 -0.00000 0.00000 -0.00000 -0.00000 2.10207 A72 2.07032 0.00000 0.00000 -0.00000 -0.00000 2.07032 A73 2.07625 0.00000 0.00000 0.00000 0.00000 2.07626 A74 2.13661 -0.00000 0.00000 -0.00000 -0.00000 2.13661 A75 2.06268 -0.00000 0.00000 0.00000 0.00000 2.06268 A76 2.10028 0.00000 0.00000 0.00000 0.00000 2.10028 A77 2.12022 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 3.14057 D85 0.00622 0.00000 0.00000 0.00000 0.00000 0.00622 D86 3.13849 0.00000 0.00000 0.00000 0.00000 3.13849 D87 -3.11695 -0.00000 0.00000 -0.00000 -0.00000 -3.11695 D88 0.01532 -0.00000 0.00000 -0.00000 -0.00000 0.01532 D89 3.13930 -0.00000 0.00000 0.00000 0.00000 3.13930 D90 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D91 0.00699 -0.00000 0.00000 -0.00000 -0.00000 0.00699 D92 -3.13128 -0.00000 0.00000 -0.00000 -0.00000 -3.13128 D93 3.14085 -0.00000 0.00000 -0.00000 -0.00000 3.14085 D94 0.00273 -0.00000 0.00000 -0.00000 -0.00000 0.00272 D95 -0.00406 -0.00000 0.00000 0.00000 0.00000 -0.00406 D96 3.14099 -0.00000 0.00000 0.00000 0.00000 3.14100 D97 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00010 D98 -3.13346 0.00000 0.00000 0.00000 0.00000 -3.13346 D99 3.13801 0.00000 0.00000 0.00000 0.00000 3.13801 D100 0.00466 -0.00000 0.00000 0.00000 0.00000 0.00466 D101 -3.12612 -0.00000 0.00000 -0.00000 -0.00000 -3.12612 D102 0.01441 0.00000 0.00000 0.00000 0.00000 0.01441 D103 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D104 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D105 -0.01260 0.00000 0.00000 0.00000 0.00000 -0.01260 D106 3.12606 0.00000 0.00000 0.00000 0.00000 3.12606 D107 -3.13848 0.00000 0.00000 -0.00000 -0.00000 -3.13848 D108 0.00019 0.00000 0.00000 -0.00000 -0.00000 0.00019 D109 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D110 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D111 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D112 -3.14090 -0.00000 0.00000 -0.00000 -0.00000 -3.14090 D113 -3.14117 -0.00000 0.00000 -0.00000 -0.00000 -3.14117 D114 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D115 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D116 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D117 0.00007 -0.00000 0.00000 -0.00000 -0.00000 0.00007 D118 -3.14079 -0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D120 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D121 3.13842 -0.00000 0.00000 0.00000 0.00000 3.13842 D122 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D123 -0.00389 -0.00000 0.00000 0.00000 0.00000 -0.00389 D124 3.14058 -0.00000 0.00000 -0.00000 -0.00000 3.14058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000096 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-6.872178D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963929 7.975235 6.692538 2 9 0 -2.001261 10.812196 2.800646 3 9 0 2.380789 9.369809 -0.041611 4 8 0 1.081695 8.427956 4.472777 5 7 0 1.113062 11.199951 5.092889 6 7 0 2.115475 10.928004 5.952829 7 7 0 2.702494 12.609292 4.559575 8 7 0 -0.488441 7.381189 6.490048 9 7 0 3.763519 4.213865 11.973992 10 6 0 3.041954 11.797873 5.593178 11 6 0 1.480430 12.199214 4.271080 12 6 0 -0.110828 10.433500 5.113687 13 6 0 -0.055747 9.193710 4.181044 14 6 0 -1.351871 8.340594 4.376922 15 6 0 -1.362352 7.116077 3.454840 16 6 0 -1.474213 7.892842 5.806631 17 6 0 -2.183560 7.277738 8.049044 18 6 0 -0.863940 7.032998 7.768804 19 6 0 2.979739 4.694531 11.262892 20 6 0 0.123598 6.439555 8.679949 21 6 0 -0.114774 6.363649 10.059695 22 6 0 0.815692 5.790160 10.909670 23 6 0 2.015253 5.284743 10.389203 24 6 0 2.268878 5.362435 9.013683 25 6 0 1.328765 5.935266 8.172202 26 6 0 0.065414 9.648017 2.731833 27 6 0 1.181926 9.294128 1.974003 28 6 0 1.294465 9.726221 0.661787 29 6 0 0.328217 10.510800 0.052515 30 6 0 -0.790363 10.871020 0.796338 31 6 0 -0.900856 10.438657 2.107409 32 1 0 3.995475 11.851802 6.101316 33 1 0 0.834195 12.593228 3.499018 34 1 0 0.907117 7.988421 5.327388 35 1 0 -2.211777 8.973384 4.140055 36 1 0 -2.733604 7.070142 8.955698 37 1 0 -1.028479 6.771451 10.479521 38 1 0 0.624278 5.738270 11.976021 39 1 0 3.197559 4.971625 8.611800 40 1 0 1.519908 5.989498 7.106330 41 1 0 1.956952 8.682329 2.418510 42 1 0 0.450733 10.829926 -0.976325 43 1 0 -1.578965 11.482782 0.372261 44 1 0 -0.940221 11.085498 4.834443 45 1 0 -0.254944 10.108841 6.145722 46 1 0 -0.479323 6.499205 3.636942 47 1 0 -2.254902 6.511470 3.634827 48 1 0 -1.362592 7.423914 2.406345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911405 0.000000 3 F 8.709742 5.418604 0.000000 4 O 4.636741 4.240901 4.791079 0.000000 5 N 5.438707 3.886353 5.596395 2.840683 0.000000 6 N 5.921686 5.186250 6.199329 3.083748 1.348438 7 N 7.624459 5.333732 5.636368 4.485320 2.190196 8 N 2.553808 5.260429 7.406056 2.762323 4.370333 9 N 9.343459 12.685461 13.148020 9.012157 10.157751 10 C 7.203595 5.848402 6.171181 4.056385 2.080486 11 C 6.592252 4.025937 5.235979 3.797638 1.344936 12 C 4.083629 3.011197 5.823804 2.419728 1.444226 13 C 4.031105 2.882710 4.878374 1.401878 2.494510 14 C 2.845048 3.002527 5.874987 2.437019 3.842451 15 C 3.712936 3.807554 5.596033 2.954756 5.048654 16 C 1.735187 4.223310 7.158520 2.932265 4.259155 17 C 1.713355 6.330189 9.522013 4.977406 5.915263 18 C 2.540889 6.344953 8.774482 4.073720 5.332219 19 C 8.184030 11.569174 12.247806 7.977888 9.158270 20 C 3.980067 7.628971 9.473484 4.750998 6.042136 21 C 4.696024 8.720217 10.830568 6.075076 7.040353 22 C 6.069949 9.945467 11.627294 6.961487 7.949164 23 C 6.759906 10.211332 11.208178 6.764274 7.990906 24 C 6.292592 9.302462 9.903026 5.605948 7.126369 25 C 4.977761 7.982927 8.964908 4.467694 6.102918 26 C 5.259497 2.373014 3.623582 2.356324 3.013413 27 C 6.418112 3.622230 2.346423 2.646540 3.655729 28 C 7.587479 4.076257 1.342347 4.031676 4.673270 29 C 7.833086 3.615181 2.350270 4.944157 5.147454 30 C 6.919186 2.342432 3.607214 4.794723 4.710793 31 C 5.598939 1.353145 4.065700 3.683530 3.680832 32 H 7.988155 6.923587 6.819315 4.781734 3.122521 33 H 6.778656 3.420470 5.031742 4.284735 2.135278 34 H 4.104730 4.776692 5.736383 0.976743 3.226659 35 H 2.842042 2.284636 6.223756 3.354870 4.113399 36 H 2.448293 7.240439 10.601748 6.041253 6.839113 37 H 4.419989 8.731497 11.360845 6.578587 7.294767 38 H 6.767159 10.808593 12.676628 7.983878 8.800363 39 H 7.118228 9.742151 9.741287 5.792635 7.451168 40 H 4.921298 7.361790 7.953658 3.615758 5.600741 41 H 6.556094 4.511077 2.589298 2.247397 3.768670 42 H 8.866829 4.503122 2.594368 5.988346 6.116450 43 H 7.359818 2.554423 4.507282 5.764140 5.441629 44 H 4.149897 2.310158 6.143989 3.358791 2.072647 45 H 3.491401 3.838471 6.765822 2.722264 2.042161 46 H 4.205782 4.649471 5.472875 2.618296 5.172281 47 H 3.463369 4.388215 6.570839 3.938014 5.954073 48 H 4.608653 3.470421 4.877694 3.354516 5.254031 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432706 6.421982 0.000000 9 N 9.167885 11.250891 7.627893 0.000000 10 C 1.320751 1.357191 5.724959 9.937436 0.000000 11 C 2.201712 1.320922 5.658059 11.327539 2.085035 12 C 2.430045 3.599430 3.369504 10.037839 3.468639 13 C 3.295634 4.406515 2.967146 10.005783 4.286203 14 C 4.604418 5.890078 2.476140 10.045526 5.721691 15 C 5.732889 6.922342 3.169620 10.357284 6.774187 16 C 4.703132 6.422222 1.304069 8.888479 5.974161 17 C 6.016666 8.029657 2.305341 7.756307 7.332728 18 C 5.229317 7.356199 1.377481 6.858899 6.534018 19 C 8.234070 10.375681 6.482781 1.162331 9.088839 20 C 5.617022 7.854542 2.461083 5.390125 6.837874 21 C 6.532511 8.786147 3.730602 4.829831 7.710091 22 C 7.256525 9.507065 4.874955 3.508159 8.325500 23 C 7.178987 9.386473 5.085958 2.591288 8.153332 24 C 6.353576 8.517279 4.248165 3.509500 7.328872 25 C 5.520142 7.712382 2.867503 4.831652 6.629973 26 C 4.026902 4.366232 4.423737 11.341230 4.654994 27 C 4.401377 4.470752 5.181131 11.509712 4.777747 28 C 5.487574 5.048504 6.530433 12.823739 5.627085 29 C 6.179164 5.509487 7.204390 13.913099 6.302371 30 C 5.919168 5.420663 6.684939 13.783886 6.209298 31 C 4.911718 4.869180 5.359638 12.563992 5.435421 32 H 2.099964 2.150013 6.343736 9.637438 1.081812 33 H 3.230455 2.148390 6.153127 12.272728 3.145201 34 H 3.239206 5.016509 1.915226 8.159881 4.374940 35 H 5.082500 6.127470 3.320759 10.942018 6.139299 36 H 6.885775 8.919599 3.349169 7.712394 8.186272 37 H 6.903066 9.112975 4.071770 5.633644 8.106151 38 H 8.089243 10.321512 5.833800 3.489793 9.127137 39 H 6.612071 8.660229 4.888192 3.492684 7.465518 40 H 5.106281 7.190698 2.519935 5.646308 6.192211 41 H 4.190417 4.534427 4.924463 10.702247 4.578467 42 H 7.127003 6.235604 8.277836 14.915010 7.128094 43 H 6.715609 6.093727 7.445779 14.696240 6.979265 44 H 3.257740 3.958140 4.082528 10.968941 4.115929 45 H 2.515378 4.185040 2.759196 9.212357 3.745353 46 H 5.631214 6.950422 2.986335 9.629687 6.655984 47 H 6.631674 7.912924 3.468297 10.537649 7.735495 48 H 6.078910 6.931772 4.176433 11.319068 6.977639 11 12 13 14 15 11 C 0.000000 12 C 2.521871 0.000000 13 C 3.376536 1.552397 0.000000 14 C 4.787701 2.542295 1.564006 0.000000 15 C 5.880981 3.914509 2.559521 1.532902 0.000000 16 C 5.443590 2.965457 2.519293 1.503169 2.479273 17 C 7.205468 4.782402 4.812480 3.912269 4.669820 18 C 6.664828 4.379525 4.265428 3.667799 4.343455 19 C 10.365984 8.961032 8.922408 8.914775 9.256528 20 C 7.379213 5.359549 5.278037 4.930212 5.474256 21 C 8.372966 6.405208 6.524666 6.142689 6.763630 22 C 9.251417 7.484147 7.590650 7.340288 7.878858 23 C 9.248100 7.672091 7.623011 7.538121 7.927633 24 C 8.357959 6.825589 6.590672 6.593846 6.867446 25 C 7.380975 5.626815 5.335136 5.232166 5.557870 26 C 3.298509 2.514215 1.523577 2.534634 2.995325 27 C 3.715534 3.581480 2.532380 3.619858 3.661985 28 C 4.379187 4.721707 3.806811 4.767105 4.655392 29 C 4.687710 5.080768 4.350507 5.121815 5.094899 30 C 4.358260 4.392345 3.848281 4.420286 4.636206 31 C 3.667637 3.108357 2.562043 3.123455 3.614981 32 H 3.129842 4.455190 5.212034 6.625423 7.624778 33 H 1.081178 2.857385 3.579647 4.861532 5.901352 34 H 4.378955 2.657120 1.921960 2.475972 3.068861 35 H 4.904645 2.737496 2.167646 1.093602 2.154212 36 H 8.124722 5.740399 5.871779 4.948578 5.669381 37 H 8.619743 6.560858 6.817944 6.309398 7.041049 38 H 10.091725 8.347286 8.553606 8.271853 8.857515 39 H 8.603977 7.281091 6.931205 7.069757 7.210110 40 H 6.826476 5.136057 4.615946 4.606999 4.786437 41 H 4.003444 3.821818 2.723783 3.860113 3.813778 42 H 5.520008 6.128683 5.434352 6.172796 6.059305 43 H 5.007391 5.073218 4.697539 5.095315 5.349517 44 H 2.723471 1.091316 2.188170 2.813055 4.223482 45 H 3.300828 1.091452 2.176489 2.731043 4.174186 46 H 6.060764 4.218441 2.781335 2.167862 1.092443 47 H 6.834322 4.708121 3.511275 2.170683 1.092973 48 H 5.862039 4.237242 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735482 6.607681 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719646 3.026244 2.501491 3.716134 1.402242 22 C 5.975445 4.403587 3.772379 2.451177 2.423296 23 C 6.322857 5.203691 4.267626 1.428957 2.798839 24 C 5.540657 4.941975 3.762320 2.451604 2.423591 25 C 4.157489 3.762157 2.485095 3.717191 1.401621 26 C 3.860761 6.240901 5.750922 10.286364 6.758528 27 C 4.869057 7.231766 6.548129 10.520070 7.364669 28 C 6.123421 8.524277 7.900751 11.855020 8.744371 29 C 6.573608 8.983663 8.547366 12.904733 9.541987 30 C 5.868580 8.213064 7.959341 12.724443 9.089803 31 C 4.527047 6.851259 6.606911 11.483765 7.761481 32 H 6.758528 7.930712 7.043813 8.882573 7.136749 33 H 5.722540 7.619975 7.213245 11.281423 8.075561 34 H 2.430955 4.179087 3.163857 7.097583 3.775255 35 H 2.118737 4.261010 4.330079 9.797715 5.699552 36 H 3.489918 1.080586 2.214891 6.603708 2.938924 37 H 4.826189 2.738204 2.728272 4.581820 2.162382 38 H 6.863470 5.067057 4.646696 2.673227 3.406842 39 H 6.182875 5.881436 4.632026 2.674419 3.407154 40 H 3.778452 4.032859 2.685237 4.591847 2.151397 41 H 4.886261 7.128789 6.269240 9.755600 6.899046 42 H 7.638087 10.050613 9.624049 13.922550 10.612540 43 H 6.513910 8.773878 8.661449 13.618663 9.866637 44 H 3.379845 5.136009 5.003904 9.876006 6.124084 45 H 2.551912 3.918844 3.530734 8.121783 4.475406 46 H 2.763979 4.793451 4.183915 8.566042 5.079270 47 H 2.689683 4.480799 4.392782 9.428155 5.578143 48 H 3.434282 5.703981 5.399762 10.234442 6.521949 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426822 1.400862 0.000000 25 C 2.414528 2.788911 2.410298 1.385655 0.000000 26 C 8.032254 9.073202 9.026369 7.917267 6.706578 27 C 8.697560 9.605105 9.358695 8.136140 7.051325 28 C 10.080353 10.988217 10.717690 9.473452 8.413017 29 C 10.841529 11.849046 11.704908 10.515435 9.373683 30 C 10.323885 11.431274 11.449935 10.355106 9.124459 31 C 8.970087 10.101230 10.181091 9.138482 7.876132 32 H 7.917243 8.365094 8.089098 7.319488 6.812144 33 H 9.096740 10.059813 10.113530 9.206205 8.149338 34 H 5.106748 6.000215 5.844639 4.726412 3.533582 35 H 6.800755 8.070078 8.397957 7.541052 6.166344 36 H 2.928516 4.248982 5.272022 5.286250 4.290063 37 H 1.085087 2.132821 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158354 3.409018 3.873519 39 H 3.873716 3.409324 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394009 2.142933 1.084233 41 H 8.249608 9.042506 8.664810 7.390217 6.406711 42 H 11.918941 12.915468 12.742527 11.532536 10.412694 43 H 11.054219 12.213816 12.315568 11.266709 10.003445 44 H 7.090873 8.248164 8.557975 7.779319 6.543227 45 H 5.418975 6.518624 6.814164 6.092885 4.902396 46 H 6.434518 7.421076 7.300057 6.144444 4.914854 47 H 6.773546 7.929197 8.084594 7.121584 5.810546 48 H 7.826555 8.928639 8.928152 7.816277 6.534874 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395956 2.380279 2.723385 2.395500 1.384939 32 H 5.626319 5.611815 6.434441 7.199658 7.211725 33 H 3.139087 3.651116 4.059736 4.058436 3.593003 34 H 3.193686 3.609096 4.993778 5.875526 5.632160 35 H 2.761126 4.038797 4.995883 5.052050 4.099011 36 H 7.294960 8.307921 9.595263 10.023949 9.208584 37 H 8.336540 9.142955 10.512594 11.160010 10.517947 38 H 10.052535 10.629932 12.015190 12.846583 12.382716 39 H 8.139594 8.173564 9.456779 10.591362 10.572977 40 H 5.885281 6.113557 7.452923 8.462778 8.305577 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411440 3.870182 3.380227 2.164331 1.084429 44 H 2.738362 3.986807 4.924685 4.980568 4.046573 45 H 3.459715 4.486824 5.711446 6.134234 5.429871 46 H 3.321291 3.651946 4.734079 5.439958 5.222887 47 H 4.004646 4.723696 5.636630 5.958197 5.404403 48 H 2.663039 3.187349 3.924800 4.234173 3.847351 31 32 33 34 35 31 C 0.000000 32 H 6.474746 0.000000 33 H 3.096636 4.161173 0.000000 34 H 4.431781 5.006259 4.955048 0.000000 35 H 2.827930 7.117712 4.774112 3.479570 0.000000 36 H 7.848880 8.734545 8.544532 5.221371 5.204330 37 H 9.140948 8.379663 9.278473 5.636668 6.814509 38 H 11.036719 9.124275 10.903857 7.024778 8.939325 39 H 9.433586 7.367227 9.477070 5.013437 8.079077 40 H 7.116482 6.442444 7.555935 2.745149 5.623863 41 H 3.368759 5.269174 4.209894 3.169421 4.519594 42 H 3.389588 7.981380 4.825451 6.929591 6.059130 43 H 2.135596 8.002039 4.102809 6.553201 4.570974 44 H 2.802975 5.152988 2.684243 3.639716 2.561261 45 H 4.102920 4.594121 3.789914 2.552692 3.023435 46 H 4.246933 7.399138 6.235501 2.645295 3.062039 47 H 4.425973 8.583119 6.822664 3.878725 2.513590 48 H 3.064512 7.871968 5.722029 3.742023 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306231 0.000000 38 H 4.708673 2.457352 0.000000 39 H 6.300851 4.958543 4.304358 0.000000 40 H 4.762386 4.299319 4.957738 2.473261 0.000000 41 H 8.205808 8.805916 10.089079 7.325659 5.423836 42 H 11.086978 12.243190 13.918274 11.567061 9.481677 43 H 9.720082 11.164962 13.133962 11.536913 9.226422 44 H 6.026944 7.105328 9.057739 8.292713 6.097780 45 H 4.824252 5.524341 7.339435 6.662755 4.587140 46 H 5.804905 6.869976 8.446135 6.371983 4.036505 47 H 5.371493 6.958559 8.857936 7.541267 5.154898 48 H 6.700660 8.106387 9.918051 8.081854 5.697035 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953017 2.522812 0.000000 44 H 4.472758 5.980393 4.525141 0.000000 45 H 4.562842 7.193157 6.080592 1.772827 0.000000 46 H 3.490851 6.395497 6.058333 4.762407 4.401567 47 H 4.892011 6.872572 5.984578 4.908075 4.821359 48 H 3.550089 5.131425 4.545187 4.413757 4.734834 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305668 0.0724291 0.0656209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9869533050 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= -0.000020 -0.000003 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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2242. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 1351 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2242. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2412 2235. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 A.U. after 3 cycles NFock= 3 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 -0.000000001 0.000000002 -0.000000019 2 9 0.000000198 0.000000697 0.000000408 3 9 0.000000096 0.000000860 0.000000185 4 8 0.000000045 0.000000137 -0.000000130 5 7 0.000000021 0.000000022 0.000000467 6 7 0.000000331 -0.000000312 0.000000554 7 7 0.000000278 -0.000000094 0.000000837 8 7 0.000000023 -0.000000169 -0.000000254 9 7 -0.000000452 -0.000001486 -0.000000808 10 6 0.000000288 -0.000000179 0.000000520 11 6 0.000000491 0.000000169 0.000000707 12 6 0.000000228 0.000000043 0.000000301 13 6 0.000000117 0.000000350 0.000000159 14 6 0.000000033 0.000000278 -0.000000077 15 6 -0.000000118 0.000000522 -0.000000254 16 6 -0.000000232 0.000000147 -0.000000215 17 6 -0.000000115 -0.000000221 -0.000000352 18 6 -0.000000303 -0.000000367 -0.000000036 19 6 -0.000000221 -0.000001401 -0.000000560 20 6 -0.000000209 -0.000000562 -0.000000383 21 6 -0.000000232 -0.000000795 -0.000000491 22 6 -0.000000319 -0.000001017 -0.000000502 23 6 -0.000000397 -0.000001023 -0.000000587 24 6 -0.000000313 -0.000000825 -0.000000686 25 6 -0.000000266 -0.000000590 -0.000000462 26 6 0.000000134 0.000000514 0.000000213 27 6 0.000000151 0.000000553 0.000000108 28 6 0.000000098 0.000000836 0.000000207 29 6 0.000000242 0.000000994 0.000000391 30 6 0.000000268 0.000000950 0.000000416 31 6 0.000000119 0.000000788 0.000000285 32 1 0.000000254 -0.000000445 0.000000642 33 1 0.000000344 0.000000331 0.000000771 34 1 -0.000000078 -0.000000072 0.000000017 35 1 0.000000046 0.000000488 0.000000064 36 1 -0.000000103 -0.000000386 -0.000000336 37 1 -0.000000161 -0.000000804 -0.000000336 38 1 -0.000000268 -0.000001229 -0.000000497 39 1 -0.000000311 -0.000000862 -0.000000628 40 1 -0.000000231 -0.000000427 -0.000000484 41 1 0.000000031 0.000000429 0.000000061 42 1 0.000000249 0.000001185 0.000000446 43 1 0.000000289 0.000001109 0.000000543 44 1 0.000000213 0.000000235 0.000000453 45 1 0.000000114 -0.000000073 0.000000344 46 1 -0.000000142 0.000000415 -0.000000380 47 1 -0.000000163 0.000000559 -0.000000395 48 1 -0.000000067 0.000000725 -0.000000224 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001486 RMS 0.000000481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000173 RMS 0.000000040 Search for a local minimum. Step number 132 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 132 DE= 1.14D-11 DEPred=-6.87D-12 R=-1.65D+00 Trust test=-1.65D+00 RLast= 5.63D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 ITU= -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00208 0.00314 0.00342 0.00420 0.00693 Eigenvalues --- 0.00849 0.00956 0.01331 0.01483 0.01655 Eigenvalues --- 0.01805 0.01915 0.02037 0.02072 0.02078 Eigenvalues --- 0.02139 0.02150 0.02169 0.02184 0.02194 Eigenvalues --- 0.02203 0.02211 0.02219 0.02236 0.02242 Eigenvalues --- 0.02261 0.02269 0.02286 0.02295 0.02405 Eigenvalues --- 0.02449 0.02500 0.03199 0.04546 0.04780 Eigenvalues --- 0.04888 0.05064 0.05448 0.05546 0.05598 Eigenvalues --- 0.05845 0.05929 0.06537 0.06701 0.07449 Eigenvalues --- 0.07472 0.08510 0.08659 0.09840 0.12720 Eigenvalues --- 0.14921 0.15364 0.15819 0.15903 0.15961 Eigenvalues --- 0.15993 0.16001 0.16002 0.16010 0.16019 Eigenvalues --- 0.16028 0.16098 0.16137 0.16943 0.18126 Eigenvalues --- 0.19091 0.19489 0.20764 0.21668 0.22109 Eigenvalues --- 0.22191 0.22859 0.23070 0.23505 0.23795 Eigenvalues --- 0.24234 0.24562 0.24804 0.24900 0.25010 Eigenvalues --- 0.25114 0.25378 0.25755 0.26233 0.26706 Eigenvalues --- 0.27493 0.28591 0.29548 0.29970 0.30756 Eigenvalues --- 0.32719 0.33564 0.34462 0.34500 0.34552 Eigenvalues --- 0.34685 0.34731 0.34786 0.35066 0.35349 Eigenvalues --- 0.35419 0.35446 0.35482 0.35496 0.35556 Eigenvalues --- 0.35679 0.35915 0.35996 0.36440 0.37006 Eigenvalues --- 0.39749 0.40964 0.41539 0.42242 0.42531 Eigenvalues --- 0.42975 0.44035 0.45490 0.45689 0.46795 Eigenvalues --- 0.46915 0.46964 0.47452 0.47718 0.47839 Eigenvalues --- 0.48076 0.48761 0.49269 0.51544 0.51823 Eigenvalues --- 0.52971 0.54203 0.54352 0.56791 0.59576 Eigenvalues --- 0.62415 0.68012 1.26607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-2.80127146D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08477190D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002000 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 0.00000 0.00000 0.00000 0.00000 3.27903 R2 3.23777 -0.00000 0.00000 -0.00000 -0.00000 3.23777 R3 2.55707 0.00000 0.00000 0.00000 0.00000 2.55707 R4 2.53667 -0.00000 0.00000 0.00000 0.00000 2.53667 R5 2.64916 0.00000 0.00000 -0.00000 -0.00000 2.64916 R6 1.84578 0.00000 0.00000 0.00000 0.00000 1.84578 R7 2.54818 0.00000 0.00000 0.00000 0.00000 2.54818 R8 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R9 2.72919 -0.00000 0.00000 -0.00000 -0.00000 2.72919 R10 2.49586 0.00000 0.00000 -0.00000 -0.00000 2.49586 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49618 -0.00000 0.00000 -0.00000 -0.00000 2.49618 R13 2.46433 0.00000 0.00000 0.00000 0.00000 2.46433 R14 2.60306 0.00000 0.00000 0.00000 0.00000 2.60306 R15 2.19649 -0.00000 0.00000 -0.00000 -0.00000 2.19649 R16 2.04433 -0.00000 0.00000 -0.00000 -0.00000 2.04433 R17 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R18 2.93360 -0.00000 0.00000 -0.00000 -0.00000 2.93360 R19 2.06229 0.00000 0.00000 0.00000 0.00000 2.06229 R20 2.06255 0.00000 0.00000 0.00000 0.00000 2.06255 R21 2.95554 0.00000 0.00000 0.00000 0.00000 2.95554 R22 2.87914 0.00000 0.00000 0.00000 0.00000 2.87914 R23 2.89676 -0.00000 0.00000 -0.00000 -0.00000 2.89676 R24 2.84058 0.00000 0.00000 -0.00000 -0.00000 2.84058 R25 2.06661 0.00000 0.00000 -0.00000 -0.00000 2.06661 R26 2.06442 0.00000 0.00000 0.00000 0.00000 2.06442 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59095 -0.00000 0.00000 -0.00000 -0.00000 2.59094 R30 2.04201 -0.00000 0.00000 -0.00000 -0.00000 2.04201 R31 2.77577 -0.00000 0.00000 -0.00000 -0.00000 2.77577 R32 2.70034 0.00000 0.00000 0.00000 0.00000 2.70034 R33 2.64985 -0.00000 0.00000 -0.00000 -0.00000 2.64985 R34 2.64868 0.00000 0.00000 0.00000 0.00000 2.64868 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05052 -0.00000 0.00000 0.00000 0.00000 2.05052 R37 2.64918 0.00000 0.00000 -0.00000 -0.00000 2.64918 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64725 0.00000 0.00000 0.00000 0.00000 2.64725 R40 2.61851 0.00000 0.00000 -0.00000 -0.00000 2.61851 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 2.63625 0.00000 0.00000 0.00000 0.00000 2.63625 R44 2.63798 0.00000 0.00000 0.00000 0.00000 2.63798 R45 2.61936 -0.00000 0.00000 0.00000 0.00000 2.61936 R46 2.04628 0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61876 -0.00000 0.00000 -0.00000 -0.00000 2.61876 R48 2.62818 -0.00000 0.00000 0.00000 0.00000 2.62818 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61715 -0.00000 0.00000 -0.00000 -0.00000 2.61715 R51 2.04927 -0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56465 0.00000 0.00000 0.00000 0.00000 1.56465 A2 1.85758 -0.00000 0.00000 0.00000 0.00000 1.85758 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.11036 0.00000 0.00000 0.00000 0.00000 2.11036 A5 2.25826 0.00000 0.00000 -0.00000 -0.00000 2.25826 A6 1.78747 -0.00000 0.00000 -0.00000 -0.00000 1.78747 A7 1.78454 0.00000 0.00000 -0.00000 -0.00000 1.78454 A8 1.96018 -0.00000 0.00000 -0.00000 -0.00000 1.96018 A9 2.01053 0.00000 0.00000 0.00000 0.00000 2.01053 A10 2.12142 -0.00000 0.00000 -0.00000 -0.00000 2.12142 A11 2.15121 -0.00000 0.00000 -0.00000 -0.00000 2.15121 A12 1.92827 0.00000 0.00000 0.00000 0.00000 1.92827 A13 2.14580 -0.00000 0.00000 -0.00000 -0.00000 2.14580 A14 2.20906 -0.00000 0.00000 -0.00000 -0.00000 2.20906 A15 1.96613 0.00000 0.00000 0.00000 0.00000 1.96613 A16 1.90001 -0.00000 0.00000 -0.00000 -0.00000 1.90001 A17 1.85811 -0.00000 0.00000 0.00000 0.00000 1.85811 A18 1.92877 -0.00000 0.00000 -0.00000 -0.00000 1.92877 A19 1.91261 -0.00000 0.00000 0.00000 0.00000 1.91261 A20 1.89580 0.00000 0.00000 -0.00000 -0.00000 1.89580 A21 1.91772 0.00000 0.00000 0.00000 0.00000 1.91772 A22 1.92664 0.00000 0.00000 -0.00000 -0.00000 1.92664 A23 1.87161 -0.00000 0.00000 -0.00000 -0.00000 1.87161 A24 1.90814 -0.00000 0.00000 -0.00000 -0.00000 1.90814 A25 1.91361 0.00000 0.00000 -0.00000 -0.00000 1.91361 A26 1.92589 0.00000 0.00000 0.00000 0.00000 1.92589 A27 1.94557 0.00000 0.00000 -0.00000 -0.00000 1.94557 A28 1.92735 -0.00000 0.00000 -0.00000 -0.00000 1.92735 A29 1.88481 -0.00000 0.00000 -0.00000 -0.00000 1.88481 A30 1.91094 0.00000 0.00000 0.00000 0.00000 1.91094 A31 1.90346 0.00000 0.00000 0.00000 0.00000 1.90346 A32 1.89059 -0.00000 0.00000 0.00000 0.00000 1.89059 A33 1.92333 -0.00000 0.00000 -0.00000 -0.00000 1.92333 A34 1.92668 0.00000 0.00000 0.00000 0.00000 1.92668 A35 1.93064 -0.00000 0.00000 -0.00000 -0.00000 1.93064 A36 1.89681 0.00000 0.00000 0.00000 0.00000 1.89681 A37 1.89567 0.00000 0.00000 -0.00000 -0.00000 1.89567 A38 1.88984 0.00000 0.00000 0.00000 0.00000 1.88984 A39 1.98237 -0.00000 0.00000 -0.00000 -0.00000 1.98237 A40 2.14282 0.00000 0.00000 0.00000 0.00000 2.14282 A41 2.15772 -0.00000 0.00000 -0.00000 -0.00000 2.15772 A42 1.92753 0.00000 0.00000 0.00000 0.00000 1.92753 A43 2.10674 0.00000 0.00000 0.00000 0.00000 2.10675 A44 2.24865 -0.00000 0.00000 -0.00000 -0.00000 2.24865 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08828 -0.00000 0.00000 -0.00000 -0.00000 2.08828 A47 2.20485 0.00000 0.00000 0.00000 0.00000 2.20485 A48 2.11523 -0.00000 0.00000 -0.00000 -0.00000 2.11523 A49 2.09293 -0.00000 0.00000 -0.00000 -0.00000 2.09293 A50 2.07503 0.00000 0.00000 0.00000 0.00000 2.07503 A51 2.10856 0.00000 0.00000 -0.00000 -0.00000 2.10856 A52 2.09844 -0.00000 0.00000 -0.00000 -0.00000 2.09844 A53 2.07604 -0.00000 0.00000 0.00000 0.00000 2.07604 A54 2.09029 0.00000 0.00000 -0.00000 -0.00000 2.09029 A55 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A56 2.09297 -0.00000 0.00000 -0.00000 -0.00000 2.09297 A57 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A58 2.09562 0.00000 0.00000 -0.00000 -0.00000 2.09562 A59 2.09378 -0.00000 0.00000 0.00000 0.00000 2.09378 A60 2.09023 -0.00000 0.00000 0.00000 0.00000 2.09023 A61 2.09301 -0.00000 0.00000 -0.00000 -0.00000 2.09301 A62 2.09994 0.00000 0.00000 0.00000 0.00000 2.09994 A63 2.10844 0.00000 0.00000 -0.00000 -0.00000 2.10844 A64 2.08255 0.00000 0.00000 -0.00000 -0.00000 2.08255 A65 2.09216 -0.00000 0.00000 0.00000 0.00000 2.09216 A66 2.09985 -0.00000 0.00000 -0.00000 -0.00000 2.09985 A67 2.14042 0.00000 0.00000 0.00000 0.00000 2.14042 A68 2.04281 -0.00000 0.00000 -0.00000 -0.00000 2.04281 A69 2.09460 -0.00000 0.00000 -0.00000 -0.00000 2.09460 A70 2.08652 -0.00000 0.00000 -0.00000 -0.00000 2.08652 A71 2.10207 0.00000 0.00000 0.00000 0.00000 2.10207 A72 2.07032 -0.00000 0.00000 -0.00000 -0.00000 2.07032 A73 2.07626 -0.00000 0.00000 -0.00000 -0.00000 2.07625 A74 2.13661 0.00000 0.00000 0.00000 0.00000 2.13661 A75 2.06268 0.00000 0.00000 -0.00000 -0.00000 2.06268 A76 2.10028 -0.00000 0.00000 -0.00000 -0.00000 2.10028 A77 2.12022 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0.00000 0.00000 0.00106 D121 3.13842 -0.00000 0.00000 -0.00000 -0.00000 3.13842 D122 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D123 -0.00389 0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14058 0.00000 0.00000 0.00000 0.00000 3.14058 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 0.000020 0.000004 NO Predicted change in Energy=-9.422115D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963929 7.975235 6.692536 2 9 0 -2.001262 10.812190 2.800645 3 9 0 2.380799 9.369823 -0.041604 4 8 0 1.081696 8.427953 4.472777 5 7 0 1.113055 11.199952 5.092893 6 7 0 2.115476 10.927999 5.952822 7 7 0 2.702477 12.609305 4.559581 8 7 0 -0.488442 7.381182 6.490045 9 7 0 3.763519 4.213863 11.973990 10 6 0 3.041948 11.797876 5.593172 11 6 0 1.480412 12.199225 4.271092 12 6 0 -0.110831 10.433494 5.113690 13 6 0 -0.055746 9.193707 4.181044 14 6 0 -1.351870 8.340588 4.376919 15 6 0 -1.362345 7.116071 3.454836 16 6 0 -1.474214 7.892835 5.806627 17 6 0 -2.183560 7.277740 8.049043 18 6 0 -0.863940 7.032996 7.768802 19 6 0 2.979738 4.694530 11.262891 20 6 0 0.123597 6.439554 8.679947 21 6 0 -0.114759 6.363682 10.059697 22 6 0 0.815707 5.790193 10.909673 23 6 0 2.015251 5.284742 10.389201 24 6 0 2.268861 5.362400 9.013677 25 6 0 1.328748 5.935232 8.172196 26 6 0 0.065416 9.648017 2.731834 27 6 0 1.181931 9.294133 1.974007 28 6 0 1.294472 9.726229 0.661791 29 6 0 0.328224 10.510808 0.052519 30 6 0 -0.790359 10.871022 0.796340 31 6 0 -0.900855 10.438655 2.107410 32 1 0 3.995474 11.851803 6.101303 33 1 0 0.834169 12.593245 3.499040 34 1 0 0.907118 7.988417 5.327387 35 1 0 -2.211776 8.973376 4.140050 36 1 0 -2.733601 7.070146 8.955699 37 1 0 -1.028450 6.771512 10.479526 38 1 0 0.624306 5.738330 11.976028 39 1 0 3.197530 4.971564 8.611791 40 1 0 1.519880 5.989438 7.106319 41 1 0 1.956958 8.682335 2.418514 42 1 0 0.450742 10.829936 -0.976320 43 1 0 -1.578962 11.482783 0.372263 44 1 0 -0.940227 11.085489 4.834447 45 1 0 -0.254947 10.108833 6.145725 46 1 0 -0.479314 6.499202 3.636939 47 1 0 -2.254894 6.511461 3.634820 48 1 0 -1.362584 7.423909 2.406341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911401 0.000000 3 F 8.709744 5.418604 0.000000 4 O 4.636740 4.240901 4.791078 0.000000 5 N 5.438700 3.886352 5.596392 2.840687 0.000000 6 N 5.921685 5.186248 6.199311 3.083742 1.348438 7 N 7.624451 5.333726 5.636367 4.485329 2.190196 8 N 2.553808 5.260429 7.406057 2.762323 4.370335 9 N 9.343459 12.685459 13.148017 9.012154 10.157750 10 C 7.203592 5.848398 6.171164 4.056385 2.080486 11 C 6.592241 4.025933 5.235987 3.797650 1.344937 12 C 4.083621 3.011199 5.823803 2.419728 1.444225 13 C 4.031103 2.882711 4.878374 1.401878 2.494510 14 C 2.845049 3.002527 5.874988 2.437019 3.842451 15 C 3.712942 3.807555 5.596036 2.954754 5.048655 16 C 1.735187 4.223309 7.158521 2.932266 4.259155 17 C 1.713355 6.330185 9.522014 4.977405 5.915254 18 C 2.540889 6.344951 8.774483 4.073719 5.332216 19 C 8.184030 11.569172 12.247804 7.977885 9.158269 20 C 3.980067 7.628969 9.473484 4.750995 6.042133 21 C 4.696024 8.720204 10.830558 6.075063 7.040325 22 C 6.069950 9.945456 11.627284 6.961476 7.949141 23 C 6.759905 10.211329 11.208176 6.764272 7.990904 24 C 6.292590 9.302469 9.903034 5.605956 7.126391 25 C 4.977759 7.982935 8.964917 4.467705 6.102942 26 C 5.259496 2.373014 3.623582 2.356324 3.013411 27 C 6.418113 3.622230 2.346423 2.646539 3.655727 28 C 7.587480 4.076257 1.342347 4.031676 4.673267 29 C 7.833086 3.615181 2.350270 4.944157 5.147451 30 C 6.919185 2.342432 3.607214 4.794723 4.710790 31 C 5.598937 1.353145 4.065700 3.683530 3.680830 32 H 7.988155 6.923581 6.819290 4.781731 3.122521 33 H 6.778642 3.420465 5.031767 4.284752 2.135278 34 H 4.104730 4.776693 5.736383 0.976743 3.226663 35 H 2.842043 2.284635 6.223756 3.354869 4.113399 36 H 2.448294 7.240435 10.601748 6.041251 6.839103 37 H 4.419991 8.731475 11.360827 6.578567 7.294720 38 H 6.767160 10.808576 12.676612 7.983862 8.800326 39 H 7.118226 9.742164 9.741303 5.792651 7.451207 40 H 4.921295 7.361807 7.953678 3.615785 5.600790 41 H 6.556095 4.511077 2.589298 2.247397 3.768669 42 H 8.866829 4.503122 2.594367 5.988346 6.116446 43 H 7.359816 2.554423 4.507282 5.764140 5.441626 44 H 4.149885 2.310160 6.143989 3.358791 2.072646 45 H 3.491393 3.838474 6.765821 2.722265 2.042162 46 H 4.205788 4.649471 5.472878 2.618293 5.172281 47 H 3.463379 4.388217 6.570843 3.938012 5.954074 48 H 4.608659 3.470422 4.877697 3.354514 5.254031 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432710 6.421987 0.000000 9 N 9.167886 11.250898 7.627892 0.000000 10 C 1.320751 1.357191 5.724965 9.937442 0.000000 11 C 2.201712 1.320921 5.658063 11.327542 2.085035 12 C 2.430046 3.599429 3.369503 10.037834 3.468639 13 C 3.295629 4.406517 2.967146 10.005780 4.286200 14 C 4.604417 5.890079 2.476140 10.045524 5.721691 15 C 5.732885 6.922344 3.169618 10.357281 6.774184 16 C 4.703134 6.422224 1.304069 8.888478 5.974163 17 C 6.016664 8.029650 2.305341 7.756307 7.332725 18 C 5.229317 7.356198 1.377481 6.858898 6.534019 19 C 8.234071 10.375688 6.482780 1.162331 9.088845 20 C 5.617022 7.854544 2.461083 5.390125 6.837877 21 C 6.532486 8.786120 3.730599 4.829832 7.710065 22 C 7.256502 9.507042 4.874953 3.508159 8.325478 23 C 7.178987 9.386478 5.085957 2.591289 8.153337 24 C 6.353602 8.517313 4.248167 3.509500 7.328906 25 C 5.520171 7.712416 2.867505 4.831652 6.630008 26 C 4.026892 4.366231 4.423737 11.341227 4.654986 27 C 4.401363 4.470752 5.181132 11.509709 4.777735 28 C 5.487559 5.048502 6.530434 12.823736 5.627069 29 C 6.179150 5.509481 7.204390 13.913096 6.302356 30 C 5.919158 5.420656 6.684939 13.783883 6.209286 31 C 4.911711 4.869175 5.359638 12.563989 5.435413 32 H 2.099964 2.150013 6.343743 9.637447 1.081812 33 H 3.230455 2.148390 6.153130 12.272730 3.145201 34 H 3.239204 5.016518 1.915227 8.159878 4.374943 35 H 5.082500 6.127468 3.320759 10.942017 6.139298 36 H 6.885772 8.919589 3.349169 7.712393 8.186268 37 H 6.903022 9.112924 4.071765 5.633645 8.106104 38 H 8.089207 10.321471 5.833797 3.489794 9.127099 39 H 6.612116 8.660287 4.888195 3.492683 7.465574 40 H 5.106337 7.190761 2.519941 5.646309 6.192274 41 H 4.190401 4.534430 4.924464 10.702244 4.578455 42 H 7.126988 6.235597 8.277836 14.915007 7.128077 43 H 6.715601 6.093718 7.445779 14.696237 6.979254 44 H 3.257742 3.958137 4.082525 10.968935 4.115929 45 H 2.515383 4.185041 2.759195 9.212351 3.745357 46 H 5.631207 6.950426 2.986332 9.629684 6.655981 47 H 6.631672 7.912926 3.468295 10.537647 7.735493 48 H 6.078904 6.931773 4.176432 11.319065 6.977634 11 12 13 14 15 11 C 0.000000 12 C 2.521871 0.000000 13 C 3.376541 1.552397 0.000000 14 C 4.787703 2.542295 1.564006 0.000000 15 C 5.880986 3.914509 2.559521 1.532902 0.000000 16 C 5.443590 2.965455 2.519293 1.503169 2.479273 17 C 7.205457 4.782393 4.812477 3.912269 4.669825 18 C 6.664825 4.379518 4.265426 3.667799 4.343456 19 C 10.365986 8.961027 8.922405 8.914773 9.256526 20 C 7.379211 5.359543 5.278034 4.930211 5.474256 21 C 8.372938 6.405183 6.524652 6.142685 6.763634 22 C 9.251393 7.484125 7.590637 7.340285 7.878861 23 C 9.248102 7.672085 7.623008 7.538119 7.927632 24 C 8.357986 6.825601 6.590679 6.593847 6.867440 25 C 7.381004 5.626829 5.335145 5.232168 5.557863 26 C 3.298513 2.514215 1.523578 2.534635 2.995327 27 C 3.715542 3.581479 2.532380 3.619859 3.661987 28 C 4.379193 4.721706 3.806811 4.767106 4.655395 29 C 4.687713 5.080768 4.350507 5.121816 5.094901 30 C 4.358259 4.392346 3.848281 4.420287 4.636208 31 C 3.667636 3.108357 2.562043 3.123455 3.614982 32 H 3.129842 4.455190 5.212029 6.625422 7.624773 33 H 1.081178 2.857384 3.579657 4.861536 5.901361 34 H 4.378965 2.657121 1.921961 2.475972 3.068859 35 H 4.904643 2.737497 2.167647 1.093602 2.154213 36 H 8.124709 5.740389 5.871775 4.948579 5.669387 37 H 8.619693 6.560817 6.817921 6.309391 7.041057 38 H 10.091685 8.347255 8.553588 8.271848 8.857520 39 H 8.604025 7.281115 6.931220 7.069760 7.210101 40 H 6.826531 5.136090 4.615969 4.607003 4.786423 41 H 4.003455 3.821817 2.723782 3.860114 3.813780 42 H 5.520010 6.128683 5.434352 6.172797 6.059309 43 H 5.007387 5.073219 4.697540 5.095315 5.349520 44 H 2.723466 1.091316 2.188169 2.813053 4.223481 45 H 3.300827 1.091453 2.176489 2.731044 4.174187 46 H 6.060770 4.218439 2.781334 2.167862 1.092443 47 H 6.834325 4.708121 3.511275 2.170684 1.092973 48 H 5.862044 4.237242 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735481 6.607680 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719644 3.026247 2.501490 3.716135 1.402242 22 C 5.975443 4.403589 3.772378 2.451178 2.423296 23 C 6.322856 5.203690 4.267625 1.428958 2.798838 24 C 5.540657 4.941973 3.762319 2.451604 2.423591 25 C 4.157490 3.762154 2.485095 3.717191 1.401621 26 C 3.860761 6.240899 5.750921 10.286362 6.758525 27 C 4.869058 7.231766 6.548129 10.520068 7.364667 28 C 6.123422 8.524277 7.900750 11.855017 8.744370 29 C 6.573608 8.983662 8.547366 12.904730 9.541986 30 C 5.868580 8.213062 7.959340 12.724440 9.089801 31 C 4.527046 6.851257 6.606909 11.483763 7.761479 32 H 6.758531 7.930712 7.043817 8.882582 7.136755 33 H 5.722538 7.619961 7.213239 11.281425 8.075557 34 H 2.430956 4.179085 3.163856 7.097581 3.775253 35 H 2.118737 4.261010 4.330079 9.797715 5.699552 36 H 3.489918 1.080586 2.214890 6.603706 2.938923 37 H 4.826185 2.738210 2.728271 4.581821 2.162382 38 H 6.863468 5.067061 4.646696 2.673227 3.406842 39 H 6.182876 5.881433 4.632026 2.674418 3.407154 40 H 3.778454 4.032854 2.685236 4.591847 2.151397 41 H 4.886262 7.128789 6.269240 9.755597 6.899045 42 H 7.638088 10.050613 9.624049 13.922547 10.612538 43 H 6.513910 8.773875 8.661447 13.618661 9.866635 44 H 3.379840 5.135996 5.003895 9.876000 6.124076 45 H 2.551910 3.918833 3.530726 8.121777 4.475398 46 H 2.763980 4.793457 4.183917 8.566039 5.079270 47 H 2.689684 4.480807 4.392785 9.428154 5.578145 48 H 3.434282 5.703985 5.399764 10.234439 6.521949 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426822 1.400862 0.000000 25 C 2.414528 2.788912 2.410298 1.385655 0.000000 26 C 8.032241 9.073191 9.026367 7.917274 6.706587 27 C 8.697548 9.605095 9.358693 8.136147 7.051334 28 C 10.080342 10.988206 10.717688 9.473459 8.413026 29 C 10.841518 11.849035 11.704906 10.515442 9.373692 30 C 10.323872 11.431263 11.449933 10.355113 9.124467 31 C 8.970074 10.101219 10.181088 9.138489 7.876140 32 H 7.917220 8.365073 8.089106 7.319526 6.812183 33 H 9.096711 10.059788 10.113530 9.206231 8.149364 34 H 5.106736 6.000204 5.844637 4.726419 3.533592 35 H 6.800751 8.070074 8.397957 7.541054 6.166347 36 H 2.928522 4.248986 5.272020 5.286245 4.290058 37 H 1.085087 2.132821 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158354 3.409019 3.873519 39 H 3.873716 3.409324 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394010 2.142933 1.084233 41 H 8.249597 9.042495 8.664808 7.390225 6.406721 42 H 11.918930 12.915457 12.742525 11.532543 10.412702 43 H 11.054207 12.213805 12.315565 11.266715 10.003453 44 H 7.090847 8.248141 8.557968 7.779329 6.543238 45 H 5.418948 6.518601 6.814158 6.092896 4.902410 46 H 6.434523 7.421080 7.300055 6.144436 4.914845 47 H 6.773556 7.929205 8.084593 7.121573 5.810534 48 H 7.826558 8.928641 8.928150 7.816271 6.534869 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395957 2.380279 2.723385 2.395500 1.384939 32 H 5.626309 5.611798 6.434420 7.199638 7.211710 33 H 3.139101 3.651138 4.059759 4.058453 3.593011 34 H 3.193686 3.609097 4.993778 5.875527 5.632161 35 H 2.761126 4.038796 4.995883 5.052049 4.099010 36 H 7.294958 8.307920 9.595262 10.023948 9.208582 37 H 8.336519 9.142935 10.512575 11.159990 10.517926 38 H 10.052518 10.629916 12.015174 12.846567 12.382699 39 H 8.139609 8.173581 9.456795 10.591378 10.572991 40 H 5.885302 6.113579 7.452943 8.462797 8.305595 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411441 3.870182 3.380227 2.164331 1.084430 44 H 2.738362 3.986807 4.924685 4.980569 4.046574 45 H 3.459716 4.486824 5.711446 6.134234 5.429872 46 H 3.321292 3.651948 4.734082 5.439961 5.222889 47 H 4.004648 4.723698 5.636633 5.958200 5.404406 48 H 2.663040 3.187351 3.924803 4.234176 3.847354 31 32 33 34 35 31 C 0.000000 32 H 6.474736 0.000000 33 H 3.096643 4.161173 0.000000 34 H 4.431782 5.006260 4.955060 0.000000 35 H 2.827929 7.117711 4.774110 3.479571 0.000000 36 H 7.848877 8.734544 8.544515 5.221370 5.204331 37 H 9.140927 8.379618 9.278422 5.636649 6.814501 38 H 11.036702 9.124238 10.903817 7.024763 8.939320 39 H 9.433600 7.367289 9.477116 5.013451 8.079081 40 H 7.116501 6.442511 7.555987 2.745176 5.623868 41 H 3.368759 5.269156 4.209918 3.169421 4.519594 42 H 3.389588 7.981359 4.825466 6.929591 6.059130 43 H 2.135596 8.002026 4.102812 6.553202 4.570974 44 H 2.802976 5.152989 2.684235 3.639716 2.561259 45 H 4.102921 4.594126 3.789910 2.552692 3.023438 46 H 4.246934 7.399132 6.235513 2.645292 3.062039 47 H 4.425975 8.583116 6.822671 3.878724 2.513591 48 H 3.064514 7.871961 5.722040 3.742021 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306246 0.000000 38 H 4.708679 2.457353 0.000000 39 H 6.300844 4.958543 4.304358 0.000000 40 H 4.762377 4.299319 4.957738 2.473262 0.000000 41 H 8.205808 8.805897 10.089063 7.325676 5.423860 42 H 11.086977 12.243170 13.918258 11.567076 9.481695 43 H 9.720079 11.164941 13.133945 11.536927 9.226439 44 H 6.026930 7.105287 9.057707 8.292734 6.097808 45 H 4.824241 5.524296 7.339402 6.662778 4.587174 46 H 5.804911 6.869985 8.446141 6.371970 4.036488 47 H 5.371503 6.958577 8.857950 7.541250 5.154874 48 H 6.700666 8.106391 9.918055 8.081846 5.697025 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953018 2.522813 0.000000 44 H 4.472757 5.980394 4.525142 0.000000 45 H 4.562841 7.193157 6.080594 1.772827 0.000000 46 H 3.490853 6.395500 6.058335 4.762404 4.401566 47 H 4.892013 6.872576 5.984581 4.908074 4.821360 48 H 3.550090 5.131429 4.545190 4.413757 4.734835 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305668 0.0724291 0.0656209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9870879976 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= 0.000022 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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1477. Iteration 1 A*A^-1 deviation from orthogonality is 3.02D-15 for 1101 308. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1477. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3145 1517. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 A.U. after 4 cycles NFock= 4 Conv=0.27D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000000120 -0.000000267 2 9 0.000000250 0.000000687 0.000000418 3 9 0.000000127 0.000000837 0.000000164 4 8 -0.000000013 0.000000142 0.000000086 5 7 0.000000493 0.000000006 0.000000477 6 7 0.000000057 -0.000000185 0.000000391 7 7 0.000000422 0.000000015 0.000000726 8 7 -0.000000182 -0.000000105 -0.000000148 9 7 -0.000000415 -0.000001514 -0.000000766 10 6 0.000000287 -0.000000315 0.000000744 11 6 0.000000184 0.000000086 0.000000690 12 6 0.000000028 0.000000165 0.000000412 13 6 0.000000001 0.000000176 0.000000062 14 6 -0.000000032 0.000000423 -0.000000037 15 6 -0.000000075 0.000000504 -0.000000302 16 6 0.000000012 0.000000061 -0.000000028 17 6 -0.000000123 -0.000000338 -0.000000125 18 6 0.000000017 -0.000000258 -0.000000582 19 6 -0.000000422 -0.000001272 -0.000000721 20 6 -0.000000175 -0.000000612 -0.000000393 21 6 -0.000000199 -0.000000839 -0.000000339 22 6 -0.000000310 -0.000001059 -0.000000487 23 6 -0.000000276 -0.000001071 -0.000000675 24 6 -0.000000267 -0.000000834 -0.000000504 25 6 -0.000000267 -0.000000573 -0.000000471 26 6 0.000000072 0.000000551 0.000000219 27 6 0.000000040 0.000000607 0.000000184 28 6 0.000000201 0.000000776 0.000000259 29 6 0.000000174 0.000001025 0.000000354 30 6 0.000000213 0.000000984 0.000000419 31 6 0.000000253 0.000000665 0.000000433 32 1 0.000000310 -0.000000426 0.000000654 33 1 0.000000383 0.000000299 0.000000751 34 1 -0.000000028 -0.000000008 -0.000000167 35 1 0.000000041 0.000000433 0.000000068 36 1 -0.000000214 -0.000000382 -0.000000258 37 1 -0.000000213 -0.000000834 -0.000000331 38 1 -0.000000299 -0.000001251 -0.000000519 39 1 -0.000000337 -0.000000812 -0.000000649 40 1 -0.000000222 -0.000000397 -0.000000439 41 1 0.000000045 0.000000421 0.000000019 42 1 0.000000243 0.000001192 0.000000414 43 1 0.000000300 0.000001111 0.000000529 44 1 0.000000226 0.000000225 0.000000493 45 1 0.000000177 -0.000000107 0.000000225 46 1 -0.000000185 0.000000400 -0.000000387 47 1 -0.000000158 0.000000570 -0.000000389 48 1 -0.000000076 0.000000713 -0.000000204 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001514 RMS 0.000000481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000138 RMS 0.000000038 Search for a local minimum. Step number 133 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 133 DE= -1.00D-11 DEPred=-9.42D-12 R= 1.06D+00 Trust test= 1.06D+00 RLast= 6.50D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 ITU= -1 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00208 0.00314 0.00342 0.00420 0.00693 Eigenvalues --- 0.00849 0.00956 0.01331 0.01483 0.01655 Eigenvalues --- 0.01805 0.01915 0.02037 0.02072 0.02078 Eigenvalues --- 0.02139 0.02150 0.02169 0.02184 0.02194 Eigenvalues --- 0.02203 0.02211 0.02219 0.02236 0.02242 Eigenvalues --- 0.02261 0.02269 0.02286 0.02295 0.02405 Eigenvalues --- 0.02449 0.02500 0.03199 0.04546 0.04780 Eigenvalues --- 0.04888 0.05064 0.05448 0.05546 0.05598 Eigenvalues --- 0.05845 0.05929 0.06537 0.06701 0.07449 Eigenvalues --- 0.07472 0.08510 0.08659 0.09840 0.12720 Eigenvalues --- 0.14921 0.15364 0.15819 0.15903 0.15961 Eigenvalues --- 0.15993 0.16001 0.16002 0.16010 0.16019 Eigenvalues --- 0.16028 0.16098 0.16137 0.16943 0.18126 Eigenvalues --- 0.19091 0.19489 0.20764 0.21668 0.22109 Eigenvalues --- 0.22191 0.22859 0.23070 0.23505 0.23795 Eigenvalues --- 0.24234 0.24562 0.24804 0.24900 0.25010 Eigenvalues --- 0.25114 0.25378 0.25755 0.26233 0.26706 Eigenvalues --- 0.27493 0.28591 0.29548 0.29970 0.30756 Eigenvalues --- 0.32719 0.33564 0.34462 0.34500 0.34552 Eigenvalues --- 0.34685 0.34731 0.34786 0.35066 0.35349 Eigenvalues --- 0.35419 0.35446 0.35482 0.35496 0.35556 Eigenvalues --- 0.35679 0.35915 0.35996 0.36440 0.37006 Eigenvalues --- 0.39749 0.40964 0.41539 0.42242 0.42531 Eigenvalues --- 0.42975 0.44035 0.45490 0.45689 0.46795 Eigenvalues --- 0.46915 0.46964 0.47452 0.47718 0.47839 Eigenvalues --- 0.48076 0.48761 0.49269 0.51544 0.51823 Eigenvalues --- 0.52971 0.54203 0.54352 0.56791 0.59576 Eigenvalues --- 0.62415 0.68012 1.26607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-2.57666767D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08477194D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001911 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 -0.00000 0.00000 -0.00000 -0.00000 3.27903 R2 3.23777 0.00000 0.00000 0.00000 0.00000 3.23777 R3 2.55707 -0.00000 0.00000 -0.00000 -0.00000 2.55707 R4 2.53667 0.00000 0.00000 -0.00000 -0.00000 2.53667 R5 2.64916 -0.00000 0.00000 0.00000 0.00000 2.64916 R6 1.84578 -0.00000 0.00000 -0.00000 -0.00000 1.84578 R7 2.54818 -0.00000 0.00000 -0.00000 -0.00000 2.54818 R8 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R9 2.72919 0.00000 0.00000 0.00000 0.00000 2.72919 R10 2.49586 -0.00000 0.00000 0.00000 0.00000 2.49586 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49618 0.00000 0.00000 0.00000 0.00000 2.49618 R13 2.46433 -0.00000 0.00000 0.00000 0.00000 2.46433 R14 2.60306 -0.00000 0.00000 -0.00000 -0.00000 2.60306 R15 2.19649 0.00000 0.00000 0.00000 0.00000 2.19649 R16 2.04433 0.00000 0.00000 0.00000 0.00000 2.04433 R17 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R18 2.93360 0.00000 0.00000 0.00000 0.00000 2.93361 R19 2.06229 -0.00000 0.00000 -0.00000 -0.00000 2.06229 R20 2.06255 -0.00000 0.00000 -0.00000 -0.00000 2.06255 R21 2.95554 -0.00000 0.00000 -0.00000 -0.00000 2.95554 R22 2.87914 -0.00000 0.00000 -0.00000 -0.00000 2.87914 R23 2.89676 0.00000 0.00000 0.00000 0.00000 2.89676 R24 2.84058 -0.00000 0.00000 0.00000 0.00000 2.84058 R25 2.06661 -0.00000 0.00000 0.00000 0.00000 2.06661 R26 2.06442 -0.00000 0.00000 -0.00000 -0.00000 2.06442 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06500 -0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59094 0.00000 0.00000 0.00000 0.00000 2.59095 R30 2.04201 0.00000 0.00000 0.00000 0.00000 2.04201 R31 2.77577 0.00000 0.00000 0.00000 0.00000 2.77577 R32 2.70034 -0.00000 0.00000 -0.00000 -0.00000 2.70034 R33 2.64985 0.00000 0.00000 0.00000 0.00000 2.64985 R34 2.64868 -0.00000 0.00000 -0.00000 -0.00000 2.64868 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05052 0.00000 0.00000 -0.00000 -0.00000 2.05052 R37 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64725 -0.00000 0.00000 -0.00000 -0.00000 2.64725 R40 2.61851 -0.00000 0.00000 0.00000 0.00000 2.61851 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 2.63625 -0.00000 0.00000 -0.00000 -0.00000 2.63625 R44 2.63798 -0.00000 0.00000 -0.00000 -0.00000 2.63798 R45 2.61936 0.00000 0.00000 -0.00000 -0.00000 2.61936 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61876 0.00000 0.00000 0.00000 0.00000 2.61876 R48 2.62818 0.00000 0.00000 -0.00000 -0.00000 2.62818 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61715 0.00000 0.00000 0.00000 0.00000 2.61715 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56465 -0.00000 0.00000 -0.00000 -0.00000 1.56465 A2 1.85758 0.00000 0.00000 -0.00000 -0.00000 1.85758 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.11036 -0.00000 0.00000 -0.00000 -0.00000 2.11036 A5 2.25826 0.00000 0.00000 0.00000 0.00000 2.25826 A6 1.78747 0.00000 0.00000 0.00000 0.00000 1.78747 A7 1.78454 -0.00000 0.00000 0.00000 0.00000 1.78454 A8 1.96018 -0.00000 0.00000 0.00000 0.00000 1.96018 A9 2.01053 -0.00000 0.00000 -0.00000 -0.00000 2.01053 A10 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A11 2.15121 0.00000 0.00000 0.00000 0.00000 2.15121 A12 1.92827 -0.00000 0.00000 -0.00000 -0.00000 1.92827 A13 2.14580 0.00000 0.00000 0.00000 0.00000 2.14580 A14 2.20906 0.00000 0.00000 0.00000 0.00000 2.20906 A15 1.96613 -0.00000 0.00000 -0.00000 -0.00000 1.96613 A16 1.90001 0.00000 0.00000 0.00000 0.00000 1.90001 A17 1.85811 0.00000 0.00000 -0.00000 -0.00000 1.85811 A18 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A19 1.91261 0.00000 0.00000 -0.00000 -0.00000 1.91261 A20 1.89580 0.00000 0.00000 0.00000 0.00000 1.89580 A21 1.91772 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000110 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-8.918554D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963929 7.975236 6.692538 2 9 0 -2.001261 10.812195 2.800646 3 9 0 2.380789 9.369810 -0.041611 4 8 0 1.081695 8.427956 4.472777 5 7 0 1.113062 11.199952 5.092889 6 7 0 2.115474 10.928005 5.952830 7 7 0 2.702494 12.609292 4.559575 8 7 0 -0.488441 7.381189 6.490048 9 7 0 3.763519 4.213863 11.973992 10 6 0 3.041952 11.797874 5.593179 11 6 0 1.480430 12.199214 4.271080 12 6 0 -0.110828 10.433500 5.113687 13 6 0 -0.055747 9.193710 4.181044 14 6 0 -1.351871 8.340594 4.376922 15 6 0 -1.362351 7.116076 3.454840 16 6 0 -1.474213 7.892842 5.806631 17 6 0 -2.183560 7.277738 8.049044 18 6 0 -0.863939 7.032998 7.768804 19 6 0 2.979739 4.694531 11.262892 20 6 0 0.123598 6.439555 8.679949 21 6 0 -0.114773 6.363650 10.059695 22 6 0 0.815692 5.790161 10.909670 23 6 0 2.015252 5.284743 10.389202 24 6 0 2.268877 5.362433 9.013683 25 6 0 1.328764 5.935264 8.172202 26 6 0 0.065414 9.648017 2.731833 27 6 0 1.181926 9.294128 1.974003 28 6 0 1.294465 9.726221 0.661787 29 6 0 0.328217 10.510800 0.052515 30 6 0 -0.790363 10.871020 0.796338 31 6 0 -0.900857 10.438656 2.107409 32 1 0 3.995474 11.851803 6.101318 33 1 0 0.834196 12.593227 3.499017 34 1 0 0.907117 7.988421 5.327388 35 1 0 -2.211777 8.973383 4.140055 36 1 0 -2.733603 7.070143 8.955699 37 1 0 -1.028477 6.771455 10.479521 38 1 0 0.624279 5.738273 11.976021 39 1 0 3.197557 4.971622 8.611800 40 1 0 1.519907 5.989495 7.106329 41 1 0 1.956952 8.682329 2.418510 42 1 0 0.450733 10.829926 -0.976325 43 1 0 -1.578965 11.482782 0.372261 44 1 0 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6.330189 9.522013 4.977406 5.915262 18 C 2.540889 6.344953 8.774482 4.073720 5.332219 19 C 8.184030 11.569174 12.247807 7.977888 9.158271 20 C 3.980067 7.628971 9.473484 4.750998 6.042136 21 C 4.696024 8.720216 10.830568 6.075075 7.040352 22 C 6.069949 9.945467 11.627294 6.961487 7.949163 23 C 6.759906 10.211332 11.208178 6.764274 7.990906 24 C 6.292592 9.302463 9.903027 5.605948 7.126371 25 C 4.977761 7.982928 8.964908 4.467695 6.102920 26 C 5.259496 2.373014 3.623582 2.356324 3.013413 27 C 6.418112 3.622230 2.346423 2.646540 3.655729 28 C 7.587479 4.076257 1.342347 4.031676 4.673270 29 C 7.833085 3.615181 2.350270 4.944157 5.147454 30 C 6.919186 2.342432 3.607214 4.794723 4.710793 31 C 5.598939 1.353145 4.065700 3.683530 3.680832 32 H 7.988154 6.923587 6.819316 4.781734 3.122521 33 H 6.778656 3.420470 5.031741 4.284734 2.135278 34 H 4.104730 4.776692 5.736383 0.976743 3.226659 35 H 2.842042 2.284636 6.223756 3.354870 4.113399 36 H 2.448293 7.240438 10.601748 6.041253 6.839112 37 H 4.419989 8.731496 11.360844 6.578586 7.294764 38 H 6.767159 10.808592 12.676627 7.983877 8.800361 39 H 7.118228 9.742152 9.741288 5.792636 7.451171 40 H 4.921298 7.361791 7.953659 3.615760 5.600743 41 H 6.556094 4.511077 2.589298 2.247397 3.768670 42 H 8.866828 4.503122 2.594368 5.988346 6.116450 43 H 7.359817 2.554423 4.507282 5.764140 5.441629 44 H 4.149896 2.310158 6.143989 3.358791 2.072647 45 H 3.491400 3.838471 6.765822 2.722264 2.042161 46 H 4.205782 4.649471 5.472875 2.618296 5.172281 47 H 3.463370 4.388215 6.570839 3.938014 5.954073 48 H 4.608653 3.470421 4.877694 3.354516 5.254031 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432706 6.421982 0.000000 9 N 9.167886 11.250892 7.627893 0.000000 10 C 1.320751 1.357191 5.724959 9.937437 0.000000 11 C 2.201712 1.320922 5.658059 11.327540 2.085035 12 C 2.430045 3.599430 3.369505 10.037839 3.468639 13 C 3.295634 4.406515 2.967146 10.005783 4.286203 14 C 4.604418 5.890078 2.476140 10.045526 5.721691 15 C 5.732890 6.922342 3.169620 10.357283 6.774187 16 C 4.703132 6.422222 1.304069 8.888479 5.974161 17 C 6.016665 8.029656 2.305341 7.756307 7.332727 18 C 5.229316 7.356198 1.377481 6.858899 6.534017 19 C 8.234071 10.375682 6.482781 1.162331 9.088840 20 C 5.617021 7.854542 2.461083 5.390125 6.837874 21 C 6.532509 8.786145 3.730602 4.829831 7.710089 22 C 7.256524 9.507064 4.874955 3.508159 8.325498 23 C 7.178987 9.386473 5.085958 2.591288 8.153333 24 C 6.353578 8.517281 4.248165 3.509501 7.328874 25 C 5.520144 7.712383 2.867503 4.831652 6.629975 26 C 4.026902 4.366232 4.423737 11.341230 4.654995 27 C 4.401378 4.470752 5.181131 11.509712 4.777748 28 C 5.487575 5.048505 6.530433 12.823739 5.627086 29 C 6.179164 5.509488 7.204390 13.913099 6.302371 30 C 5.919168 5.420664 6.684939 13.783886 6.209299 31 C 4.911718 4.869180 5.359638 12.563992 5.435422 32 H 2.099964 2.150013 6.343737 9.637439 1.081812 33 H 3.230455 2.148390 6.153127 12.272729 3.145201 34 H 3.239207 5.016509 1.915226 8.159881 4.374940 35 H 5.082500 6.127470 3.320759 10.942018 6.139299 36 H 6.885773 8.919598 3.349169 7.712394 8.186270 37 H 6.903063 9.112972 4.071770 5.633644 8.106148 38 H 8.089241 10.321509 5.833800 3.489793 9.127135 39 H 6.612075 8.660232 4.888193 3.492684 7.465521 40 H 5.106285 7.190701 2.519936 5.646309 6.192214 41 H 4.190419 4.534427 4.924463 10.702247 4.578468 42 H 7.127003 6.235605 8.277836 14.915011 7.128094 43 H 6.715610 6.093728 7.445779 14.696240 6.979266 44 H 3.257740 3.958140 4.082528 10.968942 4.115929 45 H 2.515377 4.185040 2.759196 9.212357 3.745353 46 H 5.631215 6.950422 2.986334 9.629687 6.655985 47 H 6.631675 7.912924 3.468297 10.537649 7.735495 48 H 6.078910 6.931772 4.176433 11.319067 6.977639 11 12 13 14 15 11 C 0.000000 12 C 2.521871 0.000000 13 C 3.376536 1.552397 0.000000 14 C 4.787701 2.542295 1.564006 0.000000 15 C 5.880981 3.914509 2.559521 1.532902 0.000000 16 C 5.443590 2.965457 2.519293 1.503169 2.479273 17 C 7.205467 4.782402 4.812480 3.912269 4.669820 18 C 6.664828 4.379525 4.265428 3.667799 4.343455 19 C 10.365985 8.961032 8.922408 8.914775 9.256528 20 C 7.379213 5.359549 5.278037 4.930212 5.474256 21 C 8.372964 6.405207 6.524665 6.142688 6.763630 22 C 9.251416 7.484146 7.590649 7.340288 7.878858 23 C 9.248101 7.672091 7.623011 7.538120 7.927633 24 C 8.357961 6.825590 6.590672 6.593846 6.867446 25 C 7.380977 5.626816 5.335137 5.232166 5.557870 26 C 3.298509 2.514215 1.523577 2.534634 2.995325 27 C 3.715533 3.581480 2.532380 3.619858 3.661985 28 C 4.379186 4.721707 3.806811 4.767105 4.655392 29 C 4.687710 5.080768 4.350507 5.121815 5.094899 30 C 4.358260 4.392345 3.848281 4.420286 4.636206 31 C 3.667637 3.108356 2.562043 3.123455 3.614981 32 H 3.129842 4.455190 5.212034 6.625423 7.624778 33 H 1.081178 2.857386 3.579647 4.861532 5.901351 34 H 4.378955 2.657121 1.921960 2.475972 3.068860 35 H 4.904645 2.737497 2.167646 1.093602 2.154212 36 H 8.124721 5.740398 5.871778 4.948578 5.669381 37 H 8.619741 6.560856 6.817943 6.309398 7.041050 38 H 10.091723 8.347285 8.553605 8.271853 8.857515 39 H 8.603979 7.281093 6.931206 7.069757 7.210109 40 H 6.826478 5.136059 4.615948 4.606999 4.786436 41 H 4.003444 3.821818 2.723783 3.860113 3.813778 42 H 5.520008 6.128683 5.434352 6.172796 6.059306 43 H 5.007391 5.073218 4.697539 5.095315 5.349518 44 H 2.723471 1.091316 2.188170 2.813055 4.223483 45 H 3.300828 1.091452 2.176489 2.731043 4.174186 46 H 6.060764 4.218441 2.781335 2.167862 1.092443 47 H 6.834322 4.708121 3.511275 2.170683 1.092973 48 H 5.862038 4.237242 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735482 6.607681 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719646 3.026244 2.501491 3.716134 1.402242 22 C 5.975445 4.403587 3.772379 2.451178 2.423296 23 C 6.322856 5.203691 4.267626 1.428957 2.798839 24 C 5.540657 4.941975 3.762320 2.451604 2.423591 25 C 4.157489 3.762157 2.485095 3.717191 1.401621 26 C 3.860761 6.240900 5.750922 10.286365 6.758527 27 C 4.869057 7.231766 6.548129 10.520071 7.364669 28 C 6.123421 8.524277 7.900750 11.855020 8.744371 29 C 6.573607 8.983662 8.547366 12.904733 9.541987 30 C 5.868580 8.213064 7.959341 12.724443 9.089803 31 C 4.527047 6.851259 6.606910 11.483766 7.761481 32 H 6.758528 7.930710 7.043812 8.882574 7.136749 33 H 5.722539 7.619975 7.213244 11.281424 8.075560 34 H 2.430955 4.179087 3.163857 7.097584 3.775255 35 H 2.118737 4.261009 4.330079 9.797716 5.699552 36 H 3.489918 1.080586 2.214891 6.603708 2.938924 37 H 4.826189 2.738204 2.728272 4.581821 2.162382 38 H 6.863470 5.067057 4.646696 2.673227 3.406842 39 H 6.182875 5.881436 4.632027 2.674419 3.407154 40 H 3.778452 4.032859 2.685237 4.591847 2.151397 41 H 4.886261 7.128789 6.269240 9.755600 6.899046 42 H 7.638087 10.050613 9.624049 13.922550 10.612540 43 H 6.513910 8.773877 8.661449 13.618664 9.866637 44 H 3.379845 5.136008 5.003903 9.876007 6.124084 45 H 2.551912 3.918843 3.530734 8.121783 4.475405 46 H 2.763979 4.793452 4.183915 8.566041 5.079270 47 H 2.689683 4.480800 4.392782 9.428155 5.578143 48 H 3.434282 5.703981 5.399762 10.234441 6.521949 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426822 1.400862 0.000000 25 C 2.414528 2.788912 2.410298 1.385655 0.000000 26 C 8.032253 9.073201 9.026369 7.917267 6.706579 27 C 8.697559 9.605105 9.358695 8.136140 7.051326 28 C 10.080353 10.988216 10.717690 9.473452 8.413018 29 C 10.841529 11.849046 11.704909 10.515436 9.373684 30 C 10.323884 11.431274 11.449935 10.355107 9.124459 31 C 8.970086 10.101229 10.181091 9.138483 7.876132 32 H 7.917241 8.365092 8.089098 7.319490 6.812146 33 H 9.096739 10.059812 10.113530 9.206206 8.149339 34 H 5.106747 6.000215 5.844639 4.726413 3.533583 35 H 6.800755 8.070078 8.397957 7.541052 6.166345 36 H 2.928516 4.248983 5.272022 5.286250 4.290063 37 H 1.085087 2.132821 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158354 3.409018 3.873519 39 H 3.873716 3.409324 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394009 2.142933 1.084233 41 H 8.249607 9.042505 8.664810 7.390218 6.406712 42 H 11.918941 12.915467 12.742527 11.532536 10.412694 43 H 11.054218 12.213816 12.315568 11.266709 10.003446 44 H 7.090872 8.248163 8.557975 7.779321 6.543228 45 H 5.418974 6.518623 6.814165 6.092886 4.902397 46 H 6.434517 7.421076 7.300057 6.144443 4.914853 47 H 6.773546 7.929197 8.084594 7.121583 5.810545 48 H 7.826555 8.928639 8.928151 7.816276 6.534873 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395956 2.380279 2.723385 2.395500 1.384939 32 H 5.626320 5.611816 6.434442 7.199659 7.211726 33 H 3.139086 3.651115 4.059735 4.058435 3.593002 34 H 3.193686 3.609096 4.993778 5.875526 5.632160 35 H 2.761126 4.038796 4.995883 5.052050 4.099010 36 H 7.294960 8.307921 9.595262 10.023949 9.208584 37 H 8.336539 9.142954 10.512593 11.160009 10.517946 38 H 10.052535 10.629931 12.015190 12.846583 12.382715 39 H 8.139595 8.173565 9.456780 10.591364 10.572978 40 H 5.885283 6.113559 7.452924 8.462779 8.305578 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411440 3.870182 3.380227 2.164331 1.084429 44 H 2.738362 3.986808 4.924685 4.980568 4.046573 45 H 3.459715 4.486824 5.711446 6.134234 5.429871 46 H 3.321292 3.651946 4.734080 5.439958 5.222887 47 H 4.004646 4.723696 5.636630 5.958197 5.404403 48 H 2.663039 3.187348 3.924800 4.234173 3.847351 31 32 33 34 35 31 C 0.000000 32 H 6.474747 0.000000 33 H 3.096636 4.161173 0.000000 34 H 4.431781 5.006260 4.955047 0.000000 35 H 2.827930 7.117712 4.774112 3.479570 0.000000 36 H 7.848880 8.734543 8.544532 5.221371 5.204330 37 H 9.140947 8.379659 9.278471 5.636667 6.814508 38 H 11.036718 9.124272 10.903856 7.024777 8.939325 39 H 9.433587 7.367231 9.477072 5.013438 8.079078 40 H 7.116483 6.442448 7.555937 2.745151 5.623863 41 H 3.368759 5.269176 4.209893 3.169421 4.519594 42 H 3.389588 7.981382 4.825450 6.929591 6.059130 43 H 2.135596 8.002040 4.102808 6.553201 4.570974 44 H 2.802975 5.152988 2.684244 3.639717 2.561261 45 H 4.102920 4.594121 3.789914 2.552692 3.023435 46 H 4.246934 7.399139 6.235500 2.645295 3.062039 47 H 4.425973 8.583119 6.822664 3.878725 2.513590 48 H 3.064512 7.871969 5.722028 3.742023 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306232 0.000000 38 H 4.708673 2.457352 0.000000 39 H 6.300851 4.958543 4.304358 0.000000 40 H 4.762385 4.299319 4.957738 2.473261 0.000000 41 H 8.205808 8.805915 10.089079 7.325660 5.423838 42 H 11.086977 12.243189 13.918273 11.567062 9.481678 43 H 9.720081 11.164961 13.133961 11.536914 9.226424 44 H 6.026943 7.105326 9.057738 8.292715 6.097782 45 H 4.824251 5.524339 7.339434 6.662757 4.587142 46 H 5.804905 6.869976 8.446134 6.371982 4.036504 47 H 5.371494 6.958560 8.857937 7.541266 5.154897 48 H 6.700661 8.106387 9.918051 8.081854 5.697034 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953017 2.522812 0.000000 44 H 4.472758 5.980394 4.525141 0.000000 45 H 4.562842 7.193157 6.080592 1.772827 0.000000 46 H 3.490851 6.395498 6.058334 4.762407 4.401567 47 H 4.892011 6.872572 5.984578 4.908075 4.821359 48 H 3.550088 5.131425 4.545188 4.413758 4.734834 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305668 0.0724291 0.0656209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9869514333 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= -0.000022 -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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 612. Iteration 1 A*A^-1 deviation from orthogonality is 3.13D-15 for 1101 308. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 612. Iteration 1 A^-1*A deviation from orthogonality is 2.97D-15 for 3291 3008. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 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 -0.000000019 0.000000006 -0.000000025 2 9 0.000000197 0.000000698 0.000000400 3 9 0.000000104 0.000000860 0.000000178 4 8 0.000000029 0.000000128 -0.000000116 5 7 0.000000040 -0.000000005 0.000000532 6 7 0.000000303 -0.000000285 0.000000495 7 7 0.000000329 -0.000000055 0.000000830 8 7 -0.000000048 -0.000000131 -0.000000312 9 7 -0.000000400 -0.000001517 -0.000000762 10 6 0.000000272 -0.000000217 0.000000543 11 6 0.000000431 0.000000130 0.000000709 12 6 0.000000268 0.000000056 0.000000301 13 6 0.000000118 0.000000363 0.000000149 14 6 0.000000012 0.000000267 -0.000000054 15 6 -0.000000122 0.000000530 -0.000000249 16 6 -0.000000143 0.000000117 -0.000000197 17 6 -0.000000163 -0.000000206 -0.000000334 18 6 -0.000000268 -0.000000367 -0.000000074 19 6 -0.000000516 -0.000001221 -0.000000830 20 6 -0.000000210 -0.000000566 -0.000000379 21 6 -0.000000229 -0.000000808 -0.000000409 22 6 -0.000000121 -0.000001104 -0.000000559 23 6 -0.000000293 -0.000001087 -0.000000481 24 6 -0.000000340 -0.000000842 -0.000000485 25 6 -0.000000185 -0.000000627 -0.000000473 26 6 0.000000148 0.000000513 0.000000197 27 6 0.000000132 0.000000555 0.000000123 28 6 0.000000095 0.000000833 0.000000215 29 6 0.000000245 0.000000997 0.000000381 30 6 0.000000254 0.000000951 0.000000434 31 6 0.000000134 0.000000779 0.000000286 32 1 0.000000258 -0.000000439 0.000000638 33 1 0.000000345 0.000000344 0.000000765 34 1 -0.000000069 -0.000000066 0.000000007 35 1 0.000000055 0.000000486 0.000000062 36 1 -0.000000105 -0.000000394 -0.000000317 37 1 -0.000000177 -0.000000788 -0.000000343 38 1 -0.000000286 -0.000001210 -0.000000539 39 1 -0.000000354 -0.000000843 -0.000000639 40 1 -0.000000246 -0.000000422 -0.000000497 41 1 0.000000030 0.000000432 0.000000059 42 1 0.000000251 0.000001185 0.000000443 43 1 0.000000288 0.000001111 0.000000540 44 1 0.000000219 0.000000228 0.000000453 45 1 0.000000105 -0.000000060 0.000000339 46 1 -0.000000144 0.000000418 -0.000000383 47 1 -0.000000159 0.000000557 -0.000000400 48 1 -0.000000067 0.000000719 -0.000000225 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001517 RMS 0.000000480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000190 RMS 0.000000041 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= 5.64D-11 DEPred=-8.92D-12 R=-6.32D+00 Trust test=-6.32D+00 RLast= 6.40D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= -1 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00208 0.00314 0.00342 0.00420 0.00693 Eigenvalues --- 0.00849 0.00956 0.01331 0.01483 0.01655 Eigenvalues --- 0.01805 0.01915 0.02037 0.02072 0.02078 Eigenvalues --- 0.02139 0.02150 0.02169 0.02184 0.02194 Eigenvalues --- 0.02203 0.02211 0.02219 0.02236 0.02242 Eigenvalues --- 0.02261 0.02269 0.02286 0.02295 0.02405 Eigenvalues --- 0.02449 0.02500 0.03199 0.04546 0.04780 Eigenvalues --- 0.04888 0.05064 0.05448 0.05546 0.05598 Eigenvalues --- 0.05845 0.05929 0.06537 0.06701 0.07449 Eigenvalues --- 0.07472 0.08510 0.08659 0.09840 0.12720 Eigenvalues --- 0.14921 0.15364 0.15819 0.15903 0.15961 Eigenvalues --- 0.15993 0.16001 0.16002 0.16010 0.16019 Eigenvalues --- 0.16028 0.16098 0.16137 0.16943 0.18126 Eigenvalues --- 0.19091 0.19489 0.20764 0.21668 0.22109 Eigenvalues --- 0.22191 0.22859 0.23070 0.23505 0.23795 Eigenvalues --- 0.24234 0.24562 0.24804 0.24900 0.25010 Eigenvalues --- 0.25114 0.25378 0.25755 0.26233 0.26706 Eigenvalues --- 0.27493 0.28591 0.29548 0.29970 0.30756 Eigenvalues --- 0.32719 0.33564 0.34462 0.34500 0.34552 Eigenvalues --- 0.34685 0.34731 0.34786 0.35066 0.35349 Eigenvalues --- 0.35419 0.35446 0.35482 0.35496 0.35556 Eigenvalues --- 0.35679 0.35915 0.35996 0.36440 0.37006 Eigenvalues --- 0.39749 0.40964 0.41539 0.42242 0.42531 Eigenvalues --- 0.42975 0.44035 0.45490 0.45689 0.46795 Eigenvalues --- 0.46915 0.46964 0.47452 0.47718 0.47839 Eigenvalues --- 0.48076 0.48761 0.49269 0.51544 0.51823 Eigenvalues --- 0.52971 0.54203 0.54352 0.56791 0.59576 Eigenvalues --- 0.62415 0.68012 1.26607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-3.45008571D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08477190D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002305 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 0.00000 0.00000 0.00000 0.00000 3.27903 R2 3.23777 -0.00000 0.00000 -0.00000 -0.00000 3.23777 R3 2.55707 0.00000 0.00000 0.00000 0.00000 2.55707 R4 2.53667 -0.00000 0.00000 0.00000 0.00000 2.53667 R5 2.64916 0.00000 0.00000 -0.00000 -0.00000 2.64916 R6 1.84578 0.00000 0.00000 0.00000 0.00000 1.84578 R7 2.54818 0.00000 0.00000 0.00000 0.00000 2.54818 R8 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R9 2.72919 -0.00000 0.00000 -0.00000 -0.00000 2.72919 R10 2.49586 0.00000 0.00000 -0.00000 -0.00000 2.49586 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49618 -0.00000 0.00000 -0.00000 -0.00000 2.49618 R13 2.46433 0.00000 0.00000 -0.00000 -0.00000 2.46433 R14 2.60306 0.00000 0.00000 0.00000 0.00000 2.60306 R15 2.19649 0.00000 0.00000 -0.00000 -0.00000 2.19649 R16 2.04433 -0.00000 0.00000 -0.00000 -0.00000 2.04433 R17 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R18 2.93361 -0.00000 0.00000 -0.00000 -0.00000 2.93360 R19 2.06229 0.00000 0.00000 0.00000 0.00000 2.06229 R20 2.06255 0.00000 0.00000 0.00000 0.00000 2.06255 R21 2.95554 0.00000 0.00000 0.00000 0.00000 2.95554 R22 2.87914 0.00000 0.00000 0.00000 0.00000 2.87914 R23 2.89676 -0.00000 0.00000 -0.00000 -0.00000 2.89676 R24 2.84058 0.00000 0.00000 -0.00000 -0.00000 2.84058 R25 2.06661 0.00000 0.00000 -0.00000 -0.00000 2.06661 R26 2.06442 0.00000 0.00000 -0.00000 -0.00000 2.06442 R27 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59095 -0.00000 0.00000 -0.00000 -0.00000 2.59094 R30 2.04201 -0.00000 0.00000 0.00000 0.00000 2.04201 R31 2.77577 -0.00000 0.00000 -0.00000 -0.00000 2.77577 R32 2.70034 -0.00000 0.00000 -0.00000 -0.00000 2.70034 R33 2.64985 -0.00000 0.00000 -0.00000 -0.00000 2.64985 R34 2.64868 0.00000 0.00000 0.00000 0.00000 2.64868 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05052 -0.00000 0.00000 0.00000 0.00000 2.05052 R37 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64725 -0.00000 0.00000 0.00000 0.00000 2.64725 R40 2.61851 -0.00000 0.00000 -0.00000 -0.00000 2.61851 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 2.63625 0.00000 0.00000 -0.00000 -0.00000 2.63625 R44 2.63798 0.00000 0.00000 0.00000 0.00000 2.63798 R45 2.61936 -0.00000 0.00000 0.00000 0.00000 2.61936 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61876 -0.00000 0.00000 -0.00000 -0.00000 2.61876 R48 2.62818 -0.00000 0.00000 0.00000 0.00000 2.62818 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61715 -0.00000 0.00000 -0.00000 -0.00000 2.61715 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56465 0.00000 0.00000 0.00000 0.00000 1.56465 A2 1.85758 -0.00000 0.00000 0.00000 0.00000 1.85758 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.11036 0.00000 0.00000 0.00000 0.00000 2.11036 A5 2.25826 -0.00000 0.00000 -0.00000 -0.00000 2.25826 A6 1.78747 -0.00000 0.00000 -0.00000 -0.00000 1.78747 A7 1.78454 0.00000 0.00000 -0.00000 -0.00000 1.78454 A8 1.96018 0.00000 0.00000 -0.00000 -0.00000 1.96018 A9 2.01053 0.00000 0.00000 0.00000 0.00000 2.01053 A10 2.12142 -0.00000 0.00000 -0.00000 -0.00000 2.12142 A11 2.15121 -0.00000 0.00000 -0.00000 -0.00000 2.15121 A12 1.92827 0.00000 0.00000 0.00000 0.00000 1.92827 A13 2.14580 -0.00000 0.00000 -0.00000 -0.00000 2.14580 A14 2.20906 -0.00000 0.00000 -0.00000 -0.00000 2.20906 A15 1.96613 0.00000 0.00000 0.00000 0.00000 1.96613 A16 1.90001 -0.00000 0.00000 -0.00000 -0.00000 1.90001 A17 1.85811 -0.00000 0.00000 0.00000 0.00000 1.85811 A18 1.92877 -0.00000 0.00000 -0.00000 -0.00000 1.92877 A19 1.91261 -0.00000 0.00000 0.00000 0.00000 1.91261 A20 1.89580 0.00000 0.00000 -0.00000 -0.00000 1.89580 A21 1.91772 0.00000 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0.00000 0.00000 0.00000 0.00000 0.01441 D103 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D104 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D105 -0.01260 -0.00000 0.00000 -0.00000 -0.00000 -0.01260 D106 3.12606 -0.00000 0.00000 -0.00000 -0.00000 3.12606 D107 -3.13848 -0.00000 0.00000 0.00000 0.00000 -3.13848 D108 0.00019 -0.00000 0.00000 0.00000 0.00000 0.00019 D109 3.14106 -0.00000 0.00000 -0.00000 -0.00000 3.14106 D110 -0.00037 -0.00000 0.00000 -0.00000 -0.00000 -0.00037 D111 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D112 -3.14090 0.00000 0.00000 0.00000 0.00000 -3.14090 D113 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14117 D114 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D115 0.00026 -0.00000 0.00000 -0.00000 -0.00000 0.00026 D116 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D117 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D120 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D121 3.13842 -0.00000 0.00000 -0.00000 -0.00000 3.13842 D122 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D123 -0.00389 0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14058 0.00000 0.00000 0.00000 0.00000 3.14058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000134 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.239968D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963928 7.975235 6.692536 2 9 0 -2.001263 10.812189 2.800645 3 9 0 2.380801 9.369826 -0.041603 4 8 0 1.081696 8.427952 4.472777 5 7 0 1.113054 11.199951 5.092893 6 7 0 2.115475 10.927998 5.952822 7 7 0 2.702474 12.609307 4.559584 8 7 0 -0.488442 7.381180 6.490044 9 7 0 3.763518 4.213863 11.973990 10 6 0 3.041946 11.797877 5.593174 11 6 0 1.480410 12.199226 4.271094 12 6 0 -0.110832 10.433493 5.113691 13 6 0 -0.055746 9.193706 4.181044 14 6 0 -1.351869 8.340587 4.376918 15 6 0 -1.362343 7.116070 3.454835 16 6 0 -1.474214 7.892834 5.806626 17 6 0 -2.183559 7.277741 8.049043 18 6 0 -0.863940 7.032996 7.768802 19 6 0 2.979738 4.694530 11.262891 20 6 0 0.123598 6.439554 8.679946 21 6 0 -0.114755 6.363689 10.059698 22 6 0 0.815710 5.790200 10.909673 23 6 0 2.015251 5.284742 10.389201 24 6 0 2.268858 5.362393 9.013676 25 6 0 1.328746 5.935225 8.172194 26 6 0 0.065417 9.648017 2.731834 27 6 0 1.181932 9.294134 1.974007 28 6 0 1.294474 9.726231 0.661792 29 6 0 0.328225 10.510809 0.052519 30 6 0 -0.790359 10.871023 0.796340 31 6 0 -0.900855 10.438655 2.107410 32 1 0 3.995472 11.851804 6.101304 33 1 0 0.834166 12.593247 3.499043 34 1 0 0.907118 7.988416 5.327387 35 1 0 -2.211776 8.973374 4.140048 36 1 0 -2.733600 7.070148 8.955699 37 1 0 -1.028443 6.771525 10.479527 38 1 0 0.624312 5.738343 11.976029 39 1 0 3.197524 4.971551 8.611789 40 1 0 1.519874 5.989426 7.106317 41 1 0 1.956959 8.682337 2.418515 42 1 0 0.450744 10.829938 -0.976319 43 1 0 -1.578961 11.482783 0.372262 44 1 0 -0.940228 11.085488 4.834447 45 1 0 -0.254948 10.108832 6.145725 46 1 0 -0.479313 6.499201 3.636939 47 1 0 -2.254892 6.511460 3.634818 48 1 0 -1.362582 7.423908 2.406340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911400 0.000000 3 F 8.709744 5.418604 0.000000 4 O 4.636740 4.240901 4.791078 0.000000 5 N 5.438698 3.886352 5.596392 2.840688 0.000000 6 N 5.921683 5.186248 6.199309 3.083741 1.348438 7 N 7.624449 5.333727 5.636367 4.485329 2.190196 8 N 2.553808 5.260429 7.406057 2.762323 4.370335 9 N 9.343458 12.685459 13.148016 9.012153 10.157750 10 C 7.203590 5.848397 6.171163 4.056385 2.080486 11 C 6.592239 4.025933 5.235988 3.797651 1.344936 12 C 4.083619 3.011199 5.823803 2.419728 1.444225 13 C 4.031103 2.882711 4.878374 1.401878 2.494510 14 C 2.845049 3.002527 5.874988 2.437019 3.842451 15 C 3.712943 3.807555 5.596037 2.954754 5.048655 16 C 1.735187 4.223309 7.158522 2.932265 4.259154 17 C 1.713355 6.330185 9.522014 4.977404 5.915252 18 C 2.540889 6.344950 8.774482 4.073718 5.332214 19 C 8.184029 11.569171 12.247804 7.977885 9.158268 20 C 3.980067 7.628968 9.473483 4.750995 6.042132 21 C 4.696024 8.720201 10.830556 6.075061 7.040319 22 C 6.069950 9.945454 11.627282 6.961474 7.949135 23 C 6.759905 10.211329 11.208176 6.764271 7.990903 24 C 6.292590 9.302471 9.903036 5.605958 7.126395 25 C 4.977759 7.982937 8.964919 4.467708 6.102947 26 C 5.259495 2.373014 3.623582 2.356324 3.013411 27 C 6.418113 3.622230 2.346423 2.646539 3.655727 28 C 7.587480 4.076257 1.342347 4.031676 4.673267 29 C 7.833086 3.615181 2.350270 4.944157 5.147451 30 C 6.919185 2.342432 3.607214 4.794723 4.710790 31 C 5.598937 1.353145 4.065700 3.683530 3.680830 32 H 7.988153 6.923581 6.819288 4.781731 3.122521 33 H 6.778639 3.420466 5.031769 4.284753 2.135278 34 H 4.104729 4.776693 5.736383 0.976743 3.226663 35 H 2.842043 2.284635 6.223756 3.354869 4.113399 36 H 2.448294 7.240434 10.601749 6.041251 6.839100 37 H 4.419991 8.731470 11.360823 6.578562 7.294710 38 H 6.767160 10.808572 12.676609 7.983858 8.800318 39 H 7.118226 9.742168 9.741307 5.792655 7.451215 40 H 4.921294 7.361811 7.953683 3.615791 5.600800 41 H 6.556095 4.511077 2.589298 2.247397 3.768668 42 H 8.866829 4.503122 2.594367 5.988346 6.116446 43 H 7.359816 2.554423 4.507282 5.764140 5.441626 44 H 4.149883 2.310160 6.143988 3.358791 2.072646 45 H 3.491391 3.838474 6.765821 2.722265 2.042162 46 H 4.205790 4.649471 5.472879 2.618292 5.172281 47 H 3.463381 4.388217 6.570843 3.938012 5.954074 48 H 4.608660 3.470423 4.877698 3.354513 5.254031 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432709 6.421988 0.000000 9 N 9.167885 11.250898 7.627892 0.000000 10 C 1.320751 1.357191 5.724965 9.937441 0.000000 11 C 2.201712 1.320921 5.658063 11.327542 2.085035 12 C 2.430046 3.599429 3.369503 10.037833 3.468639 13 C 3.295629 4.406517 2.967146 10.005779 4.286200 14 C 4.604417 5.890080 2.476140 10.045523 5.721691 15 C 5.732884 6.922345 3.169618 10.357280 6.774184 16 C 4.703134 6.422223 1.304069 8.888478 5.974163 17 C 6.016662 8.029647 2.305341 7.756306 7.332723 18 C 5.229316 7.356197 1.377481 6.858898 6.534018 19 C 8.234070 10.375687 6.482780 1.162331 9.088844 20 C 5.617020 7.854543 2.461083 5.390125 6.837876 21 C 6.532479 8.786113 3.730598 4.829831 7.710058 22 C 7.256496 9.507036 4.874952 3.508159 8.325471 23 C 7.178987 9.386477 5.085957 2.591288 8.153337 24 C 6.353607 8.517319 4.248167 3.509500 7.328912 25 C 5.520177 7.712422 2.867506 4.831651 6.630015 26 C 4.026892 4.366232 4.423737 11.341227 4.654985 27 C 4.401361 4.470752 5.181132 11.509708 4.777734 28 C 5.487557 5.048502 6.530434 12.823736 5.627068 29 C 6.179149 5.509481 7.204390 13.913095 6.302355 30 C 5.919157 5.420656 6.684939 13.783882 6.209286 31 C 4.911710 4.869175 5.359637 12.563988 5.435413 32 H 2.099964 2.150013 6.343743 9.637446 1.081812 33 H 3.230455 2.148390 6.153131 12.272730 3.145201 34 H 3.239204 5.016518 1.915227 8.159877 4.374943 35 H 5.082500 6.127468 3.320759 10.942016 6.139298 36 H 6.885769 8.919586 3.349169 7.712392 8.186265 37 H 6.903011 9.112912 4.071764 5.633645 8.106092 38 H 8.089198 10.321461 5.833796 3.489793 9.127089 39 H 6.612125 8.660297 4.888196 3.492683 7.465585 40 H 5.106348 7.190773 2.519942 5.646308 6.192286 41 H 4.190400 4.534430 4.924464 10.702243 4.578454 42 H 7.126987 6.235597 8.277836 14.915007 7.128076 43 H 6.715601 6.093718 7.445779 14.696236 6.979254 44 H 3.257743 3.958137 4.082524 10.968935 4.115929 45 H 2.515383 4.185040 2.759195 9.212350 3.745357 46 H 5.631206 6.950427 2.986332 9.629683 6.655981 47 H 6.631671 7.912927 3.468295 10.537646 7.735493 48 H 6.078903 6.931774 4.176431 11.319064 6.977634 11 12 13 14 15 11 C 0.000000 12 C 2.521871 0.000000 13 C 3.376542 1.552397 0.000000 14 C 4.787703 2.542295 1.564006 0.000000 15 C 5.880986 3.914509 2.559521 1.532902 0.000000 16 C 5.443590 2.965454 2.519293 1.503169 2.479274 17 C 7.205455 4.782391 4.812476 3.912269 4.669826 18 C 6.664823 4.379517 4.265425 3.667799 4.343457 19 C 10.365986 8.961026 8.922404 8.914773 9.256525 20 C 7.379210 5.359542 5.278034 4.930211 5.474256 21 C 8.372931 6.405178 6.524649 6.142684 6.763635 22 C 9.251388 7.484121 7.590635 7.340284 7.878862 23 C 9.248101 7.672084 7.623007 7.538119 7.927631 24 C 8.357991 6.825604 6.590681 6.593848 6.867439 25 C 7.381009 5.626833 5.335147 5.232168 5.557862 26 C 3.298514 2.514215 1.523577 2.534635 2.995327 27 C 3.715543 3.581479 2.532379 3.619860 3.661988 28 C 4.379194 4.721706 3.806811 4.767106 4.655396 29 C 4.687713 5.080768 4.350507 5.121817 5.094902 30 C 4.358260 4.392346 3.848281 4.420287 4.636209 31 C 3.667637 3.108357 2.562043 3.123455 3.614982 32 H 3.129842 4.455190 5.212029 6.625422 7.624773 33 H 1.081178 2.857384 3.579658 4.861536 5.901363 34 H 4.378966 2.657121 1.921961 2.475972 3.068858 35 H 4.904643 2.737497 2.167647 1.093602 2.154213 36 H 8.124706 5.740386 5.871775 4.948579 5.669388 37 H 8.619682 6.560809 6.817917 6.309390 7.041058 38 H 10.091677 8.347249 8.553584 8.271847 8.857521 39 H 8.604034 7.281121 6.931223 7.069760 7.210099 40 H 6.826541 5.136098 4.615974 4.607004 4.786421 41 H 4.003456 3.821816 2.723782 3.860114 3.813780 42 H 5.520010 6.128683 5.434352 6.172798 6.059309 43 H 5.007388 5.073219 4.697539 5.095315 5.349520 44 H 2.723465 1.091316 2.188169 2.813053 4.223481 45 H 3.300826 1.091453 2.176489 2.731044 4.174187 46 H 6.060771 4.218439 2.781334 2.167862 1.092443 47 H 6.834326 4.708121 3.511275 2.170684 1.092973 48 H 5.862045 4.237242 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735481 6.607680 5.696572 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719643 3.026247 2.501490 3.716134 1.402242 22 C 5.975443 4.403590 3.772378 2.451177 2.423296 23 C 6.322856 5.203690 4.267625 1.428957 2.798838 24 C 5.540658 4.941972 3.762319 2.451603 2.423591 25 C 4.157491 3.762154 2.485095 3.717190 1.401621 26 C 3.860761 6.240898 5.750920 10.286361 6.758525 27 C 4.869058 7.231765 6.548128 10.520067 7.364667 28 C 6.123422 8.524276 7.900750 11.855017 8.744369 29 C 6.573608 8.983662 8.547366 12.904730 9.541986 30 C 5.868580 8.213061 7.959340 12.724440 9.089801 31 C 4.527046 6.851256 6.606908 11.483762 7.761478 32 H 6.758531 7.930710 7.043816 8.882581 7.136753 33 H 5.722538 7.619959 7.213238 11.281425 8.075556 34 H 2.430956 4.179085 3.163855 7.097580 3.775252 35 H 2.118737 4.261010 4.330079 9.797714 5.699552 36 H 3.489918 1.080586 2.214890 6.603705 2.938923 37 H 4.826184 2.738211 2.728270 4.581821 2.162382 38 H 6.863467 5.067061 4.646696 2.673227 3.406842 39 H 6.182877 5.881432 4.632026 2.674418 3.407154 40 H 3.778455 4.032853 2.685236 4.591847 2.151397 41 H 4.886263 7.128788 6.269240 9.755597 6.899044 42 H 7.638088 10.050613 9.624048 13.922546 10.612538 43 H 6.513909 8.773875 8.661447 13.618660 9.866635 44 H 3.379839 5.135994 5.003894 9.875999 6.124075 45 H 2.551910 3.918831 3.530725 8.121776 4.475397 46 H 2.763980 4.793458 4.183917 8.566038 5.079270 47 H 2.689684 4.480809 4.392786 9.428153 5.578145 48 H 3.434282 5.703986 5.399764 10.234438 6.521949 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426822 1.400862 0.000000 25 C 2.414528 2.788912 2.410298 1.385654 0.000000 26 C 8.032239 9.073188 9.026366 7.917276 6.706589 27 C 8.697546 9.605092 9.358693 8.136149 7.051337 28 C 10.080340 10.988204 10.717688 9.473461 8.413028 29 C 10.841516 11.849033 11.704906 10.515444 9.373694 30 C 10.323870 11.431261 11.449932 10.355115 9.124469 31 C 8.970072 10.101216 10.181088 9.138491 7.876142 32 H 7.917212 8.365066 8.089105 7.319532 6.812189 33 H 9.096705 10.059783 10.113530 9.206235 8.149369 34 H 5.106734 6.000202 5.844636 4.726421 3.533595 35 H 6.800750 8.070074 8.397956 7.541055 6.166348 36 H 2.928523 4.248986 5.272020 5.286244 4.290056 37 H 1.085087 2.132822 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158353 3.409018 3.873519 39 H 3.873716 3.409324 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394010 2.142933 1.084233 41 H 8.249594 9.042493 8.664807 7.390227 6.406723 42 H 11.918928 12.915455 12.742524 11.532545 10.412704 43 H 11.054204 12.213803 12.315565 11.266717 10.003454 44 H 7.090842 8.248137 8.557967 7.779332 6.543241 45 H 5.418942 6.518596 6.814157 6.092899 4.902414 46 H 6.434524 7.421080 7.300055 6.144434 4.914843 47 H 6.773558 7.929207 8.084593 7.121571 5.810532 48 H 7.826558 8.928641 8.928149 7.816270 6.534867 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395957 2.380279 2.723385 2.395500 1.384939 32 H 5.626308 5.611797 6.434419 7.199637 7.211709 33 H 3.139103 3.651141 4.059761 4.058455 3.593013 34 H 3.193686 3.609097 4.993778 5.875527 5.632161 35 H 2.761126 4.038797 4.995883 5.052050 4.099010 36 H 7.294957 8.307920 9.595262 10.023948 9.208582 37 H 8.336515 9.142931 10.512571 11.159986 10.517921 38 H 10.052515 10.629912 12.015171 12.846563 12.382695 39 H 8.139613 8.173584 9.456798 10.591381 10.572994 40 H 5.885307 6.113584 7.452947 8.462801 8.305599 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411440 3.870182 3.380227 2.164331 1.084430 44 H 2.738362 3.986807 4.924685 4.980568 4.046574 45 H 3.459716 4.486824 5.711445 6.134234 5.429872 46 H 3.321293 3.651948 4.734083 5.439961 5.222890 47 H 4.004648 4.723699 5.636634 5.958201 5.404406 48 H 2.663040 3.187351 3.924804 4.234177 3.847355 31 32 33 34 35 31 C 0.000000 32 H 6.474735 0.000000 33 H 3.096645 4.161173 0.000000 34 H 4.431782 5.006260 4.955062 0.000000 35 H 2.827929 7.117711 4.774110 3.479571 0.000000 36 H 7.848877 8.734541 8.544512 5.221369 5.204331 37 H 9.140923 8.379605 9.278411 5.636645 6.814500 38 H 11.036699 9.124227 10.903809 7.024760 8.939319 39 H 9.433604 7.367301 9.477124 5.013455 8.079082 40 H 7.116505 6.442524 7.555996 2.745182 5.623870 41 H 3.368759 5.269155 4.209920 3.169421 4.519594 42 H 3.389588 7.981357 4.825468 6.929591 6.059130 43 H 2.135596 8.002025 4.102812 6.553202 4.570974 44 H 2.802976 5.152989 2.684234 3.639716 2.561259 45 H 4.102921 4.594126 3.789909 2.552692 3.023438 46 H 4.246935 7.399131 6.235514 2.645291 3.062039 47 H 4.425975 8.583116 6.822672 3.878723 2.513591 48 H 3.064514 7.871960 5.722042 3.742021 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306249 0.000000 38 H 4.708680 2.457353 0.000000 39 H 6.300842 4.958543 4.304358 0.000000 40 H 4.762375 4.299319 4.957738 2.473262 0.000000 41 H 8.205808 8.805893 10.089060 7.325679 5.423864 42 H 11.086977 12.243166 13.918254 11.567079 9.481699 43 H 9.720079 11.164937 13.133941 11.536930 9.226443 44 H 6.026928 7.105279 9.057701 8.292739 6.097815 45 H 4.824238 5.524288 7.339395 6.662784 4.587182 46 H 5.804912 6.869987 8.446142 6.371968 4.036484 47 H 5.371505 6.958581 8.857952 7.541246 5.154870 48 H 6.700667 8.106392 9.918055 8.081845 5.697023 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953017 2.522813 0.000000 44 H 4.472757 5.980394 4.525143 0.000000 45 H 4.562841 7.193157 6.080594 1.772827 0.000000 46 H 3.490854 6.395501 6.058336 4.762404 4.401565 47 H 4.892013 6.872577 5.984581 4.908074 4.821360 48 H 3.550091 5.131430 4.545191 4.413757 4.734835 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305668 0.0724291 0.0656209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9871542143 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 2.78D-15 for 983. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3120 788. Iteration 1 A^-1*A deviation from unit magnitude is 2.78D-15 for 2124. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2207 1156. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 A.U. after 4 cycles NFock= 4 Conv=0.28D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000000120 -0.000000269 2 9 0.000000246 0.000000689 0.000000422 3 9 0.000000121 0.000000837 0.000000170 4 8 -0.000000017 0.000000139 0.000000099 5 7 0.000000514 0.000000022 0.000000455 6 7 0.000000047 -0.000000198 0.000000408 7 7 0.000000390 0.000000003 0.000000710 8 7 -0.000000150 -0.000000130 -0.000000089 9 7 -0.000000407 -0.000001519 -0.000000759 10 6 0.000000302 -0.000000308 0.000000749 11 6 0.000000186 0.000000099 0.000000683 12 6 0.000000016 0.000000172 0.000000414 13 6 0.000000010 0.000000155 0.000000070 14 6 -0.000000026 0.000000430 -0.000000044 15 6 -0.000000077 0.000000506 -0.000000306 16 6 -0.000000033 0.000000086 -0.000000056 17 6 -0.000000083 -0.000000349 -0.000000128 18 6 0.000000002 -0.000000266 -0.000000552 19 6 -0.000000347 -0.000001319 -0.000000653 20 6 -0.000000192 -0.000000603 -0.000000411 21 6 -0.000000216 -0.000000827 -0.000000357 22 6 -0.000000398 -0.000001022 -0.000000465 23 6 -0.000000267 -0.000001076 -0.000000677 24 6 -0.000000256 -0.000000823 -0.000000590 25 6 -0.000000294 -0.000000559 -0.000000482 26 6 0.000000070 0.000000550 0.000000225 27 6 0.000000050 0.000000605 0.000000174 28 6 0.000000202 0.000000780 0.000000251 29 6 0.000000172 0.000001021 0.000000360 30 6 0.000000218 0.000000984 0.000000413 31 6 0.000000246 0.000000673 0.000000426 32 1 0.000000311 -0.000000427 0.000000656 33 1 0.000000395 0.000000290 0.000000762 34 1 -0.000000028 -0.000000000 -0.000000185 35 1 0.000000037 0.000000434 0.000000067 36 1 -0.000000206 -0.000000377 -0.000000277 37 1 -0.000000206 -0.000000842 -0.000000335 38 1 -0.000000302 -0.000001256 -0.000000505 39 1 -0.000000321 -0.000000815 -0.000000654 40 1 -0.000000219 -0.000000394 -0.000000434 41 1 0.000000046 0.000000419 0.000000019 42 1 0.000000242 0.000001191 0.000000417 43 1 0.000000301 0.000001110 0.000000530 44 1 0.000000226 0.000000225 0.000000495 45 1 0.000000175 -0.000000112 0.000000231 46 1 -0.000000180 0.000000397 -0.000000385 47 1 -0.000000159 0.000000571 -0.000000387 48 1 -0.000000076 0.000000713 -0.000000206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001519 RMS 0.000000481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000153 RMS 0.000000041 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= -8.09D-11 DEPred=-1.24D-11 R= 6.53D+00 Trust test= 6.53D+00 RLast= 7.52D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 0 Eigenvalues --- 0.00208 0.00314 0.00342 0.00420 0.00693 Eigenvalues --- 0.00849 0.00956 0.01331 0.01483 0.01655 Eigenvalues --- 0.01805 0.01915 0.02037 0.02072 0.02078 Eigenvalues --- 0.02139 0.02150 0.02169 0.02184 0.02194 Eigenvalues --- 0.02203 0.02211 0.02219 0.02236 0.02242 Eigenvalues --- 0.02261 0.02269 0.02286 0.02295 0.02405 Eigenvalues --- 0.02449 0.02500 0.03199 0.04546 0.04780 Eigenvalues --- 0.04888 0.05064 0.05448 0.05546 0.05598 Eigenvalues --- 0.05845 0.05929 0.06537 0.06701 0.07449 Eigenvalues --- 0.07472 0.08510 0.08659 0.09840 0.12720 Eigenvalues --- 0.14921 0.15364 0.15819 0.15903 0.15961 Eigenvalues --- 0.15993 0.16001 0.16002 0.16010 0.16019 Eigenvalues --- 0.16028 0.16098 0.16137 0.16943 0.18126 Eigenvalues --- 0.19091 0.19489 0.20764 0.21668 0.22109 Eigenvalues --- 0.22191 0.22859 0.23070 0.23505 0.23795 Eigenvalues --- 0.24234 0.24562 0.24804 0.24900 0.25010 Eigenvalues --- 0.25114 0.25378 0.25755 0.26233 0.26706 Eigenvalues --- 0.27493 0.28591 0.29548 0.29970 0.30756 Eigenvalues --- 0.32719 0.33564 0.34462 0.34500 0.34552 Eigenvalues --- 0.34685 0.34731 0.34786 0.35066 0.35349 Eigenvalues --- 0.35419 0.35446 0.35482 0.35496 0.35556 Eigenvalues --- 0.35679 0.35915 0.35996 0.36440 0.37006 Eigenvalues --- 0.39749 0.40964 0.41539 0.42242 0.42531 Eigenvalues --- 0.42975 0.44035 0.45490 0.45689 0.46795 Eigenvalues --- 0.46915 0.46964 0.47452 0.47718 0.47839 Eigenvalues --- 0.48076 0.48761 0.49269 0.51544 0.51823 Eigenvalues --- 0.52971 0.54203 0.54352 0.56791 0.59576 Eigenvalues --- 0.62415 0.68012 1.26607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-3.33389257D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08477195D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002229 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 -0.00000 0.00000 -0.00000 -0.00000 3.27903 R2 3.23777 0.00000 0.00000 0.00000 0.00000 3.23777 R3 2.55707 -0.00000 0.00000 -0.00000 -0.00000 2.55707 R4 2.53667 0.00000 0.00000 -0.00000 -0.00000 2.53667 R5 2.64916 -0.00000 0.00000 0.00000 0.00000 2.64916 R6 1.84578 -0.00000 0.00000 -0.00000 -0.00000 1.84578 R7 2.54818 -0.00000 0.00000 -0.00000 -0.00000 2.54818 R8 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R9 2.72919 0.00000 0.00000 0.00000 0.00000 2.72919 R10 2.49586 -0.00000 0.00000 0.00000 0.00000 2.49586 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49618 0.00000 0.00000 0.00000 0.00000 2.49618 R13 2.46433 -0.00000 0.00000 0.00000 0.00000 2.46433 R14 2.60306 -0.00000 0.00000 -0.00000 -0.00000 2.60306 R15 2.19649 0.00000 0.00000 0.00000 0.00000 2.19649 R16 2.04433 0.00000 0.00000 0.00000 0.00000 2.04433 R17 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R18 2.93360 0.00000 0.00000 0.00000 0.00000 2.93361 R19 2.06229 -0.00000 0.00000 -0.00000 -0.00000 2.06229 R20 2.06255 -0.00000 0.00000 -0.00000 -0.00000 2.06255 R21 2.95554 -0.00000 0.00000 -0.00000 -0.00000 2.95554 R22 2.87914 -0.00000 0.00000 -0.00000 -0.00000 2.87914 R23 2.89676 0.00000 0.00000 0.00000 0.00000 2.89676 R24 2.84058 -0.00000 0.00000 0.00000 0.00000 2.84058 R25 2.06661 -0.00000 0.00000 0.00000 0.00000 2.06661 R26 2.06442 -0.00000 0.00000 0.00000 0.00000 2.06442 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06500 -0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59094 0.00000 0.00000 0.00000 0.00000 2.59095 R30 2.04201 0.00000 0.00000 -0.00000 -0.00000 2.04201 R31 2.77577 0.00000 0.00000 0.00000 0.00000 2.77577 R32 2.70034 0.00000 0.00000 -0.00000 -0.00000 2.70034 R33 2.64985 0.00000 0.00000 0.00000 0.00000 2.64985 R34 2.64868 -0.00000 0.00000 -0.00000 -0.00000 2.64868 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05052 0.00000 0.00000 -0.00000 -0.00000 2.05052 R37 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64725 0.00000 0.00000 -0.00000 -0.00000 2.64725 R40 2.61851 0.00000 0.00000 0.00000 0.00000 2.61851 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 2.63625 -0.00000 0.00000 0.00000 0.00000 2.63625 R44 2.63798 -0.00000 0.00000 -0.00000 -0.00000 2.63798 R45 2.61936 -0.00000 0.00000 -0.00000 -0.00000 2.61936 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61876 0.00000 0.00000 0.00000 0.00000 2.61876 R48 2.62818 0.00000 0.00000 -0.00000 -0.00000 2.62818 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61715 0.00000 0.00000 0.00000 0.00000 2.61715 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56465 -0.00000 0.00000 -0.00000 -0.00000 1.56465 A2 1.85758 0.00000 0.00000 -0.00000 -0.00000 1.85758 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.11036 -0.00000 0.00000 -0.00000 -0.00000 2.11036 A5 2.25826 0.00000 0.00000 0.00000 0.00000 2.25826 A6 1.78747 0.00000 0.00000 0.00000 0.00000 1.78747 A7 1.78454 -0.00000 0.00000 0.00000 0.00000 1.78454 A8 1.96018 -0.00000 0.00000 0.00000 0.00000 1.96018 A9 2.01053 -0.00000 0.00000 -0.00000 -0.00000 2.01053 A10 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A11 2.15121 0.00000 0.00000 0.00000 0.00000 2.15121 A12 1.92827 -0.00000 0.00000 -0.00000 -0.00000 1.92827 A13 2.14580 0.00000 0.00000 0.00000 0.00000 2.14580 A14 2.20906 0.00000 0.00000 0.00000 0.00000 2.20906 A15 1.96613 -0.00000 0.00000 -0.00000 -0.00000 1.96613 A16 1.90001 0.00000 0.00000 0.00000 0.00000 1.90001 A17 1.85811 0.00000 0.00000 -0.00000 -0.00000 1.85811 A18 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A19 1.91261 0.00000 0.00000 -0.00000 -0.00000 1.91261 A20 1.89580 -0.00000 0.00000 0.00000 0.00000 1.89580 A21 1.91772 -0.00000 0.00000 -0.00000 -0.00000 1.91772 A22 1.92664 -0.00000 0.00000 0.00000 0.00000 1.92664 A23 1.87161 0.00000 0.00000 0.00000 0.00000 1.87161 A24 1.90814 0.00000 0.00000 0.00000 0.00000 1.90814 A25 1.91361 -0.00000 0.00000 0.00000 0.00000 1.91361 A26 1.92589 -0.00000 0.00000 -0.00000 -0.00000 1.92589 A27 1.94557 -0.00000 0.00000 0.00000 0.00000 1.94557 A28 1.92735 0.00000 0.00000 0.00000 0.00000 1.92735 A29 1.88481 0.00000 0.00000 0.00000 0.00000 1.88481 A30 1.91094 -0.00000 0.00000 -0.00000 -0.00000 1.91094 A31 1.90346 -0.00000 0.00000 -0.00000 -0.00000 1.90346 A32 1.89059 0.00000 0.00000 -0.00000 -0.00000 1.89059 A33 1.92333 0.00000 0.00000 0.00000 0.00000 1.92333 A34 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A35 1.93064 -0.00000 0.00000 0.00000 0.00000 1.93064 A36 1.89681 -0.00000 0.00000 -0.00000 -0.00000 1.89681 A37 1.89567 -0.00000 0.00000 0.00000 0.00000 1.89567 A38 1.88984 0.00000 0.00000 -0.00000 -0.00000 1.88984 A39 1.98237 0.00000 0.00000 0.00000 0.00000 1.98237 A40 2.14282 -0.00000 0.00000 -0.00000 -0.00000 2.14282 A41 2.15772 0.00000 0.00000 0.00000 0.00000 2.15772 A42 1.92753 -0.00000 0.00000 -0.00000 -0.00000 1.92753 A43 2.10675 -0.00000 0.00000 -0.00000 -0.00000 2.10674 A44 2.24865 0.00000 0.00000 0.00000 0.00000 2.24865 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08828 0.00000 0.00000 0.00000 0.00000 2.08828 A47 2.20485 -0.00000 0.00000 -0.00000 -0.00000 2.20485 A48 2.11523 -0.00000 0.00000 0.00000 0.00000 2.11523 A49 2.09293 -0.00000 0.00000 0.00000 0.00000 2.09293 A50 2.07503 0.00000 0.00000 -0.00000 -0.00000 2.07503 A51 2.10856 -0.00000 0.00000 0.00000 0.00000 2.10856 A52 2.09844 0.00000 0.00000 0.00000 0.00000 2.09844 A53 2.07604 -0.00000 0.00000 -0.00000 -0.00000 2.07604 A54 2.09029 -0.00000 0.00000 0.00000 0.00000 2.09029 A55 2.09989 0.00000 0.00000 -0.00000 -0.00000 2.09989 A56 2.09297 0.00000 0.00000 -0.00000 -0.00000 2.09297 A57 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09377 A58 2.09562 0.00000 0.00000 0.00000 0.00000 2.09562 A59 2.09378 -0.00000 0.00000 -0.00000 -0.00000 2.09378 A60 2.09023 -0.00000 0.00000 -0.00000 -0.00000 2.09023 A61 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A62 2.09994 -0.00000 0.00000 -0.00000 -0.00000 2.09994 A63 2.10844 0.00000 0.00000 0.00000 0.00000 2.10844 A64 2.08255 -0.00000 0.00000 0.00000 0.00000 2.08255 A65 2.09216 -0.00000 0.00000 -0.00000 -0.00000 2.09216 A66 2.09985 0.00000 0.00000 0.00000 0.00000 2.09985 A67 2.14042 -0.00000 0.00000 -0.00000 -0.00000 2.14042 A68 2.04281 0.00000 0.00000 0.00000 0.00000 2.04281 A69 2.09460 0.00000 0.00000 0.00000 0.00000 2.09460 A70 2.08652 0.00000 0.00000 0.00000 0.00000 2.08652 A71 2.10207 -0.00000 0.00000 -0.00000 -0.00000 2.10207 A72 2.07032 0.00000 0.00000 -0.00000 -0.00000 2.07032 A73 2.07625 0.00000 0.00000 0.00000 0.00000 2.07626 A74 2.13661 -0.00000 0.00000 -0.00000 -0.00000 2.13661 A75 2.06268 -0.00000 0.00000 0.00000 0.00000 2.06268 A76 2.10028 0.00000 0.00000 0.00000 0.00000 2.10028 A77 2.12022 -0.00000 0.00000 -0.00000 -0.00000 2.12022 A78 2.08244 -0.00000 0.00000 -0.00000 -0.00000 2.08244 A79 2.11981 -0.00000 0.00000 -0.00000 -0.00000 2.11981 A80 2.08094 0.00000 0.00000 0.00000 0.00000 2.08094 A81 2.08299 -0.00000 0.00000 -0.00000 -0.00000 2.08299 A82 2.05295 0.00000 0.00000 0.00000 0.00000 2.05295 A83 2.14724 0.00000 0.00000 0.00000 0.00000 2.14724 A84 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 A85 3.14243 0.00000 0.00000 0.00000 0.00000 3.14243 D1 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D2 3.11764 -0.00000 0.00000 -0.00001 -0.00001 3.11764 D3 0.00680 0.00000 0.00000 0.00000 0.00000 0.00680 D4 -3.11240 0.00000 0.00000 -0.00000 -0.00000 -3.11241 D5 1.26821 0.00000 0.00000 0.00000 0.00000 1.26821 D6 -0.83759 -0.00000 0.00000 0.00000 0.00000 -0.83759 D7 -2.93622 0.00000 0.00000 0.00000 0.00000 -2.93621 D8 0.00279 -0.00000 0.00000 -0.00000 -0.00000 0.00279 D9 3.11014 0.00000 0.00000 0.00000 0.00000 3.11014 D10 -0.00386 0.00000 0.00000 0.00000 0.00000 -0.00386 D11 -3.13549 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D103 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D104 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D105 -0.01260 0.00000 0.00000 0.00000 0.00000 -0.01260 D106 3.12606 0.00000 0.00000 0.00000 0.00000 3.12606 D107 -3.13848 0.00000 0.00000 -0.00000 -0.00000 -3.13848 D108 0.00019 0.00000 0.00000 -0.00000 -0.00000 0.00019 D109 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D110 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D111 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D112 -3.14090 -0.00000 0.00000 -0.00000 -0.00000 -3.14090 D113 -3.14117 -0.00000 0.00000 -0.00000 -0.00000 -3.14117 D114 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D115 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D116 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D117 0.00007 -0.00000 0.00000 -0.00000 -0.00000 0.00007 D118 -3.14079 -0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D120 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D121 3.13842 0.00000 0.00000 0.00000 0.00000 3.13842 D122 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D123 -0.00389 -0.00000 0.00000 0.00000 0.00000 -0.00389 D124 3.14058 -0.00000 0.00000 -0.00000 -0.00000 3.14058 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 0.000022 0.000004 NO Predicted change in Energy=-1.194592D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963928 7.975237 6.692538 2 9 0 -2.001262 10.812195 2.800646 3 9 0 2.380789 9.369810 -0.041611 4 8 0 1.081695 8.427957 4.472777 5 7 0 1.113062 11.199952 5.092889 6 7 0 2.115473 10.928006 5.952831 7 7 0 2.702493 12.609293 4.559575 8 7 0 -0.488441 7.381189 6.490048 9 7 0 3.763519 4.213862 11.973991 10 6 0 3.041952 11.797875 5.593180 11 6 0 1.480430 12.199214 4.271079 12 6 0 -0.110829 10.433500 5.113687 13 6 0 -0.055747 9.193710 4.181044 14 6 0 -1.351871 8.340594 4.376922 15 6 0 -1.362350 7.116076 3.454841 16 6 0 -1.474213 7.892842 5.806631 17 6 0 -2.183560 7.277739 8.049044 18 6 0 -0.863939 7.032998 7.768804 19 6 0 2.979739 4.694530 11.262892 20 6 0 0.123598 6.439555 8.679949 21 6 0 -0.114773 6.363652 10.059695 22 6 0 0.815693 5.790162 10.909670 23 6 0 2.015252 5.284742 10.389202 24 6 0 2.268876 5.362431 9.013682 25 6 0 1.328763 5.935262 8.172201 26 6 0 0.065414 9.648017 2.731832 27 6 0 1.181926 9.294128 1.974003 28 6 0 1.294465 9.726221 0.661787 29 6 0 0.328217 10.510801 0.052514 30 6 0 -0.790363 10.871020 0.796338 31 6 0 -0.900857 10.438656 2.107409 32 1 0 3.995473 11.851805 6.101319 33 1 0 0.834196 12.593227 3.499016 34 1 0 0.907117 7.988421 5.327388 35 1 0 -2.211777 8.973382 4.140054 36 1 0 -2.733603 7.070144 8.955699 37 1 0 -1.028476 6.771457 10.479522 38 1 0 0.624281 5.738275 11.976022 39 1 0 3.197556 4.971618 8.611799 40 1 0 1.519906 5.989492 7.106329 41 1 0 1.956952 8.682330 2.418510 42 1 0 0.450733 10.829926 -0.976325 43 1 0 -1.578965 11.482782 0.372261 44 1 0 -0.940222 11.085498 4.834443 45 1 0 -0.254944 10.108841 6.145722 46 1 0 -0.479321 6.499204 3.636943 47 1 0 -2.254900 6.511469 3.634827 48 1 0 -1.362590 7.423913 2.406345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911403 0.000000 3 F 8.709742 5.418604 0.000000 4 O 4.636741 4.240900 4.791079 0.000000 5 N 5.438705 3.886353 5.596395 2.840683 0.000000 6 N 5.921684 5.186250 6.199330 3.083748 1.348438 7 N 7.624457 5.333733 5.636369 4.485319 2.190196 8 N 2.553808 5.260429 7.406056 2.762323 4.370334 9 N 9.343459 12.685462 13.148020 9.012157 10.157753 10 C 7.203593 5.848402 6.171183 4.056385 2.080486 11 C 6.592250 4.025937 5.235978 3.797638 1.344936 12 C 4.083627 3.011197 5.823804 2.419728 1.444226 13 C 4.031105 2.882710 4.878374 1.401878 2.494510 14 C 2.845047 3.002527 5.874987 2.437019 3.842451 15 C 3.712937 3.807555 5.596033 2.954756 5.048654 16 C 1.735187 4.223310 7.158520 2.932265 4.259154 17 C 1.713355 6.330189 9.522013 4.977406 5.915261 18 C 2.540889 6.344953 8.774482 4.073720 5.332219 19 C 8.184030 11.569174 12.247807 7.977888 9.158272 20 C 3.980067 7.628971 9.473484 4.750998 6.042136 21 C 4.696024 8.720216 10.830568 6.075075 7.040351 22 C 6.069949 9.945467 11.627293 6.961487 7.949163 23 C 6.759906 10.211332 11.208178 6.764274 7.990907 24 C 6.292592 9.302463 9.903028 5.605949 7.126373 25 C 4.977760 7.982928 8.964909 4.467696 6.102922 26 C 5.259496 2.373014 3.623582 2.356324 3.013413 27 C 6.418112 3.622230 2.346423 2.646540 3.655729 28 C 7.587478 4.076257 1.342347 4.031676 4.673270 29 C 7.833085 3.615181 2.350270 4.944157 5.147454 30 C 6.919186 2.342432 3.607214 4.794723 4.710793 31 C 5.598938 1.353145 4.065700 3.683530 3.680832 32 H 7.988153 6.923587 6.819318 4.781735 3.122521 33 H 6.778655 3.420470 5.031740 4.284733 2.135278 34 H 4.104729 4.776692 5.736383 0.976743 3.226659 35 H 2.842042 2.284636 6.223756 3.354870 4.113399 36 H 2.448293 7.240438 10.601747 6.041253 6.839111 37 H 4.419989 8.731495 11.360843 6.578585 7.294763 38 H 6.767159 10.808591 12.676627 7.983877 8.800360 39 H 7.118228 9.742153 9.741289 5.792637 7.451174 40 H 4.921298 7.361792 7.953660 3.615761 5.600746 41 H 6.556094 4.511077 2.589297 2.247398 3.768670 42 H 8.866828 4.503122 2.594368 5.988346 6.116450 43 H 7.359817 2.554423 4.507282 5.764140 5.441629 44 H 4.149895 2.310158 6.143989 3.358791 2.072647 45 H 3.491399 3.838471 6.765822 2.722264 2.042161 46 H 4.205783 4.649471 5.472876 2.618296 5.172281 47 H 3.463371 4.388215 6.570839 3.938014 5.954073 48 H 4.608654 3.470422 4.877694 3.354516 5.254031 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432706 6.421982 0.000000 9 N 9.167887 11.250893 7.627893 0.000000 10 C 1.320751 1.357191 5.724960 9.937438 0.000000 11 C 2.201712 1.320922 5.658059 11.327541 2.085035 12 C 2.430045 3.599430 3.369505 10.037840 3.468639 13 C 3.295635 4.406515 2.967147 10.005784 4.286203 14 C 4.604418 5.890078 2.476140 10.045525 5.721691 15 C 5.732890 6.922342 3.169620 10.357283 6.774187 16 C 4.703132 6.422222 1.304069 8.888479 5.974161 17 C 6.016664 8.029655 2.305341 7.756307 7.332726 18 C 5.229316 7.356198 1.377481 6.858899 6.534017 19 C 8.234072 10.375683 6.482781 1.162331 9.088841 20 C 5.617022 7.854542 2.461083 5.390125 6.837874 21 C 6.532508 8.786144 3.730602 4.829831 7.710088 22 C 7.256523 9.507063 4.874955 3.508159 8.325498 23 C 7.178988 9.386474 5.085958 2.591288 8.153334 24 C 6.353580 8.517283 4.248166 3.509500 7.328877 25 C 5.520146 7.712385 2.867503 4.831652 6.629977 26 C 4.026903 4.366233 4.423737 11.341231 4.654995 27 C 4.401379 4.470752 5.181131 11.509713 4.777749 28 C 5.487576 5.048505 6.530433 12.823740 5.627086 29 C 6.179165 5.509488 7.204390 13.913100 6.302372 30 C 5.919168 5.420664 6.684939 13.783887 6.209299 31 C 4.911718 4.869180 5.359638 12.563992 5.435422 32 H 2.099964 2.150013 6.343737 9.637440 1.081812 33 H 3.230455 2.148390 6.153127 12.272729 3.145201 34 H 3.239207 5.016509 1.915226 8.159882 4.374940 35 H 5.082500 6.127470 3.320759 10.942018 6.139299 36 H 6.885772 8.919597 3.349169 7.712394 8.186269 37 H 6.903061 9.112970 4.071770 5.633643 8.106146 38 H 8.089240 10.321508 5.833800 3.489793 9.127133 39 H 6.612078 8.660235 4.888193 3.492684 7.465525 40 H 5.106289 7.190704 2.519936 5.646308 6.192218 41 H 4.190419 4.534427 4.924463 10.702248 4.578469 42 H 7.127004 6.235605 8.277836 14.915011 7.128095 43 H 6.715610 6.093728 7.445779 14.696240 6.979266 44 H 3.257739 3.958141 4.082528 10.968942 4.115929 45 H 2.515377 4.185040 2.759197 9.212358 3.745352 46 H 5.631215 6.950422 2.986334 9.629686 6.655985 47 H 6.631675 7.912924 3.468297 10.537648 7.735495 48 H 6.078911 6.931772 4.176433 11.319067 6.977639 11 12 13 14 15 11 C 0.000000 12 C 2.521872 0.000000 13 C 3.376536 1.552397 0.000000 14 C 4.787700 2.542295 1.564006 0.000000 15 C 5.880981 3.914509 2.559521 1.532902 0.000000 16 C 5.443590 2.965457 2.519293 1.503169 2.479273 17 C 7.205466 4.782401 4.812479 3.912269 4.669821 18 C 6.664828 4.379524 4.265428 3.667799 4.343455 19 C 10.365985 8.961033 8.922408 8.914775 9.256527 20 C 7.379213 5.359550 5.278037 4.930212 5.474256 21 C 8.372964 6.405207 6.524665 6.142688 6.763630 22 C 9.251416 7.484146 7.590649 7.340288 7.878858 23 C 9.248101 7.672091 7.623011 7.538120 7.927632 24 C 8.357962 6.825592 6.590673 6.593846 6.867445 25 C 7.380978 5.626818 5.335137 5.232166 5.557869 26 C 3.298508 2.514215 1.523577 2.534634 2.995325 27 C 3.715533 3.581480 2.532380 3.619858 3.661985 28 C 4.379186 4.721707 3.806811 4.767105 4.655392 29 C 4.687710 5.080768 4.350507 5.121815 5.094899 30 C 4.358260 4.392345 3.848281 4.420286 4.636206 31 C 3.667637 3.108356 2.562043 3.123454 3.614981 32 H 3.129842 4.455190 5.212034 6.625423 7.624778 33 H 1.081178 2.857386 3.579647 4.861532 5.901351 34 H 4.378955 2.657121 1.921960 2.475972 3.068860 35 H 4.904645 2.737497 2.167646 1.093602 2.154212 36 H 8.124721 5.740397 5.871778 4.948578 5.669382 37 H 8.619739 6.560855 6.817942 6.309398 7.041050 38 H 10.091722 8.347284 8.553604 8.271853 8.857515 39 H 8.603982 7.281095 6.931207 7.069757 7.210108 40 H 6.826481 5.136061 4.615949 4.606999 4.786435 41 H 4.003443 3.821818 2.723783 3.860113 3.813778 42 H 5.520007 6.128683 5.434352 6.172796 6.059306 43 H 5.007391 5.073218 4.697539 5.095314 5.349518 44 H 2.723471 1.091316 2.188170 2.813055 4.223483 45 H 3.300828 1.091452 2.176489 2.731043 4.174186 46 H 6.060764 4.218441 2.781335 2.167862 1.092443 47 H 6.834322 4.708121 3.511275 2.170683 1.092973 48 H 5.862038 4.237242 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735482 6.607680 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719646 3.026244 2.501491 3.716134 1.402242 22 C 5.975445 4.403587 3.772379 2.451177 2.423296 23 C 6.322856 5.203691 4.267626 1.428957 2.798839 24 C 5.540657 4.941975 3.762320 2.451604 2.423591 25 C 4.157489 3.762157 2.485095 3.717191 1.401621 26 C 3.860761 6.240900 5.750922 10.286365 6.758528 27 C 4.869057 7.231766 6.548129 10.520071 7.364669 28 C 6.123421 8.524277 7.900750 11.855020 8.744371 29 C 6.573607 8.983662 8.547366 12.904733 9.541987 30 C 5.868580 8.213063 7.959341 12.724443 9.089803 31 C 4.527046 6.851259 6.606910 11.483766 7.761481 32 H 6.758528 7.930709 7.043812 8.882575 7.136749 33 H 5.722539 7.619974 7.213244 11.281424 8.075561 34 H 2.430955 4.179087 3.163857 7.097584 3.775255 35 H 2.118737 4.261009 4.330079 9.797716 5.699552 36 H 3.489918 1.080586 2.214891 6.603707 2.938924 37 H 4.826189 2.738204 2.728272 4.581820 2.162382 38 H 6.863470 5.067057 4.646696 2.673227 3.406842 39 H 6.182875 5.881436 4.632026 2.674419 3.407154 40 H 3.778452 4.032858 2.685236 4.591847 2.151397 41 H 4.886261 7.128789 6.269240 9.755600 6.899046 42 H 7.638087 10.050613 9.624049 13.922550 10.612540 43 H 6.513910 8.773877 8.661449 13.618664 9.866637 44 H 3.379845 5.136007 5.003903 9.876007 6.124084 45 H 2.551911 3.918843 3.530733 8.121784 4.475406 46 H 2.763979 4.793452 4.183915 8.566040 5.079269 47 H 2.689683 4.480800 4.392782 9.428154 5.578143 48 H 3.434282 5.703981 5.399762 10.234441 6.521949 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426822 1.400862 0.000000 25 C 2.414528 2.788911 2.410298 1.385655 0.000000 26 C 8.032253 9.073201 9.026369 7.917268 6.706580 27 C 8.697559 9.605105 9.358696 8.136141 7.051326 28 C 10.080352 10.988216 10.717690 9.473453 8.413018 29 C 10.841529 11.849045 11.704909 10.515436 9.373684 30 C 10.323884 11.431274 11.449936 10.355108 9.124460 31 C 8.970086 10.101229 10.181091 9.138484 7.876133 32 H 7.917239 8.365091 8.089099 7.319493 6.812149 33 H 9.096738 10.059812 10.113531 9.206208 8.149340 34 H 5.106747 6.000215 5.844640 4.726414 3.533584 35 H 6.800755 8.070078 8.397958 7.541053 6.166345 36 H 2.928517 4.248983 5.272022 5.286250 4.290063 37 H 1.085087 2.132821 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158354 3.409018 3.873519 39 H 3.873716 3.409324 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394009 2.142933 1.084233 41 H 8.249607 9.042505 8.664810 7.390218 6.406713 42 H 11.918941 12.915467 12.742527 11.532537 10.412695 43 H 11.054218 12.213816 12.315568 11.266710 10.003446 44 H 7.090871 8.248163 8.557975 7.779322 6.543229 45 H 5.418974 6.518623 6.814165 6.092887 4.902398 46 H 6.434517 7.421075 7.300056 6.144442 4.914852 47 H 6.773546 7.929197 8.084593 7.121582 5.810544 48 H 7.826555 8.928638 8.928151 7.816276 6.534873 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395956 2.380279 2.723385 2.395500 1.384939 32 H 5.626321 5.611817 6.434443 7.199660 7.211726 33 H 3.139085 3.651114 4.059734 4.058434 3.593001 34 H 3.193686 3.609096 4.993778 5.875526 5.632160 35 H 2.761126 4.038796 4.995883 5.052049 4.099010 36 H 7.294960 8.307921 9.595262 10.023949 9.208584 37 H 8.336539 9.142953 10.512593 11.160008 10.517945 38 H 10.052534 10.629931 12.015189 12.846582 12.382715 39 H 8.139596 8.173567 9.456781 10.591364 10.572979 40 H 5.885284 6.113560 7.452925 8.462780 8.305579 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411440 3.870182 3.380227 2.164331 1.084429 44 H 2.738362 3.986808 4.924685 4.980568 4.046573 45 H 3.459715 4.486824 5.711446 6.134234 5.429871 46 H 3.321292 3.651946 4.734080 5.439959 5.222888 47 H 4.004646 4.723696 5.636630 5.958197 5.404403 48 H 2.663039 3.187348 3.924800 4.234173 3.847351 31 32 33 34 35 31 C 0.000000 32 H 6.474747 0.000000 33 H 3.096635 4.161173 0.000000 34 H 4.431781 5.006260 4.955047 0.000000 35 H 2.827930 7.117712 4.774113 3.479570 0.000000 36 H 7.848879 8.734542 8.544531 5.221371 5.204330 37 H 9.140947 8.379657 9.278470 5.636666 6.814508 38 H 11.036718 9.124271 10.903855 7.024777 8.939325 39 H 9.433588 7.367235 9.477074 5.013439 8.079078 40 H 7.116484 6.442452 7.555939 2.745152 5.623863 41 H 3.368759 5.269177 4.209892 3.169421 4.519594 42 H 3.389588 7.981383 4.825449 6.929591 6.059130 43 H 2.135596 8.002040 4.102808 6.553201 4.570974 44 H 2.802975 5.152988 2.684245 3.639717 2.561261 45 H 4.102920 4.594120 3.789914 2.552692 3.023435 46 H 4.246934 7.399139 6.235500 2.645294 3.062039 47 H 4.425973 8.583119 6.822663 3.878725 2.513590 48 H 3.064512 7.871969 5.722028 3.742022 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306232 0.000000 38 H 4.708673 2.457352 0.000000 39 H 6.300851 4.958543 4.304358 0.000000 40 H 4.762385 4.299319 4.957738 2.473261 0.000000 41 H 8.205808 8.805914 10.089078 7.325661 5.423839 42 H 11.086977 12.243188 13.918273 11.567063 9.481679 43 H 9.720081 11.164961 13.133961 11.536915 9.226424 44 H 6.026942 7.105325 9.057737 8.292716 6.097784 45 H 4.824251 5.524337 7.339433 6.662758 4.587144 46 H 5.804905 6.869976 8.446134 6.371981 4.036502 47 H 5.371495 6.958560 8.857937 7.541265 5.154895 48 H 6.700661 8.106387 9.918051 8.081853 5.697034 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953017 2.522812 0.000000 44 H 4.472759 5.980394 4.525141 0.000000 45 H 4.562842 7.193157 6.080592 1.772827 0.000000 46 H 3.490851 6.395498 6.058334 4.762407 4.401567 47 H 4.892011 6.872572 5.984578 4.908075 4.821359 48 H 3.550088 5.131426 4.545188 4.413758 4.734834 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305668 0.0724291 0.0656209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9869576089 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= -0.000026 -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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2043. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3159 1609. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2043. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2070 699. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 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 0.000000003 -0.000000021 0.000000027 2 9 0.000000183 0.000000702 0.000000405 3 9 0.000000091 0.000000864 0.000000189 4 8 0.000000048 0.000000131 -0.000000159 5 7 -0.000000072 0.000000004 0.000000483 6 7 0.000000388 -0.000000328 0.000000584 7 7 0.000000265 -0.000000121 0.000000865 8 7 0.000000039 -0.000000164 -0.000000297 9 7 -0.000000467 -0.000001475 -0.000000824 10 6 0.000000279 -0.000000151 0.000000470 11 6 0.000000549 0.000000199 0.000000698 12 6 0.000000267 0.000000017 0.000000283 13 6 0.000000134 0.000000375 0.000000180 14 6 0.000000035 0.000000256 -0.000000076 15 6 -0.000000128 0.000000527 -0.000000245 16 6 -0.000000233 0.000000152 -0.000000244 17 6 -0.000000133 -0.000000194 -0.000000387 18 6 -0.000000358 -0.000000384 0.000000045 19 6 -0.000000170 -0.000001434 -0.000000521 20 6 -0.000000217 -0.000000555 -0.000000375 21 6 -0.000000238 -0.000000791 -0.000000500 22 6 -0.000000315 -0.000001014 -0.000000504 23 6 -0.000000433 -0.000001007 -0.000000575 24 6 -0.000000318 -0.000000822 -0.000000716 25 6 -0.000000248 -0.000000598 -0.000000467 26 6 0.000000148 0.000000509 0.000000214 27 6 0.000000169 0.000000542 0.000000095 28 6 0.000000080 0.000000847 0.000000195 29 6 0.000000251 0.000000988 0.000000398 30 6 0.000000277 0.000000944 0.000000416 31 6 0.000000103 0.000000808 0.000000255 32 1 0.000000241 -0.000000449 0.000000639 33 1 0.000000334 0.000000338 0.000000770 34 1 -0.000000082 -0.000000075 0.000000036 35 1 0.000000049 0.000000497 0.000000063 36 1 -0.000000082 -0.000000388 -0.000000345 37 1 -0.000000154 -0.000000798 -0.000000337 38 1 -0.000000262 -0.000001226 -0.000000496 39 1 -0.000000307 -0.000000869 -0.000000623 40 1 -0.000000234 -0.000000429 -0.000000493 41 1 0.000000030 0.000000430 0.000000070 42 1 0.000000250 0.000001183 0.000000452 43 1 0.000000288 0.000001109 0.000000546 44 1 0.000000213 0.000000236 0.000000444 45 1 0.000000099 -0.000000063 0.000000366 46 1 -0.000000135 0.000000417 -0.000000379 47 1 -0.000000162 0.000000557 -0.000000397 48 1 -0.000000066 0.000000724 -0.000000229 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001475 RMS 0.000000484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000220 RMS 0.000000051 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= 2.96D-11 DEPred=-1.19D-11 R=-2.47D+00 Trust test=-2.47D+00 RLast= 7.43D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 Eigenvalues --- 0.00208 0.00314 0.00342 0.00420 0.00693 Eigenvalues --- 0.00849 0.00956 0.01331 0.01483 0.01655 Eigenvalues --- 0.01805 0.01915 0.02037 0.02072 0.02078 Eigenvalues --- 0.02139 0.02150 0.02169 0.02184 0.02194 Eigenvalues --- 0.02203 0.02211 0.02219 0.02236 0.02242 Eigenvalues --- 0.02261 0.02269 0.02286 0.02295 0.02405 Eigenvalues --- 0.02449 0.02500 0.03199 0.04546 0.04780 Eigenvalues --- 0.04888 0.05064 0.05448 0.05546 0.05598 Eigenvalues --- 0.05845 0.05929 0.06537 0.06701 0.07449 Eigenvalues --- 0.07472 0.08510 0.08659 0.09840 0.12720 Eigenvalues --- 0.14921 0.15364 0.15819 0.15903 0.15961 Eigenvalues --- 0.15993 0.16001 0.16002 0.16010 0.16019 Eigenvalues --- 0.16028 0.16098 0.16137 0.16943 0.18126 Eigenvalues --- 0.19091 0.19489 0.20764 0.21668 0.22109 Eigenvalues --- 0.22191 0.22859 0.23070 0.23505 0.23795 Eigenvalues --- 0.24234 0.24562 0.24804 0.24900 0.25010 Eigenvalues --- 0.25114 0.25378 0.25755 0.26233 0.26706 Eigenvalues --- 0.27493 0.28591 0.29548 0.29970 0.30756 Eigenvalues --- 0.32719 0.33564 0.34462 0.34500 0.34552 Eigenvalues --- 0.34685 0.34731 0.34786 0.35066 0.35349 Eigenvalues --- 0.35419 0.35446 0.35482 0.35496 0.35556 Eigenvalues --- 0.35679 0.35915 0.35996 0.36440 0.37006 Eigenvalues --- 0.39749 0.40964 0.41539 0.42242 0.42531 Eigenvalues --- 0.42975 0.44035 0.45490 0.45689 0.46795 Eigenvalues --- 0.46915 0.46964 0.47452 0.47718 0.47839 Eigenvalues --- 0.48076 0.48761 0.49269 0.51544 0.51823 Eigenvalues --- 0.52971 0.54203 0.54352 0.56791 0.59576 Eigenvalues --- 0.62415 0.68012 1.26607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-4.48503553D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08477190D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002507 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 0.00000 0.00000 0.00000 0.00000 3.27903 R2 3.23777 -0.00000 0.00000 -0.00000 -0.00000 3.23777 R3 2.55707 0.00000 0.00000 0.00000 0.00000 2.55707 R4 2.53667 -0.00000 0.00000 0.00000 0.00000 2.53667 R5 2.64916 0.00000 0.00000 -0.00000 -0.00000 2.64916 R6 1.84578 0.00000 0.00000 0.00000 0.00000 1.84578 R7 2.54818 0.00000 0.00000 0.00000 0.00000 2.54818 R8 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R9 2.72919 -0.00000 0.00000 -0.00000 -0.00000 2.72919 R10 2.49586 0.00000 0.00000 -0.00000 -0.00000 2.49586 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49618 -0.00000 0.00000 -0.00000 -0.00000 2.49618 R13 2.46433 0.00000 0.00000 0.00000 0.00000 2.46433 R14 2.60306 0.00000 0.00000 0.00000 0.00000 2.60306 R15 2.19649 -0.00000 0.00000 -0.00000 -0.00000 2.19649 R16 2.04433 -0.00000 0.00000 -0.00000 -0.00000 2.04433 R17 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R18 2.93361 -0.00000 0.00000 -0.00000 -0.00000 2.93360 R19 2.06229 0.00000 0.00000 0.00000 0.00000 2.06229 R20 2.06255 0.00000 0.00000 0.00000 0.00000 2.06255 R21 2.95554 0.00000 0.00000 0.00000 0.00000 2.95554 R22 2.87914 0.00000 0.00000 0.00000 0.00000 2.87914 R23 2.89676 -0.00000 0.00000 -0.00000 -0.00000 2.89676 R24 2.84058 0.00000 0.00000 -0.00000 -0.00000 2.84058 R25 2.06661 0.00000 0.00000 -0.00000 -0.00000 2.06661 R26 2.06442 0.00000 0.00000 0.00000 0.00000 2.06442 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59095 -0.00000 0.00000 -0.00000 -0.00000 2.59094 R30 2.04201 -0.00000 0.00000 -0.00000 -0.00000 2.04201 R31 2.77577 -0.00000 0.00000 -0.00000 -0.00000 2.77577 R32 2.70034 0.00000 0.00000 0.00000 0.00000 2.70034 R33 2.64985 -0.00000 0.00000 -0.00000 -0.00000 2.64985 R34 2.64868 0.00000 0.00000 0.00000 0.00000 2.64868 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05052 -0.00000 0.00000 0.00000 0.00000 2.05052 R37 2.64918 0.00000 0.00000 -0.00000 -0.00000 2.64918 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64725 0.00000 0.00000 0.00000 0.00000 2.64725 R40 2.61851 0.00000 0.00000 -0.00000 -0.00000 2.61851 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 2.63625 0.00000 0.00000 0.00000 0.00000 2.63625 R44 2.63798 0.00000 0.00000 0.00000 0.00000 2.63798 R45 2.61936 -0.00000 0.00000 0.00000 0.00000 2.61936 R46 2.04628 0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61876 -0.00000 0.00000 -0.00000 -0.00000 2.61876 R48 2.62818 -0.00000 0.00000 0.00000 0.00000 2.62818 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61715 -0.00000 0.00000 -0.00000 -0.00000 2.61715 R51 2.04927 -0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56465 0.00000 0.00000 0.00000 0.00000 1.56465 A2 1.85758 -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 0.000145 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.494479D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963928 7.975237 6.692536 2 9 0 -2.001263 10.812188 2.800644 3 9 0 2.380802 9.369827 -0.041602 4 8 0 1.081696 8.427953 4.472778 5 7 0 1.113052 11.199952 5.092894 6 7 0 2.115475 10.928000 5.952821 7 7 0 2.702471 12.609309 4.559584 8 7 0 -0.488442 7.381179 6.490043 9 7 0 3.763518 4.213861 11.973989 10 6 0 3.041944 11.797879 5.593173 11 6 0 1.480407 12.199228 4.271095 12 6 0 -0.110833 10.433493 5.113691 13 6 0 -0.055746 9.193706 4.181044 14 6 0 -1.351869 8.340586 4.376918 15 6 0 -1.362342 7.116069 3.454835 16 6 0 -1.474214 7.892833 5.806626 17 6 0 -2.183559 7.277742 8.049043 18 6 0 -0.863940 7.032996 7.768802 19 6 0 2.979738 4.694528 11.262890 20 6 0 0.123598 6.439554 8.679946 21 6 0 -0.114753 6.363693 10.059698 22 6 0 0.815712 5.790204 10.909674 23 6 0 2.015251 5.284741 10.389200 24 6 0 2.268855 5.362387 9.013674 25 6 0 1.328743 5.935219 8.172193 26 6 0 0.065417 9.648017 2.731834 27 6 0 1.181933 9.294134 1.974008 28 6 0 1.294475 9.726232 0.661793 29 6 0 0.328226 10.510809 0.052520 30 6 0 -0.790358 10.871022 0.796340 31 6 0 -0.900854 10.438655 2.107410 32 1 0 3.995471 11.851806 6.101303 33 1 0 0.834162 12.593249 3.499044 34 1 0 0.907118 7.988416 5.327387 35 1 0 -2.211776 8.973373 4.140048 36 1 0 -2.733600 7.070150 8.955700 37 1 0 -1.028439 6.771534 10.479528 38 1 0 0.624316 5.738350 11.976030 39 1 0 3.197519 4.971542 8.611787 40 1 0 1.519870 5.989417 7.106316 41 1 0 1.956960 8.682338 2.418516 42 1 0 0.450745 10.829938 -0.976319 43 1 0 -1.578961 11.482783 0.372262 44 1 0 -0.940229 11.085487 4.834448 45 1 0 -0.254948 10.108831 6.145725 46 1 0 -0.479311 6.499201 3.636939 47 1 0 -2.254890 6.511458 3.634818 48 1 0 -1.362580 7.423907 2.406340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911399 0.000000 3 F 8.709744 5.418604 0.000000 4 O 4.636740 4.240902 4.791078 0.000000 5 N 5.438696 3.886351 5.596391 2.840688 0.000000 6 N 5.921682 5.186247 6.199307 3.083741 1.348438 7 N 7.624447 5.333725 5.636366 4.485330 2.190196 8 N 2.553808 5.260429 7.406057 2.762323 4.370336 9 N 9.343458 12.685459 13.148016 9.012154 10.157752 10 C 7.203589 5.848397 6.171161 4.056385 2.080486 11 C 6.592237 4.025932 5.235988 3.797652 1.344937 12 C 4.083617 3.011199 5.823803 2.419728 1.444225 13 C 4.031102 2.882712 4.878374 1.401878 2.494510 14 C 2.845049 3.002527 5.874989 2.437019 3.842452 15 C 3.712945 3.807556 5.596037 2.954753 5.048655 16 C 1.735187 4.223309 7.158522 2.932266 4.259154 17 C 1.713355 6.330184 9.522014 4.977404 5.915251 18 C 2.540889 6.344950 8.774483 4.073718 5.332214 19 C 8.184030 11.569172 12.247804 7.977885 9.158270 20 C 3.980067 7.628968 9.473483 4.750995 6.042132 21 C 4.696025 8.720200 10.830555 6.075059 7.040317 22 C 6.069950 9.945453 11.627281 6.961472 7.949133 23 C 6.759905 10.211329 11.208176 6.764271 7.990905 24 C 6.292589 9.302472 9.903037 5.605959 7.126399 25 C 4.977758 7.982938 8.964920 4.467709 6.102952 26 C 5.259495 2.373014 3.623582 2.356324 3.013411 27 C 6.418113 3.622230 2.346423 2.646539 3.655726 28 C 7.587480 4.076257 1.342347 4.031676 4.673267 29 C 7.833085 3.615181 2.350270 4.944157 5.147450 30 C 6.919184 2.342432 3.607214 4.794723 4.710789 31 C 5.598936 1.353145 4.065700 3.683530 3.680830 32 H 7.988152 6.923580 6.819286 4.781731 3.122521 33 H 6.778637 3.420464 5.031771 4.284755 2.135278 34 H 4.104729 4.776693 5.736383 0.976744 3.226664 35 H 2.842043 2.284635 6.223756 3.354869 4.113399 36 H 2.448294 7.240433 10.601749 6.041250 6.839099 37 H 4.419991 8.731468 11.360820 6.578560 7.294704 38 H 6.767160 10.808571 12.676607 7.983856 8.800314 39 H 7.118226 9.742170 9.741309 5.792658 7.451222 40 H 4.921294 7.361813 7.953685 3.615795 5.600807 41 H 6.556095 4.511077 2.589298 2.247397 3.768668 42 H 8.866829 4.503122 2.594367 5.988346 6.116445 43 H 7.359815 2.554423 4.507282 5.764140 5.441625 44 H 4.149880 2.310160 6.143989 3.358791 2.072646 45 H 3.491389 3.838475 6.765820 2.722265 2.042162 46 H 4.205791 4.649472 5.472880 2.618292 5.172281 47 H 3.463383 4.388217 6.570844 3.938012 5.954074 48 H 4.608661 3.470423 4.877698 3.354513 5.254031 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432711 6.421989 0.000000 9 N 9.167888 11.250902 7.627892 0.000000 10 C 1.320751 1.357191 5.724967 9.937445 0.000000 11 C 2.201712 1.320921 5.658064 11.327544 2.085035 12 C 2.430046 3.599429 3.369503 10.037834 3.468639 13 C 3.295628 4.406518 2.967146 10.005779 4.286200 14 C 4.604417 5.890080 2.476140 10.045523 5.721691 15 C 5.732884 6.922345 3.169617 10.357279 6.774184 16 C 4.703135 6.422224 1.304069 8.888478 5.974164 17 C 6.016661 8.029646 2.305341 7.756306 7.332722 18 C 5.229317 7.356197 1.377481 6.858898 6.534019 19 C 8.234073 10.375691 6.482780 1.162331 9.088848 20 C 5.617022 7.854544 2.461082 5.390125 6.837878 21 C 6.532477 8.786110 3.730598 4.829832 7.710056 22 C 7.256495 9.507034 4.874952 3.508159 8.325470 23 C 7.178989 9.386480 5.085957 2.591289 8.153340 24 C 6.353612 8.517325 4.248167 3.509500 7.328919 25 C 5.520182 7.712428 2.867506 4.831652 6.630021 26 C 4.026891 4.366231 4.423737 11.341227 4.654984 27 C 4.401360 4.470752 5.181132 11.509708 4.777733 28 C 5.487556 5.048501 6.530434 12.823736 5.627067 29 C 6.179147 5.509480 7.204391 13.913096 6.302353 30 C 5.919156 5.420655 6.684939 13.783883 6.209284 31 C 4.911709 4.869174 5.359638 12.563989 5.435411 32 H 2.099964 2.150013 6.343745 9.637451 1.081812 33 H 3.230455 2.148390 6.153131 12.272732 3.145201 34 H 3.239205 5.016520 1.915227 8.159878 4.374944 35 H 5.082500 6.127468 3.320759 10.942017 6.139298 36 H 6.885769 8.919585 3.349169 7.712392 8.186264 37 H 6.903005 9.112906 4.071763 5.633645 8.106087 38 H 8.089195 10.321458 5.833796 3.489794 9.127085 39 H 6.612134 8.660307 4.888196 3.492683 7.465596 40 H 5.106358 7.190783 2.519942 5.646309 6.192297 41 H 4.190398 4.534431 4.924464 10.702243 4.578453 42 H 7.126985 6.235595 8.277836 14.915007 7.128074 43 H 6.715599 6.093716 7.445779 14.696237 6.979252 44 H 3.257743 3.958137 4.082524 10.968935 4.115929 45 H 2.515384 4.185041 2.759195 9.212351 3.745357 46 H 5.631206 6.950427 2.986331 9.629682 6.655981 47 H 6.631672 7.912927 3.468294 10.537645 7.735493 48 H 6.078902 6.931774 4.176431 11.319063 6.977633 11 12 13 14 15 11 C 0.000000 12 C 2.521871 0.000000 13 C 3.376542 1.552397 0.000000 14 C 4.787703 2.542295 1.564006 0.000000 15 C 5.880986 3.914509 2.559521 1.532902 0.000000 16 C 5.443590 2.965454 2.519293 1.503169 2.479274 17 C 7.205453 4.782389 4.812475 3.912269 4.669827 18 C 6.664823 4.379516 4.265425 3.667799 4.343457 19 C 10.365988 8.961026 8.922405 8.914773 9.256524 20 C 7.379211 5.359541 5.278033 4.930211 5.474256 21 C 8.372929 6.405176 6.524648 6.142683 6.763635 22 C 9.251386 7.484119 7.590634 7.340283 7.878861 23 C 9.248103 7.672084 7.623007 7.538119 7.927630 24 C 8.357996 6.825606 6.590682 6.593847 6.867437 25 C 7.381014 5.626835 5.335149 5.232168 5.557860 26 C 3.298514 2.514215 1.523578 2.534635 2.995327 27 C 3.715543 3.581479 2.532379 3.619860 3.661988 28 C 4.379194 4.721706 3.806811 4.767106 4.655396 29 C 4.687713 5.080768 4.350507 5.121817 5.094902 30 C 4.358259 4.392346 3.848281 4.420287 4.636209 31 C 3.667636 3.108358 2.562043 3.123455 3.614983 32 H 3.129842 4.455190 5.212029 6.625422 7.624772 33 H 1.081178 2.857384 3.579658 4.861536 5.901363 34 H 4.378967 2.657121 1.921961 2.475972 3.068858 35 H 4.904643 2.737497 2.167647 1.093602 2.154213 36 H 8.124704 5.740385 5.871774 4.948579 5.669389 37 H 8.619676 6.560804 6.817914 6.309389 7.041059 38 H 10.091673 8.347246 8.553582 8.271847 8.857521 39 H 8.604042 7.281125 6.931226 7.069761 7.210096 40 H 6.826550 5.136103 4.615977 4.607005 4.786418 41 H 4.003457 3.821816 2.723782 3.860114 3.813780 42 H 5.520010 6.128683 5.434352 6.172798 6.059310 43 H 5.007386 5.073219 4.697540 5.095315 5.349520 44 H 2.723465 1.091316 2.188169 2.813052 4.223481 45 H 3.300826 1.091453 2.176489 2.731045 4.174187 46 H 6.060772 4.218439 2.781333 2.167862 1.092443 47 H 6.834326 4.708121 3.511275 2.170684 1.092973 48 H 5.862045 4.237242 2.826584 2.173382 1.092752 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735481 6.607680 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719643 3.026248 2.501490 3.716135 1.402241 22 C 5.975442 4.403590 3.772378 2.451178 2.423296 23 C 6.322856 5.203690 4.267625 1.428958 2.798838 24 C 5.540658 4.941972 3.762319 2.451604 2.423591 25 C 4.157491 3.762153 2.485095 3.717191 1.401621 26 C 3.860761 6.240898 5.750920 10.286361 6.758525 27 C 4.869058 7.231765 6.548128 10.520068 7.364667 28 C 6.123422 8.524276 7.900750 11.855017 8.744369 29 C 6.573608 8.983661 8.547366 12.904730 9.541985 30 C 5.868580 8.213061 7.959340 12.724440 9.089801 31 C 4.527046 6.851256 6.606908 11.483763 7.761478 32 H 6.758532 7.930710 7.043817 8.882586 7.136756 33 H 5.722538 7.619956 7.213237 11.281427 8.075556 34 H 2.430956 4.179085 3.163855 7.097580 3.775252 35 H 2.118737 4.261010 4.330079 9.797715 5.699552 36 H 3.489918 1.080586 2.214890 6.603706 2.938923 37 H 4.826183 2.738212 2.728270 4.581822 2.162382 38 H 6.863467 5.067062 4.646696 2.673227 3.406842 39 H 6.182877 5.881432 4.632026 2.674418 3.407154 40 H 3.778455 4.032852 2.685236 4.591848 2.151397 41 H 4.886263 7.128788 6.269240 9.755597 6.899044 42 H 7.638088 10.050612 9.624048 13.922547 10.612538 43 H 6.513909 8.773874 8.661447 13.618661 9.866635 44 H 3.379838 5.135992 5.003892 9.876000 6.124074 45 H 2.551910 3.918829 3.530724 8.121776 4.475396 46 H 2.763980 4.793459 4.183917 8.566037 5.079269 47 H 2.689684 4.480811 4.392786 9.428152 5.578144 48 H 3.434282 5.703987 5.399764 10.234438 6.521948 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788973 2.426822 1.400863 0.000000 25 C 2.414528 2.788912 2.410298 1.385655 0.000000 26 C 8.032237 9.073187 9.026366 7.917277 6.706591 27 C 8.697544 9.605091 9.358693 8.136150 7.051338 28 C 10.080338 10.988203 10.717687 9.473462 8.413029 29 C 10.841514 11.849032 11.704906 10.515445 9.373695 30 C 10.323869 11.431260 11.449933 10.355116 9.124470 31 C 8.970070 10.101215 10.181088 9.138492 7.876143 32 H 7.917211 8.365066 8.089109 7.319540 6.812197 33 H 9.096702 10.059781 10.113531 9.206240 8.149373 34 H 5.106732 6.000201 5.844636 4.726422 3.533596 35 H 6.800750 8.070074 8.397956 7.541055 6.166348 36 H 2.928523 4.248987 5.272020 5.286243 4.290056 37 H 1.085087 2.132822 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158354 3.409019 3.873519 39 H 3.873717 3.409324 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394010 2.142933 1.084233 41 H 8.249593 9.042492 8.664807 7.390228 6.406725 42 H 11.918926 12.915454 12.742524 11.532546 10.412705 43 H 11.054203 12.213802 12.315565 11.266718 10.003456 44 H 7.090839 8.248135 8.557967 7.779333 6.543243 45 H 5.418939 6.518594 6.814157 6.092901 4.902416 46 H 6.434524 7.421080 7.300053 6.144432 4.914841 47 H 6.773559 7.929208 8.084592 7.121568 5.810529 48 H 7.826558 8.928641 8.928148 7.816268 6.534866 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395957 2.380279 2.723385 2.395500 1.384939 32 H 5.626307 5.611795 6.434416 7.199634 7.211707 33 H 3.139104 3.651142 4.059762 4.058455 3.593013 34 H 3.193686 3.609097 4.993778 5.875527 5.632161 35 H 2.761126 4.038796 4.995883 5.052049 4.099010 36 H 7.294957 8.307920 9.595262 10.023948 9.208581 37 H 8.336512 9.142928 10.512569 11.159983 10.517919 38 H 10.052513 10.629910 12.015169 12.846561 12.382693 39 H 8.139615 8.173586 9.456800 10.591383 10.572997 40 H 5.885310 6.113587 7.452950 8.462803 8.305601 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411441 3.870182 3.380227 2.164331 1.084430 44 H 2.738362 3.986807 4.924685 4.980569 4.046575 45 H 3.459716 4.486824 5.711445 6.134234 5.429873 46 H 3.321293 3.651949 4.734083 5.439962 5.222890 47 H 4.004648 4.723699 5.636634 5.958201 5.404407 48 H 2.663041 3.187351 3.924804 4.234178 3.847355 31 32 33 34 35 31 C 0.000000 32 H 6.474734 0.000000 33 H 3.096644 4.161173 0.000000 34 H 4.431782 5.006262 4.955063 0.000000 35 H 2.827929 7.117711 4.774110 3.479571 0.000000 36 H 7.848876 8.734541 8.544509 5.221369 5.204332 37 H 9.140920 8.379600 9.278405 5.636642 6.814499 38 H 11.036697 9.124224 10.903805 7.024758 8.939318 39 H 9.433606 7.367313 9.477131 5.013457 8.079083 40 H 7.116507 6.442535 7.556004 2.745186 5.623870 41 H 3.368759 5.269153 4.209922 3.169421 4.519594 42 H 3.389588 7.981355 4.825469 6.929592 6.059130 43 H 2.135596 8.002023 4.102812 6.553202 4.570973 44 H 2.802976 5.152989 2.684234 3.639716 2.561259 45 H 4.102922 4.594126 3.789909 2.552692 3.023438 46 H 4.246935 7.399131 6.235515 2.645290 3.062039 47 H 4.425976 8.583116 6.822672 3.878723 2.513591 48 H 3.064515 7.871959 5.722043 3.742020 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306251 0.000000 38 H 4.708682 2.457354 0.000000 39 H 6.300842 4.958543 4.304358 0.000000 40 H 4.762374 4.299319 4.957738 2.473262 0.000000 41 H 8.205808 8.805890 10.089058 7.325682 5.423868 42 H 11.086977 12.243164 13.918252 11.567081 9.481701 43 H 9.720078 11.164934 13.133939 11.536932 9.226445 44 H 6.026925 7.105273 9.057697 8.292743 6.097819 45 H 4.824236 5.524282 7.339392 6.662788 4.587187 46 H 5.804913 6.869987 8.446142 6.371965 4.036480 47 H 5.371507 6.958583 8.857954 7.541242 5.154865 48 H 6.700668 8.106393 9.918055 8.081842 5.697021 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953018 2.522813 0.000000 44 H 4.472757 5.980395 4.525143 0.000000 45 H 4.562840 7.193157 6.080594 1.772827 0.000000 46 H 3.490854 6.395502 6.058336 4.762404 4.401565 47 H 4.892013 6.872577 5.984582 4.908073 4.821360 48 H 3.550090 5.131430 4.545191 4.413757 4.734835 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305668 0.0724291 0.0656209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9871259448 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= 0.000028 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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 126. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2218 1097. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 126. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2207 1156. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 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 -0.000000095 0.000000138 -0.000000299 2 9 0.000000258 0.000000686 0.000000419 3 9 0.000000133 0.000000833 0.000000160 4 8 -0.000000028 0.000000136 0.000000121 5 7 0.000000562 0.000000009 0.000000482 6 7 0.000000012 -0.000000167 0.000000359 7 7 0.000000442 0.000000034 0.000000704 8 7 -0.000000213 -0.000000100 -0.000000116 9 7 -0.000000406 -0.000001520 -0.000000757 10 6 0.000000290 -0.000000341 0.000000783 11 6 0.000000126 0.000000064 0.000000689 12 6 0.000000012 0.000000189 0.000000428 13 6 -0.000000009 0.000000152 0.000000050 14 6 -0.000000039 0.000000446 -0.000000034 15 6 -0.000000071 0.000000501 -0.000000309 16 6 0.000000056 0.000000045 -0.000000003 17 6 -0.000000110 -0.000000355 -0.000000102 18 6 0.000000069 -0.000000249 -0.000000653 19 6 -0.000000444 -0.000001259 -0.000000739 20 6 -0.000000172 -0.000000617 -0.000000393 21 6 -0.000000195 -0.000000842 -0.000000341 22 6 -0.000000319 -0.000001061 -0.000000480 23 6 -0.000000262 -0.000001076 -0.000000688 24 6 -0.000000261 -0.000000832 -0.000000496 25 6 -0.000000281 -0.000000566 -0.000000467 26 6 0.000000065 0.000000557 0.000000213 27 6 0.000000020 0.000000615 0.000000198 28 6 0.000000215 0.000000766 0.000000270 29 6 0.000000165 0.000001029 0.000000346 30 6 0.000000202 0.000000989 0.000000424 31 6 0.000000276 0.000000645 0.000000456 32 1 0.000000321 -0.000000423 0.000000657 33 1 0.000000391 0.000000295 0.000000750 34 1 -0.000000019 0.000000005 -0.000000201 35 1 0.000000040 0.000000427 0.000000068 36 1 -0.000000229 -0.000000381 -0.000000247 37 1 -0.000000219 -0.000000841 -0.000000330 38 1 -0.000000303 -0.000001257 -0.000000518 39 1 -0.000000337 -0.000000805 -0.000000650 40 1 -0.000000219 -0.000000392 -0.000000428 41 1 0.000000045 0.000000421 0.000000011 42 1 0.000000243 0.000001193 0.000000407 43 1 0.000000300 0.000001112 0.000000527 44 1 0.000000229 0.000000222 0.000000498 45 1 0.000000183 -0.000000108 0.000000207 46 1 -0.000000190 0.000000399 -0.000000387 47 1 -0.000000158 0.000000571 -0.000000388 48 1 -0.000000077 0.000000710 -0.000000201 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001520 RMS 0.000000483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000184 RMS 0.000000050 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= 6.37D-12 DEPred=-1.49D-11 R=-4.26D-01 Trust test=-4.26D-01 RLast= 8.19D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 Eigenvalues --- 0.00208 0.00314 0.00342 0.00420 0.00693 Eigenvalues --- 0.00849 0.00956 0.01331 0.01483 0.01655 Eigenvalues --- 0.01805 0.01915 0.02037 0.02072 0.02078 Eigenvalues --- 0.02139 0.02150 0.02169 0.02184 0.02194 Eigenvalues --- 0.02203 0.02211 0.02219 0.02236 0.02242 Eigenvalues --- 0.02261 0.02269 0.02286 0.02295 0.02405 Eigenvalues --- 0.02449 0.02500 0.03199 0.04546 0.04780 Eigenvalues --- 0.04888 0.05064 0.05448 0.05546 0.05598 Eigenvalues --- 0.05845 0.05929 0.06537 0.06701 0.07449 Eigenvalues --- 0.07472 0.08510 0.08659 0.09840 0.12720 Eigenvalues --- 0.14921 0.15364 0.15819 0.15903 0.15961 Eigenvalues --- 0.15993 0.16001 0.16002 0.16010 0.16019 Eigenvalues --- 0.16028 0.16098 0.16137 0.16943 0.18126 Eigenvalues --- 0.19091 0.19489 0.20764 0.21668 0.22109 Eigenvalues --- 0.22191 0.22859 0.23070 0.23505 0.23795 Eigenvalues --- 0.24234 0.24562 0.24804 0.24900 0.25010 Eigenvalues --- 0.25114 0.25378 0.25755 0.26233 0.26706 Eigenvalues --- 0.27493 0.28591 0.29548 0.29970 0.30756 Eigenvalues --- 0.32719 0.33564 0.34462 0.34500 0.34552 Eigenvalues --- 0.34685 0.34731 0.34786 0.35066 0.35349 Eigenvalues --- 0.35419 0.35446 0.35482 0.35496 0.35556 Eigenvalues --- 0.35679 0.35915 0.35996 0.36440 0.37006 Eigenvalues --- 0.39749 0.40964 0.41539 0.42242 0.42531 Eigenvalues --- 0.42975 0.44035 0.45490 0.45689 0.46795 Eigenvalues --- 0.46915 0.46964 0.47452 0.47718 0.47839 Eigenvalues --- 0.48076 0.48761 0.49269 0.51544 0.51823 Eigenvalues --- 0.52971 0.54203 0.54352 0.56791 0.59576 Eigenvalues --- 0.62415 0.68012 1.26607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-4.55049440D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08477195D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002560 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 -0.00000 0.00000 -0.00000 -0.00000 3.27903 R2 3.23777 0.00000 0.00000 0.00000 0.00000 3.23777 R3 2.55707 -0.00000 0.00000 -0.00000 -0.00000 2.55707 R4 2.53667 0.00000 0.00000 -0.00000 -0.00000 2.53667 R5 2.64916 -0.00000 0.00000 0.00000 0.00000 2.64916 R6 1.84578 -0.00000 0.00000 -0.00000 -0.00000 1.84578 R7 2.54818 -0.00000 0.00000 -0.00000 -0.00000 2.54818 R8 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R9 2.72919 0.00000 0.00000 0.00000 0.00000 2.72919 R10 2.49586 -0.00000 0.00000 0.00000 0.00000 2.49586 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49618 0.00000 0.00000 0.00000 0.00000 2.49618 R13 2.46433 -0.00000 0.00000 0.00000 0.00000 2.46433 R14 2.60306 -0.00000 0.00000 -0.00000 -0.00000 2.60306 R15 2.19649 0.00000 0.00000 0.00000 0.00000 2.19649 R16 2.04433 0.00000 0.00000 0.00000 0.00000 2.04433 R17 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R18 2.93360 0.00000 0.00000 0.00000 0.00000 2.93361 R19 2.06229 -0.00000 0.00000 -0.00000 -0.00000 2.06229 R20 2.06255 -0.00000 0.00000 -0.00000 -0.00000 2.06255 R21 2.95554 -0.00000 0.00000 -0.00000 -0.00000 2.95554 R22 2.87914 -0.00000 0.00000 -0.00000 -0.00000 2.87914 R23 2.89676 0.00000 0.00000 0.00000 0.00000 2.89676 R24 2.84058 -0.00000 0.00000 0.00000 0.00000 2.84058 R25 2.06661 -0.00000 0.00000 0.00000 0.00000 2.06661 R26 2.06442 -0.00000 0.00000 -0.00000 -0.00000 2.06442 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06500 -0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59094 0.00000 0.00000 0.00000 0.00000 2.59095 R30 2.04201 0.00000 0.00000 0.00000 0.00000 2.04201 R31 2.77577 0.00000 0.00000 0.00000 0.00000 2.77577 R32 2.70034 -0.00000 0.00000 -0.00000 -0.00000 2.70034 R33 2.64985 0.00000 0.00000 0.00000 0.00000 2.64985 R34 2.64868 -0.00000 0.00000 -0.00000 -0.00000 2.64868 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05052 0.00000 0.00000 -0.00000 -0.00000 2.05052 R37 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R38 2.04967 0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64725 -0.00000 0.00000 -0.00000 -0.00000 2.64725 R40 2.61851 -0.00000 0.00000 0.00000 0.00000 2.61851 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 2.63625 -0.00000 0.00000 -0.00000 -0.00000 2.63625 R44 2.63798 -0.00000 0.00000 -0.00000 -0.00000 2.63798 R45 2.61936 0.00000 0.00000 -0.00000 -0.00000 2.61936 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61876 0.00000 0.00000 0.00000 0.00000 2.61876 R48 2.62818 0.00000 0.00000 -0.00000 -0.00000 2.62818 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61715 0.00000 0.00000 0.00000 0.00000 2.61715 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56465 -0.00000 0.00000 -0.00000 -0.00000 1.56465 A2 1.85758 0.00000 0.00000 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D103 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D104 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D105 -0.01260 0.00000 0.00000 0.00000 0.00000 -0.01260 D106 3.12606 0.00000 0.00000 0.00000 0.00000 3.12606 D107 -3.13848 0.00000 0.00000 -0.00000 -0.00000 -3.13848 D108 0.00019 0.00000 0.00000 -0.00000 -0.00000 0.00019 D109 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D110 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D111 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D112 -3.14090 -0.00000 0.00000 -0.00000 -0.00000 -3.14090 D113 -3.14117 -0.00000 0.00000 -0.00000 -0.00000 -3.14117 D114 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D115 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D116 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D117 0.00007 -0.00000 0.00000 -0.00000 -0.00000 0.00007 D118 -3.14079 -0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D120 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D121 3.13842 0.00000 0.00000 0.00000 0.00000 3.13842 D122 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D123 -0.00389 -0.00000 0.00000 0.00000 0.00000 -0.00389 D124 3.14058 -0.00000 0.00000 -0.00000 -0.00000 3.14058 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 0.000026 0.000004 NO Predicted change in Energy=-1.576193D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963928 7.975237 6.692539 2 9 0 -2.001262 10.812195 2.800646 3 9 0 2.380788 9.369810 -0.041611 4 8 0 1.081695 8.427957 4.472778 5 7 0 1.113062 11.199952 5.092889 6 7 0 2.115473 10.928007 5.952832 7 7 0 2.702494 12.609292 4.559575 8 7 0 -0.488440 7.381189 6.490048 9 7 0 3.763518 4.213862 11.973991 10 6 0 3.041951 11.797876 5.593181 11 6 0 1.480431 12.199213 4.271079 12 6 0 -0.110829 10.433500 5.113687 13 6 0 -0.055747 9.193711 4.181044 14 6 0 -1.351871 8.340594 4.376922 15 6 0 -1.362350 7.116076 3.454841 16 6 0 -1.474213 7.892842 5.806631 17 6 0 -2.183559 7.277739 8.049044 18 6 0 -0.863939 7.032998 7.768804 19 6 0 2.979739 4.694529 11.262892 20 6 0 0.123598 6.439555 8.679948 21 6 0 -0.114773 6.363651 10.059695 22 6 0 0.815693 5.790161 10.909670 23 6 0 2.015252 5.284742 10.389202 24 6 0 2.268877 5.362431 9.013682 25 6 0 1.328764 5.935263 8.172202 26 6 0 0.065414 9.648017 2.731832 27 6 0 1.181926 9.294128 1.974003 28 6 0 1.294465 9.726221 0.661786 29 6 0 0.328216 10.510800 0.052514 30 6 0 -0.790364 10.871020 0.796338 31 6 0 -0.900857 10.438656 2.107409 32 1 0 3.995472 11.851806 6.101321 33 1 0 0.834197 12.593225 3.499014 34 1 0 0.907117 7.988422 5.327388 35 1 0 -2.211777 8.973382 4.140054 36 1 0 -2.733602 7.070145 8.955699 37 1 0 -1.028476 6.771456 10.479522 38 1 0 0.624280 5.738273 11.976021 39 1 0 3.197556 4.971619 8.611799 40 1 0 1.519906 5.989493 7.106329 41 1 0 1.956952 8.682330 2.418510 42 1 0 0.450733 10.829926 -0.976326 43 1 0 -1.578966 11.482782 0.372261 44 1 0 -0.940222 11.085498 4.834443 45 1 0 -0.254944 10.108841 6.145722 46 1 0 -0.479321 6.499204 3.636943 47 1 0 -2.254900 6.511469 3.634827 48 1 0 -1.362590 7.423913 2.406346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911403 0.000000 3 F 8.709742 5.418604 0.000000 4 O 4.636740 4.240900 4.791079 0.000000 5 N 5.438705 3.886353 5.596395 2.840683 0.000000 6 N 5.921683 5.186250 6.199332 3.083749 1.348438 7 N 7.624457 5.333733 5.636369 4.485319 2.190196 8 N 2.553808 5.260429 7.406056 2.762323 4.370333 9 N 9.343459 12.685462 13.148021 9.012158 10.157753 10 C 7.203592 5.848403 6.171185 4.056385 2.080486 11 C 6.592251 4.025938 5.235977 3.797637 1.344936 12 C 4.083627 3.011196 5.823804 2.419728 1.444226 13 C 4.031104 2.882710 4.878374 1.401878 2.494510 14 C 2.845047 3.002527 5.874986 2.437019 3.842451 15 C 3.712936 3.807555 5.596032 2.954756 5.048654 16 C 1.735187 4.223310 7.158520 2.932265 4.259154 17 C 1.713355 6.330189 9.522013 4.977406 5.915261 18 C 2.540889 6.344953 8.774482 4.073720 5.332219 19 C 8.184030 11.569175 12.247807 7.977889 9.158272 20 C 3.980067 7.628971 9.473484 4.750998 6.042137 21 C 4.696024 8.720216 10.830568 6.075075 7.040351 22 C 6.069949 9.945467 11.627294 6.961487 7.949164 23 C 6.759906 10.211332 11.208178 6.764275 7.990907 24 C 6.292592 9.302463 9.903027 5.605949 7.126372 25 C 4.977760 7.982928 8.964909 4.467696 6.102921 26 C 5.259496 2.373014 3.623582 2.356324 3.013413 27 C 6.418112 3.622230 2.346423 2.646540 3.655729 28 C 7.587478 4.076257 1.342347 4.031676 4.673271 29 C 7.833085 3.615181 2.350270 4.944157 5.147454 30 C 6.919185 2.342432 3.607214 4.794723 4.710793 31 C 5.598938 1.353145 4.065700 3.683530 3.680832 32 H 7.988152 6.923587 6.819320 4.781735 3.122521 33 H 6.778655 3.420470 5.031737 4.284732 2.135278 34 H 4.104729 4.776692 5.736383 0.976743 3.226659 35 H 2.842042 2.284636 6.223756 3.354870 4.113400 36 H 2.448293 7.240438 10.601747 6.041253 6.839111 37 H 4.419989 8.731495 11.360843 6.578586 7.294764 38 H 6.767159 10.808592 12.676627 7.983877 8.800361 39 H 7.118228 9.742152 9.741289 5.792637 7.451173 40 H 4.921298 7.361792 7.953660 3.615761 5.600745 41 H 6.556094 4.511077 2.589297 2.247398 3.768670 42 H 8.866828 4.503122 2.594368 5.988346 6.116450 43 H 7.359817 2.554423 4.507282 5.764140 5.441630 44 H 4.149895 2.310158 6.143989 3.358791 2.072647 45 H 3.491399 3.838471 6.765822 2.722263 2.042161 46 H 4.205783 4.649471 5.472876 2.618297 5.172281 47 H 3.463371 4.388215 6.570839 3.938014 5.954073 48 H 4.608654 3.470422 4.877693 3.354516 5.254031 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432706 6.421982 0.000000 9 N 9.167888 11.250893 7.627893 0.000000 10 C 1.320751 1.357191 5.724959 9.937438 0.000000 11 C 2.201712 1.320922 5.658059 11.327541 2.085035 12 C 2.430045 3.599430 3.369505 10.037841 3.468639 13 C 3.295635 4.406515 2.967147 10.005784 4.286204 14 C 4.604418 5.890078 2.476140 10.045526 5.721692 15 C 5.732890 6.922342 3.169619 10.357283 6.774188 16 C 4.703132 6.422222 1.304069 8.888479 5.974160 17 C 6.016663 8.029655 2.305341 7.756307 7.332725 18 C 5.229316 7.356198 1.377481 6.858899 6.534017 19 C 8.234072 10.375683 6.482781 1.162331 9.088841 20 C 5.617021 7.854542 2.461083 5.390125 6.837874 21 C 6.532508 8.786145 3.730602 4.829831 7.710088 22 C 7.256523 9.507064 4.874955 3.508159 8.325498 23 C 7.178988 9.386474 5.085958 2.591288 8.153333 24 C 6.353580 8.517282 4.248165 3.509501 7.328876 25 C 5.520146 7.712384 2.867503 4.831652 6.629977 26 C 4.026904 4.366233 4.423737 11.341231 4.654996 27 C 4.401380 4.470752 5.181131 11.509713 4.777750 28 C 5.487577 5.048505 6.530433 12.823740 5.627088 29 C 6.179166 5.509488 7.204390 13.913100 6.302373 30 C 5.919169 5.420664 6.684939 13.783887 6.209300 31 C 4.911719 4.869180 5.359638 12.563993 5.435423 32 H 2.099964 2.150013 6.343736 9.637440 1.081812 33 H 3.230455 2.148390 6.153127 12.272729 3.145201 34 H 3.239208 5.016508 1.915226 8.159882 4.374941 35 H 5.082500 6.127471 3.320759 10.942018 6.139300 36 H 6.885771 8.919597 3.349169 7.712394 8.186268 37 H 6.903061 9.112971 4.071770 5.633644 8.106146 38 H 8.089240 10.321509 5.833800 3.489793 9.127134 39 H 6.612078 8.660234 4.888193 3.492685 7.465524 40 H 5.106288 7.190703 2.519936 5.646309 6.192217 41 H 4.190421 4.534427 4.924463 10.702248 4.578470 42 H 7.127005 6.235605 8.277836 14.915011 7.128097 43 H 6.715610 6.093729 7.445780 14.696241 6.979267 44 H 3.257739 3.958141 4.082529 10.968943 4.115929 45 H 2.515376 4.185040 2.759197 9.212359 3.745352 46 H 5.631216 6.950422 2.986333 9.629686 6.655986 47 H 6.631675 7.912924 3.468297 10.537648 7.735495 48 H 6.078911 6.931772 4.176433 11.319067 6.977640 11 12 13 14 15 11 C 0.000000 12 C 2.521872 0.000000 13 C 3.376536 1.552397 0.000000 14 C 4.787700 2.542295 1.564005 0.000000 15 C 5.880980 3.914509 2.559521 1.532902 0.000000 16 C 5.443590 2.965457 2.519293 1.503169 2.479273 17 C 7.205466 4.782401 4.812479 3.912269 4.669821 18 C 6.664828 4.379525 4.265428 3.667799 4.343454 19 C 10.365985 8.961033 8.922409 8.914775 9.256527 20 C 7.379213 5.359550 5.278037 4.930212 5.474256 21 C 8.372964 6.405207 6.524665 6.142688 6.763630 22 C 9.251416 7.484147 7.590649 7.340288 7.878857 23 C 9.248101 7.672092 7.623011 7.538120 7.927632 24 C 8.357961 6.825592 6.590673 6.593846 6.867445 25 C 7.380978 5.626818 5.335137 5.232166 5.557869 26 C 3.298508 2.514215 1.523577 2.534634 2.995325 27 C 3.715532 3.581480 2.532380 3.619858 3.661985 28 C 4.379185 4.721707 3.806811 4.767105 4.655392 29 C 4.687710 5.080768 4.350507 5.121815 5.094899 30 C 4.358260 4.392345 3.848281 4.420286 4.636206 31 C 3.667637 3.108356 2.562043 3.123454 3.614981 32 H 3.129842 4.455190 5.212035 6.625423 7.624779 33 H 1.081178 2.857386 3.579646 4.861531 5.901350 34 H 4.378954 2.657121 1.921960 2.475972 3.068860 35 H 4.904645 2.737497 2.167646 1.093602 2.154212 36 H 8.124721 5.740397 5.871778 4.948578 5.669382 37 H 8.619740 6.560856 6.817943 6.309398 7.041049 38 H 10.091723 8.347285 8.553605 8.271853 8.857514 39 H 8.603981 7.281095 6.931207 7.069757 7.210108 40 H 6.826479 5.136061 4.615949 4.606999 4.786435 41 H 4.003443 3.821819 2.723783 3.860113 3.813778 42 H 5.520007 6.128683 5.434352 6.172796 6.059306 43 H 5.007391 5.073218 4.697539 5.095314 5.349518 44 H 2.723472 1.091316 2.188170 2.813055 4.223483 45 H 3.300828 1.091452 2.176489 2.731043 4.174186 46 H 6.060763 4.218441 2.781335 2.167862 1.092443 47 H 6.834321 4.708121 3.511275 2.170683 1.092973 48 H 5.862038 4.237242 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735482 6.607681 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719646 3.026244 2.501491 3.716134 1.402242 22 C 5.975445 4.403587 3.772379 2.451178 2.423296 23 C 6.322856 5.203691 4.267626 1.428957 2.798839 24 C 5.540657 4.941975 3.762320 2.451604 2.423591 25 C 4.157489 3.762157 2.485095 3.717191 1.401621 26 C 3.860761 6.240900 5.750922 10.286365 6.758528 27 C 4.869057 7.231766 6.548129 10.520071 7.364669 28 C 6.123420 8.524276 7.900750 11.855021 8.744371 29 C 6.573607 8.983662 8.547366 12.904734 9.541988 30 C 5.868580 8.213063 7.959341 12.724444 9.089803 31 C 4.527046 6.851259 6.606910 11.483766 7.761481 32 H 6.758527 7.930708 7.043811 8.882575 7.136749 33 H 5.722539 7.619975 7.213244 11.281425 8.075561 34 H 2.430955 4.179086 3.163856 7.097584 3.775255 35 H 2.118737 4.261009 4.330079 9.797716 5.699552 36 H 3.489918 1.080586 2.214891 6.603708 2.938924 37 H 4.826189 2.738204 2.728272 4.581821 2.162382 38 H 6.863470 5.067057 4.646696 2.673227 3.406842 39 H 6.182875 5.881436 4.632027 2.674419 3.407154 40 H 3.778452 4.032859 2.685236 4.591847 2.151397 41 H 4.886261 7.128788 6.269240 9.755601 6.899046 42 H 7.638087 10.050613 9.624049 13.922550 10.612540 43 H 6.513910 8.773877 8.661449 13.618664 9.866637 44 H 3.379845 5.136008 5.003903 9.876008 6.124084 45 H 2.551911 3.918843 3.530734 8.121784 4.475406 46 H 2.763979 4.793451 4.183914 8.566040 5.079269 47 H 2.689683 4.480800 4.392782 9.428154 5.578143 48 H 3.434282 5.703981 5.399762 10.234441 6.521948 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426822 1.400862 0.000000 25 C 2.414528 2.788912 2.410298 1.385655 0.000000 26 C 8.032253 9.073202 9.026370 7.917268 6.706580 27 C 8.697559 9.605105 9.358696 8.136141 7.051326 28 C 10.080353 10.988216 10.717690 9.473453 8.413018 29 C 10.841529 11.849046 11.704909 10.515436 9.373684 30 C 10.323884 11.431274 11.449936 10.355108 9.124460 31 C 8.970086 10.101229 10.181091 9.138484 7.876133 32 H 7.917239 8.365091 8.089099 7.319492 6.812148 33 H 9.096739 10.059813 10.113531 9.206207 8.149339 34 H 5.106747 6.000215 5.844640 4.726413 3.533584 35 H 6.800755 8.070078 8.397958 7.541053 6.166345 36 H 2.928516 4.248983 5.272022 5.286250 4.290063 37 H 1.085087 2.132821 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158354 3.409018 3.873519 39 H 3.873716 3.409325 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394009 2.142933 1.084233 41 H 8.249607 9.042505 8.664810 7.390218 6.406713 42 H 11.918941 12.915468 12.742527 11.532537 10.412695 43 H 11.054218 12.213816 12.315568 11.266710 10.003446 44 H 7.090872 8.248164 8.557976 7.779322 6.543229 45 H 5.418974 6.518624 6.814166 6.092887 4.902398 46 H 6.434517 7.421075 7.300056 6.144442 4.914852 47 H 6.773546 7.929197 8.084593 7.121582 5.810545 48 H 7.826555 8.928638 8.928151 7.816275 6.534873 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395956 2.380279 2.723385 2.395500 1.384939 32 H 5.626322 5.611819 6.434445 7.199661 7.211728 33 H 3.139084 3.651112 4.059732 4.058432 3.593000 34 H 3.193685 3.609096 4.993778 5.875526 5.632160 35 H 2.761126 4.038796 4.995883 5.052049 4.099010 36 H 7.294959 8.307921 9.595262 10.023949 9.208583 37 H 8.336539 9.142953 10.512593 11.160009 10.517945 38 H 10.052535 10.629931 12.015190 12.846583 12.382715 39 H 8.139596 8.173566 9.456781 10.591364 10.572978 40 H 5.885284 6.113560 7.452925 8.462780 8.305579 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411440 3.870182 3.380227 2.164331 1.084429 44 H 2.738363 3.986808 4.924685 4.980568 4.046573 45 H 3.459715 4.486824 5.711446 6.134234 5.429871 46 H 3.321292 3.651946 4.734080 5.439959 5.222888 47 H 4.004646 4.723696 5.636630 5.958197 5.404403 48 H 2.663039 3.187348 3.924799 4.234173 3.847351 31 32 33 34 35 31 C 0.000000 32 H 6.474748 0.000000 33 H 3.096635 4.161173 0.000000 34 H 4.431781 5.006261 4.955046 0.000000 35 H 2.827930 7.117712 4.774113 3.479570 0.000000 36 H 7.848879 8.734540 8.544532 5.221371 5.204330 37 H 9.140947 8.379657 9.278471 5.636667 6.814508 38 H 11.036718 9.124271 10.903856 7.024777 8.939325 39 H 9.433588 7.367234 9.477073 5.013439 8.079078 40 H 7.116484 6.442451 7.555937 2.745152 5.623863 41 H 3.368759 5.269178 4.209890 3.169421 4.519594 42 H 3.389588 7.981385 4.825447 6.929591 6.059130 43 H 2.135596 8.002042 4.102807 6.553201 4.570974 44 H 2.802975 5.152988 2.684246 3.639717 2.561262 45 H 4.102920 4.594120 3.789915 2.552692 3.023435 46 H 4.246934 7.399140 6.235499 2.645294 3.062039 47 H 4.425973 8.583120 6.822663 3.878725 2.513589 48 H 3.064512 7.871970 5.722027 3.742022 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306232 0.000000 38 H 4.708673 2.457352 0.000000 39 H 6.300851 4.958543 4.304358 0.000000 40 H 4.762385 4.299319 4.957738 2.473261 0.000000 41 H 8.205808 8.805915 10.089079 7.325661 5.423839 42 H 11.086977 12.243189 13.918273 11.567062 9.481678 43 H 9.720081 11.164961 13.133961 11.536915 9.226424 44 H 6.026942 7.105326 9.057738 8.292716 6.097783 45 H 4.824251 5.524338 7.339434 6.662758 4.587144 46 H 5.804905 6.869976 8.446134 6.371981 4.036502 47 H 5.371495 6.958560 8.857936 7.541265 5.154896 48 H 6.700661 8.106387 9.918051 8.081852 5.697034 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953017 2.522812 0.000000 44 H 4.472759 5.980394 4.525141 0.000000 45 H 4.562842 7.193157 6.080592 1.772827 0.000000 46 H 3.490852 6.395498 6.058334 4.762408 4.401567 47 H 4.892010 6.872572 5.984578 4.908075 4.821359 48 H 3.550088 5.131425 4.545188 4.413758 4.734834 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305668 0.0724291 0.0656209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9869489759 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= -0.000029 -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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3455. Iteration 1 A*A^-1 deviation from orthogonality is 4.49D-15 for 1351 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 969. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3145 1517. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 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 -0.000000056 0.000000000 -0.000000015 2 9 0.000000197 0.000000700 0.000000391 3 9 0.000000102 0.000000860 0.000000177 4 8 0.000000019 0.000000123 -0.000000146 5 7 -0.000000001 0.000000041 0.000000511 6 7 0.000000329 -0.000000289 0.000000514 7 7 0.000000279 -0.000000019 0.000000757 8 7 -0.000000104 -0.000000127 -0.000000278 9 7 -0.000000426 -0.000001500 -0.000000787 10 6 0.000000263 -0.000000275 0.000000592 11 6 0.000000435 0.000000094 0.000000722 12 6 0.000000313 0.000000032 0.000000291 13 6 0.000000143 0.000000420 0.000000178 14 6 0.000000009 0.000000247 -0.000000046 15 6 -0.000000123 0.000000530 -0.000000247 16 6 -0.000000101 0.000000111 -0.000000216 17 6 -0.000000093 -0.000000203 -0.000000365 18 6 -0.000000246 -0.000000400 -0.000000016 19 6 -0.000000329 -0.000001337 -0.000000666 20 6 -0.000000238 -0.000000545 -0.000000412 21 6 -0.000000223 -0.000000803 -0.000000494 22 6 -0.000000218 -0.000001064 -0.000000519 23 6 -0.000000384 -0.000001038 -0.000000516 24 6 -0.000000348 -0.000000814 -0.000000651 25 6 -0.000000230 -0.000000608 -0.000000445 26 6 0.000000169 0.000000499 0.000000197 27 6 0.000000137 0.000000545 0.000000126 28 6 0.000000081 0.000000839 0.000000207 29 6 0.000000256 0.000000994 0.000000376 30 6 0.000000253 0.000000949 0.000000441 31 6 0.000000114 0.000000795 0.000000271 32 1 0.000000271 -0.000000428 0.000000644 33 1 0.000000365 0.000000341 0.000000780 34 1 -0.000000068 -0.000000070 0.000000024 35 1 0.000000059 0.000000492 0.000000060 36 1 -0.000000105 -0.000000401 -0.000000311 37 1 -0.000000180 -0.000000802 -0.000000334 38 1 -0.000000279 -0.000001234 -0.000000524 39 1 -0.000000322 -0.000000843 -0.000000619 40 1 -0.000000233 -0.000000414 -0.000000483 41 1 0.000000026 0.000000436 0.000000064 42 1 0.000000252 0.000001183 0.000000446 43 1 0.000000287 0.000001112 0.000000541 44 1 0.000000228 0.000000222 0.000000449 45 1 0.000000093 -0.000000044 0.000000342 46 1 -0.000000142 0.000000423 -0.000000383 47 1 -0.000000164 0.000000550 -0.000000401 48 1 -0.000000066 0.000000717 -0.000000227 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001500 RMS 0.000000481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000128 RMS 0.000000032 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= -9.09D-12 DEPred=-1.58D-11 R= 5.77D-01 Trust test= 5.77D-01 RLast= 8.48D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 Eigenvalues --- 0.00208 0.00314 0.00342 0.00420 0.00693 Eigenvalues --- 0.00849 0.00956 0.01331 0.01483 0.01655 Eigenvalues --- 0.01805 0.01915 0.02037 0.02072 0.02078 Eigenvalues --- 0.02139 0.02150 0.02169 0.02184 0.02194 Eigenvalues --- 0.02203 0.02211 0.02219 0.02236 0.02242 Eigenvalues --- 0.02261 0.02269 0.02286 0.02295 0.02405 Eigenvalues --- 0.02449 0.02500 0.03199 0.04546 0.04780 Eigenvalues --- 0.04888 0.05064 0.05448 0.05546 0.05598 Eigenvalues --- 0.05845 0.05929 0.06537 0.06701 0.07449 Eigenvalues --- 0.07472 0.08510 0.08659 0.09840 0.12720 Eigenvalues --- 0.14921 0.15364 0.15819 0.15903 0.15961 Eigenvalues --- 0.15993 0.16001 0.16002 0.16010 0.16019 Eigenvalues --- 0.16028 0.16098 0.16137 0.16943 0.18126 Eigenvalues --- 0.19091 0.19489 0.20764 0.21668 0.22109 Eigenvalues --- 0.22191 0.22859 0.23070 0.23505 0.23795 Eigenvalues --- 0.24234 0.24562 0.24804 0.24900 0.25010 Eigenvalues --- 0.25114 0.25378 0.25755 0.26233 0.26706 Eigenvalues --- 0.27493 0.28591 0.29548 0.29970 0.30756 Eigenvalues --- 0.32719 0.33564 0.34462 0.34500 0.34552 Eigenvalues --- 0.34685 0.34731 0.34786 0.35066 0.35349 Eigenvalues --- 0.35419 0.35446 0.35482 0.35496 0.35556 Eigenvalues --- 0.35679 0.35915 0.35996 0.36440 0.37006 Eigenvalues --- 0.39749 0.40964 0.41539 0.42242 0.42531 Eigenvalues --- 0.42975 0.44035 0.45490 0.45689 0.46795 Eigenvalues --- 0.46915 0.46964 0.47452 0.47718 0.47839 Eigenvalues --- 0.48076 0.48761 0.49269 0.51544 0.51823 Eigenvalues --- 0.52971 0.54203 0.54352 0.56791 0.59576 Eigenvalues --- 0.62415 0.68012 1.26607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-1.56363783D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08477190D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001332 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 0.00000 0.00000 0.00000 0.00000 3.27903 R2 3.23777 -0.00000 0.00000 -0.00000 -0.00000 3.23777 R3 2.55707 0.00000 0.00000 0.00000 0.00000 2.55707 R4 2.53667 -0.00000 0.00000 0.00000 0.00000 2.53667 R5 2.64916 0.00000 0.00000 0.00000 0.00000 2.64916 R6 1.84578 0.00000 0.00000 0.00000 0.00000 1.84578 R7 2.54818 0.00000 0.00000 0.00000 0.00000 2.54818 R8 2.54156 -0.00000 0.00000 0.00000 0.00000 2.54156 R9 2.72919 -0.00000 0.00000 -0.00000 -0.00000 2.72919 R10 2.49586 -0.00000 0.00000 -0.00000 -0.00000 2.49586 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49618 -0.00000 0.00000 -0.00000 -0.00000 2.49618 R13 2.46433 0.00000 0.00000 -0.00000 -0.00000 2.46433 R14 2.60306 0.00000 0.00000 0.00000 0.00000 2.60306 R15 2.19649 -0.00000 0.00000 -0.00000 -0.00000 2.19649 R16 2.04433 -0.00000 0.00000 -0.00000 -0.00000 2.04433 R17 2.04313 -0.00000 0.00000 0.00000 0.00000 2.04313 R18 2.93361 -0.00000 0.00000 -0.00000 -0.00000 2.93360 R19 2.06229 -0.00000 0.00000 0.00000 0.00000 2.06229 R20 2.06255 0.00000 0.00000 0.00000 0.00000 2.06255 R21 2.95554 0.00000 0.00000 0.00000 0.00000 2.95554 R22 2.87914 0.00000 0.00000 0.00000 0.00000 2.87914 R23 2.89676 -0.00000 0.00000 -0.00000 -0.00000 2.89676 R24 2.84058 0.00000 0.00000 -0.00000 -0.00000 2.84058 R25 2.06661 0.00000 0.00000 0.00000 0.00000 2.06661 R26 2.06442 0.00000 0.00000 0.00000 0.00000 2.06442 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59095 -0.00000 0.00000 -0.00000 -0.00000 2.59094 R30 2.04201 -0.00000 0.00000 -0.00000 -0.00000 2.04201 R31 2.77577 -0.00000 0.00000 -0.00000 -0.00000 2.77577 R32 2.70034 0.00000 0.00000 0.00000 0.00000 2.70034 R33 2.64985 -0.00000 0.00000 -0.00000 -0.00000 2.64985 R34 2.64868 -0.00000 0.00000 0.00000 0.00000 2.64868 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05052 -0.00000 0.00000 0.00000 0.00000 2.05052 R37 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64725 0.00000 0.00000 0.00000 0.00000 2.64725 R40 2.61851 -0.00000 0.00000 -0.00000 -0.00000 2.61851 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 2.63625 0.00000 0.00000 -0.00000 -0.00000 2.63625 R44 2.63798 0.00000 0.00000 0.00000 0.00000 2.63798 R45 2.61936 0.00000 0.00000 0.00000 0.00000 2.61936 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61876 -0.00000 0.00000 -0.00000 -0.00000 2.61876 R48 2.62818 -0.00000 0.00000 0.00000 0.00000 2.62818 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61715 -0.00000 0.00000 -0.00000 -0.00000 2.61715 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56465 0.00000 0.00000 0.00000 0.00000 1.56465 A2 1.85758 -0.00000 0.00000 -0.00000 -0.00000 1.85758 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.11036 0.00000 0.00000 0.00000 0.00000 2.11036 A5 2.25826 -0.00000 0.00000 -0.00000 -0.00000 2.25826 A6 1.78747 -0.00000 0.00000 -0.00000 -0.00000 1.78747 A7 1.78454 -0.00000 0.00000 -0.00000 -0.00000 1.78454 A8 1.96018 0.00000 0.00000 0.00000 0.00000 1.96018 A9 2.01053 0.00000 0.00000 0.00000 0.00000 2.01053 A10 2.12142 -0.00000 0.00000 -0.00000 -0.00000 2.12142 A11 2.15121 -0.00000 0.00000 -0.00000 -0.00000 2.15121 A12 1.92827 0.00000 0.00000 0.00000 0.00000 1.92827 A13 2.14580 -0.00000 0.00000 -0.00000 -0.00000 2.14580 A14 2.20906 -0.00000 0.00000 -0.00000 -0.00000 2.20906 A15 1.96613 0.00000 0.00000 0.00000 0.00000 1.96613 A16 1.90001 -0.00000 0.00000 -0.00000 -0.00000 1.90001 A17 1.85811 -0.00000 0.00000 0.00000 0.00000 1.85811 A18 1.92877 -0.00000 0.00000 -0.00000 -0.00000 1.92877 A19 1.91261 -0.00000 0.00000 0.00000 0.00000 1.91261 A20 1.89580 -0.00000 0.00000 -0.00000 -0.00000 1.89580 A21 1.91772 0.00000 0.00000 0.00000 0.00000 1.91772 A22 1.92664 0.00000 0.00000 -0.00000 -0.00000 1.92664 A23 1.87161 -0.00000 0.00000 0.00000 0.00000 1.87161 A24 1.90814 -0.00000 0.00000 -0.00000 -0.00000 1.90814 A25 1.91361 0.00000 0.00000 0.00000 0.00000 1.91361 A26 1.92589 0.00000 0.00000 -0.00000 -0.00000 1.92589 A27 1.94557 0.00000 0.00000 -0.00000 -0.00000 1.94557 A28 1.92735 -0.00000 0.00000 -0.00000 -0.00000 1.92735 A29 1.88481 -0.00000 0.00000 -0.00000 -0.00000 1.88481 A30 1.91094 0.00000 0.00000 0.00000 0.00000 1.91094 A31 1.90346 0.00000 0.00000 0.00000 0.00000 1.90346 A32 1.89059 -0.00000 0.00000 0.00000 0.00000 1.89059 A33 1.92333 -0.00000 0.00000 -0.00000 -0.00000 1.92333 A34 1.92668 0.00000 0.00000 0.00000 0.00000 1.92668 A35 1.93064 -0.00000 0.00000 -0.00000 -0.00000 1.93064 A36 1.89681 0.00000 0.00000 0.00000 0.00000 1.89681 A37 1.89567 0.00000 0.00000 -0.00000 -0.00000 1.89567 A38 1.88984 -0.00000 0.00000 0.00000 0.00000 1.88984 A39 1.98237 -0.00000 0.00000 -0.00000 -0.00000 1.98237 A40 2.14282 0.00000 0.00000 0.00000 0.00000 2.14282 A41 2.15772 -0.00000 0.00000 -0.00000 -0.00000 2.15772 A42 1.92753 0.00000 0.00000 0.00000 0.00000 1.92753 A43 2.10674 0.00000 0.00000 0.00000 0.00000 2.10675 A44 2.24865 -0.00000 0.00000 -0.00000 -0.00000 2.24865 A45 1.98996 -0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08828 -0.00000 0.00000 -0.00000 -0.00000 2.08828 A47 2.20485 0.00000 0.00000 0.00000 0.00000 2.20485 A48 2.11523 -0.00000 0.00000 -0.00000 -0.00000 2.11523 A49 2.09293 0.00000 0.00000 -0.00000 -0.00000 2.09293 A50 2.07503 0.00000 0.00000 0.00000 0.00000 2.07503 A51 2.10856 0.00000 0.00000 -0.00000 -0.00000 2.10856 A52 2.09844 -0.00000 0.00000 -0.00000 -0.00000 2.09844 A53 2.07604 -0.00000 0.00000 0.00000 0.00000 2.07604 A54 2.09029 0.00000 0.00000 -0.00000 -0.00000 2.09029 A55 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A56 2.09297 -0.00000 0.00000 0.00000 0.00000 2.09297 A57 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A58 2.09562 -0.00000 0.00000 -0.00000 -0.00000 2.09562 A59 2.09378 -0.00000 0.00000 0.00000 0.00000 2.09378 A60 2.09023 0.00000 0.00000 0.00000 0.00000 2.09023 A61 2.09301 -0.00000 0.00000 -0.00000 -0.00000 2.09301 A62 2.09994 0.00000 0.00000 0.00000 0.00000 2.09994 A63 2.10844 -0.00000 0.00000 -0.00000 -0.00000 2.10844 A64 2.08255 0.00000 0.00000 -0.00000 -0.00000 2.08255 A65 2.09216 0.00000 0.00000 0.00000 0.00000 2.09216 A66 2.09985 -0.00000 0.00000 -0.00000 -0.00000 2.09985 A67 2.14042 0.00000 0.00000 0.00000 0.00000 2.14042 A68 2.04281 -0.00000 0.00000 -0.00000 -0.00000 2.04281 A69 2.09460 -0.00000 0.00000 -0.00000 -0.00000 2.09460 A70 2.08652 -0.00000 0.00000 -0.00000 -0.00000 2.08652 A71 2.10207 0.00000 0.00000 0.00000 0.00000 2.10207 A72 2.07032 -0.00000 0.00000 0.00000 0.00000 2.07032 A73 2.07626 -0.00000 0.00000 -0.00000 -0.00000 2.07625 A74 2.13661 0.00000 0.00000 0.00000 0.00000 2.13661 A75 2.06268 0.00000 0.00000 -0.00000 -0.00000 2.06268 A76 2.10028 -0.00000 0.00000 -0.00000 -0.00000 2.10028 A77 2.12022 0.00000 0.00000 0.00000 0.00000 2.12022 A78 2.08244 0.00000 0.00000 0.00000 0.00000 2.08244 A79 2.11981 0.00000 0.00000 0.00000 0.00000 2.11981 A80 2.08094 -0.00000 0.00000 -0.00000 -0.00000 2.08094 A81 2.08299 0.00000 0.00000 0.00000 0.00000 2.08299 A82 2.05295 -0.00000 0.00000 -0.00000 -0.00000 2.05295 A83 2.14724 -0.00000 0.00000 -0.00000 -0.00000 2.14724 A84 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 A85 3.14243 -0.00000 0.00000 -0.00000 -0.00000 3.14243 D1 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D2 3.11764 0.00000 0.00000 0.00000 0.00000 3.11764 D3 0.00680 -0.00000 0.00000 -0.00000 -0.00000 0.00680 D4 -3.11241 -0.00000 0.00000 0.00000 0.00000 -3.11241 D5 1.26821 -0.00000 0.00000 -0.00000 -0.00000 1.26821 D6 -0.83759 0.00000 0.00000 -0.00000 -0.00000 -0.83759 D7 -2.93621 0.00000 0.00000 -0.00000 -0.00000 -2.93621 D8 0.00279 0.00000 0.00000 0.00000 0.00000 0.00279 D9 3.11014 -0.00000 0.00000 -0.00000 -0.00000 3.11014 D10 -0.00386 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00106 D121 3.13842 0.00000 0.00000 -0.00000 -0.00000 3.13842 D122 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D123 -0.00389 0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14058 0.00000 0.00000 0.00000 0.00000 3.14058 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=-4.607163D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963928 7.975237 6.692538 2 9 0 -2.001262 10.812191 2.800645 3 9 0 2.380796 9.369819 -0.041606 4 8 0 1.081696 8.427955 4.472778 5 7 0 1.113057 11.199952 5.092892 6 7 0 2.115474 10.928003 5.952826 7 7 0 2.702482 12.609301 4.559579 8 7 0 -0.488442 7.381184 6.490046 9 7 0 3.763518 4.213861 11.973989 10 6 0 3.041948 11.797877 5.593176 11 6 0 1.480418 12.199221 4.271087 12 6 0 -0.110831 10.433496 5.113689 13 6 0 -0.055746 9.193708 4.181044 14 6 0 -1.351870 8.340590 4.376920 15 6 0 -1.362345 7.116072 3.454838 16 6 0 -1.474214 7.892837 5.806628 17 6 0 -2.183559 7.277741 8.049044 18 6 0 -0.863940 7.032997 7.768803 19 6 0 2.979738 4.694529 11.262891 20 6 0 0.123598 6.439555 8.679947 21 6 0 -0.114763 6.363673 10.059696 22 6 0 0.815703 5.790183 10.909671 23 6 0 2.015252 5.284741 10.389201 24 6 0 2.268865 5.362409 9.013678 25 6 0 1.328753 5.935240 8.172197 26 6 0 0.065416 9.648017 2.731833 27 6 0 1.181930 9.294131 1.974006 28 6 0 1.294470 9.726226 0.661790 29 6 0 0.328221 10.510805 0.052517 30 6 0 -0.790361 10.871021 0.796339 31 6 0 -0.900855 10.438655 2.107409 32 1 0 3.995472 11.851806 6.101311 33 1 0 0.834178 12.593238 3.499031 34 1 0 0.907117 7.988418 5.327388 35 1 0 -2.211776 8.973378 4.140051 36 1 0 -2.733601 7.070148 8.955700 37 1 0 -1.028457 6.771496 10.479525 38 1 0 0.624299 5.738313 11.976026 39 1 0 3.197537 4.971579 8.611793 40 1 0 1.519887 5.989454 7.106322 41 1 0 1.956956 8.682334 2.418513 42 1 0 0.450739 10.829932 -0.976322 43 1 0 -1.578963 11.482782 0.372261 44 1 0 -0.940226 11.085492 4.834446 45 1 0 -0.254947 10.108836 6.145724 46 1 0 -0.479315 6.499203 3.636941 47 1 0 -2.254895 6.511463 3.634822 48 1 0 -1.362585 7.423910 2.406343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911401 0.000000 3 F 8.709743 5.418604 0.000000 4 O 4.636740 4.240901 4.791079 0.000000 5 N 5.438700 3.886352 5.596394 2.840686 0.000000 6 N 5.921683 5.186249 6.199319 3.083745 1.348438 7 N 7.624452 5.333729 5.636368 4.485325 2.190196 8 N 2.553808 5.260429 7.406056 2.762323 4.370335 9 N 9.343459 12.685460 13.148017 9.012155 10.157752 10 C 7.203591 5.848399 6.171172 4.056385 2.080486 11 C 6.592243 4.025934 5.235984 3.797645 1.344936 12 C 4.083622 3.011198 5.823803 2.419728 1.444226 13 C 4.031103 2.882711 4.878374 1.401878 2.494510 14 C 2.845049 3.002527 5.874987 2.437019 3.842451 15 C 3.712941 3.807555 5.596034 2.954755 5.048654 16 C 1.735187 4.223309 7.158521 2.932265 4.259155 17 C 1.713355 6.330186 9.522014 4.977405 5.915256 18 C 2.540889 6.344951 8.774482 4.073719 5.332217 19 C 8.184030 11.569173 12.247805 7.977886 9.158271 20 C 3.980067 7.628969 9.473483 4.750996 6.042134 21 C 4.696024 8.720208 10.830561 6.075066 7.040333 22 C 6.069950 9.945460 11.627287 6.961479 7.949148 23 C 6.759905 10.211330 11.208177 6.764272 7.990906 24 C 6.292590 9.302467 9.903032 5.605954 7.126386 25 C 4.977759 7.982933 8.964914 4.467702 6.102937 26 C 5.259496 2.373014 3.623582 2.356324 3.013412 27 C 6.418112 3.622230 2.346423 2.646540 3.655728 28 C 7.587479 4.076257 1.342347 4.031676 4.673269 29 C 7.833085 3.615181 2.350270 4.944157 5.147452 30 C 6.919185 2.342432 3.607214 4.794723 4.710792 31 C 5.598937 1.353145 4.065700 3.683530 3.680831 32 H 7.988153 6.923584 6.819301 4.781733 3.122521 33 H 6.778645 3.420467 5.031756 4.284744 2.135278 34 H 4.104729 4.776693 5.736383 0.976743 3.226662 35 H 2.842043 2.284635 6.223756 3.354870 4.113399 36 H 2.448293 7.240436 10.601748 6.041251 6.839104 37 H 4.419990 8.731481 11.360831 6.578572 7.294733 38 H 6.767160 10.808581 12.676616 7.983866 8.800337 39 H 7.118227 9.742161 9.741298 5.792647 7.451198 40 H 4.921296 7.361803 7.953673 3.615778 5.600777 41 H 6.556095 4.511077 2.589298 2.247397 3.768669 42 H 8.866828 4.503122 2.594367 5.988346 6.116448 43 H 7.359816 2.554423 4.507282 5.764140 5.441628 44 H 4.149887 2.310159 6.143989 3.358791 2.072646 45 H 3.491394 3.838473 6.765821 2.722264 2.042161 46 H 4.205787 4.649471 5.472877 2.618294 5.172281 47 H 3.463378 4.388216 6.570841 3.938013 5.954074 48 H 4.608658 3.470422 4.877695 3.354514 5.254031 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432709 6.421986 0.000000 9 N 9.167888 11.250897 7.627892 0.000000 10 C 1.320751 1.357191 5.724964 9.937442 0.000000 11 C 2.201712 1.320921 5.658062 11.327542 2.085035 12 C 2.430045 3.599429 3.369504 10.037837 3.468639 13 C 3.295631 4.406516 2.967146 10.005781 4.286201 14 C 4.604418 5.890079 2.476140 10.045524 5.721691 15 C 5.732887 6.922343 3.169618 10.357280 6.774186 16 C 4.703133 6.422223 1.304069 8.888479 5.974162 17 C 6.016662 8.029650 2.305341 7.756307 7.332724 18 C 5.229317 7.356198 1.377481 6.858899 6.534018 19 C 8.234072 10.375687 6.482780 1.162331 9.088845 20 C 5.617022 7.854543 2.461083 5.390125 6.837876 21 C 6.532492 8.786127 3.730599 4.829832 7.710072 22 C 7.256509 9.507049 4.874953 3.508159 8.325484 23 C 7.178988 9.386477 5.085957 2.591289 8.153337 24 C 6.353596 8.517304 4.248166 3.509500 7.328898 25 C 5.520165 7.712407 2.867504 4.831652 6.630000 26 C 4.026897 4.366232 4.423737 11.341228 4.654990 27 C 4.401370 4.470752 5.181132 11.509710 4.777741 28 C 5.487566 5.048503 6.530434 12.823737 5.627076 29 C 6.179156 5.509484 7.204390 13.913097 6.302362 30 C 5.919162 5.420659 6.684939 13.783884 6.209291 31 C 4.911714 4.869177 5.359638 12.563990 5.435417 32 H 2.099964 2.150013 6.343742 9.637446 1.081812 33 H 3.230455 2.148390 6.153130 12.272731 3.145201 34 H 3.239206 5.016515 1.915226 8.159879 4.374943 35 H 5.082500 6.127469 3.320759 10.942017 6.139299 36 H 6.885770 8.919590 3.349169 7.712393 8.186266 37 H 6.903033 9.112937 4.071766 5.633644 8.106116 38 H 8.089217 10.321483 5.833798 3.489793 9.127109 39 H 6.612106 8.660272 4.888194 3.492684 7.465561 40 H 5.106324 7.190744 2.519939 5.646309 6.192258 41 H 4.190409 4.534429 4.924463 10.702245 4.578461 42 H 7.126995 6.235600 8.277836 14.915008 7.128085 43 H 6.715605 6.093722 7.445779 14.696238 6.979259 44 H 3.257741 3.958139 4.082526 10.968938 4.115929 45 H 2.515380 4.185040 2.759196 9.212354 3.745355 46 H 5.631210 6.950424 2.986332 9.629683 6.655983 47 H 6.631673 7.912925 3.468295 10.537646 7.735494 48 H 6.078906 6.931773 4.176431 11.319064 6.977636 11 12 13 14 15 11 C 0.000000 12 C 2.521871 0.000000 13 C 3.376539 1.552397 0.000000 14 C 4.787702 2.542295 1.564006 0.000000 15 C 5.880983 3.914509 2.559521 1.532902 0.000000 16 C 5.443590 2.965455 2.519293 1.503169 2.479273 17 C 7.205459 4.782395 4.812477 3.912269 4.669824 18 C 6.664825 4.379520 4.265426 3.667799 4.343456 19 C 10.365987 8.961029 8.922406 8.914773 9.256525 20 C 7.379212 5.359545 5.278035 4.930211 5.474255 21 C 8.372946 6.405191 6.524656 6.142685 6.763633 22 C 9.251400 7.484132 7.590641 7.340285 7.878859 23 C 9.248102 7.672088 7.623009 7.538119 7.927631 24 C 8.357979 6.825599 6.590677 6.593847 6.867440 25 C 7.380996 5.626826 5.335143 5.232167 5.557864 26 C 3.298511 2.514215 1.523577 2.534634 2.995326 27 C 3.715538 3.581480 2.532380 3.619859 3.661986 28 C 4.379190 4.721706 3.806811 4.767105 4.655394 29 C 4.687712 5.080768 4.350507 5.121816 5.094900 30 C 4.358260 4.392346 3.848281 4.420287 4.636208 31 C 3.667636 3.108357 2.562043 3.123455 3.614982 32 H 3.129842 4.455190 5.212032 6.625423 7.624775 33 H 1.081178 2.857385 3.579652 4.861534 5.901357 34 H 4.378961 2.657121 1.921961 2.475972 3.068858 35 H 4.904644 2.737497 2.167647 1.093602 2.154212 36 H 8.124712 5.740390 5.871776 4.948579 5.669386 37 H 8.619707 6.560829 6.817928 6.309393 7.041054 38 H 10.091697 8.347265 8.553593 8.271850 8.857518 39 H 8.604012 7.281110 6.931216 7.069758 7.210102 40 H 6.826516 5.136082 4.615963 4.607001 4.786425 41 H 4.003450 3.821817 2.723782 3.860113 3.813779 42 H 5.520009 6.128683 5.434352 6.172797 6.059307 43 H 5.007389 5.073219 4.697539 5.095315 5.349519 44 H 2.723468 1.091316 2.188169 2.813054 4.223482 45 H 3.300827 1.091453 2.176489 2.731044 4.174186 46 H 6.060767 4.218439 2.781334 2.167862 1.092443 47 H 6.834324 4.708121 3.511275 2.170684 1.092973 48 H 5.862041 4.237242 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735481 6.607680 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719644 3.026246 2.501490 3.716134 1.402242 22 C 5.975443 4.403589 3.772379 2.451178 2.423296 23 C 6.322856 5.203691 4.267625 1.428958 2.798838 24 C 5.540657 4.941973 3.762319 2.451604 2.423591 25 C 4.157490 3.762155 2.485095 3.717191 1.401621 26 C 3.860761 6.240899 5.750921 10.286363 6.758526 27 C 4.869057 7.231766 6.548129 10.520069 7.364668 28 C 6.123421 8.524276 7.900750 11.855018 8.744370 29 C 6.573608 8.983662 8.547366 12.904731 9.541986 30 C 5.868580 8.213062 7.959340 12.724441 9.089802 31 C 4.527046 6.851257 6.606909 11.483764 7.761480 32 H 6.758530 7.930709 7.043815 8.882581 7.136753 33 H 5.722538 7.619965 7.213241 11.281425 8.075558 34 H 2.430956 4.179085 3.163855 7.097581 3.775253 35 H 2.118737 4.261010 4.330079 9.797715 5.699552 36 H 3.489918 1.080586 2.214890 6.603707 2.938924 37 H 4.826186 2.738208 2.728271 4.581821 2.162382 38 H 6.863468 5.067060 4.646696 2.673227 3.406842 39 H 6.182876 5.881434 4.632026 2.674418 3.407154 40 H 3.778454 4.032855 2.685236 4.591847 2.151397 41 H 4.886262 7.128788 6.269240 9.755598 6.899045 42 H 7.638088 10.050613 9.624048 13.922548 10.612538 43 H 6.513909 8.773875 8.661448 13.618662 9.866636 44 H 3.379841 5.135999 5.003898 9.876003 6.124079 45 H 2.551911 3.918835 3.530729 8.121780 4.475401 46 H 2.763979 4.793456 4.183916 8.566038 5.079269 47 H 2.689684 4.480806 4.392784 9.428153 5.578143 48 H 3.434282 5.703984 5.399763 10.234439 6.521948 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426822 1.400862 0.000000 25 C 2.414528 2.788912 2.410298 1.385655 0.000000 26 C 8.032245 9.073194 9.026367 7.917272 6.706585 27 C 8.697551 9.605098 9.358694 8.136145 7.051332 28 C 10.080345 10.988209 10.717688 9.473457 8.413024 29 C 10.841521 11.849038 11.704907 10.515440 9.373689 30 C 10.323876 11.431266 11.449934 10.355112 9.124464 31 C 8.970078 10.101222 10.181089 9.138488 7.876138 32 H 7.917225 8.365078 8.089105 7.319517 6.812174 33 H 9.096720 10.059796 10.113531 9.206224 8.149357 34 H 5.106739 6.000207 5.844637 4.726417 3.533590 35 H 6.800752 8.070076 8.397957 7.541053 6.166346 36 H 2.928520 4.248985 5.272021 5.286247 4.290059 37 H 1.085087 2.132821 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158354 3.409019 3.873519 39 H 3.873716 3.409324 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394010 2.142933 1.084233 41 H 8.249599 9.042498 8.664808 7.390223 6.406718 42 H 11.918933 12.915460 12.742525 11.532541 10.412700 43 H 11.054210 12.213808 12.315566 11.266714 10.003451 44 H 7.090854 8.248148 8.557971 7.779327 6.543236 45 H 5.418956 6.518608 6.814161 6.092894 4.902407 46 H 6.434520 7.421077 7.300054 6.144436 4.914846 47 H 6.773552 7.929202 8.084592 7.121574 5.810536 48 H 7.826556 8.928639 8.928149 7.816271 6.534869 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395957 2.380279 2.723385 2.395500 1.384939 32 H 5.626314 5.611806 6.434430 7.199647 7.211717 33 H 3.139095 3.651128 4.059749 4.058445 3.593007 34 H 3.193686 3.609097 4.993778 5.875527 5.632161 35 H 2.761126 4.038796 4.995883 5.052049 4.099010 36 H 7.294958 8.307920 9.595262 10.023948 9.208582 37 H 8.336525 9.142940 10.512580 11.159995 10.517932 38 H 10.052523 10.629920 12.015179 12.846571 12.382704 39 H 8.139605 8.173576 9.456790 10.591373 10.572987 40 H 5.885297 6.113573 7.452937 8.462792 8.305590 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411441 3.870182 3.380227 2.164331 1.084430 44 H 2.738362 3.986808 4.924685 4.980569 4.046574 45 H 3.459716 4.486824 5.711446 6.134234 5.429872 46 H 3.321292 3.651947 4.734081 5.439960 5.222889 47 H 4.004647 4.723697 5.636632 5.958199 5.404405 48 H 2.663039 3.187349 3.924801 4.234175 3.847353 31 32 33 34 35 31 C 0.000000 32 H 6.474740 0.000000 33 H 3.096640 4.161173 0.000000 34 H 4.431781 5.006261 4.955055 0.000000 35 H 2.827929 7.117711 4.774111 3.479570 0.000000 36 H 7.848878 8.734541 8.544519 5.221369 5.204331 37 H 9.140933 8.379628 9.278437 5.636654 6.814504 38 H 11.036707 9.124247 10.903829 7.024767 8.939321 39 H 9.433597 7.367275 9.477103 5.013448 8.079080 40 H 7.116496 6.442495 7.555972 2.745169 5.623866 41 H 3.368759 5.269165 4.209907 3.169421 4.519594 42 H 3.389588 7.981368 4.825459 6.929591 6.059130 43 H 2.135596 8.002032 4.102810 6.553202 4.570974 44 H 2.802976 5.152989 2.684239 3.639716 2.561260 45 H 4.102921 4.594124 3.789912 2.552692 3.023437 46 H 4.246934 7.399135 6.235507 2.645292 3.062039 47 H 4.425974 8.583118 6.822668 3.878723 2.513590 48 H 3.064513 7.871964 5.722035 3.742021 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306242 0.000000 38 H 4.708677 2.457353 0.000000 39 H 6.300846 4.958543 4.304358 0.000000 40 H 4.762379 4.299319 4.957738 2.473261 0.000000 41 H 8.205808 8.805902 10.089067 7.325671 5.423853 42 H 11.086977 12.243176 13.918262 11.567071 9.481689 43 H 9.720079 11.164947 13.133950 11.536923 9.226435 44 H 6.026933 7.105299 9.057717 8.292730 6.097801 45 H 4.824243 5.524309 7.339412 6.662773 4.587166 46 H 5.804910 6.869982 8.446138 6.371972 4.036490 47 H 5.371501 6.958572 8.857945 7.541252 5.154879 48 H 6.700665 8.106390 9.918053 8.081847 5.697026 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953018 2.522812 0.000000 44 H 4.472758 5.980394 4.525142 0.000000 45 H 4.562841 7.193157 6.080593 1.772827 0.000000 46 H 3.490852 6.395500 6.058335 4.762406 4.401566 47 H 4.892012 6.872574 5.984580 4.908074 4.821360 48 H 3.550089 5.131428 4.545189 4.413757 4.734834 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305668 0.0724291 0.0656209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9870574338 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= 0.000014 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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1527. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2866 884. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2233. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2123 320. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 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 -0.000000070 0.000000078 -0.000000187 2 9 0.000000229 0.000000696 0.000000413 3 9 0.000000120 0.000000841 0.000000171 4 8 -0.000000019 0.000000114 0.000000059 5 7 0.000000344 -0.000000002 0.000000478 6 7 0.000000156 -0.000000204 0.000000452 7 7 0.000000375 -0.000000032 0.000000743 8 7 -0.000000122 -0.000000092 -0.000000204 9 7 -0.000000386 -0.000001529 -0.000000741 10 6 0.000000280 -0.000000290 0.000000694 11 6 0.000000270 0.000000128 0.000000683 12 6 0.000000099 0.000000124 0.000000384 13 6 0.000000040 0.000000217 0.000000111 14 6 -0.000000028 0.000000398 -0.000000036 15 6 -0.000000094 0.000000510 -0.000000294 16 6 -0.000000005 0.000000073 -0.000000093 17 6 -0.000000149 -0.000000292 -0.000000195 18 6 -0.000000096 -0.000000301 -0.000000430 19 6 -0.000000572 -0.000001185 -0.000000871 20 6 -0.000000196 -0.000000591 -0.000000394 21 6 -0.000000205 -0.000000848 -0.000000311 22 6 -0.000000188 -0.000001114 -0.000000532 23 6 -0.000000235 -0.000001102 -0.000000569 24 6 -0.000000285 -0.000000836 -0.000000417 25 6 -0.000000191 -0.000000604 -0.000000477 26 6 0.000000100 0.000000542 0.000000210 27 6 0.000000064 0.000000591 0.000000168 28 6 0.000000174 0.000000794 0.000000241 29 6 0.000000187 0.000001013 0.000000365 30 6 0.000000227 0.000000973 0.000000424 31 6 0.000000230 0.000000699 0.000000388 32 1 0.000000288 -0.000000430 0.000000651 33 1 0.000000372 0.000000308 0.000000750 34 1 -0.000000029 0.000000007 -0.000000169 35 1 0.000000046 0.000000447 0.000000066 36 1 -0.000000180 -0.000000385 -0.000000275 37 1 -0.000000216 -0.000000831 -0.000000341 38 1 -0.000000313 -0.000001246 -0.000000544 39 1 -0.000000351 -0.000000798 -0.000000650 40 1 -0.000000229 -0.000000387 -0.000000460 41 1 0.000000043 0.000000423 0.000000032 42 1 0.000000246 0.000001190 0.000000421 43 1 0.000000296 0.000001112 0.000000534 44 1 0.000000227 0.000000226 0.000000476 45 1 0.000000147 -0.000000087 0.000000261 46 1 -0.000000170 0.000000403 -0.000000383 47 1 -0.000000158 0.000000566 -0.000000391 48 1 -0.000000074 0.000000710 -0.000000212 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001529 RMS 0.000000479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000240 RMS 0.000000037 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= 5.23D-11 DEPred=-4.61D-12 R=-1.14D+01 Trust test=-1.14D+01 RLast= 4.46D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 Eigenvalues --- 0.00208 0.00314 0.00342 0.00420 0.00693 Eigenvalues --- 0.00849 0.00956 0.01331 0.01483 0.01655 Eigenvalues --- 0.01805 0.01915 0.02037 0.02072 0.02078 Eigenvalues --- 0.02139 0.02150 0.02169 0.02184 0.02194 Eigenvalues --- 0.02203 0.02211 0.02219 0.02236 0.02242 Eigenvalues --- 0.02261 0.02269 0.02286 0.02295 0.02405 Eigenvalues --- 0.02449 0.02500 0.03199 0.04546 0.04780 Eigenvalues --- 0.04888 0.05064 0.05448 0.05546 0.05598 Eigenvalues --- 0.05845 0.05929 0.06537 0.06701 0.07449 Eigenvalues --- 0.07472 0.08510 0.08659 0.09840 0.12720 Eigenvalues --- 0.14921 0.15364 0.15819 0.15903 0.15961 Eigenvalues --- 0.15993 0.16001 0.16002 0.16010 0.16019 Eigenvalues --- 0.16028 0.16098 0.16137 0.16943 0.18126 Eigenvalues --- 0.19091 0.19489 0.20764 0.21668 0.22109 Eigenvalues --- 0.22191 0.22859 0.23070 0.23505 0.23795 Eigenvalues --- 0.24234 0.24562 0.24804 0.24900 0.25010 Eigenvalues --- 0.25114 0.25378 0.25755 0.26233 0.26706 Eigenvalues --- 0.27493 0.28591 0.29548 0.29970 0.30756 Eigenvalues --- 0.32719 0.33564 0.34462 0.34500 0.34552 Eigenvalues --- 0.34685 0.34731 0.34786 0.35066 0.35349 Eigenvalues --- 0.35419 0.35446 0.35482 0.35496 0.35556 Eigenvalues --- 0.35679 0.35915 0.35996 0.36440 0.37006 Eigenvalues --- 0.39749 0.40964 0.41539 0.42242 0.42531 Eigenvalues --- 0.42975 0.44035 0.45490 0.45689 0.46795 Eigenvalues --- 0.46915 0.46964 0.47452 0.47718 0.47839 Eigenvalues --- 0.48076 0.48761 0.49269 0.51544 0.51823 Eigenvalues --- 0.52971 0.54203 0.54352 0.56791 0.59576 Eigenvalues --- 0.62415 0.68012 1.26607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-2.75418494D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08477193D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002081 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 -0.00000 0.00000 -0.00000 -0.00000 3.27903 R2 3.23777 0.00000 0.00000 0.00000 0.00000 3.23777 R3 2.55707 -0.00000 0.00000 -0.00000 -0.00000 2.55707 R4 2.53667 0.00000 0.00000 -0.00000 -0.00000 2.53667 R5 2.64916 -0.00000 0.00000 0.00000 0.00000 2.64916 R6 1.84578 -0.00000 0.00000 -0.00000 -0.00000 1.84578 R7 2.54818 -0.00000 0.00000 -0.00000 -0.00000 2.54818 R8 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R9 2.72919 0.00000 0.00000 0.00000 0.00000 2.72919 R10 2.49586 -0.00000 0.00000 0.00000 0.00000 2.49586 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49618 0.00000 0.00000 0.00000 0.00000 2.49618 R13 2.46433 -0.00000 0.00000 0.00000 0.00000 2.46433 R14 2.60306 -0.00000 0.00000 -0.00000 -0.00000 2.60306 R15 2.19649 0.00000 0.00000 0.00000 0.00000 2.19649 R16 2.04433 0.00000 0.00000 0.00000 0.00000 2.04433 R17 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R18 2.93360 -0.00000 0.00000 0.00000 0.00000 2.93360 R19 2.06229 -0.00000 0.00000 -0.00000 -0.00000 2.06229 R20 2.06255 -0.00000 0.00000 -0.00000 -0.00000 2.06255 R21 2.95554 -0.00000 0.00000 -0.00000 -0.00000 2.95554 R22 2.87914 -0.00000 0.00000 -0.00000 -0.00000 2.87914 R23 2.89676 0.00000 0.00000 0.00000 0.00000 2.89676 R24 2.84058 -0.00000 0.00000 0.00000 0.00000 2.84058 R25 2.06661 -0.00000 0.00000 0.00000 0.00000 2.06661 R26 2.06442 -0.00000 0.00000 0.00000 0.00000 2.06442 R27 2.06542 -0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06500 -0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59094 0.00000 0.00000 0.00000 0.00000 2.59095 R30 2.04201 0.00000 0.00000 -0.00000 -0.00000 2.04201 R31 2.77577 0.00000 0.00000 0.00000 0.00000 2.77577 R32 2.70034 -0.00000 0.00000 -0.00000 -0.00000 2.70034 R33 2.64985 0.00000 0.00000 0.00000 0.00000 2.64985 R34 2.64868 0.00000 0.00000 -0.00000 -0.00000 2.64868 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05052 0.00000 0.00000 -0.00000 -0.00000 2.05052 R37 2.64918 -0.00000 0.00000 0.00000 0.00000 2.64918 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64725 -0.00000 0.00000 -0.00000 -0.00000 2.64725 R40 2.61851 -0.00000 0.00000 0.00000 0.00000 2.61851 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 2.63625 -0.00000 0.00000 0.00000 0.00000 2.63625 R44 2.63798 -0.00000 0.00000 -0.00000 -0.00000 2.63798 R45 2.61936 0.00000 0.00000 -0.00000 -0.00000 2.61936 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61876 0.00000 0.00000 0.00000 0.00000 2.61876 R48 2.62818 0.00000 0.00000 -0.00000 -0.00000 2.62818 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61715 0.00000 0.00000 0.00000 0.00000 2.61715 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56465 -0.00000 0.00000 0.00000 0.00000 1.56465 A2 1.85758 0.00000 0.00000 -0.00000 -0.00000 1.85758 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.11036 -0.00000 0.00000 -0.00000 -0.00000 2.11036 A5 2.25826 0.00000 0.00000 0.00000 0.00000 2.25826 A6 1.78747 0.00000 0.00000 0.00000 0.00000 1.78747 A7 1.78454 0.00000 0.00000 0.00000 0.00000 1.78454 A8 1.96018 -0.00000 0.00000 0.00000 0.00000 1.96018 A9 2.01053 -0.00000 0.00000 -0.00000 -0.00000 2.01053 A10 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A11 2.15121 0.00000 0.00000 0.00000 0.00000 2.15121 A12 1.92827 -0.00000 0.00000 -0.00000 -0.00000 1.92827 A13 2.14580 0.00000 0.00000 0.00000 0.00000 2.14580 A14 2.20906 0.00000 0.00000 0.00000 0.00000 2.20906 A15 1.96613 -0.00000 0.00000 -0.00000 -0.00000 1.96613 A16 1.90001 0.00000 0.00000 0.00000 0.00000 1.90001 A17 1.85811 0.00000 0.00000 -0.00000 -0.00000 1.85811 A18 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A19 1.91261 0.00000 0.00000 -0.00000 -0.00000 1.91261 A20 1.89580 -0.00000 0.00000 0.00000 0.00000 1.89580 A21 1.91772 -0.00000 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0.00106 D121 3.13842 0.00000 0.00000 0.00000 0.00000 3.13842 D122 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D123 -0.00389 -0.00000 0.00000 0.00000 0.00000 -0.00389 D124 3.14058 -0.00000 0.00000 -0.00000 -0.00000 3.14058 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 0.000021 0.000004 NO Predicted change in Energy=-1.004597D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963929 7.975238 6.692540 2 9 0 -2.001261 10.812197 2.800647 3 9 0 2.380785 9.369804 -0.041613 4 8 0 1.081695 8.427958 4.472778 5 7 0 1.113064 11.199953 5.092888 6 7 0 2.115473 10.928009 5.952834 7 7 0 2.702500 12.609288 4.559572 8 7 0 -0.488441 7.381192 6.490050 9 7 0 3.763519 4.213862 11.973990 10 6 0 3.041954 11.797875 5.593182 11 6 0 1.480437 12.199209 4.271074 12 6 0 -0.110827 10.433503 5.113686 13 6 0 -0.055747 9.193712 4.181044 14 6 0 -1.351871 8.340596 4.376924 15 6 0 -1.362352 7.116078 3.454843 16 6 0 -1.474213 7.892844 5.806632 17 6 0 -2.183560 7.277739 8.049045 18 6 0 -0.863940 7.032999 7.768805 19 6 0 2.979739 4.694529 11.262891 20 6 0 0.123598 6.439556 8.679949 21 6 0 -0.114779 6.363638 10.059694 22 6 0 0.815687 5.790148 10.909668 23 6 0 2.015253 5.284742 10.389202 24 6 0 2.268883 5.362445 9.013684 25 6 0 1.328769 5.935276 8.172204 26 6 0 0.065413 9.648017 2.731832 27 6 0 1.181924 9.294126 1.974002 28 6 0 1.294463 9.726217 0.661785 29 6 0 0.328215 10.510797 0.052513 30 6 0 -0.790364 10.871019 0.796337 31 6 0 -0.900857 10.438656 2.107409 32 1 0 3.995474 11.851805 6.101323 33 1 0 0.834205 12.593220 3.499007 34 1 0 0.907116 7.988423 5.327389 35 1 0 -2.211777 8.973385 4.140056 36 1 0 -2.733604 7.070144 8.955700 37 1 0 -1.028487 6.771432 10.479520 38 1 0 0.624270 5.738250 11.976018 39 1 0 3.197567 4.971643 8.611802 40 1 0 1.519917 5.989516 7.106332 41 1 0 1.956950 8.682327 2.418509 42 1 0 0.450730 10.829921 -0.976327 43 1 0 -1.578966 11.482781 0.372260 44 1 0 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6.330190 9.522013 4.977406 5.915264 18 C 2.540889 6.344954 8.774482 4.073720 5.332221 19 C 8.184030 11.569175 12.247806 7.977888 9.158272 20 C 3.980067 7.628972 9.473484 4.750998 6.042138 21 C 4.696023 8.720221 10.830571 6.075080 7.040362 22 C 6.069949 9.945471 11.627297 6.961491 7.949173 23 C 6.759906 10.211333 11.208178 6.764274 7.990908 24 C 6.292592 9.302460 9.903023 5.605945 7.126364 25 C 4.977761 7.982925 8.964904 4.467690 6.102912 26 C 5.259497 2.373014 3.623582 2.356324 3.013413 27 C 6.418112 3.622230 2.346423 2.646540 3.655730 28 C 7.587478 4.076257 1.342347 4.031676 4.673272 29 C 7.833085 3.615181 2.350270 4.944158 5.147456 30 C 6.919186 2.342432 3.607214 4.794723 4.710795 31 C 5.598939 1.353145 4.065700 3.683530 3.680833 32 H 7.988153 6.923589 6.819326 4.781736 3.122521 33 H 6.778660 3.420471 5.031730 4.284727 2.135277 34 H 4.104729 4.776692 5.736383 0.976743 3.226659 35 H 2.842042 2.284636 6.223756 3.354870 4.113400 36 H 2.448293 7.240439 10.601747 6.041253 6.839114 37 H 4.419989 8.731504 11.360850 6.578594 7.294782 38 H 6.767158 10.808599 12.676632 7.983883 8.800375 39 H 7.118229 9.742146 9.741281 5.792629 7.451158 40 H 4.921299 7.361785 7.953651 3.615749 5.600726 41 H 6.556094 4.511077 2.589298 2.247398 3.768671 42 H 8.866828 4.503122 2.594368 5.988346 6.116452 43 H 7.359818 2.554423 4.507282 5.764140 5.441631 44 H 4.149899 2.310158 6.143989 3.358791 2.072647 45 H 3.491402 3.838471 6.765822 2.722263 2.042161 46 H 4.205781 4.649471 5.472873 2.618297 5.172280 47 H 3.463368 4.388215 6.570837 3.938015 5.954073 48 H 4.608652 3.470421 4.877692 3.354517 5.254030 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432706 6.421980 0.000000 9 N 9.167887 11.250891 7.627893 0.000000 10 C 1.320751 1.357191 5.724958 9.937436 0.000000 11 C 2.201712 1.320922 5.658058 11.327540 2.085035 12 C 2.430045 3.599430 3.369506 10.037842 3.468639 13 C 3.295637 4.406514 2.967147 10.005784 4.286204 14 C 4.604419 5.890077 2.476140 10.045525 5.721692 15 C 5.732892 6.922341 3.169620 10.357282 6.774188 16 C 4.703132 6.422222 1.304069 8.888479 5.974160 17 C 6.016665 8.029658 2.305341 7.756307 7.332727 18 C 5.229317 7.356199 1.377481 6.858899 6.534017 19 C 8.234072 10.375681 6.482781 1.162331 9.088839 20 C 5.617022 7.854542 2.461083 5.390125 6.837874 21 C 6.532519 8.786156 3.730603 4.829831 7.710099 22 C 7.256533 9.507073 4.874956 3.508159 8.325507 23 C 7.178988 9.386472 5.085958 2.591288 8.153332 24 C 6.353570 8.517269 4.248165 3.509500 7.328864 25 C 5.520135 7.712371 2.867502 4.831652 6.629964 26 C 4.026907 4.366232 4.423737 11.341231 4.654998 27 C 4.401385 4.470751 5.181131 11.509712 4.777753 28 C 5.487582 5.048505 6.530433 12.823739 5.627092 29 C 6.179170 5.509489 7.204390 13.913099 6.302377 30 C 5.919172 5.420666 6.684939 13.783887 6.209303 31 C 4.911721 4.869181 5.359638 12.563992 5.435425 32 H 2.099964 2.150013 6.343735 9.637437 1.081812 33 H 3.230455 2.148390 6.153126 12.272728 3.145201 34 H 3.239209 5.016506 1.915226 8.159882 4.374940 35 H 5.082500 6.127471 3.320759 10.942018 6.139300 36 H 6.885773 8.919600 3.349169 7.712395 8.186271 37 H 6.903080 9.112991 4.071772 5.633643 8.106166 38 H 8.089255 10.321525 5.833801 3.489792 9.127150 39 H 6.612060 8.660212 4.888191 3.492684 7.465503 40 H 5.106267 7.190679 2.519933 5.646308 6.192193 41 H 4.190426 4.534425 4.924463 10.702247 4.578473 42 H 7.127009 6.235607 8.277836 14.915011 7.128101 43 H 6.715613 6.093731 7.445780 14.696241 6.979270 44 H 3.257739 3.958142 4.082530 10.968944 4.115929 45 H 2.515375 4.185040 2.759197 9.212360 3.745351 46 H 5.631217 6.950420 2.986334 9.629685 6.655986 47 H 6.631676 7.912923 3.468297 10.537647 7.735495 48 H 6.078913 6.931771 4.176433 11.319066 6.977641 11 12 13 14 15 11 C 0.000000 12 C 2.521872 0.000000 13 C 3.376534 1.552397 0.000000 14 C 4.787699 2.542295 1.564005 0.000000 15 C 5.880978 3.914509 2.559521 1.532902 0.000000 16 C 5.443590 2.965458 2.519294 1.503169 2.479273 17 C 7.205470 4.782404 4.812481 3.912269 4.669819 18 C 6.664829 4.379527 4.265429 3.667799 4.343454 19 C 10.365984 8.961034 8.922409 8.914775 9.256526 20 C 7.379214 5.359552 5.278038 4.930212 5.474255 21 C 8.372975 6.405217 6.524670 6.142690 6.763628 22 C 9.251426 7.484155 7.590654 7.340289 7.878856 23 C 9.248101 7.672093 7.623012 7.538120 7.927632 24 C 8.357951 6.825586 6.590669 6.593845 6.867446 25 C 7.380967 5.626811 5.335133 5.232165 5.557870 26 C 3.298506 2.514215 1.523577 2.534634 2.995325 27 C 3.715530 3.581481 2.532380 3.619858 3.661984 28 C 4.379183 4.721707 3.806811 4.767104 4.655391 29 C 4.687709 5.080769 4.350507 5.121815 5.094897 30 C 4.358260 4.392345 3.848281 4.420286 4.636205 31 C 3.667636 3.108356 2.562043 3.123454 3.614980 32 H 3.129842 4.455190 5.212036 6.625424 7.624780 33 H 1.081178 2.857386 3.579643 4.861530 5.901347 34 H 4.378951 2.657121 1.921960 2.475971 3.068860 35 H 4.904645 2.737496 2.167646 1.093602 2.154212 36 H 8.124725 5.740401 5.871779 4.948578 5.669380 37 H 8.619760 6.560871 6.817951 6.309401 7.041047 38 H 10.091738 8.347297 8.553611 8.271855 8.857512 39 H 8.603962 7.281085 6.931200 7.069755 7.210111 40 H 6.826458 5.136047 4.615939 4.606996 4.786438 41 H 4.003439 3.821819 2.723783 3.860112 3.813777 42 H 5.520006 6.128684 5.434352 6.172796 6.059304 43 H 5.007392 5.073218 4.697539 5.095314 5.349517 44 H 2.723473 1.091316 2.188170 2.813056 4.223483 45 H 3.300829 1.091452 2.176489 2.731043 4.174186 46 H 6.060761 4.218441 2.781335 2.167862 1.092443 47 H 6.834320 4.708121 3.511275 2.170683 1.092973 48 H 5.862036 4.237242 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735482 6.607681 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719647 3.026243 2.501491 3.716134 1.402242 22 C 5.975445 4.403587 3.772379 2.451177 2.423296 23 C 6.322857 5.203691 4.267626 1.428957 2.798839 24 C 5.540656 4.941976 3.762320 2.451604 2.423591 25 C 4.157489 3.762158 2.485095 3.717190 1.401621 26 C 3.860761 6.240901 5.750922 10.286365 6.758528 27 C 4.869056 7.231766 6.548129 10.520071 7.364669 28 C 6.123420 8.524277 7.900750 11.855020 8.744371 29 C 6.573607 8.983663 8.547367 12.904733 9.541988 30 C 5.868580 8.213064 7.959342 12.724444 9.089804 31 C 4.527047 6.851260 6.606911 11.483766 7.761482 32 H 6.758527 7.930710 7.043812 8.882573 7.136748 33 H 5.722539 7.619979 7.213246 11.281424 8.075562 34 H 2.430955 4.179087 3.163857 7.097584 3.775256 35 H 2.118737 4.261010 4.330079 9.797716 5.699552 36 H 3.489917 1.080586 2.214891 6.603708 2.938925 37 H 4.826191 2.738202 2.728272 4.581820 2.162382 38 H 6.863471 5.067056 4.646696 2.673226 3.406842 39 H 6.182874 5.881438 4.632027 2.674419 3.407154 40 H 3.778451 4.032861 2.685237 4.591847 2.151397 41 H 4.886261 7.128788 6.269240 9.755600 6.899046 42 H 7.638087 10.050613 9.624049 13.922550 10.612540 43 H 6.513910 8.773878 8.661449 13.618664 9.866638 44 H 3.379846 5.136011 5.003906 9.876009 6.124087 45 H 2.551912 3.918846 3.530736 8.121786 4.475408 46 H 2.763979 4.793450 4.183914 8.566040 5.079268 47 H 2.689683 4.480798 4.392781 9.428153 5.578142 48 H 3.434282 5.703980 5.399762 10.234440 6.521948 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426821 1.400862 0.000000 25 C 2.414528 2.788911 2.410298 1.385655 0.000000 26 C 8.032258 9.073205 9.026370 7.917264 6.706575 27 C 8.697563 9.605109 9.358695 8.136136 7.051321 28 C 10.080356 10.988220 10.717690 9.473448 8.413014 29 C 10.841533 11.849049 11.704909 10.515432 9.373680 30 C 10.323889 11.431278 11.449936 10.355104 9.124456 31 C 8.970091 10.101234 10.181092 9.138480 7.876129 32 H 7.917250 8.365100 8.089097 7.319478 6.812134 33 H 9.096750 10.059822 10.113531 9.206197 8.149329 34 H 5.106751 6.000218 5.844640 4.726410 3.533579 35 H 6.800757 8.070079 8.397958 7.541051 6.166343 36 H 2.928514 4.248982 5.272023 5.286253 4.290066 37 H 1.085087 2.132821 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158354 3.409018 3.873518 39 H 3.873716 3.409324 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394009 2.142933 1.084233 41 H 8.249611 9.042508 8.664810 7.390214 6.406708 42 H 11.918945 12.915471 12.742527 11.532533 10.412690 43 H 11.054223 12.213820 12.315568 11.266706 10.003442 44 H 7.090881 8.248172 8.557978 7.779317 6.543224 45 H 5.418985 6.518633 6.814168 6.092882 4.902392 46 H 6.434515 7.421073 7.300056 6.144444 4.914854 47 H 6.773541 7.929193 8.084592 7.121585 5.810548 48 H 7.826553 8.928637 8.928150 7.816276 6.534874 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395957 2.380279 2.723385 2.395500 1.384939 32 H 5.626325 5.611823 6.434451 7.199666 7.211731 33 H 3.139079 3.651105 4.059725 4.058427 3.592997 34 H 3.193685 3.609097 4.993778 5.875526 5.632160 35 H 2.761126 4.038796 4.995882 5.052049 4.099010 36 H 7.294960 8.307921 9.595262 10.023949 9.208584 37 H 8.336547 9.142961 10.512601 11.160016 10.517954 38 H 10.052541 10.629937 12.015195 12.846589 12.382721 39 H 8.139589 8.173559 9.456773 10.591357 10.572972 40 H 5.885274 6.113550 7.452916 8.462771 8.305571 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910986 3.405548 2.147896 1.084142 2.164335 43 H 3.411440 3.870182 3.380227 2.164331 1.084429 44 H 2.738362 3.986808 4.924685 4.980568 4.046573 45 H 3.459715 4.486824 5.711446 6.134234 5.429871 46 H 3.321291 3.651945 4.734078 5.439957 5.222887 47 H 4.004645 4.723695 5.636628 5.958195 5.404402 48 H 2.663038 3.187347 3.924798 4.234171 3.847350 31 32 33 34 35 31 C 0.000000 32 H 6.474751 0.000000 33 H 3.096632 4.161173 0.000000 34 H 4.431781 5.006261 4.955042 0.000000 35 H 2.827930 7.117712 4.774113 3.479570 0.000000 36 H 7.848880 8.734542 8.544537 5.221371 5.204330 37 H 9.140956 8.379677 9.278491 5.636673 6.814512 38 H 11.036725 9.124287 10.903871 7.024782 8.939327 39 H 9.433581 7.367210 9.477055 5.013432 8.079075 40 H 7.116476 6.442426 7.555918 2.745140 5.623860 41 H 3.368759 5.269183 4.209882 3.169422 4.519594 42 H 3.389588 7.981390 4.825442 6.929591 6.059130 43 H 2.135596 8.002045 4.102806 6.553201 4.570974 44 H 2.802975 5.152987 2.684248 3.639717 2.561262 45 H 4.102920 4.594119 3.789916 2.552692 3.023435 46 H 4.246933 7.399141 6.235494 2.645295 3.062039 47 H 4.425973 8.583120 6.822660 3.878725 2.513590 48 H 3.064511 7.871972 5.722022 3.742022 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306226 0.000000 38 H 4.708671 2.457352 0.000000 39 H 6.300854 4.958543 4.304358 0.000000 40 H 4.762389 4.299320 4.957737 2.473260 0.000000 41 H 8.205808 8.805921 10.089084 7.325652 5.423828 42 H 11.086977 12.243196 13.918279 11.567055 9.481670 43 H 9.720082 11.164970 13.133967 11.536908 9.226417 44 H 6.026946 7.105342 9.057750 8.292707 6.097771 45 H 4.824254 5.524355 7.339447 6.662749 4.587130 46 H 5.804903 6.869973 8.446131 6.371984 4.036508 47 H 5.371492 6.958553 8.857930 7.541270 5.154903 48 H 6.700659 8.106385 9.918049 8.081854 5.697036 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953018 2.522812 0.000000 44 H 4.472759 5.980394 4.525141 0.000000 45 H 4.562843 7.193157 6.080592 1.772827 0.000000 46 H 3.490850 6.395496 6.058333 4.762408 4.401567 47 H 4.892009 6.872571 5.984578 4.908076 4.821359 48 H 3.550087 5.131424 4.545187 4.413758 4.734834 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305668 0.0724291 0.0656208 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9869292136 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 775. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2269 259. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1271. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3638 725. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 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 -0.000000091 0.000000007 -0.000000017 2 9 0.000000192 0.000000703 0.000000387 3 9 0.000000117 0.000000857 0.000000168 4 8 0.000000000 0.000000097 -0.000000092 5 7 0.000000002 -0.000000039 0.000000587 6 7 0.000000324 -0.000000252 0.000000468 7 7 0.000000373 -0.000000048 0.000000837 8 7 -0.000000133 -0.000000093 -0.000000339 9 7 -0.000000455 -0.000001480 -0.000000813 10 6 0.000000244 -0.000000247 0.000000550 11 6 0.000000397 0.000000117 0.000000704 12 6 0.000000323 0.000000053 0.000000306 13 6 0.000000110 0.000000382 0.000000157 14 6 -0.000000007 0.000000278 -0.000000038 15 6 -0.000000130 0.000000532 -0.000000246 16 6 0.000000012 0.000000057 -0.000000154 17 6 -0.000000167 -0.000000193 -0.000000354 18 6 -0.000000213 -0.000000384 -0.000000106 19 6 -0.000000240 -0.000001395 -0.000000585 20 6 -0.000000221 -0.000000564 -0.000000355 21 6 -0.000000259 -0.000000790 -0.000000483 22 6 -0.000000281 -0.000001037 -0.000000511 23 6 -0.000000368 -0.000001044 -0.000000520 24 6 -0.000000335 -0.000000810 -0.000000695 25 6 -0.000000220 -0.000000602 -0.000000502 26 6 0.000000169 0.000000515 0.000000177 27 6 0.000000109 0.000000554 0.000000148 28 6 0.000000090 0.000000830 0.000000227 29 6 0.000000244 0.000001000 0.000000367 30 6 0.000000241 0.000000950 0.000000458 31 6 0.000000161 0.000000769 0.000000286 32 1 0.000000257 -0.000000433 0.000000640 33 1 0.000000334 0.000000359 0.000000748 34 1 -0.000000050 -0.000000040 -0.000000032 35 1 0.000000064 0.000000486 0.000000060 36 1 -0.000000109 -0.000000402 -0.000000292 37 1 -0.000000167 -0.000000804 -0.000000343 38 1 -0.000000280 -0.000001231 -0.000000498 39 1 -0.000000312 -0.000000853 -0.000000626 40 1 -0.000000243 -0.000000416 -0.000000465 41 1 0.000000029 0.000000437 0.000000060 42 1 0.000000254 0.000001187 0.000000436 43 1 0.000000284 0.000001115 0.000000538 44 1 0.000000228 0.000000223 0.000000443 45 1 0.000000091 -0.000000035 0.000000332 46 1 -0.000000147 0.000000423 -0.000000384 47 1 -0.000000156 0.000000552 -0.000000404 48 1 -0.000000066 0.000000710 -0.000000229 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001480 RMS 0.000000480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000134 RMS 0.000000033 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= -6.64D-11 DEPred=-1.00D-11 R= 6.61D+00 Trust test= 6.61D+00 RLast= 6.81D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 Eigenvalues --- 0.00208 0.00314 0.00342 0.00420 0.00693 Eigenvalues --- 0.00849 0.00956 0.01331 0.01483 0.01655 Eigenvalues --- 0.01805 0.01915 0.02037 0.02072 0.02078 Eigenvalues --- 0.02139 0.02150 0.02169 0.02184 0.02194 Eigenvalues --- 0.02203 0.02211 0.02219 0.02236 0.02242 Eigenvalues --- 0.02261 0.02269 0.02286 0.02295 0.02405 Eigenvalues --- 0.02449 0.02500 0.03199 0.04546 0.04780 Eigenvalues --- 0.04888 0.05064 0.05448 0.05546 0.05598 Eigenvalues --- 0.05845 0.05929 0.06537 0.06701 0.07449 Eigenvalues --- 0.07472 0.08510 0.08659 0.09840 0.12720 Eigenvalues --- 0.14921 0.15364 0.15819 0.15903 0.15961 Eigenvalues --- 0.15993 0.16001 0.16002 0.16010 0.16019 Eigenvalues --- 0.16028 0.16098 0.16137 0.16943 0.18126 Eigenvalues --- 0.19091 0.19489 0.20764 0.21668 0.22109 Eigenvalues --- 0.22191 0.22859 0.23070 0.23505 0.23795 Eigenvalues --- 0.24234 0.24562 0.24804 0.24900 0.25010 Eigenvalues --- 0.25114 0.25378 0.25755 0.26233 0.26706 Eigenvalues --- 0.27493 0.28591 0.29548 0.29970 0.30756 Eigenvalues --- 0.32719 0.33564 0.34462 0.34500 0.34552 Eigenvalues --- 0.34685 0.34731 0.34786 0.35066 0.35349 Eigenvalues --- 0.35419 0.35446 0.35482 0.35496 0.35556 Eigenvalues --- 0.35679 0.35915 0.35996 0.36440 0.37006 Eigenvalues --- 0.39749 0.40964 0.41539 0.42242 0.42531 Eigenvalues --- 0.42975 0.44035 0.45490 0.45689 0.46795 Eigenvalues --- 0.46915 0.46964 0.47452 0.47718 0.47839 Eigenvalues --- 0.48076 0.48761 0.49269 0.51544 0.51823 Eigenvalues --- 0.52971 0.54203 0.54352 0.56791 0.59576 Eigenvalues --- 0.62415 0.68012 1.26607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-1.87746305D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08477189D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001602 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 0.00000 0.00000 0.00000 0.00000 3.27903 R2 3.23777 -0.00000 0.00000 -0.00000 -0.00000 3.23777 R3 2.55707 0.00000 0.00000 0.00000 0.00000 2.55707 R4 2.53667 0.00000 0.00000 0.00000 0.00000 2.53667 R5 2.64916 0.00000 0.00000 -0.00000 -0.00000 2.64916 R6 1.84578 0.00000 0.00000 0.00000 0.00000 1.84578 R7 2.54818 0.00000 0.00000 0.00000 0.00000 2.54818 R8 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R9 2.72919 -0.00000 0.00000 -0.00000 -0.00000 2.72919 R10 2.49586 -0.00000 0.00000 -0.00000 -0.00000 2.49586 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49618 -0.00000 0.00000 -0.00000 -0.00000 2.49618 R13 2.46433 -0.00000 0.00000 -0.00000 -0.00000 2.46433 R14 2.60306 0.00000 0.00000 0.00000 0.00000 2.60306 R15 2.19649 -0.00000 0.00000 -0.00000 -0.00000 2.19649 R16 2.04433 -0.00000 0.00000 -0.00000 -0.00000 2.04433 R17 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R18 2.93360 -0.00000 0.00000 -0.00000 -0.00000 2.93360 R19 2.06229 0.00000 0.00000 0.00000 0.00000 2.06229 R20 2.06255 0.00000 0.00000 0.00000 0.00000 2.06255 R21 2.95554 0.00000 0.00000 0.00000 0.00000 2.95554 R22 2.87914 0.00000 0.00000 0.00000 0.00000 2.87914 R23 2.89676 -0.00000 0.00000 -0.00000 -0.00000 2.89676 R24 2.84058 0.00000 0.00000 -0.00000 -0.00000 2.84058 R25 2.06661 0.00000 0.00000 -0.00000 -0.00000 2.06661 R26 2.06442 0.00000 0.00000 -0.00000 -0.00000 2.06442 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59095 -0.00000 0.00000 -0.00000 -0.00000 2.59094 R30 2.04201 -0.00000 0.00000 0.00000 0.00000 2.04201 R31 2.77577 -0.00000 0.00000 -0.00000 -0.00000 2.77577 R32 2.70034 0.00000 0.00000 0.00000 0.00000 2.70034 R33 2.64985 -0.00000 0.00000 -0.00000 -0.00000 2.64985 R34 2.64868 0.00000 0.00000 0.00000 0.00000 2.64868 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05052 -0.00000 0.00000 0.00000 0.00000 2.05052 R37 2.64918 0.00000 0.00000 -0.00000 -0.00000 2.64918 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64725 0.00000 0.00000 0.00000 0.00000 2.64725 R40 2.61851 0.00000 0.00000 -0.00000 -0.00000 2.61851 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 2.63625 -0.00000 0.00000 -0.00000 -0.00000 2.63625 R44 2.63798 0.00000 0.00000 0.00000 0.00000 2.63798 R45 2.61936 0.00000 0.00000 0.00000 0.00000 2.61936 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61876 -0.00000 0.00000 -0.00000 -0.00000 2.61876 R48 2.62818 0.00000 0.00000 0.00000 0.00000 2.62818 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61715 -0.00000 0.00000 -0.00000 -0.00000 2.61715 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56465 0.00000 0.00000 -0.00000 -0.00000 1.56465 A2 1.85758 -0.00000 0.00000 0.00000 0.00000 1.85758 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.11036 0.00000 0.00000 0.00000 0.00000 2.11036 A5 2.25826 -0.00000 0.00000 -0.00000 -0.00000 2.25826 A6 1.78747 -0.00000 0.00000 -0.00000 -0.00000 1.78747 A7 1.78454 -0.00000 0.00000 -0.00000 -0.00000 1.78454 A8 1.96018 0.00000 0.00000 -0.00000 -0.00000 1.96018 A9 2.01053 0.00000 0.00000 0.00000 0.00000 2.01053 A10 2.12142 -0.00000 0.00000 -0.00000 -0.00000 2.12142 A11 2.15121 -0.00000 0.00000 -0.00000 -0.00000 2.15121 A12 1.92827 0.00000 0.00000 0.00000 0.00000 1.92827 A13 2.14580 -0.00000 0.00000 -0.00000 -0.00000 2.14580 A14 2.20906 -0.00000 0.00000 -0.00000 -0.00000 2.20906 A15 1.96613 0.00000 0.00000 0.00000 0.00000 1.96613 A16 1.90001 -0.00000 0.00000 -0.00000 -0.00000 1.90001 A17 1.85811 -0.00000 0.00000 0.00000 0.00000 1.85811 A18 1.92877 -0.00000 0.00000 -0.00000 -0.00000 1.92877 A19 1.91261 -0.00000 0.00000 0.00000 0.00000 1.91261 A20 1.89580 -0.00000 0.00000 -0.00000 -0.00000 1.89580 A21 1.91772 0.00000 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-0.00000 -0.00000 0.01441 D103 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D104 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D105 -0.01260 -0.00000 0.00000 -0.00000 -0.00000 -0.01260 D106 3.12607 -0.00000 0.00000 -0.00000 -0.00000 3.12606 D107 -3.13848 -0.00000 0.00000 0.00000 0.00000 -3.13848 D108 0.00019 -0.00000 0.00000 0.00000 0.00000 0.00019 D109 3.14106 -0.00000 0.00000 -0.00000 -0.00000 3.14106 D110 -0.00037 -0.00000 0.00000 -0.00000 -0.00000 -0.00037 D111 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D112 -3.14090 0.00000 0.00000 0.00000 0.00000 -3.14090 D113 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14117 D114 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D115 0.00026 -0.00000 0.00000 -0.00000 -0.00000 0.00026 D116 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D117 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D118 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D120 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D121 3.13842 0.00000 0.00000 -0.00000 -0.00000 3.13842 D122 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D123 -0.00389 0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14058 0.00000 0.00000 0.00000 0.00000 3.14058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000094 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-6.383606D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963929 7.975236 6.692538 2 9 0 -2.001262 10.812193 2.800645 3 9 0 2.380794 9.369816 -0.041607 4 8 0 1.081695 8.427955 4.472778 5 7 0 1.113058 11.199951 5.092892 6 7 0 2.115474 10.928002 5.952828 7 7 0 2.702487 12.609296 4.559579 8 7 0 -0.488442 7.381185 6.490046 9 7 0 3.763520 4.213864 11.973989 10 6 0 3.041950 11.797874 5.593178 11 6 0 1.480423 12.199218 4.271086 12 6 0 -0.110830 10.433497 5.113689 13 6 0 -0.055747 9.193709 4.181044 14 6 0 -1.351871 8.340591 4.376920 15 6 0 -1.362348 7.116074 3.454838 16 6 0 -1.474214 7.892838 5.806629 17 6 0 -2.183560 7.277740 8.049044 18 6 0 -0.863940 7.032997 7.768803 19 6 0 2.979740 4.694531 11.262891 20 6 0 0.123598 6.439555 8.679947 21 6 0 -0.114766 6.363665 10.059695 22 6 0 0.815700 5.790176 10.909670 23 6 0 2.015252 5.284743 10.389201 24 6 0 2.268870 5.362418 9.013679 25 6 0 1.328757 5.935250 8.172198 26 6 0 0.065415 9.648017 2.731833 27 6 0 1.181929 9.294130 1.974005 28 6 0 1.294469 9.726225 0.661789 29 6 0 0.328220 10.510803 0.052516 30 6 0 -0.790361 10.871021 0.796338 31 6 0 -0.900856 10.438656 2.107409 32 1 0 3.995473 11.851802 6.101313 33 1 0 0.834185 12.593235 3.499028 34 1 0 0.907117 7.988419 5.327388 35 1 0 -2.211777 8.973380 4.140052 36 1 0 -2.733602 7.070146 8.955699 37 1 0 -1.028464 6.771481 10.479523 38 1 0 0.624292 5.738299 11.976024 39 1 0 3.197545 4.971596 8.611795 40 1 0 1.519894 5.989469 7.106324 41 1 0 1.956955 8.682332 2.418513 42 1 0 0.450738 10.829930 -0.976323 43 1 0 -1.578963 11.482782 0.372261 44 1 0 -0.940224 11.085494 4.834445 45 1 0 -0.254947 10.108837 6.145723 46 1 0 -0.479318 6.499204 3.636941 47 1 0 -2.254897 6.511465 3.634823 48 1 0 -1.362588 7.423912 2.406343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911403 0.000000 3 F 8.709743 5.418604 0.000000 4 O 4.636741 4.240901 4.791078 0.000000 5 N 5.438703 3.886353 5.596394 2.840685 0.000000 6 N 5.921684 5.186250 6.199322 3.083745 1.348438 7 N 7.624454 5.333731 5.636367 4.485323 2.190196 8 N 2.553808 5.260429 7.406056 2.762323 4.370334 9 N 9.343459 12.685460 13.148016 9.012154 10.157749 10 C 7.203592 5.848401 6.171175 4.056384 2.080486 11 C 6.592246 4.025936 5.235982 3.797642 1.344936 12 C 4.083624 3.011198 5.823804 2.419728 1.444226 13 C 4.031104 2.882711 4.878374 1.401878 2.494510 14 C 2.845048 3.002527 5.874987 2.437019 3.842451 15 C 3.712940 3.807555 5.596034 2.954755 5.048654 16 C 1.735187 4.223310 7.158520 2.932265 4.259155 17 C 1.713355 6.330188 9.522013 4.977405 5.915257 18 C 2.540889 6.344952 8.774482 4.073719 5.332217 19 C 8.184030 11.569173 12.247804 7.977886 9.158268 20 C 3.980067 7.628970 9.473483 4.750996 6.042133 21 C 4.696024 8.720211 10.830562 6.075069 7.040338 22 C 6.069950 9.945462 11.627288 6.961481 7.949151 23 C 6.759905 10.211330 11.208176 6.764272 7.990903 24 C 6.292591 9.302465 9.903029 5.605951 7.126378 25 C 4.977760 7.982931 8.964911 4.467699 6.102929 26 C 5.259496 2.373014 3.623582 2.356324 3.013412 27 C 6.418113 3.622230 2.346423 2.646539 3.655729 28 C 7.587479 4.076257 1.342347 4.031676 4.673270 29 C 7.833086 3.615181 2.350270 4.944157 5.147453 30 C 6.919186 2.342432 3.607214 4.794723 4.710793 31 C 5.598938 1.353145 4.065700 3.683530 3.680832 32 H 7.988153 6.923585 6.819305 4.781732 3.122521 33 H 6.778649 3.420469 5.031752 4.284741 2.135278 34 H 4.104729 4.776693 5.736383 0.976743 3.226661 35 H 2.842043 2.284636 6.223756 3.354870 4.113399 36 H 2.448293 7.240437 10.601748 6.041252 6.839106 37 H 4.419990 8.731486 11.360835 6.578577 7.294743 38 H 6.767159 10.808585 12.676619 7.983869 8.800343 39 H 7.118227 9.742157 9.741293 5.792642 7.451186 40 H 4.921296 7.361798 7.953667 3.615770 5.600763 41 H 6.556095 4.511077 2.589298 2.247397 3.768669 42 H 8.866829 4.503122 2.594367 5.988346 6.116449 43 H 7.359817 2.554423 4.507282 5.764140 5.441629 44 H 4.149891 2.310159 6.143989 3.358791 2.072646 45 H 3.491396 3.838473 6.765822 2.722265 2.042161 46 H 4.205786 4.649471 5.472876 2.618294 5.172280 47 H 3.463375 4.388216 6.570840 3.938013 5.954074 48 H 4.608657 3.470422 4.877695 3.354515 5.254031 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432707 6.421984 0.000000 9 N 9.167884 11.250891 7.627892 0.000000 10 C 1.320751 1.357191 5.724961 9.937436 0.000000 11 C 2.201712 1.320921 5.658060 11.327538 2.085035 12 C 2.430045 3.599429 3.369504 10.037836 3.468639 13 C 3.295632 4.406516 2.967146 10.005781 4.286201 14 C 4.604418 5.890078 2.476140 10.045524 5.721691 15 C 5.732887 6.922343 3.169619 10.357282 6.774185 16 C 4.703133 6.422223 1.304069 8.888479 5.974162 17 C 6.016663 8.029652 2.305341 7.756307 7.332724 18 C 5.229315 7.356197 1.377481 6.858899 6.534017 19 C 8.234068 10.375681 6.482780 1.162331 9.088839 20 C 5.617020 7.854541 2.461083 5.390125 6.837873 21 C 6.532496 8.786132 3.730600 4.829831 7.710076 22 C 7.256511 9.507052 4.874954 3.508159 8.325486 23 C 7.178985 9.386473 5.085958 2.591288 8.153332 24 C 6.353587 8.517293 4.248166 3.509500 7.328886 25 C 5.520155 7.712396 2.867504 4.831652 6.629988 26 C 4.026899 4.366232 4.423737 11.341228 4.654991 27 C 4.401372 4.470751 5.181131 11.509709 4.777743 28 C 5.487569 5.048503 6.530433 12.823736 5.627079 29 C 6.179159 5.509485 7.204390 13.913096 6.302365 30 C 5.919164 5.420661 6.684939 13.783884 6.209294 31 C 4.911716 4.869178 5.359638 12.563990 5.435419 32 H 2.099964 2.150013 6.343739 9.637438 1.081812 33 H 3.230455 2.148390 6.153128 12.272727 3.145201 34 H 3.239205 5.016512 1.915226 8.159878 4.374941 35 H 5.082500 6.127469 3.320759 10.942017 6.139299 36 H 6.885771 8.919592 3.349169 7.712393 8.186267 37 H 6.903042 9.112948 4.071768 5.633644 8.106125 38 H 8.089223 10.321489 5.833798 3.489793 9.127115 39 H 6.612092 8.660254 4.888194 3.492684 7.465543 40 H 5.106308 7.190727 2.519938 5.646308 6.192240 41 H 4.190411 4.534427 4.924463 10.702244 4.578462 42 H 7.126998 6.235602 8.277836 14.915007 7.128088 43 H 6.715607 6.093725 7.445779 14.696238 6.979262 44 H 3.257741 3.958139 4.082527 10.968938 4.115929 45 H 2.515380 4.185040 2.759196 9.212354 3.745354 46 H 5.631211 6.950423 2.986333 9.629685 6.655982 47 H 6.631673 7.912925 3.468296 10.537647 7.735494 48 H 6.078907 6.931772 4.176432 11.319065 6.977637 11 12 13 14 15 11 C 0.000000 12 C 2.521871 0.000000 13 C 3.376538 1.552397 0.000000 14 C 4.787701 2.542295 1.564006 0.000000 15 C 5.880982 3.914509 2.559521 1.532902 0.000000 16 C 5.443590 2.965456 2.519293 1.503169 2.479273 17 C 7.205461 4.782397 4.812478 3.912269 4.669823 18 C 6.664825 4.379521 4.265427 3.667799 4.343455 19 C 10.365983 8.961029 8.922406 8.914774 9.256526 20 C 7.379210 5.359546 5.278035 4.930212 5.474256 21 C 8.372951 6.405196 6.524659 6.142686 6.763632 22 C 9.251404 7.484136 7.590643 7.340286 7.878859 23 C 9.248099 7.672087 7.623009 7.538119 7.927632 24 C 8.357970 6.825594 6.590674 6.593846 6.867442 25 C 7.380987 5.626822 5.335140 5.232166 5.557866 26 C 3.298511 2.514215 1.523577 2.534634 2.995326 27 C 3.715537 3.581480 2.532380 3.619859 3.661986 28 C 4.379189 4.721706 3.806811 4.767105 4.655393 29 C 4.687712 5.080768 4.350507 5.121816 5.094900 30 C 4.358261 4.392346 3.848281 4.420287 4.636207 31 C 3.667637 3.108357 2.562043 3.123455 3.614981 32 H 3.129842 4.455190 5.212032 6.625422 7.624775 33 H 1.081178 2.857385 3.579651 4.861534 5.901355 34 H 4.378959 2.657121 1.921961 2.475972 3.068859 35 H 4.904645 2.737497 2.167647 1.093602 2.154212 36 H 8.124715 5.740393 5.871777 4.948579 5.669385 37 H 8.619718 6.560838 6.817933 6.309395 7.041053 38 H 10.091704 8.347271 8.553596 8.271851 8.857517 39 H 8.603998 7.281103 6.931211 7.069757 7.210105 40 H 6.826500 5.136072 4.615957 4.607000 4.786429 41 H 4.003448 3.821817 2.723782 3.860113 3.813779 42 H 5.520009 6.128684 5.434352 6.172797 6.059307 43 H 5.007390 5.073219 4.697539 5.095315 5.349518 44 H 2.723469 1.091316 2.188169 2.813054 4.223482 45 H 3.300827 1.091453 2.176489 2.731044 4.174186 46 H 6.060766 4.218440 2.781334 2.167862 1.092443 47 H 6.834323 4.708121 3.511275 2.170684 1.092973 48 H 5.862040 4.237242 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735481 6.607681 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719645 3.026245 2.501490 3.716134 1.402242 22 C 5.975444 4.403588 3.772379 2.451178 2.423296 23 C 6.322856 5.203691 4.267625 1.428957 2.798838 24 C 5.540657 4.941974 3.762319 2.451604 2.423591 25 C 4.157490 3.762156 2.485095 3.717191 1.401621 26 C 3.860761 6.240899 5.750921 10.286362 6.758526 27 C 4.869057 7.231766 6.548128 10.520068 7.364667 28 C 6.123421 8.524276 7.900750 11.855017 8.744369 29 C 6.573608 8.983662 8.547366 12.904730 9.541986 30 C 5.868580 8.213063 7.959341 12.724441 9.089802 31 C 4.527047 6.851258 6.606910 11.483764 7.761480 32 H 6.758529 7.930709 7.043813 8.882574 7.136749 33 H 5.722539 7.619968 7.213241 11.281422 8.075558 34 H 2.430956 4.179086 3.163855 7.097581 3.775253 35 H 2.118737 4.261010 4.330079 9.797715 5.699552 36 H 3.489918 1.080586 2.214890 6.603707 2.938924 37 H 4.826187 2.738207 2.728271 4.581821 2.162382 38 H 6.863469 5.067059 4.646696 2.673227 3.406842 39 H 6.182875 5.881435 4.632026 2.674418 3.407154 40 H 3.778453 4.032857 2.685236 4.591847 2.151397 41 H 4.886262 7.128788 6.269239 9.755597 6.899044 42 H 7.638088 10.050613 9.624048 13.922547 10.612538 43 H 6.513910 8.773876 8.661448 13.618661 9.866636 44 H 3.379843 5.136003 5.003900 9.876003 6.124080 45 H 2.551911 3.918838 3.530730 8.121780 4.475402 46 H 2.763979 4.793455 4.183916 8.566039 5.079270 47 H 2.689683 4.480804 4.392783 9.428154 5.578144 48 H 3.434282 5.703983 5.399763 10.234440 6.521949 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426822 1.400862 0.000000 25 C 2.414528 2.788912 2.410298 1.385655 0.000000 26 C 8.032247 9.073196 9.026367 7.917269 6.706582 27 C 8.697553 9.605099 9.358693 8.136142 7.051329 28 C 10.080347 10.988210 10.717688 9.473454 8.413020 29 C 10.841523 11.849040 11.704906 10.515438 9.373686 30 C 10.323878 11.431268 11.449933 10.355109 9.124462 31 C 8.970080 10.101224 10.181089 9.138485 7.876135 32 H 7.917228 8.365080 8.089099 7.319504 6.812161 33 H 9.096725 10.059800 10.113528 9.206216 8.149349 34 H 5.106741 6.000209 5.844637 4.726415 3.533586 35 H 6.800753 8.070076 8.397957 7.541053 6.166345 36 H 2.928519 4.248984 5.272021 5.286248 4.290061 37 H 1.085087 2.132821 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158353 3.409018 3.873519 39 H 3.873716 3.409324 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394010 2.142933 1.084233 41 H 8.249601 9.042499 8.664807 7.390219 6.406715 42 H 11.918935 12.915462 12.742525 11.532538 10.412697 43 H 11.054213 12.213811 12.315566 11.266711 10.003448 44 H 7.090860 8.248153 8.557971 7.779324 6.543232 45 H 5.418962 6.518613 6.814161 6.092890 4.902403 46 H 6.434520 7.421077 7.300056 6.144439 4.914849 47 H 6.773551 7.929201 8.084593 7.121578 5.810540 48 H 7.826556 8.928639 8.928150 7.816273 6.534871 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395957 2.380279 2.723385 2.395500 1.384939 32 H 5.626315 5.611808 6.434433 7.199650 7.211720 33 H 3.139093 3.651125 4.059745 4.058443 3.593007 34 H 3.193686 3.609097 4.993778 5.875527 5.632160 35 H 2.761126 4.038796 4.995883 5.052049 4.099010 36 H 7.294959 8.307920 9.595262 10.023949 9.208583 37 H 8.336530 9.142944 10.512584 11.160000 10.517936 38 H 10.052527 10.629923 12.015182 12.846575 12.382707 39 H 8.139600 8.173571 9.456785 10.591368 10.572983 40 H 5.885291 6.113567 7.452931 8.462786 8.305585 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411441 3.870182 3.380227 2.164331 1.084430 44 H 2.738362 3.986807 4.924685 4.980568 4.046574 45 H 3.459716 4.486824 5.711446 6.134234 5.429872 46 H 3.321291 3.651946 4.734080 5.439959 5.222888 47 H 4.004647 4.723697 5.636631 5.958198 5.404404 48 H 2.663039 3.187349 3.924801 4.234174 3.847352 31 32 33 34 35 31 C 0.000000 32 H 6.474743 0.000000 33 H 3.096640 4.161173 0.000000 34 H 4.431781 5.006260 4.955053 0.000000 35 H 2.827929 7.117711 4.774112 3.479570 0.000000 36 H 7.848879 8.734541 8.544523 5.221370 5.204331 37 H 9.140938 8.379638 9.278448 5.636658 6.814505 38 H 11.036711 9.124253 10.903837 7.024770 8.939322 39 H 9.433592 7.367255 9.477090 5.013443 8.079079 40 H 7.116491 6.442475 7.555958 2.745161 5.623865 41 H 3.368759 5.269167 4.209903 3.169421 4.519594 42 H 3.389588 7.981372 4.825457 6.929591 6.059130 43 H 2.135596 8.002035 4.102811 6.553202 4.570974 44 H 2.802976 5.152989 2.684240 3.639716 2.561261 45 H 4.102921 4.594123 3.789912 2.552692 3.023436 46 H 4.246933 7.399135 6.235505 2.645293 3.062039 47 H 4.425974 8.583117 6.822667 3.878724 2.513591 48 H 3.064513 7.871965 5.722033 3.742022 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306238 0.000000 38 H 4.708676 2.457353 0.000000 39 H 6.300848 4.958543 4.304358 0.000000 40 H 4.762382 4.299319 4.957738 2.473261 0.000000 41 H 8.205808 8.805906 10.089070 7.325665 5.423846 42 H 11.086977 12.243180 13.918265 11.567066 9.481684 43 H 9.720081 11.164952 13.133953 11.536919 9.226430 44 H 6.026937 7.105308 9.057723 8.292723 6.097794 45 H 4.824246 5.524319 7.339419 6.662766 4.587157 46 H 5.804908 6.869980 8.446137 6.371976 4.036495 47 H 5.371499 6.958568 8.857942 7.541258 5.154886 48 H 6.700664 8.106389 9.918053 8.081849 5.697029 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953018 2.522813 0.000000 44 H 4.472757 5.980394 4.525142 0.000000 45 H 4.562842 7.193157 6.080593 1.772827 0.000000 46 H 3.490851 6.395498 6.058334 4.762406 4.401566 47 H 4.892011 6.872574 5.984580 4.908075 4.821359 48 H 3.550089 5.131427 4.545188 4.413757 4.734834 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305668 0.0724291 0.0656209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9870809489 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= 0.000020 0.000003 -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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 630. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 1101 308. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 630. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 2045 1010. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 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 -0.000000122 0.000000108 -0.000000234 2 9 0.000000240 0.000000692 0.000000410 3 9 0.000000137 0.000000837 0.000000159 4 8 -0.000000048 0.000000098 0.000000111 5 7 0.000000458 -0.000000012 0.000000550 6 7 0.000000060 -0.000000176 0.000000354 7 7 0.000000443 0.000000037 0.000000715 8 7 -0.000000249 -0.000000075 -0.000000167 9 7 -0.000000430 -0.000001503 -0.000000781 10 6 0.000000271 -0.000000345 0.000000752 11 6 0.000000138 0.000000060 0.000000681 12 6 0.000000114 0.000000169 0.000000402 13 6 0.000000022 0.000000195 0.000000080 14 6 -0.000000047 0.000000411 -0.000000021 15 6 -0.000000091 0.000000519 -0.000000296 16 6 0.000000136 0.000000031 -0.000000048 17 6 -0.000000128 -0.000000315 -0.000000143 18 6 0.000000026 -0.000000290 -0.000000547 19 6 -0.000000355 -0.000001317 -0.000000670 20 6 -0.000000205 -0.000000600 -0.000000393 21 6 -0.000000213 -0.000000832 -0.000000364 22 6 -0.000000313 -0.000001060 -0.000000482 23 6 -0.000000307 -0.000001058 -0.000000657 24 6 -0.000000278 -0.000000820 -0.000000552 25 6 -0.000000258 -0.000000573 -0.000000483 26 6 0.000000099 0.000000550 0.000000196 27 6 0.000000032 0.000000602 0.000000194 28 6 0.000000180 0.000000786 0.000000259 29 6 0.000000184 0.000001022 0.000000346 30 6 0.000000204 0.000000979 0.000000444 31 6 0.000000262 0.000000668 0.000000412 32 1 0.000000310 -0.000000421 0.000000654 33 1 0.000000387 0.000000316 0.000000753 34 1 -0.000000014 0.000000024 -0.000000208 35 1 0.000000052 0.000000443 0.000000063 36 1 -0.000000201 -0.000000390 -0.000000255 37 1 -0.000000209 -0.000000834 -0.000000332 38 1 -0.000000298 -0.000001254 -0.000000513 39 1 -0.000000325 -0.000000817 -0.000000641 40 1 -0.000000224 -0.000000395 -0.000000435 41 1 0.000000042 0.000000426 0.000000021 42 1 0.000000247 0.000001192 0.000000413 43 1 0.000000296 0.000001114 0.000000528 44 1 0.000000236 0.000000216 0.000000482 45 1 0.000000145 -0.000000080 0.000000236 46 1 -0.000000176 0.000000403 -0.000000386 47 1 -0.000000155 0.000000565 -0.000000394 48 1 -0.000000074 0.000000703 -0.000000212 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001503 RMS 0.000000481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000148 RMS 0.000000037 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= 2.91D-11 DEPred=-6.38D-12 R=-4.56D+00 Trust test=-4.56D+00 RLast= 5.41D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00208 0.00314 0.00342 0.00420 0.00693 Eigenvalues --- 0.00849 0.00956 0.01331 0.01483 0.01655 Eigenvalues --- 0.01805 0.01915 0.02037 0.02072 0.02078 Eigenvalues --- 0.02139 0.02150 0.02169 0.02184 0.02194 Eigenvalues --- 0.02203 0.02211 0.02219 0.02236 0.02242 Eigenvalues --- 0.02261 0.02269 0.02286 0.02295 0.02405 Eigenvalues --- 0.02449 0.02500 0.03199 0.04546 0.04780 Eigenvalues --- 0.04888 0.05064 0.05448 0.05546 0.05598 Eigenvalues --- 0.05845 0.05929 0.06537 0.06701 0.07449 Eigenvalues --- 0.07472 0.08510 0.08659 0.09840 0.12720 Eigenvalues --- 0.14921 0.15364 0.15819 0.15903 0.15961 Eigenvalues --- 0.15993 0.16001 0.16002 0.16010 0.16019 Eigenvalues --- 0.16028 0.16098 0.16137 0.16943 0.18126 Eigenvalues --- 0.19091 0.19489 0.20764 0.21668 0.22109 Eigenvalues --- 0.22191 0.22859 0.23070 0.23505 0.23795 Eigenvalues --- 0.24234 0.24562 0.24804 0.24900 0.25010 Eigenvalues --- 0.25114 0.25378 0.25755 0.26233 0.26706 Eigenvalues --- 0.27493 0.28591 0.29548 0.29970 0.30756 Eigenvalues --- 0.32719 0.33564 0.34462 0.34500 0.34552 Eigenvalues --- 0.34685 0.34731 0.34786 0.35066 0.35349 Eigenvalues --- 0.35419 0.35446 0.35482 0.35496 0.35556 Eigenvalues --- 0.35679 0.35915 0.35996 0.36440 0.37006 Eigenvalues --- 0.39749 0.40964 0.41539 0.42242 0.42531 Eigenvalues --- 0.42975 0.44035 0.45490 0.45689 0.46795 Eigenvalues --- 0.46915 0.46964 0.47452 0.47718 0.47839 Eigenvalues --- 0.48076 0.48761 0.49269 0.51544 0.51823 Eigenvalues --- 0.52971 0.54203 0.54352 0.56791 0.59576 Eigenvalues --- 0.62415 0.68012 1.26607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-2.38166899D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08477192D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001820 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 0.00000 0.00000 -0.00000 -0.00000 3.27903 R2 3.23777 0.00000 0.00000 0.00000 0.00000 3.23777 R3 2.55707 -0.00000 0.00000 -0.00000 -0.00000 2.55707 R4 2.53667 0.00000 0.00000 -0.00000 -0.00000 2.53667 R5 2.64916 -0.00000 0.00000 0.00000 0.00000 2.64916 R6 1.84578 -0.00000 0.00000 -0.00000 -0.00000 1.84578 R7 2.54818 -0.00000 0.00000 -0.00000 -0.00000 2.54818 R8 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R9 2.72919 0.00000 0.00000 0.00000 0.00000 2.72919 R10 2.49586 -0.00000 0.00000 0.00000 0.00000 2.49586 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49618 0.00000 0.00000 0.00000 0.00000 2.49618 R13 2.46433 -0.00000 0.00000 -0.00000 -0.00000 2.46433 R14 2.60306 -0.00000 0.00000 -0.00000 -0.00000 2.60306 R15 2.19649 -0.00000 0.00000 0.00000 0.00000 2.19649 R16 2.04433 0.00000 0.00000 0.00000 0.00000 2.04433 R17 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R18 2.93360 0.00000 0.00000 0.00000 0.00000 2.93360 R19 2.06229 -0.00000 0.00000 -0.00000 -0.00000 2.06229 R20 2.06255 -0.00000 0.00000 -0.00000 -0.00000 2.06255 R21 2.95554 -0.00000 0.00000 -0.00000 -0.00000 2.95554 R22 2.87914 -0.00000 0.00000 -0.00000 -0.00000 2.87914 R23 2.89676 0.00000 0.00000 0.00000 0.00000 2.89676 R24 2.84058 -0.00000 0.00000 0.00000 0.00000 2.84058 R25 2.06661 -0.00000 0.00000 -0.00000 -0.00000 2.06661 R26 2.06442 -0.00000 0.00000 -0.00000 -0.00000 2.06442 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06500 -0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59094 0.00000 0.00000 0.00000 0.00000 2.59095 R30 2.04201 0.00000 0.00000 0.00000 0.00000 2.04201 R31 2.77577 0.00000 0.00000 0.00000 0.00000 2.77577 R32 2.70034 0.00000 0.00000 -0.00000 -0.00000 2.70034 R33 2.64985 0.00000 0.00000 0.00000 0.00000 2.64985 R34 2.64868 -0.00000 0.00000 -0.00000 -0.00000 2.64868 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05052 0.00000 0.00000 -0.00000 -0.00000 2.05052 R37 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64725 -0.00000 0.00000 -0.00000 -0.00000 2.64725 R40 2.61851 0.00000 0.00000 0.00000 0.00000 2.61851 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 2.63625 -0.00000 0.00000 -0.00000 -0.00000 2.63625 R44 2.63798 -0.00000 0.00000 -0.00000 -0.00000 2.63798 R45 2.61936 0.00000 0.00000 -0.00000 -0.00000 2.61936 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61876 0.00000 0.00000 0.00000 0.00000 2.61876 R48 2.62818 0.00000 0.00000 0.00000 0.00000 2.62818 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61715 0.00000 0.00000 0.00000 0.00000 2.61715 R51 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56465 -0.00000 0.00000 -0.00000 -0.00000 1.56465 A2 1.85758 0.00000 0.00000 -0.00000 -0.00000 1.85758 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.11036 -0.00000 0.00000 -0.00000 -0.00000 2.11036 A5 2.25826 -0.00000 0.00000 0.00000 0.00000 2.25826 A6 1.78747 0.00000 0.00000 0.00000 0.00000 1.78747 A7 1.78454 -0.00000 0.00000 0.00000 0.00000 1.78454 A8 1.96018 0.00000 0.00000 0.00000 0.00000 1.96018 A9 2.01053 -0.00000 0.00000 -0.00000 -0.00000 2.01053 A10 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A11 2.15121 0.00000 0.00000 0.00000 0.00000 2.15121 A12 1.92827 -0.00000 0.00000 -0.00000 -0.00000 1.92827 A13 2.14580 0.00000 0.00000 0.00000 0.00000 2.14580 A14 2.20906 0.00000 0.00000 0.00000 0.00000 2.20906 A15 1.96613 -0.00000 0.00000 -0.00000 -0.00000 1.96613 A16 1.90001 0.00000 0.00000 0.00000 0.00000 1.90001 A17 1.85811 0.00000 0.00000 -0.00000 -0.00000 1.85811 A18 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A19 1.91261 0.00000 0.00000 -0.00000 -0.00000 1.91261 A20 1.89580 -0.00000 0.00000 0.00000 0.00000 1.89580 A21 1.91772 -0.00000 0.00000 -0.00000 -0.00000 1.91772 A22 1.92664 -0.00000 0.00000 0.00000 0.00000 1.92664 A23 1.87161 0.00000 0.00000 0.00000 0.00000 1.87161 A24 1.90814 0.00000 0.00000 0.00000 0.00000 1.90814 A25 1.91361 -0.00000 0.00000 0.00000 0.00000 1.91361 A26 1.92589 -0.00000 0.00000 -0.00000 -0.00000 1.92589 A27 1.94557 -0.00000 0.00000 0.00000 0.00000 1.94557 A28 1.92735 0.00000 0.00000 0.00000 0.00000 1.92735 A29 1.88481 0.00000 0.00000 0.00000 0.00000 1.88481 A30 1.91094 -0.00000 0.00000 -0.00000 -0.00000 1.91094 A31 1.90346 -0.00000 0.00000 -0.00000 -0.00000 1.90346 A32 1.89059 0.00000 0.00000 -0.00000 -0.00000 1.89059 A33 1.92333 0.00000 0.00000 0.00000 0.00000 1.92333 A34 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A35 1.93064 0.00000 0.00000 0.00000 0.00000 1.93064 A36 1.89681 -0.00000 0.00000 -0.00000 -0.00000 1.89681 A37 1.89567 -0.00000 0.00000 0.00000 0.00000 1.89567 A38 1.88984 -0.00000 0.00000 -0.00000 -0.00000 1.88984 A39 1.98237 0.00000 0.00000 0.00000 0.00000 1.98237 A40 2.14282 -0.00000 0.00000 -0.00000 -0.00000 2.14282 A41 2.15772 0.00000 0.00000 0.00000 0.00000 2.15772 A42 1.92753 -0.00000 0.00000 -0.00000 -0.00000 1.92753 A43 2.10674 -0.00000 0.00000 -0.00000 -0.00000 2.10674 A44 2.24865 0.00000 0.00000 0.00000 0.00000 2.24865 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08828 0.00000 0.00000 0.00000 0.00000 2.08828 A47 2.20485 -0.00000 0.00000 -0.00000 -0.00000 2.20485 A48 2.11523 0.00000 0.00000 0.00000 0.00000 2.11523 A49 2.09293 -0.00000 0.00000 0.00000 0.00000 2.09293 A50 2.07503 -0.00000 0.00000 -0.00000 -0.00000 2.07503 A51 2.10856 -0.00000 0.00000 0.00000 0.00000 2.10856 A52 2.09844 0.00000 0.00000 0.00000 0.00000 2.09844 A53 2.07604 -0.00000 0.00000 -0.00000 -0.00000 2.07604 A54 2.09029 -0.00000 0.00000 0.00000 0.00000 2.09029 A55 2.09989 0.00000 0.00000 -0.00000 -0.00000 2.09989 A56 2.09297 0.00000 0.00000 -0.00000 -0.00000 2.09297 A57 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09377 A58 2.09562 0.00000 0.00000 0.00000 0.00000 2.09562 A59 2.09378 0.00000 0.00000 -0.00000 -0.00000 2.09378 A60 2.09023 -0.00000 0.00000 -0.00000 -0.00000 2.09023 A61 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A62 2.09994 -0.00000 0.00000 -0.00000 -0.00000 2.09994 A63 2.10844 0.00000 0.00000 0.00000 0.00000 2.10844 A64 2.08255 -0.00000 0.00000 0.00000 0.00000 2.08255 A65 2.09216 -0.00000 0.00000 -0.00000 -0.00000 2.09216 A66 2.09985 0.00000 0.00000 0.00000 0.00000 2.09985 A67 2.14042 -0.00000 0.00000 -0.00000 -0.00000 2.14042 A68 2.04281 0.00000 0.00000 0.00000 0.00000 2.04281 A69 2.09460 0.00000 0.00000 0.00000 0.00000 2.09460 A70 2.08652 0.00000 0.00000 0.00000 0.00000 2.08652 A71 2.10207 -0.00000 0.00000 -0.00000 -0.00000 2.10207 A72 2.07032 0.00000 0.00000 0.00000 0.00000 2.07032 A73 2.07625 0.00000 0.00000 0.00000 0.00000 2.07626 A74 2.13661 -0.00000 0.00000 -0.00000 -0.00000 2.13661 A75 2.06268 -0.00000 0.00000 0.00000 0.00000 2.06268 A76 2.10028 0.00000 0.00000 0.00000 0.00000 2.10028 A77 2.12022 0.00000 0.00000 -0.00000 -0.00000 2.12022 A78 2.08244 -0.00000 0.00000 -0.00000 -0.00000 2.08244 A79 2.11981 -0.00000 0.00000 -0.00000 -0.00000 2.11981 A80 2.08094 0.00000 0.00000 0.00000 0.00000 2.08094 A81 2.08299 -0.00000 0.00000 -0.00000 -0.00000 2.08299 A82 2.05295 0.00000 0.00000 0.00000 0.00000 2.05295 A83 2.14724 0.00000 0.00000 0.00000 0.00000 2.14724 A84 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 A85 3.14243 0.00000 0.00000 0.00000 0.00000 3.14243 D1 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D2 3.11764 -0.00000 0.00000 -0.00000 -0.00000 3.11763 D3 0.00680 0.00000 0.00000 0.00000 0.00000 0.00680 D4 -3.11241 0.00000 0.00000 -0.00000 -0.00000 -3.11241 D5 1.26821 0.00000 0.00000 0.00000 0.00000 1.26821 D6 -0.83759 -0.00000 0.00000 0.00000 0.00000 -0.83759 D7 -2.93621 0.00000 0.00000 0.00000 0.00000 -2.93621 D8 0.00279 -0.00000 0.00000 -0.00000 -0.00000 0.00279 D9 3.11014 0.00000 0.00000 0.00000 0.00000 3.11014 D10 -0.00386 0.00000 0.00000 0.00000 0.00000 -0.00386 D11 -3.13549 -0.00000 0.00000 -0.00000 -0.00000 -3.13549 D12 -3.10744 0.00000 0.00000 -0.00000 -0.00000 -3.10744 D13 0.04412 -0.00000 0.00000 -0.00000 -0.00000 0.04412 D14 -1.56806 -0.00000 0.00000 -0.00001 -0.00001 -1.56807 D15 2.56940 -0.00000 0.00000 -0.00001 -0.00001 2.56939 D16 0.52870 -0.00000 0.00000 -0.00001 -0.00001 0.52869 D17 1.53180 -0.00000 0.00000 -0.00001 -0.00001 1.53179 D18 -0.61392 -0.00000 0.00000 -0.00001 -0.00001 -0.61393 D19 -2.65462 -0.00000 0.00000 -0.00001 -0.00001 -2.65464 D20 -0.00092 -0.00000 0.00000 -0.00000 -0.00000 -0.00092 D21 3.13317 0.00000 0.00000 0.00000 0.00000 3.13317 D22 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D23 -3.13523 0.00000 0.00000 -0.00000 -0.00000 -3.13523 D24 0.00303 -0.00000 0.00000 -0.00000 -0.00000 0.00303 D25 3.13421 0.00000 0.00000 0.00000 0.00000 3.13421 D26 -0.00791 0.00000 0.00000 0.00000 0.00000 -0.00791 D27 -3.12469 0.00000 0.00000 0.00000 0.00000 -3.12469 D28 0.01347 -0.00000 0.00000 -0.00000 -0.00000 0.01347 D29 3.14091 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-0.00000 0.00106 D121 3.13842 0.00000 0.00000 0.00000 0.00000 3.13842 D122 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D123 -0.00389 -0.00000 0.00000 0.00000 0.00000 -0.00389 D124 3.14058 -0.00000 0.00000 -0.00000 -0.00000 3.14058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000105 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-7.843343D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963930 7.975236 6.692539 2 9 0 -2.001261 10.812198 2.800646 3 9 0 2.380784 9.369803 -0.041614 4 8 0 1.081694 8.427958 4.472778 5 7 0 1.113065 11.199951 5.092888 6 7 0 2.115473 10.928007 5.952835 7 7 0 2.702503 12.609284 4.559573 8 7 0 -0.488441 7.381193 6.490050 9 7 0 3.763521 4.213865 11.973991 10 6 0 3.041955 11.797872 5.593183 11 6 0 1.480439 12.199208 4.271075 12 6 0 -0.110827 10.433503 5.113686 13 6 0 -0.055747 9.193712 4.181044 14 6 0 -1.351872 8.340597 4.376924 15 6 0 -1.362354 7.116079 3.454842 16 6 0 -1.474214 7.892845 5.806632 17 6 0 -2.183561 7.277738 8.049044 18 6 0 -0.863940 7.032999 7.768805 19 6 0 2.979740 4.694532 11.262892 20 6 0 0.123598 6.439556 8.679949 21 6 0 -0.114781 6.363635 10.059693 22 6 0 0.815686 5.790146 10.909668 23 6 0 2.015253 5.284744 10.389202 24 6 0 2.268885 5.362450 9.013685 25 6 0 1.328771 5.935281 8.172204 26 6 0 0.065413 9.648017 2.731832 27 6 0 1.181924 9.294126 1.974002 28 6 0 1.294462 9.726217 0.661785 29 6 0 0.328214 10.510797 0.052513 30 6 0 -0.790365 10.871019 0.796337 31 6 0 -0.900858 10.438657 2.107409 32 1 0 3.995475 11.851801 6.101325 33 1 0 0.834209 12.593219 3.499007 34 1 0 0.907116 7.988423 5.327388 35 1 0 -2.211778 8.973387 4.140057 36 1 0 -2.733604 7.070141 8.955699 37 1 0 -1.028491 6.771426 10.479519 38 1 0 0.624267 5.738245 11.976018 39 1 0 3.197571 4.971651 8.611803 40 1 0 1.519920 5.989523 7.106333 41 1 0 1.956949 8.682327 2.418509 42 1 0 0.450730 10.829921 -0.976328 43 1 0 -1.578967 11.482781 0.372260 44 1 0 -0.940219 11.085502 4.834441 45 1 0 -0.254944 10.108845 6.145721 46 1 0 -0.479325 6.499207 3.636944 47 1 0 -2.254905 6.511473 3.634830 48 1 0 -1.362595 7.423916 2.406347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911406 0.000000 3 F 8.709742 5.418604 0.000000 4 O 4.636741 4.240900 4.791079 0.000000 5 N 5.438709 3.886355 5.596397 2.840681 0.000000 6 N 5.921685 5.186252 6.199339 3.083750 1.348438 7 N 7.624461 5.333736 5.636369 4.485315 2.190196 8 N 2.553808 5.260429 7.406055 2.762323 4.370332 9 N 9.343459 12.685463 13.148020 9.012157 10.157751 10 C 7.203595 5.848405 6.171191 4.056384 2.080486 11 C 6.592256 4.025940 5.235975 3.797632 1.344936 12 C 4.083632 3.011196 5.823804 2.419727 1.444226 13 C 4.031106 2.882710 4.878374 1.401878 2.494510 14 C 2.845047 3.002527 5.874986 2.437019 3.842451 15 C 3.712934 3.807554 5.596031 2.954757 5.048654 16 C 1.735187 4.223311 7.158519 2.932265 4.259155 17 C 1.713355 6.330191 9.522013 4.977407 5.915265 18 C 2.540889 6.344954 8.774481 4.073720 5.332220 19 C 8.184031 11.569175 12.247806 7.977888 9.158270 20 C 3.980068 7.628972 9.473484 4.750998 6.042137 21 C 4.696023 8.720222 10.830572 6.075081 7.040363 22 C 6.069949 9.945472 11.627297 6.961492 7.949173 23 C 6.759906 10.211333 11.208178 6.764274 7.990906 24 C 6.292592 9.302459 9.903022 5.605943 7.126359 25 C 4.977761 7.982924 8.964903 4.467689 6.102907 26 C 5.259497 2.373014 3.623582 2.356324 3.013414 27 C 6.418112 3.622230 2.346423 2.646540 3.655730 28 C 7.587479 4.076257 1.342347 4.031676 4.673272 29 C 7.833086 3.615181 2.350270 4.944158 5.147457 30 C 6.919187 2.342432 3.607214 4.794723 4.710796 31 C 5.598940 1.353145 4.065700 3.683530 3.680834 32 H 7.988154 6.923590 6.819328 4.781735 3.122521 33 H 6.778663 3.420473 5.031729 4.284726 2.135278 34 H 4.104730 4.776692 5.736383 0.976743 3.226657 35 H 2.842042 2.284636 6.223756 3.354870 4.113400 36 H 2.448293 7.240441 10.601747 6.041254 6.839116 37 H 4.419989 8.731506 11.360852 6.578595 7.294785 38 H 6.767158 10.808600 12.676633 7.983884 8.800377 39 H 7.118229 9.742145 9.741279 5.792627 7.451151 40 H 4.921299 7.361783 7.953649 3.615746 5.600719 41 H 6.556094 4.511077 2.589298 2.247398 3.768671 42 H 8.866828 4.503122 2.594368 5.988346 6.116453 43 H 7.359819 2.554423 4.507282 5.764140 5.441632 44 H 4.149902 2.310158 6.143989 3.358791 2.072647 45 H 3.491404 3.838470 6.765822 2.722264 2.042161 46 H 4.205780 4.649470 5.472873 2.618297 5.172280 47 H 3.463366 4.388215 6.570837 3.938015 5.954073 48 H 4.608651 3.470420 4.877692 3.354517 5.254031 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432704 6.421979 0.000000 9 N 9.167884 11.250886 7.627893 0.000000 10 C 1.320751 1.357191 5.724956 9.937431 0.000000 11 C 2.201712 1.320922 5.658057 11.327536 2.085035 12 C 2.430045 3.599430 3.369505 10.037841 3.468639 13 C 3.295636 4.406514 2.967147 10.005784 4.286204 14 C 4.604418 5.890077 2.476141 10.045526 5.721691 15 C 5.732891 6.922340 3.169620 10.357284 6.774188 16 C 4.703131 6.422221 1.304069 8.888479 5.974159 17 C 6.016665 8.029659 2.305341 7.756307 7.332727 18 C 5.229315 7.356198 1.377481 6.858899 6.534015 19 C 8.234068 10.375676 6.482781 1.162331 9.088834 20 C 5.617020 7.854540 2.461083 5.390125 6.837871 21 C 6.532519 8.786157 3.730603 4.829831 7.710099 22 C 7.256532 9.507073 4.874956 3.508159 8.325506 23 C 7.178985 9.386468 5.085958 2.591288 8.153328 24 C 6.353563 8.517262 4.248165 3.509501 7.328856 25 C 5.520129 7.712365 2.867502 4.831652 6.629957 26 C 4.026907 4.366233 4.423737 11.341231 4.654998 27 C 4.401385 4.470751 5.181131 11.509712 4.777754 28 C 5.487583 5.048506 6.530433 12.823739 5.627093 29 C 6.179172 5.509491 7.204390 13.913099 6.302379 30 C 5.919173 5.420668 6.684939 13.783887 6.209305 31 C 4.911722 4.869183 5.359638 12.563993 5.435426 32 H 2.099964 2.150013 6.343733 9.637431 1.081812 33 H 3.230454 2.148390 6.153126 12.272725 3.145201 34 H 3.239207 5.016504 1.915226 8.159882 4.374938 35 H 5.082500 6.127471 3.320759 10.942018 6.139300 36 H 6.885773 8.919602 3.349169 7.712395 8.186271 37 H 6.903082 9.112995 4.071773 5.633643 8.106169 38 H 8.089256 10.321527 5.833802 3.489793 9.127151 39 H 6.612051 8.660202 4.888191 3.492685 7.465492 40 H 5.106257 7.190670 2.519933 5.646308 6.192183 41 H 4.190426 4.534424 4.924462 10.702247 4.578473 42 H 7.127011 6.235609 8.277836 14.915011 7.128103 43 H 6.715614 6.093733 7.445779 14.696241 6.979272 44 H 3.257739 3.958142 4.082530 10.968944 4.115929 45 H 2.515375 4.185040 2.759197 9.212360 3.745351 46 H 5.631217 6.950419 2.986335 9.629688 6.655985 47 H 6.631676 7.912923 3.468297 10.537649 7.735495 48 H 6.078913 6.931771 4.176434 11.319068 6.977641 11 12 13 14 15 11 C 0.000000 12 C 2.521872 0.000000 13 C 3.376533 1.552397 0.000000 14 C 4.787699 2.542295 1.564005 0.000000 15 C 5.880978 3.914509 2.559521 1.532902 0.000000 16 C 5.443590 2.965458 2.519294 1.503169 2.479273 17 C 7.205471 4.782406 4.812481 3.912268 4.669818 18 C 6.664829 4.379527 4.265429 3.667799 4.343454 19 C 10.365981 8.961034 8.922409 8.914775 9.256528 20 C 7.379212 5.359552 5.278038 4.930212 5.474256 21 C 8.372976 6.405219 6.524671 6.142690 6.763628 22 C 9.251426 7.484156 7.590654 7.340289 7.878856 23 C 9.248098 7.672093 7.623012 7.538121 7.927633 24 C 8.357946 6.825584 6.590668 6.593845 6.867448 25 C 7.380962 5.626809 5.335132 5.232165 5.557872 26 C 3.298506 2.514215 1.523577 2.534634 2.995325 27 C 3.715529 3.581480 2.532380 3.619858 3.661983 28 C 4.379183 4.721707 3.806811 4.767104 4.655390 29 C 4.687710 5.080769 4.350507 5.121815 5.094897 30 C 4.358262 4.392345 3.848281 4.420286 4.636205 31 C 3.667638 3.108356 2.562043 3.123454 3.614980 32 H 3.129842 4.455190 5.212036 6.625423 7.624779 33 H 1.081178 2.857386 3.579642 4.861530 5.901347 34 H 4.378950 2.657121 1.921960 2.475972 3.068861 35 H 4.904646 2.737496 2.167646 1.093602 2.154212 36 H 8.124727 5.740402 5.871780 4.948578 5.669379 37 H 8.619764 6.560875 6.817953 6.309401 7.041046 38 H 10.091740 8.347299 8.553613 8.271855 8.857512 39 H 8.603955 7.281081 6.931198 7.069755 7.210113 40 H 6.826451 5.136042 4.615937 4.606996 4.786441 41 H 4.003438 3.821819 2.723783 3.860112 3.813777 42 H 5.520008 6.128684 5.434352 6.172796 6.059304 43 H 5.007394 5.073218 4.697539 5.095314 5.349516 44 H 2.723473 1.091316 2.188170 2.813056 4.223483 45 H 3.300829 1.091452 2.176489 2.731043 4.174186 46 H 6.060760 4.218441 2.781335 2.167862 1.092443 47 H 6.834320 4.708121 3.511275 2.170683 1.092973 48 H 5.862036 4.237242 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735482 6.607681 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719647 3.026243 2.501491 3.716134 1.402242 22 C 5.975446 4.403586 3.772379 2.451177 2.423296 23 C 6.322857 5.203691 4.267626 1.428957 2.798839 24 C 5.540656 4.941976 3.762320 2.451604 2.423591 25 C 4.157489 3.762158 2.485095 3.717191 1.401621 26 C 3.860761 6.240901 5.750923 10.286365 6.758528 27 C 4.869056 7.231766 6.548129 10.520071 7.364669 28 C 6.123420 8.524277 7.900750 11.855020 8.744371 29 C 6.573607 8.983663 8.547367 12.904733 9.541988 30 C 5.868580 8.213065 7.959342 12.724444 9.089804 31 C 4.527047 6.851260 6.606911 11.483766 7.761482 32 H 6.758526 7.930709 7.043809 8.882567 7.136745 33 H 5.722540 7.619981 7.213246 11.281421 8.075561 34 H 2.430955 4.179087 3.163857 7.097584 3.775255 35 H 2.118737 4.261010 4.330079 9.797716 5.699552 36 H 3.489918 1.080586 2.214891 6.603708 2.938925 37 H 4.826191 2.738201 2.728272 4.581820 2.162382 38 H 6.863471 5.067056 4.646696 2.673227 3.406842 39 H 6.182874 5.881438 4.632027 2.674419 3.407154 40 H 3.778451 4.032861 2.685237 4.591847 2.151397 41 H 4.886261 7.128788 6.269240 9.755600 6.899046 42 H 7.638087 10.050613 9.624049 13.922550 10.612540 43 H 6.513910 8.773879 8.661450 13.618664 9.866638 44 H 3.379848 5.136014 5.003908 9.876009 6.124088 45 H 2.551912 3.918848 3.530737 8.121786 4.475409 46 H 2.763979 4.793450 4.183914 8.566042 5.079269 47 H 2.689682 4.480797 4.392781 9.428155 5.578142 48 H 3.434282 5.703979 5.399762 10.234442 6.521949 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426821 1.400862 0.000000 25 C 2.414528 2.788911 2.410298 1.385655 0.000000 26 C 8.032259 9.073206 9.026370 7.917263 6.706574 27 C 8.697564 9.605109 9.358695 8.136135 7.051320 28 C 10.080357 10.988220 10.717690 9.473447 8.413012 29 C 10.841534 11.849050 11.704909 10.515431 9.373679 30 C 10.323890 11.431279 11.449936 10.355103 9.124455 31 C 8.970092 10.101234 10.181092 9.138479 7.876128 32 H 7.917250 8.365099 8.089092 7.319469 6.812126 33 H 9.096752 10.059822 10.113529 9.206193 8.149325 34 H 5.106752 6.000219 5.844640 4.726408 3.533577 35 H 6.800757 8.070079 8.397958 7.541051 6.166343 36 H 2.928514 4.248981 5.272023 5.286253 4.290066 37 H 1.085087 2.132821 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158354 3.409018 3.873519 39 H 3.873716 3.409324 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394009 2.142933 1.084233 41 H 8.249612 9.042509 8.664810 7.390212 6.406706 42 H 11.918946 12.915472 12.742527 11.532532 10.412689 43 H 11.054224 12.213821 12.315568 11.266705 10.003441 44 H 7.090884 8.248174 8.557978 7.779316 6.543223 45 H 5.418987 6.518634 6.814168 6.092881 4.902390 46 H 6.434515 7.421074 7.300058 6.144447 4.914857 47 H 6.773541 7.929193 8.084594 7.121588 5.810550 48 H 7.826554 8.928638 8.928152 7.816278 6.534876 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395956 2.380279 2.723385 2.395500 1.384939 32 H 5.626325 5.611824 6.434452 7.199669 7.211733 33 H 3.139080 3.651104 4.059724 4.058428 3.592999 34 H 3.193685 3.609096 4.993778 5.875526 5.632160 35 H 2.761126 4.038796 4.995883 5.052050 4.099011 36 H 7.294961 8.307921 9.595262 10.023949 9.208585 37 H 8.336549 9.142963 10.512602 11.160018 10.517955 38 H 10.052542 10.629938 12.015197 12.846590 12.382723 39 H 8.139587 8.173557 9.456771 10.591355 10.572970 40 H 5.885272 6.113548 7.452913 8.462769 8.305569 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411440 3.870182 3.380227 2.164331 1.084429 44 H 2.738362 3.986807 4.924684 4.980567 4.046573 45 H 3.459715 4.486825 5.711446 6.134234 5.429871 46 H 3.321291 3.651944 4.734077 5.439956 5.222886 47 H 4.004645 4.723695 5.636628 5.958195 5.404402 48 H 2.663038 3.187347 3.924798 4.234171 3.847349 31 32 33 34 35 31 C 0.000000 32 H 6.474752 0.000000 33 H 3.096634 4.161173 0.000000 34 H 4.431781 5.006258 4.955041 0.000000 35 H 2.827930 7.117712 4.774114 3.479570 0.000000 36 H 7.848881 8.734542 8.544540 5.221372 5.204330 37 H 9.140958 8.379679 9.278495 5.636675 6.814512 38 H 11.036726 9.124288 10.903873 7.024783 8.939327 39 H 9.433579 7.367198 9.477049 5.013430 8.079075 40 H 7.116474 6.442415 7.555911 2.745137 5.623860 41 H 3.368759 5.269183 4.209881 3.169422 4.519594 42 H 3.389588 7.981393 4.825443 6.929591 6.059130 43 H 2.135596 8.002047 4.102808 6.553201 4.570975 44 H 2.802975 5.152987 2.684248 3.639717 2.561262 45 H 4.102919 4.594119 3.789916 2.552692 3.023434 46 H 4.246932 7.399140 6.235494 2.645296 3.062039 47 H 4.425972 8.583120 6.822661 3.878725 2.513590 48 H 3.064511 7.871972 5.722023 3.742023 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306224 0.000000 38 H 4.708670 2.457352 0.000000 39 H 6.300854 4.958543 4.304358 0.000000 40 H 4.762390 4.299320 4.957738 2.473260 0.000000 41 H 8.205808 8.805923 10.089085 7.325650 5.423826 42 H 11.086978 12.243198 13.918281 11.567053 9.481668 43 H 9.720083 11.164971 13.133969 11.536906 9.226415 44 H 6.026949 7.105347 9.057753 8.292704 6.097768 45 H 4.824256 5.524359 7.339449 6.662746 4.587126 46 H 5.804903 6.869972 8.446131 6.371987 4.036511 47 H 5.371490 6.958551 8.857930 7.541274 5.154907 48 H 6.700659 8.106385 9.918049 8.081857 5.697039 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953017 2.522812 0.000000 44 H 4.472758 5.980393 4.525140 0.000000 45 H 4.562843 7.193157 6.080591 1.772827 0.000000 46 H 3.490850 6.395495 6.058332 4.762408 4.401568 47 H 4.892010 6.872570 5.984577 4.908076 4.821359 48 H 3.550088 5.131423 4.545186 4.413758 4.734833 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305668 0.0724291 0.0656208 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9869316408 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" 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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 954. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 1363 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 954. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2450 1406. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 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 -0.000000054 -0.000000004 -0.000000007 2 9 0.000000185 0.000000703 0.000000399 3 9 0.000000102 0.000000860 0.000000183 4 8 0.000000011 0.000000106 -0.000000109 5 7 0.000000008 -0.000000001 0.000000532 6 7 0.000000323 -0.000000294 0.000000516 7 7 0.000000299 -0.000000070 0.000000815 8 7 -0.000000050 -0.000000144 -0.000000262 9 7 -0.000000418 -0.000001504 -0.000000779 10 6 0.000000277 -0.000000215 0.000000541 11 6 0.000000443 0.000000147 0.000000699 12 6 0.000000293 0.000000050 0.000000297 13 6 0.000000130 0.000000360 0.000000178 14 6 0.000000011 0.000000275 -0.000000057 15 6 -0.000000131 0.000000532 -0.000000249 16 6 -0.000000114 0.000000120 -0.000000229 17 6 -0.000000113 -0.000000208 -0.000000361 18 6 -0.000000273 -0.000000388 -0.000000026 19 6 -0.000000323 -0.000001342 -0.000000661 20 6 -0.000000226 -0.000000556 -0.000000384 21 6 -0.000000229 -0.000000799 -0.000000497 22 6 -0.000000266 -0.000001045 -0.000000512 23 6 -0.000000368 -0.000001043 -0.000000529 24 6 -0.000000325 -0.000000820 -0.000000661 25 6 -0.000000247 -0.000000597 -0.000000457 26 6 0.000000160 0.000000511 0.000000202 27 6 0.000000142 0.000000549 0.000000119 28 6 0.000000087 0.000000843 0.000000204 29 6 0.000000248 0.000000991 0.000000385 30 6 0.000000259 0.000000949 0.000000435 31 6 0.000000132 0.000000790 0.000000269 32 1 0.000000256 -0.000000438 0.000000642 33 1 0.000000350 0.000000343 0.000000774 34 1 -0.000000060 -0.000000043 -0.000000025 35 1 0.000000054 0.000000493 0.000000062 36 1 -0.000000098 -0.000000392 -0.000000329 37 1 -0.000000165 -0.000000805 -0.000000337 38 1 -0.000000275 -0.000001229 -0.000000512 39 1 -0.000000318 -0.000000852 -0.000000623 40 1 -0.000000232 -0.000000421 -0.000000480 41 1 0.000000031 0.000000432 0.000000064 42 1 0.000000251 0.000001185 0.000000446 43 1 0.000000288 0.000001111 0.000000542 44 1 0.000000222 0.000000226 0.000000444 45 1 0.000000088 -0.000000052 0.000000348 46 1 -0.000000137 0.000000417 -0.000000380 47 1 -0.000000160 0.000000554 -0.000000399 48 1 -0.000000067 0.000000717 -0.000000230 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001504 RMS 0.000000480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000117 RMS 0.000000034 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= -3.18D-11 DEPred=-7.84D-12 R= 4.06D+00 Trust test= 4.06D+00 RLast= 5.91D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 ITU= -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00208 0.00314 0.00342 0.00420 0.00693 Eigenvalues --- 0.00849 0.00956 0.01331 0.01483 0.01655 Eigenvalues --- 0.01805 0.01915 0.02037 0.02072 0.02078 Eigenvalues --- 0.02139 0.02150 0.02169 0.02184 0.02194 Eigenvalues --- 0.02203 0.02211 0.02219 0.02236 0.02242 Eigenvalues --- 0.02261 0.02269 0.02286 0.02295 0.02405 Eigenvalues --- 0.02449 0.02500 0.03199 0.04546 0.04780 Eigenvalues --- 0.04888 0.05064 0.05448 0.05546 0.05598 Eigenvalues --- 0.05845 0.05929 0.06537 0.06701 0.07449 Eigenvalues --- 0.07472 0.08510 0.08659 0.09840 0.12720 Eigenvalues --- 0.14921 0.15364 0.15819 0.15903 0.15961 Eigenvalues --- 0.15993 0.16001 0.16002 0.16010 0.16019 Eigenvalues --- 0.16028 0.16098 0.16137 0.16943 0.18126 Eigenvalues --- 0.19091 0.19489 0.20764 0.21668 0.22109 Eigenvalues --- 0.22191 0.22859 0.23070 0.23505 0.23795 Eigenvalues --- 0.24234 0.24562 0.24804 0.24900 0.25010 Eigenvalues --- 0.25114 0.25378 0.25755 0.26233 0.26706 Eigenvalues --- 0.27493 0.28591 0.29548 0.29970 0.30756 Eigenvalues --- 0.32719 0.33564 0.34462 0.34500 0.34552 Eigenvalues --- 0.34685 0.34731 0.34786 0.35066 0.35349 Eigenvalues --- 0.35419 0.35446 0.35482 0.35496 0.35556 Eigenvalues --- 0.35679 0.35915 0.35996 0.36440 0.37006 Eigenvalues --- 0.39749 0.40964 0.41539 0.42242 0.42531 Eigenvalues --- 0.42975 0.44035 0.45490 0.45689 0.46795 Eigenvalues --- 0.46915 0.46964 0.47452 0.47718 0.47839 Eigenvalues --- 0.48076 0.48761 0.49269 0.51544 0.51823 Eigenvalues --- 0.52971 0.54203 0.54352 0.56791 0.59576 Eigenvalues --- 0.62415 0.68012 1.26607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-2.05951495D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08477188D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001709 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 0.00000 0.00000 0.00000 0.00000 3.27903 R2 3.23777 -0.00000 0.00000 -0.00000 -0.00000 3.23777 R3 2.55707 0.00000 0.00000 0.00000 0.00000 2.55707 R4 2.53667 -0.00000 0.00000 0.00000 0.00000 2.53667 R5 2.64916 0.00000 0.00000 -0.00000 -0.00000 2.64916 R6 1.84578 0.00000 0.00000 0.00000 0.00000 1.84578 R7 2.54818 0.00000 0.00000 0.00000 0.00000 2.54818 R8 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R9 2.72919 -0.00000 0.00000 -0.00000 -0.00000 2.72919 R10 2.49586 0.00000 0.00000 -0.00000 -0.00000 2.49586 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49618 -0.00000 0.00000 -0.00000 -0.00000 2.49618 R13 2.46433 0.00000 0.00000 -0.00000 -0.00000 2.46433 R14 2.60306 0.00000 0.00000 0.00000 0.00000 2.60306 R15 2.19649 -0.00000 0.00000 -0.00000 -0.00000 2.19649 R16 2.04433 -0.00000 0.00000 -0.00000 -0.00000 2.04433 R17 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R18 2.93360 -0.00000 0.00000 -0.00000 -0.00000 2.93360 R19 2.06229 0.00000 0.00000 0.00000 0.00000 2.06229 R20 2.06255 0.00000 0.00000 0.00000 0.00000 2.06255 R21 2.95554 0.00000 0.00000 0.00000 0.00000 2.95554 R22 2.87914 0.00000 0.00000 0.00000 0.00000 2.87914 R23 2.89676 -0.00000 0.00000 -0.00000 -0.00000 2.89676 R24 2.84058 0.00000 0.00000 -0.00000 -0.00000 2.84058 R25 2.06661 0.00000 0.00000 0.00000 0.00000 2.06661 R26 2.06442 0.00000 0.00000 0.00000 0.00000 2.06442 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59095 -0.00000 0.00000 -0.00000 -0.00000 2.59094 R30 2.04201 -0.00000 0.00000 -0.00000 -0.00000 2.04201 R31 2.77577 -0.00000 0.00000 -0.00000 -0.00000 2.77577 R32 2.70034 0.00000 0.00000 0.00000 0.00000 2.70034 R33 2.64985 -0.00000 0.00000 -0.00000 -0.00000 2.64985 R34 2.64868 0.00000 0.00000 0.00000 0.00000 2.64868 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05052 -0.00000 0.00000 0.00000 0.00000 2.05052 R37 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64725 0.00000 0.00000 0.00000 0.00000 2.64725 R40 2.61851 -0.00000 0.00000 -0.00000 -0.00000 2.61851 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 2.63625 0.00000 0.00000 0.00000 0.00000 2.63625 R44 2.63798 0.00000 0.00000 0.00000 0.00000 2.63798 R45 2.61936 -0.00000 0.00000 0.00000 0.00000 2.61936 R46 2.04628 0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61876 -0.00000 0.00000 -0.00000 -0.00000 2.61876 R48 2.62818 -0.00000 0.00000 0.00000 0.00000 2.62818 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61715 -0.00000 0.00000 -0.00000 -0.00000 2.61715 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56465 0.00000 0.00000 0.00000 0.00000 1.56465 A2 1.85758 -0.00000 0.00000 0.00000 0.00000 1.85758 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.11036 0.00000 0.00000 0.00000 0.00000 2.11036 A5 2.25826 -0.00000 0.00000 -0.00000 -0.00000 2.25826 A6 1.78747 -0.00000 0.00000 -0.00000 -0.00000 1.78747 A7 1.78454 0.00000 0.00000 -0.00000 -0.00000 1.78454 A8 1.96018 0.00000 0.00000 -0.00000 -0.00000 1.96018 A9 2.01053 0.00000 0.00000 0.00000 0.00000 2.01053 A10 2.12142 -0.00000 0.00000 -0.00000 -0.00000 2.12142 A11 2.15121 -0.00000 0.00000 -0.00000 -0.00000 2.15121 A12 1.92827 0.00000 0.00000 0.00000 0.00000 1.92827 A13 2.14580 -0.00000 0.00000 -0.00000 -0.00000 2.14580 A14 2.20906 -0.00000 0.00000 -0.00000 -0.00000 2.20906 A15 1.96613 0.00000 0.00000 0.00000 0.00000 1.96613 A16 1.90001 -0.00000 0.00000 -0.00000 -0.00000 1.90001 A17 1.85811 -0.00000 0.00000 0.00000 0.00000 1.85811 A18 1.92877 -0.00000 0.00000 -0.00000 -0.00000 1.92877 A19 1.91261 -0.00000 0.00000 0.00000 0.00000 1.91261 A20 1.89580 -0.00000 0.00000 -0.00000 -0.00000 1.89580 A21 1.91772 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000098 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-7.141777D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963930 7.975235 6.692538 2 9 0 -2.001262 10.812193 2.800646 3 9 0 2.380793 9.369815 -0.041608 4 8 0 1.081695 8.427954 4.472778 5 7 0 1.113059 11.199951 5.092891 6 7 0 2.115475 10.928001 5.952827 7 7 0 2.702488 12.609296 4.559578 8 7 0 -0.488442 7.381186 6.490046 9 7 0 3.763520 4.213865 11.973990 10 6 0 3.041951 11.797873 5.593177 11 6 0 1.480423 12.199217 4.271086 12 6 0 -0.110830 10.433497 5.113689 13 6 0 -0.055747 9.193709 4.181044 14 6 0 -1.351871 8.340592 4.376921 15 6 0 -1.362349 7.116074 3.454838 16 6 0 -1.474214 7.892839 5.806629 17 6 0 -2.183560 7.277739 8.049043 18 6 0 -0.863940 7.032997 7.768803 19 6 0 2.979740 4.694532 11.262891 20 6 0 0.123598 6.439555 8.679948 21 6 0 -0.114768 6.363663 10.059695 22 6 0 0.815698 5.790175 10.909670 23 6 0 2.015252 5.284744 10.389201 24 6 0 2.268871 5.362421 9.013680 25 6 0 1.328758 5.935252 8.172199 26 6 0 0.065415 9.648017 2.731833 27 6 0 1.181928 9.294130 1.974005 28 6 0 1.294468 9.726224 0.661789 29 6 0 0.328220 10.510803 0.052516 30 6 0 -0.790361 10.871021 0.796339 31 6 0 -0.900856 10.438656 2.107409 32 1 0 3.995475 11.851800 6.101312 33 1 0 0.834185 12.593235 3.499028 34 1 0 0.907117 7.988419 5.327388 35 1 0 -2.211777 8.973380 4.140052 36 1 0 -2.733602 7.070144 8.955699 37 1 0 -1.028466 6.771478 10.479523 38 1 0 0.624290 5.738296 11.976024 39 1 0 3.197547 4.971600 8.611796 40 1 0 1.519896 5.989473 7.106325 41 1 0 1.956954 8.682332 2.418512 42 1 0 0.450738 10.829930 -0.976323 43 1 0 -1.578963 11.482783 0.372261 44 1 0 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6.330188 9.522013 4.977405 5.915258 18 C 2.540889 6.344952 8.774482 4.073719 5.332217 19 C 8.184030 11.569173 12.247804 7.977886 9.158268 20 C 3.980067 7.628970 9.473483 4.750996 6.042133 21 C 4.696024 8.720211 10.830563 6.075070 7.040340 22 C 6.069950 9.945462 11.627289 6.961482 7.949152 23 C 6.759905 10.211330 11.208176 6.764272 7.990903 24 C 6.292591 9.302465 9.903028 5.605950 7.126377 25 C 4.977760 7.982930 8.964911 4.467698 6.102927 26 C 5.259497 2.373014 3.623582 2.356324 3.013412 27 C 6.418113 3.622230 2.346423 2.646539 3.655729 28 C 7.587480 4.076257 1.342347 4.031676 4.673270 29 C 7.833086 3.615181 2.350270 4.944157 5.147454 30 C 6.919186 2.342432 3.607214 4.794723 4.710793 31 C 5.598939 1.353145 4.065700 3.683530 3.680832 32 H 7.988155 6.923585 6.819304 4.781732 3.122521 33 H 6.778650 3.420469 5.031752 4.284741 2.135278 34 H 4.104730 4.776693 5.736383 0.976743 3.226661 35 H 2.842043 2.284636 6.223756 3.354870 4.113399 36 H 2.448293 7.240438 10.601748 6.041252 6.839108 37 H 4.419990 8.731487 11.360836 6.578578 7.294745 38 H 6.767159 10.808585 12.676620 7.983870 8.800345 39 H 7.118228 9.742156 9.741292 5.792641 7.451183 40 H 4.921297 7.361797 7.953666 3.615769 5.600760 41 H 6.556095 4.511077 2.589298 2.247397 3.768669 42 H 8.866829 4.503122 2.594367 5.988346 6.116449 43 H 7.359818 2.554423 4.507282 5.764140 5.441629 44 H 4.149893 2.310159 6.143988 3.358791 2.072646 45 H 3.491397 3.838473 6.765822 2.722265 2.042161 46 H 4.205785 4.649470 5.472875 2.618294 5.172280 47 H 3.463374 4.388216 6.570840 3.938013 5.954073 48 H 4.608656 3.470421 4.877695 3.354515 5.254031 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432707 6.421984 0.000000 9 N 9.167883 11.250891 7.627892 0.000000 10 C 1.320751 1.357191 5.724961 9.937435 0.000000 11 C 2.201712 1.320922 5.658060 11.327538 2.085035 12 C 2.430045 3.599429 3.369504 10.037836 3.468639 13 C 3.295632 4.406515 2.967146 10.005781 4.286201 14 C 4.604417 5.890078 2.476140 10.045524 5.721691 15 C 5.732887 6.922342 3.169619 10.357282 6.774185 16 C 4.703133 6.422223 1.304069 8.888479 5.974162 17 C 6.016664 8.029653 2.305341 7.756307 7.332726 18 C 5.229316 7.356197 1.377481 6.858899 6.534017 19 C 8.234068 10.375681 6.482780 1.162331 9.088838 20 C 5.617020 7.854541 2.461083 5.390125 6.837873 21 C 6.532498 8.786133 3.730600 4.829832 7.710078 22 C 7.256513 9.507053 4.874954 3.508159 8.325488 23 C 7.178985 9.386472 5.085958 2.591289 8.153332 24 C 6.353584 8.517291 4.248166 3.509500 7.328884 25 C 5.520152 7.712394 2.867504 4.831652 6.629986 26 C 4.026898 4.366232 4.423737 11.341228 4.654991 27 C 4.401372 4.470751 5.181131 11.509709 4.777742 28 C 5.487568 5.048503 6.530433 12.823736 5.627078 29 C 6.179159 5.509485 7.204390 13.913096 6.302365 30 C 5.919164 5.420661 6.684939 13.783884 6.209294 31 C 4.911716 4.869178 5.359638 12.563990 5.435418 32 H 2.099964 2.150013 6.343738 9.637438 1.081812 33 H 3.230455 2.148390 6.153128 12.272727 3.145201 34 H 3.239205 5.016512 1.915226 8.159879 4.374940 35 H 5.082500 6.127469 3.320758 10.942017 6.139299 36 H 6.885772 8.919594 3.349169 7.712394 8.186269 37 H 6.903045 9.112951 4.071768 5.633644 8.106129 38 H 8.089225 10.321492 5.833799 3.489793 9.127118 39 H 6.612088 8.660251 4.888194 3.492684 7.465539 40 H 5.106303 7.190723 2.519937 5.646308 6.192236 41 H 4.190410 4.534427 4.924463 10.702244 4.578461 42 H 7.126997 6.235602 8.277836 14.915007 7.128087 43 H 6.715607 6.093725 7.445779 14.696238 6.979262 44 H 3.257741 3.958139 4.082527 10.968938 4.115929 45 H 2.515380 4.185040 2.759196 9.212354 3.745355 46 H 5.631210 6.950422 2.986334 9.629686 6.655982 47 H 6.631673 7.912924 3.468296 10.537648 7.735493 48 H 6.078907 6.931772 4.176433 11.319066 6.977636 11 12 13 14 15 11 C 0.000000 12 C 2.521871 0.000000 13 C 3.376538 1.552397 0.000000 14 C 4.787701 2.542295 1.564006 0.000000 15 C 5.880982 3.914509 2.559521 1.532902 0.000000 16 C 5.443590 2.965456 2.519294 1.503169 2.479273 17 C 7.205463 4.782398 4.812478 3.912269 4.669823 18 C 6.664826 4.379522 4.265427 3.667799 4.343456 19 C 10.365983 8.961029 8.922406 8.914774 9.256527 20 C 7.379211 5.359546 5.278035 4.930212 5.474256 21 C 8.372952 6.405197 6.524659 6.142687 6.763632 22 C 9.251405 7.484137 7.590644 7.340286 7.878859 23 C 9.248099 7.672087 7.623009 7.538120 7.927632 24 C 8.357968 6.825593 6.590674 6.593846 6.867443 25 C 7.380986 5.626820 5.335139 5.232166 5.557867 26 C 3.298511 2.514215 1.523577 2.534634 2.995326 27 C 3.715537 3.581480 2.532380 3.619859 3.661985 28 C 4.379189 4.721706 3.806811 4.767105 4.655393 29 C 4.687712 5.080768 4.350507 5.121816 5.094899 30 C 4.358261 4.392346 3.848281 4.420287 4.636207 31 C 3.667637 3.108357 2.562043 3.123455 3.614981 32 H 3.129842 4.455190 5.212031 6.625422 7.624775 33 H 1.081178 2.857385 3.579651 4.861534 5.901356 34 H 4.378958 2.657120 1.921961 2.475972 3.068860 35 H 4.904644 2.737497 2.167646 1.093602 2.154212 36 H 8.124716 5.740394 5.871777 4.948579 5.669384 37 H 8.619720 6.560840 6.817934 6.309395 7.041052 38 H 10.091706 8.347272 8.553597 8.271851 8.857517 39 H 8.603995 7.281101 6.931210 7.069757 7.210106 40 H 6.826497 5.136070 4.615955 4.607000 4.786430 41 H 4.003448 3.821817 2.723782 3.860113 3.813779 42 H 5.520009 6.128684 5.434352 6.172797 6.059306 43 H 5.007390 5.073219 4.697539 5.095315 5.349518 44 H 2.723469 1.091316 2.188169 2.813054 4.223482 45 H 3.300827 1.091453 2.176489 2.731044 4.174187 46 H 6.060766 4.218440 2.781334 2.167862 1.092443 47 H 6.834323 4.708121 3.511275 2.170684 1.092973 48 H 5.862040 4.237242 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735481 6.607681 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719645 3.026245 2.501490 3.716134 1.402242 22 C 5.975444 4.403588 3.772379 2.451178 2.423296 23 C 6.322856 5.203691 4.267625 1.428957 2.798838 24 C 5.540657 4.941974 3.762319 2.451604 2.423591 25 C 4.157490 3.762156 2.485095 3.717191 1.401621 26 C 3.860761 6.240900 5.750921 10.286362 6.758526 27 C 4.869057 7.231766 6.548129 10.520068 7.364667 28 C 6.123421 8.524277 7.900750 11.855017 8.744370 29 C 6.573608 8.983662 8.547366 12.904731 9.541986 30 C 5.868580 8.213063 7.959341 12.724441 9.089802 31 C 4.527047 6.851258 6.606910 11.483764 7.761480 32 H 6.758529 7.930711 7.043813 8.882573 7.136749 33 H 5.722539 7.619969 7.213242 11.281422 8.075558 34 H 2.430956 4.179086 3.163856 7.097581 3.775253 35 H 2.118737 4.261010 4.330079 9.797715 5.699552 36 H 3.489918 1.080586 2.214890 6.603707 2.938924 37 H 4.826187 2.738206 2.728271 4.581821 2.162382 38 H 6.863469 5.067059 4.646696 2.673227 3.406842 39 H 6.182875 5.881435 4.632026 2.674418 3.407154 40 H 3.778453 4.032857 2.685236 4.591847 2.151397 41 H 4.886262 7.128788 6.269240 9.755597 6.899045 42 H 7.638088 10.050613 9.624049 13.922547 10.612538 43 H 6.513910 8.773877 8.661448 13.618662 9.866636 44 H 3.379843 5.136004 5.003900 9.876003 6.124080 45 H 2.551911 3.918839 3.530731 8.121780 4.475402 46 H 2.763979 4.793454 4.183916 8.566040 5.079270 47 H 2.689683 4.480803 4.392783 9.428154 5.578144 48 H 3.434282 5.703983 5.399763 10.234441 6.521949 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426822 1.400862 0.000000 25 C 2.414528 2.788912 2.410298 1.385655 0.000000 26 C 8.032248 9.073196 9.026367 7.917269 6.706581 27 C 8.697554 9.605100 9.358693 8.136142 7.051328 28 C 10.080348 10.988211 10.717688 9.473454 8.413020 29 C 10.841524 11.849041 11.704906 10.515437 9.373686 30 C 10.323879 11.431269 11.449934 10.355108 9.124461 31 C 8.970081 10.101225 10.181089 9.138485 7.876135 32 H 7.917231 8.365082 8.089098 7.319501 6.812158 33 H 9.096726 10.059801 10.113528 9.206214 8.149348 34 H 5.106742 6.000210 5.844637 4.726414 3.533585 35 H 6.800753 8.070076 8.397957 7.541053 6.166345 36 H 2.928518 4.248984 5.272021 5.286248 4.290061 37 H 1.085087 2.132821 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158354 3.409018 3.873519 39 H 3.873716 3.409324 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394010 2.142933 1.084233 41 H 8.249602 9.042500 8.664808 7.390219 6.406714 42 H 11.918936 12.915462 12.742525 11.532537 10.412696 43 H 11.054213 12.213811 12.315566 11.266711 10.003448 44 H 7.090861 8.248154 8.557971 7.779323 6.543231 45 H 5.418963 6.518614 6.814161 6.092889 4.902402 46 H 6.434520 7.421077 7.300056 6.144440 4.914850 47 H 6.773550 7.929200 8.084593 7.121579 5.810541 48 H 7.826556 8.928640 8.928151 7.816274 6.534871 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395957 2.380279 2.723385 2.395500 1.384939 32 H 5.626315 5.611808 6.434432 7.199650 7.211719 33 H 3.139093 3.651125 4.059746 4.058444 3.593007 34 H 3.193686 3.609097 4.993778 5.875527 5.632161 35 H 2.761126 4.038796 4.995883 5.052050 4.099010 36 H 7.294959 8.307921 9.595262 10.023949 9.208584 37 H 8.336531 9.142946 10.512586 11.160001 10.517938 38 H 10.052528 10.629924 12.015183 12.846576 12.382708 39 H 8.139599 8.173570 9.456784 10.591368 10.572982 40 H 5.885290 6.113566 7.452930 8.462785 8.305584 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411441 3.870182 3.380227 2.164331 1.084430 44 H 2.738362 3.986807 4.924684 4.980568 4.046574 45 H 3.459716 4.486824 5.711446 6.134234 5.429872 46 H 3.321291 3.651945 4.734079 5.439958 5.222887 47 H 4.004647 4.723697 5.636631 5.958198 5.404404 48 H 2.663039 3.187349 3.924801 4.234174 3.847352 31 32 33 34 35 31 C 0.000000 32 H 6.474742 0.000000 33 H 3.096640 4.161173 0.000000 34 H 4.431781 5.006259 4.955053 0.000000 35 H 2.827929 7.117711 4.774112 3.479570 0.000000 36 H 7.848879 8.734543 8.544525 5.221370 5.204331 37 H 9.140939 8.379641 9.278450 5.636659 6.814506 38 H 11.036711 9.124256 10.903838 7.024770 8.939323 39 H 9.433591 7.367250 9.477087 5.013442 8.079079 40 H 7.116489 6.442470 7.555955 2.745159 5.623865 41 H 3.368759 5.269166 4.209903 3.169421 4.519594 42 H 3.389588 7.981372 4.825458 6.929591 6.059130 43 H 2.135596 8.002035 4.102811 6.553202 4.570974 44 H 2.802975 5.152989 2.684240 3.639716 2.561261 45 H 4.102921 4.594124 3.789912 2.552692 3.023436 46 H 4.246933 7.399134 6.235505 2.645293 3.062039 47 H 4.425974 8.583117 6.822667 3.878724 2.513591 48 H 3.064512 7.871965 5.722034 3.742022 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306237 0.000000 38 H 4.708675 2.457353 0.000000 39 H 6.300848 4.958543 4.304358 0.000000 40 H 4.762382 4.299319 4.957738 2.473261 0.000000 41 H 8.205808 8.805907 10.089071 7.325664 5.423845 42 H 11.086978 12.243181 13.918266 11.567066 9.481683 43 H 9.720081 11.164953 13.133954 11.536918 9.226429 44 H 6.026939 7.105311 9.057725 8.292721 6.097792 45 H 4.824247 5.524321 7.339420 6.662765 4.587155 46 H 5.804908 6.869980 8.446137 6.371977 4.036497 47 H 5.371498 6.958567 8.857942 7.541259 5.154887 48 H 6.700663 8.106389 9.918053 8.081851 5.697031 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953018 2.522813 0.000000 44 H 4.472757 5.980394 4.525142 0.000000 45 H 4.562842 7.193157 6.080593 1.772827 0.000000 46 H 3.490851 6.395498 6.058333 4.762406 4.401566 47 H 4.892011 6.872574 5.984579 4.908075 4.821359 48 H 3.550089 5.131427 4.545188 4.413757 4.734834 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305668 0.0724291 0.0656209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9870661527 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= 0.000020 0.000003 -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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 182. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2269 259. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 945. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3638 725. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 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 -0.000000043 0.000000079 -0.000000199 2 9 0.000000231 0.000000693 0.000000420 3 9 0.000000119 0.000000841 0.000000174 4 8 -0.000000019 0.000000113 0.000000074 5 7 0.000000361 0.000000005 0.000000462 6 7 0.000000154 -0.000000228 0.000000476 7 7 0.000000355 -0.000000061 0.000000762 8 7 -0.000000099 -0.000000106 -0.000000193 9 7 -0.000000380 -0.000001534 -0.000000734 10 6 0.000000286 -0.000000251 0.000000666 11 6 0.000000292 0.000000165 0.000000664 12 6 0.000000062 0.000000127 0.000000391 13 6 0.000000026 0.000000180 0.000000105 14 6 -0.000000016 0.000000412 -0.000000039 15 6 -0.000000092 0.000000510 -0.000000299 16 6 -0.000000042 0.000000090 -0.000000097 17 6 -0.000000146 -0.000000301 -0.000000191 18 6 -0.000000113 -0.000000287 -0.000000435 19 6 -0.000000612 -0.000001159 -0.000000903 20 6 -0.000000188 -0.000000595 -0.000000402 21 6 -0.000000194 -0.000000854 -0.000000281 22 6 -0.000000173 -0.000001119 -0.000000537 23 6 -0.000000221 -0.000001109 -0.000000579 24 6 -0.000000279 -0.000000846 -0.000000373 25 6 -0.000000186 -0.000000608 -0.000000476 26 6 0.000000085 0.000000550 0.000000221 27 6 0.000000075 0.000000592 0.000000160 28 6 0.000000177 0.000000796 0.000000237 29 6 0.000000184 0.000001013 0.000000369 30 6 0.000000232 0.000000974 0.000000416 31 6 0.000000230 0.000000698 0.000000391 32 1 0.000000287 -0.000000435 0.000000656 33 1 0.000000374 0.000000299 0.000000759 34 1 -0.000000028 0.000000012 -0.000000179 35 1 0.000000044 0.000000447 0.000000067 36 1 -0.000000185 -0.000000382 -0.000000278 37 1 -0.000000221 -0.000000831 -0.000000340 38 1 -0.000000314 -0.000001244 -0.000000552 39 1 -0.000000360 -0.000000795 -0.000000655 40 1 -0.000000227 -0.000000387 -0.000000465 41 1 0.000000044 0.000000422 0.000000030 42 1 0.000000244 0.000001190 0.000000422 43 1 0.000000298 0.000001110 0.000000535 44 1 0.000000226 0.000000230 0.000000477 45 1 0.000000153 -0.000000095 0.000000261 46 1 -0.000000170 0.000000400 -0.000000383 47 1 -0.000000157 0.000000568 -0.000000390 48 1 -0.000000074 0.000000711 -0.000000212 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001534 RMS 0.000000480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000287 RMS 0.000000039 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= 2.68D-11 DEPred=-7.14D-12 R=-3.76D+00 Trust test=-3.76D+00 RLast= 5.74D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 ITU= -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00208 0.00314 0.00342 0.00420 0.00693 Eigenvalues --- 0.00849 0.00956 0.01331 0.01483 0.01655 Eigenvalues --- 0.01805 0.01915 0.02037 0.02072 0.02078 Eigenvalues --- 0.02139 0.02150 0.02169 0.02184 0.02194 Eigenvalues --- 0.02203 0.02211 0.02219 0.02236 0.02242 Eigenvalues --- 0.02261 0.02269 0.02286 0.02295 0.02405 Eigenvalues --- 0.02449 0.02500 0.03199 0.04546 0.04780 Eigenvalues --- 0.04888 0.05064 0.05448 0.05546 0.05598 Eigenvalues --- 0.05845 0.05929 0.06537 0.06701 0.07449 Eigenvalues --- 0.07472 0.08510 0.08659 0.09840 0.12720 Eigenvalues --- 0.14921 0.15364 0.15819 0.15903 0.15961 Eigenvalues --- 0.15993 0.16001 0.16002 0.16010 0.16019 Eigenvalues --- 0.16028 0.16098 0.16137 0.16943 0.18126 Eigenvalues --- 0.19091 0.19489 0.20764 0.21668 0.22109 Eigenvalues --- 0.22191 0.22859 0.23070 0.23505 0.23795 Eigenvalues --- 0.24234 0.24562 0.24804 0.24900 0.25010 Eigenvalues --- 0.25114 0.25378 0.25755 0.26233 0.26706 Eigenvalues --- 0.27493 0.28591 0.29548 0.29970 0.30756 Eigenvalues --- 0.32719 0.33564 0.34462 0.34500 0.34552 Eigenvalues --- 0.34685 0.34731 0.34786 0.35066 0.35349 Eigenvalues --- 0.35419 0.35446 0.35482 0.35496 0.35556 Eigenvalues --- 0.35679 0.35915 0.35996 0.36440 0.37006 Eigenvalues --- 0.39749 0.40964 0.41539 0.42242 0.42531 Eigenvalues --- 0.42975 0.44035 0.45490 0.45689 0.46795 Eigenvalues --- 0.46915 0.46964 0.47452 0.47718 0.47839 Eigenvalues --- 0.48076 0.48761 0.49269 0.51544 0.51823 Eigenvalues --- 0.52971 0.54203 0.54352 0.56791 0.59576 Eigenvalues --- 0.62415 0.68012 1.26607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-2.78844587D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08477192D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002040 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 -0.00000 0.00000 -0.00000 -0.00000 3.27903 R2 3.23777 0.00000 0.00000 0.00000 0.00000 3.23777 R3 2.55707 -0.00000 0.00000 -0.00000 -0.00000 2.55707 R4 2.53667 0.00000 0.00000 -0.00000 -0.00000 2.53667 R5 2.64916 -0.00000 0.00000 0.00000 0.00000 2.64916 R6 1.84578 -0.00000 0.00000 -0.00000 -0.00000 1.84578 R7 2.54818 -0.00000 0.00000 -0.00000 -0.00000 2.54818 R8 2.54156 0.00000 0.00000 -0.00000 -0.00000 2.54156 R9 2.72919 0.00000 0.00000 0.00000 0.00000 2.72919 R10 2.49586 -0.00000 0.00000 0.00000 0.00000 2.49586 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49618 0.00000 0.00000 0.00000 0.00000 2.49618 R13 2.46433 0.00000 0.00000 0.00000 0.00000 2.46433 R14 2.60306 -0.00000 0.00000 -0.00000 -0.00000 2.60306 R15 2.19649 0.00000 0.00000 0.00000 0.00000 2.19649 R16 2.04433 0.00000 0.00000 0.00000 0.00000 2.04433 R17 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R18 2.93360 0.00000 0.00000 0.00000 0.00000 2.93360 R19 2.06229 -0.00000 0.00000 -0.00000 -0.00000 2.06229 R20 2.06255 -0.00000 0.00000 -0.00000 -0.00000 2.06255 R21 2.95554 -0.00000 0.00000 -0.00000 -0.00000 2.95554 R22 2.87914 -0.00000 0.00000 -0.00000 -0.00000 2.87914 R23 2.89676 0.00000 0.00000 0.00000 0.00000 2.89676 R24 2.84058 -0.00000 0.00000 0.00000 0.00000 2.84058 R25 2.06661 -0.00000 0.00000 0.00000 0.00000 2.06661 R26 2.06442 -0.00000 0.00000 0.00000 0.00000 2.06442 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06500 -0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59094 0.00000 0.00000 0.00000 0.00000 2.59095 R30 2.04201 0.00000 0.00000 -0.00000 -0.00000 2.04201 R31 2.77577 0.00000 0.00000 0.00000 0.00000 2.77577 R32 2.70034 -0.00000 0.00000 -0.00000 -0.00000 2.70034 R33 2.64985 0.00000 0.00000 0.00000 0.00000 2.64985 R34 2.64868 0.00000 0.00000 -0.00000 -0.00000 2.64868 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05052 0.00000 0.00000 -0.00000 -0.00000 2.05052 R37 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64725 -0.00000 0.00000 -0.00000 -0.00000 2.64725 R40 2.61851 -0.00000 0.00000 0.00000 0.00000 2.61851 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 2.63625 0.00000 0.00000 0.00000 0.00000 2.63625 R44 2.63798 -0.00000 0.00000 -0.00000 -0.00000 2.63798 R45 2.61936 0.00000 0.00000 -0.00000 -0.00000 2.61936 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61876 0.00000 0.00000 0.00000 0.00000 2.61876 R48 2.62818 -0.00000 0.00000 -0.00000 -0.00000 2.62818 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61715 0.00000 0.00000 0.00000 0.00000 2.61715 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56465 -0.00000 0.00000 0.00000 0.00000 1.56465 A2 1.85758 0.00000 0.00000 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-0.00000 0.01441 D103 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D104 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D105 -0.01260 0.00000 0.00000 0.00000 0.00000 -0.01260 D106 3.12606 0.00000 0.00000 0.00000 0.00000 3.12607 D107 -3.13848 0.00000 0.00000 -0.00000 -0.00000 -3.13848 D108 0.00019 0.00000 0.00000 -0.00000 -0.00000 0.00019 D109 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D110 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D111 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D112 -3.14090 -0.00000 0.00000 -0.00000 -0.00000 -3.14090 D113 -3.14117 -0.00000 0.00000 -0.00000 -0.00000 -3.14117 D114 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D115 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D116 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D117 0.00007 -0.00000 0.00000 -0.00000 -0.00000 0.00007 D118 -3.14079 -0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D120 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D121 3.13842 0.00000 0.00000 0.00000 0.00000 3.13842 D122 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D123 -0.00389 -0.00000 0.00000 0.00000 0.00000 -0.00389 D124 3.14058 -0.00000 0.00000 -0.00000 -0.00000 3.14058 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 0.000020 0.000004 NO Predicted change in Energy=-9.800942D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963930 7.975237 6.692540 2 9 0 -2.001261 10.812199 2.800647 3 9 0 2.380783 9.369801 -0.041614 4 8 0 1.081694 8.427958 4.472778 5 7 0 1.113066 11.199952 5.092887 6 7 0 2.115474 10.928008 5.952834 7 7 0 2.702505 12.609284 4.559570 8 7 0 -0.488441 7.381194 6.490051 9 7 0 3.763520 4.213864 11.973991 10 6 0 3.041956 11.797872 5.593181 11 6 0 1.480441 12.199207 4.271073 12 6 0 -0.110826 10.433504 5.113686 13 6 0 -0.055747 9.193713 4.181044 14 6 0 -1.351872 8.340598 4.376925 15 6 0 -1.362355 7.116080 3.454843 16 6 0 -1.474214 7.892846 5.806633 17 6 0 -2.183561 7.277738 8.049045 18 6 0 -0.863940 7.032999 7.768806 19 6 0 2.979740 4.694531 11.262892 20 6 0 0.123598 6.439556 8.679950 21 6 0 -0.114783 6.363629 10.059693 22 6 0 0.815683 5.790140 10.909667 23 6 0 2.015253 5.284743 10.389202 24 6 0 2.268887 5.362456 9.013686 25 6 0 1.328774 5.935286 8.172206 26 6 0 0.065413 9.648017 2.731832 27 6 0 1.181923 9.294125 1.974002 28 6 0 1.294461 9.726215 0.661784 29 6 0 0.328213 10.510795 0.052512 30 6 0 -0.790365 10.871018 0.796336 31 6 0 -0.900857 10.438657 2.107409 32 1 0 3.995476 11.851802 6.101324 33 1 0 0.834211 12.593217 3.499004 34 1 0 0.907116 7.988424 5.327389 35 1 0 -2.211777 8.973388 4.140058 36 1 0 -2.733605 7.070141 8.955699 37 1 0 -1.028496 6.771415 10.479519 38 1 0 0.624262 5.738233 11.976017 39 1 0 3.197576 4.971662 8.611805 40 1 0 1.519925 5.989534 7.106335 41 1 0 1.956949 8.682325 2.418508 42 1 0 0.450729 10.829919 -0.976328 43 1 0 -1.578967 11.482781 0.372259 44 1 0 -0.940218 11.085503 4.834441 45 1 0 -0.254943 10.108846 6.145721 46 1 0 -0.479326 6.499207 3.636945 47 1 0 -2.254905 6.511474 3.634832 48 1 0 -1.362597 7.423917 2.406348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911407 0.000000 3 F 8.709741 5.418604 0.000000 4 O 4.636741 4.240900 4.791079 0.000000 5 N 5.438711 3.886354 5.596397 2.840681 0.000000 6 N 5.921686 5.186251 6.199340 3.083751 1.348438 7 N 7.624463 5.333736 5.636369 4.485314 2.190196 8 N 2.553808 5.260430 7.406055 2.762323 4.370332 9 N 9.343459 12.685463 13.148019 9.012157 10.157752 10 C 7.203596 5.848405 6.171191 4.056384 2.080486 11 C 6.592257 4.025940 5.235974 3.797631 1.344936 12 C 4.083633 3.011196 5.823805 2.419727 1.444226 13 C 4.031107 2.882710 4.878374 1.401878 2.494510 14 C 2.845047 3.002527 5.874986 2.437019 3.842450 15 C 3.712933 3.807554 5.596030 2.954757 5.048654 16 C 1.735187 4.223311 7.158519 2.932265 4.259155 17 C 1.713355 6.330192 9.522013 4.977407 5.915267 18 C 2.540889 6.344955 8.774482 4.073721 5.332222 19 C 8.184031 11.569175 12.247806 7.977888 9.158271 20 C 3.980068 7.628973 9.473484 4.750998 6.042138 21 C 4.696023 8.720225 10.830574 6.075083 7.040369 22 C 6.069949 9.945474 11.627299 6.961493 7.949179 23 C 6.759906 10.211333 11.208178 6.764275 7.990907 24 C 6.292593 9.302458 9.903020 5.605942 7.126356 25 C 4.977762 7.982922 8.964901 4.467687 6.102904 26 C 5.259498 2.373014 3.623582 2.356324 3.013414 27 C 6.418112 3.622230 2.346423 2.646540 3.655730 28 C 7.587479 4.076257 1.342347 4.031676 4.673273 29 C 7.833086 3.615181 2.350270 4.944158 5.147457 30 C 6.919187 2.342432 3.607214 4.794723 4.710796 31 C 5.598941 1.353145 4.065700 3.683530 3.680834 32 H 7.988155 6.923590 6.819329 4.781735 3.122521 33 H 6.778664 3.420472 5.031727 4.284725 2.135277 34 H 4.104730 4.776692 5.736383 0.976743 3.226657 35 H 2.842042 2.284636 6.223756 3.354870 4.113399 36 H 2.448292 7.240441 10.601747 6.041254 6.839117 37 H 4.419989 8.731511 11.360855 6.578599 7.294795 38 H 6.767158 10.808603 12.676636 7.983887 8.800385 39 H 7.118230 9.742142 9.741275 5.792623 7.451145 40 H 4.921300 7.361779 7.953645 3.615741 5.600711 41 H 6.556094 4.511077 2.589298 2.247398 3.768671 42 H 8.866828 4.503122 2.594368 5.988346 6.116453 43 H 7.359819 2.554423 4.507282 5.764140 5.441632 44 H 4.149903 2.310158 6.143989 3.358791 2.072647 45 H 3.491405 3.838470 6.765823 2.722264 2.042161 46 H 4.205779 4.649470 5.472872 2.618297 5.172280 47 H 3.463365 4.388215 6.570837 3.938015 5.954073 48 H 4.608651 3.470420 4.877692 3.354517 5.254031 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432704 6.421979 0.000000 9 N 9.167885 11.250887 7.627893 0.000000 10 C 1.320751 1.357191 5.724957 9.937432 0.000000 11 C 2.201712 1.320922 5.658057 11.327537 2.085035 12 C 2.430045 3.599430 3.369506 10.037841 3.468639 13 C 3.295637 4.406513 2.967147 10.005784 4.286204 14 C 4.604419 5.890077 2.476141 10.045526 5.721691 15 C 5.732892 6.922340 3.169621 10.357284 6.774188 16 C 4.703131 6.422221 1.304069 8.888479 5.974160 17 C 6.016667 8.029661 2.305341 7.756307 7.332729 18 C 5.229317 7.356199 1.377481 6.858899 6.534017 19 C 8.234070 10.375678 6.482781 1.162331 9.088836 20 C 5.617022 7.854542 2.461083 5.390125 6.837873 21 C 6.532526 8.786163 3.730604 4.829831 7.710106 22 C 7.256538 9.507079 4.874957 3.508158 8.325513 23 C 7.178987 9.386470 5.085958 2.591288 8.153330 24 C 6.353560 8.517258 4.248164 3.509500 7.328852 25 C 5.520125 7.712361 2.867501 4.831651 6.629953 26 C 4.026908 4.366232 4.423737 11.341231 4.654999 27 C 4.401386 4.470751 5.181131 11.509712 4.777754 28 C 5.487584 5.048505 6.530433 12.823739 5.627093 29 C 6.179172 5.509490 7.204390 13.913099 6.302379 30 C 5.919174 5.420667 6.684939 13.783887 6.209305 31 C 4.911723 4.869182 5.359638 12.563992 5.435426 32 H 2.099964 2.150013 6.343733 9.637433 1.081812 33 H 3.230455 2.148390 6.153125 12.272726 3.145201 34 H 3.239208 5.016504 1.915226 8.159881 4.374938 35 H 5.082500 6.127471 3.320759 10.942018 6.139299 36 H 6.885775 8.919604 3.349169 7.712395 8.186273 37 H 6.903093 9.113006 4.071774 5.633643 8.106180 38 H 8.089265 10.321536 5.833802 3.489792 9.127160 39 H 6.612045 8.660195 4.888190 3.492684 7.465484 40 H 5.106249 7.190660 2.519932 5.646308 6.192173 41 H 4.190427 4.534424 4.924462 10.702247 4.578474 42 H 7.127012 6.235608 8.277836 14.915010 7.128103 43 H 6.715615 6.093732 7.445780 14.696241 6.979272 44 H 3.257739 3.958142 4.082530 10.968945 4.115929 45 H 2.515375 4.185040 2.759197 9.212361 3.745351 46 H 5.631218 6.950419 2.986335 9.629687 6.655986 47 H 6.631676 7.912922 3.468297 10.537649 7.735495 48 H 6.078914 6.931770 4.176434 11.319068 6.977641 11 12 13 14 15 11 C 0.000000 12 C 2.521872 0.000000 13 C 3.376533 1.552397 0.000000 14 C 4.787699 2.542295 1.564005 0.000000 15 C 5.880978 3.914509 2.559521 1.532902 0.000000 16 C 5.443590 2.965458 2.519294 1.503169 2.479273 17 C 7.205473 4.782407 4.812482 3.912268 4.669818 18 C 6.664830 4.379528 4.265430 3.667799 4.343454 19 C 10.365982 8.961034 8.922409 8.914775 9.256528 20 C 7.379214 5.359553 5.278039 4.930213 5.474256 21 C 8.372983 6.405223 6.524674 6.142691 6.763627 22 C 9.251432 7.484160 7.590657 7.340290 7.878855 23 C 9.248100 7.672094 7.623012 7.538121 7.927633 24 C 8.357942 6.825582 6.590666 6.593845 6.867449 25 C 7.380958 5.626806 5.335130 5.232164 5.557873 26 C 3.298506 2.514215 1.523577 2.534634 2.995324 27 C 3.715528 3.581481 2.532380 3.619858 3.661983 28 C 4.379182 4.721707 3.806811 4.767104 4.655390 29 C 4.687709 5.080769 4.350507 5.121815 5.094896 30 C 4.358261 4.392345 3.848281 4.420286 4.636205 31 C 3.667637 3.108356 2.562043 3.123454 3.614980 32 H 3.129842 4.455190 5.212036 6.625423 7.624780 33 H 1.081178 2.857386 3.579642 4.861529 5.901346 34 H 4.378950 2.657121 1.921960 2.475971 3.068861 35 H 4.904646 2.737496 2.167646 1.093602 2.154212 36 H 8.124729 5.740404 5.871780 4.948578 5.669378 37 H 8.619773 6.560882 6.817958 6.309403 7.041045 38 H 10.091748 8.347305 8.553616 8.271856 8.857511 39 H 8.603948 7.281077 6.931195 7.069754 7.210114 40 H 6.826442 5.136036 4.615932 4.606995 4.786443 41 H 4.003437 3.821819 2.723783 3.860112 3.813776 42 H 5.520007 6.128684 5.434352 6.172796 6.059303 43 H 5.007393 5.073218 4.697539 5.095314 5.349516 44 H 2.723474 1.091316 2.188170 2.813056 4.223483 45 H 3.300829 1.091452 2.176489 2.731043 4.174186 46 H 6.060759 4.218441 2.781335 2.167862 1.092443 47 H 6.834319 4.708121 3.511275 2.170683 1.092973 48 H 5.862035 4.237242 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735482 6.607681 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719648 3.026242 2.501491 3.716134 1.402242 22 C 5.975446 4.403586 3.772379 2.451177 2.423296 23 C 6.322857 5.203692 4.267626 1.428957 2.798839 24 C 5.540656 4.941977 3.762320 2.451604 2.423591 25 C 4.157488 3.762159 2.485095 3.717190 1.401621 26 C 3.860761 6.240902 5.750923 10.286365 6.758528 27 C 4.869056 7.231766 6.548129 10.520070 7.364669 28 C 6.123420 8.524277 7.900751 11.855020 8.744371 29 C 6.573607 8.983663 8.547367 12.904733 9.541988 30 C 5.868580 8.213065 7.959342 12.724444 9.089804 31 C 4.527047 6.851261 6.606912 11.483766 7.761482 32 H 6.758526 7.930711 7.043811 8.882569 7.136747 33 H 5.722540 7.619983 7.213248 11.281422 8.075562 34 H 2.430955 4.179087 3.163857 7.097584 3.775256 35 H 2.118737 4.261010 4.330079 9.797716 5.699552 36 H 3.489917 1.080586 2.214891 6.603709 2.938925 37 H 4.826192 2.738201 2.728272 4.581820 2.162382 38 H 6.863472 5.067055 4.646696 2.673226 3.406842 39 H 6.182873 5.881439 4.632027 2.674419 3.407154 40 H 3.778450 4.032862 2.685237 4.591847 2.151398 41 H 4.886261 7.128789 6.269240 9.755599 6.899046 42 H 7.638087 10.050614 9.624049 13.922550 10.612540 43 H 6.513910 8.773879 8.661450 13.618664 9.866639 44 H 3.379848 5.136016 5.003909 9.876010 6.124089 45 H 2.551913 3.918850 3.530738 8.121786 4.475410 46 H 2.763979 4.793449 4.183914 8.566041 5.079269 47 H 2.689682 4.480795 4.392780 9.428155 5.578142 48 H 3.434282 5.703979 5.399762 10.234442 6.521949 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426821 1.400862 0.000000 25 C 2.414528 2.788911 2.410298 1.385655 0.000000 26 C 8.032261 9.073208 9.026370 7.917261 6.706572 27 C 8.697566 9.605111 9.358695 8.136134 7.051318 28 C 10.080359 10.988222 10.717690 9.473446 8.413011 29 C 10.841536 11.849052 11.704909 10.515430 9.373677 30 C 10.323892 11.431281 11.449936 10.355101 9.124453 31 C 8.970094 10.101236 10.181092 9.138478 7.876126 32 H 7.917257 8.365106 8.089094 7.319466 6.812122 33 H 9.096757 10.059828 10.113530 9.206190 8.149322 34 H 5.106754 6.000221 5.844640 4.726407 3.533575 35 H 6.800758 8.070080 8.397958 7.541051 6.166342 36 H 2.928513 4.248981 5.272023 5.286254 4.290067 37 H 1.085087 2.132820 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158353 3.409018 3.873518 39 H 3.873716 3.409324 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394009 2.142933 1.084233 41 H 8.249614 9.042511 8.664810 7.390211 6.406704 42 H 11.918948 12.915474 12.742527 11.532530 10.412688 43 H 11.054226 12.213823 12.315569 11.266704 10.003440 44 H 7.090888 8.248178 8.557979 7.779314 6.543220 45 H 5.418992 6.518639 6.814169 6.092878 4.902387 46 H 6.434514 7.421073 7.300057 6.144447 4.914858 47 H 6.773539 7.929191 8.084593 7.121589 5.810552 48 H 7.826553 8.928637 8.928152 7.816279 6.534876 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395956 2.380279 2.723385 2.395500 1.384939 32 H 5.626326 5.611825 6.434453 7.199669 7.211733 33 H 3.139078 3.651102 4.059723 4.058426 3.592997 34 H 3.193685 3.609097 4.993778 5.875526 5.632160 35 H 2.761126 4.038796 4.995883 5.052049 4.099010 36 H 7.294961 8.307921 9.595263 10.023950 9.208585 37 H 8.336553 9.142966 10.512606 11.160022 10.517960 38 H 10.052545 10.629941 12.015200 12.846593 12.382726 39 H 8.139584 8.173553 9.456768 10.591352 10.572967 40 H 5.885268 6.113543 7.452909 8.462766 8.305565 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411440 3.870182 3.380227 2.164331 1.084429 44 H 2.738362 3.986808 4.924685 4.980567 4.046573 45 H 3.459715 4.486825 5.711446 6.134234 5.429871 46 H 3.321290 3.651943 4.734077 5.439955 5.222885 47 H 4.004645 4.723695 5.636628 5.958195 5.404402 48 H 2.663038 3.187347 3.924798 4.234171 3.847349 31 32 33 34 35 31 C 0.000000 32 H 6.474752 0.000000 33 H 3.096632 4.161173 0.000000 34 H 4.431781 5.006259 4.955040 0.000000 35 H 2.827930 7.117712 4.774113 3.479570 0.000000 36 H 7.848881 8.734544 8.544541 5.221372 5.204330 37 H 9.140962 8.379691 9.278504 5.636679 6.814514 38 H 11.036729 9.124298 10.903881 7.024786 8.939328 39 H 9.433576 7.367190 9.477042 5.013427 8.079074 40 H 7.116470 6.442405 7.555903 2.745131 5.623859 41 H 3.368759 5.269184 4.209879 3.169422 4.519594 42 H 3.389588 7.981393 4.825441 6.929591 6.059130 43 H 2.135596 8.002047 4.102807 6.553201 4.570974 44 H 2.802975 5.152987 2.684248 3.639717 2.561262 45 H 4.102919 4.594119 3.789916 2.552692 3.023433 46 H 4.246932 7.399141 6.235492 2.645296 3.062039 47 H 4.425972 8.583120 6.822660 3.878725 2.513590 48 H 3.064511 7.871972 5.722021 3.742024 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306222 0.000000 38 H 4.708669 2.457352 0.000000 39 H 6.300856 4.958543 4.304358 0.000000 40 H 4.762391 4.299320 4.957737 2.473260 0.000000 41 H 8.205808 8.805927 10.089088 7.325647 5.423821 42 H 11.086978 12.243202 13.918284 11.567050 9.481664 43 H 9.720083 11.164975 13.133972 11.536903 9.226411 44 H 6.026951 7.105354 9.057759 8.292700 6.097763 45 H 4.824258 5.524367 7.339455 6.662741 4.587120 46 H 5.804902 6.869971 8.446130 6.371989 4.036514 47 H 5.371489 6.958548 8.857927 7.541276 5.154910 48 H 6.700658 8.106384 9.918048 8.081857 5.697040 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953017 2.522812 0.000000 44 H 4.472759 5.980393 4.525140 0.000000 45 H 4.562843 7.193157 6.080592 1.772827 0.000000 46 H 3.490849 6.395495 6.058332 4.762408 4.401568 47 H 4.892009 6.872570 5.984577 4.908076 4.821359 48 H 3.550087 5.131423 4.545185 4.413757 4.734834 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305668 0.0724291 0.0656208 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9869053999 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= -0.000024 -0.000004 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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2554. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3078 1696. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1916. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 1109 585. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 A.U. after 4 cycles NFock= 4 Conv=0.24D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000000004 -0.000000016 2 9 0.000000192 0.000000702 0.000000390 3 9 0.000000113 0.000000859 0.000000173 4 8 0.000000011 0.000000106 -0.000000109 5 7 0.000000004 -0.000000009 0.000000544 6 7 0.000000316 -0.000000278 0.000000488 7 7 0.000000337 -0.000000051 0.000000824 8 7 -0.000000081 -0.000000123 -0.000000294 9 7 -0.000000444 -0.000001487 -0.000000803 10 6 0.000000267 -0.000000230 0.000000548 11 6 0.000000410 0.000000117 0.000000716 12 6 0.000000307 0.000000054 0.000000303 13 6 0.000000113 0.000000384 0.000000164 14 6 0.000000009 0.000000279 -0.000000051 15 6 -0.000000131 0.000000526 -0.000000248 16 6 -0.000000069 0.000000082 -0.000000182 17 6 -0.000000124 -0.000000203 -0.000000370 18 6 -0.000000240 -0.000000393 -0.000000052 19 6 -0.000000214 -0.000001410 -0.000000561 20 6 -0.000000224 -0.000000557 -0.000000377 21 6 -0.000000257 -0.000000784 -0.000000514 22 6 -0.000000322 -0.000001016 -0.000000496 23 6 -0.000000376 -0.000001039 -0.000000531 24 6 -0.000000329 -0.000000810 -0.000000737 25 6 -0.000000255 -0.000000589 -0.000000489 26 6 0.000000165 0.000000511 0.000000188 27 6 0.000000122 0.000000552 0.000000139 28 6 0.000000087 0.000000835 0.000000221 29 6 0.000000246 0.000000997 0.000000374 30 6 0.000000251 0.000000949 0.000000445 31 6 0.000000146 0.000000776 0.000000283 32 1 0.000000263 -0.000000436 0.000000644 33 1 0.000000342 0.000000351 0.000000762 34 1 -0.000000056 -0.000000047 -0.000000019 35 1 0.000000058 0.000000487 0.000000061 36 1 -0.000000104 -0.000000396 -0.000000307 37 1 -0.000000160 -0.000000804 -0.000000340 38 1 -0.000000275 -0.000001228 -0.000000491 39 1 -0.000000306 -0.000000861 -0.000000628 40 1 -0.000000239 -0.000000423 -0.000000465 41 1 0.000000029 0.000000435 0.000000061 42 1 0.000000253 0.000001187 0.000000440 43 1 0.000000285 0.000001114 0.000000540 44 1 0.000000227 0.000000222 0.000000445 45 1 0.000000095 -0.000000044 0.000000335 46 1 -0.000000143 0.000000421 -0.000000382 47 1 -0.000000158 0.000000553 -0.000000402 48 1 -0.000000066 0.000000714 -0.000000228 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001487 RMS 0.000000481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000190 RMS 0.000000038 Search for a local minimum. Step number 144 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 144 DE= -3.91D-11 DEPred=-9.80D-12 R= 3.99D+00 Trust test= 3.99D+00 RLast= 6.72D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 ITU= 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00208 0.00314 0.00342 0.00420 0.00693 Eigenvalues --- 0.00849 0.00956 0.01331 0.01483 0.01655 Eigenvalues --- 0.01805 0.01915 0.02037 0.02072 0.02078 Eigenvalues --- 0.02139 0.02150 0.02169 0.02184 0.02194 Eigenvalues --- 0.02203 0.02211 0.02219 0.02236 0.02242 Eigenvalues --- 0.02261 0.02269 0.02286 0.02295 0.02405 Eigenvalues --- 0.02449 0.02500 0.03199 0.04546 0.04780 Eigenvalues --- 0.04888 0.05064 0.05448 0.05546 0.05598 Eigenvalues --- 0.05845 0.05929 0.06537 0.06701 0.07449 Eigenvalues --- 0.07472 0.08510 0.08659 0.09840 0.12720 Eigenvalues --- 0.14921 0.15364 0.15819 0.15903 0.15961 Eigenvalues --- 0.15993 0.16001 0.16002 0.16010 0.16019 Eigenvalues --- 0.16028 0.16098 0.16137 0.16943 0.18126 Eigenvalues --- 0.19091 0.19489 0.20764 0.21668 0.22109 Eigenvalues --- 0.22191 0.22859 0.23070 0.23505 0.23795 Eigenvalues --- 0.24234 0.24562 0.24804 0.24900 0.25010 Eigenvalues --- 0.25114 0.25378 0.25755 0.26233 0.26706 Eigenvalues --- 0.27493 0.28591 0.29548 0.29970 0.30756 Eigenvalues --- 0.32719 0.33564 0.34462 0.34500 0.34552 Eigenvalues --- 0.34685 0.34731 0.34786 0.35066 0.35349 Eigenvalues --- 0.35419 0.35446 0.35482 0.35496 0.35556 Eigenvalues --- 0.35679 0.35915 0.35996 0.36440 0.37006 Eigenvalues --- 0.39749 0.40964 0.41539 0.42242 0.42531 Eigenvalues --- 0.42975 0.44035 0.45490 0.45689 0.46795 Eigenvalues --- 0.46915 0.46964 0.47452 0.47718 0.47839 Eigenvalues --- 0.48076 0.48761 0.49269 0.51544 0.51823 Eigenvalues --- 0.52971 0.54203 0.54352 0.56791 0.59576 Eigenvalues --- 0.62415 0.68012 1.26607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-2.70349421D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08477188D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001991 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 0.00000 0.00000 0.00000 0.00000 3.27903 R2 3.23777 -0.00000 0.00000 -0.00000 -0.00000 3.23777 R3 2.55707 0.00000 0.00000 0.00000 0.00000 2.55707 R4 2.53667 -0.00000 0.00000 0.00000 0.00000 2.53667 R5 2.64916 0.00000 0.00000 -0.00000 -0.00000 2.64916 R6 1.84578 0.00000 0.00000 0.00000 0.00000 1.84578 R7 2.54818 0.00000 0.00000 0.00000 0.00000 2.54818 R8 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R9 2.72919 -0.00000 0.00000 -0.00000 -0.00000 2.72919 R10 2.49586 0.00000 0.00000 -0.00000 -0.00000 2.49586 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49618 -0.00000 0.00000 -0.00000 -0.00000 2.49618 R13 2.46433 0.00000 0.00000 -0.00000 -0.00000 2.46433 R14 2.60306 0.00000 0.00000 0.00000 0.00000 2.60306 R15 2.19649 -0.00000 0.00000 -0.00000 -0.00000 2.19649 R16 2.04433 -0.00000 0.00000 -0.00000 -0.00000 2.04433 R17 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R18 2.93360 -0.00000 0.00000 -0.00000 -0.00000 2.93360 R19 2.06229 0.00000 0.00000 0.00000 0.00000 2.06229 R20 2.06255 0.00000 0.00000 0.00000 0.00000 2.06255 R21 2.95554 0.00000 0.00000 0.00000 0.00000 2.95554 R22 2.87914 0.00000 0.00000 0.00000 0.00000 2.87914 R23 2.89676 -0.00000 0.00000 -0.00000 -0.00000 2.89676 R24 2.84058 0.00000 0.00000 -0.00000 -0.00000 2.84058 R25 2.06661 0.00000 0.00000 -0.00000 -0.00000 2.06661 R26 2.06442 0.00000 0.00000 -0.00000 -0.00000 2.06442 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59095 -0.00000 0.00000 -0.00000 -0.00000 2.59094 R30 2.04201 -0.00000 0.00000 0.00000 0.00000 2.04201 R31 2.77577 -0.00000 0.00000 -0.00000 -0.00000 2.77577 R32 2.70034 0.00000 0.00000 0.00000 0.00000 2.70034 R33 2.64985 -0.00000 0.00000 -0.00000 -0.00000 2.64985 R34 2.64868 0.00000 0.00000 0.00000 0.00000 2.64868 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05052 -0.00000 0.00000 0.00000 0.00000 2.05052 R37 2.64918 0.00000 0.00000 -0.00000 -0.00000 2.64918 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64725 0.00000 0.00000 0.00000 0.00000 2.64725 R40 2.61851 0.00000 0.00000 -0.00000 -0.00000 2.61851 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 2.63625 -0.00000 0.00000 -0.00000 -0.00000 2.63625 R44 2.63798 0.00000 0.00000 0.00000 0.00000 2.63798 R45 2.61936 0.00000 0.00000 0.00000 0.00000 2.61936 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61876 -0.00000 0.00000 -0.00000 -0.00000 2.61876 R48 2.62818 -0.00000 0.00000 0.00000 0.00000 2.62818 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61715 -0.00000 0.00000 -0.00000 -0.00000 2.61715 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56465 0.00000 0.00000 -0.00000 -0.00000 1.56465 A2 1.85758 -0.00000 0.00000 0.00000 0.00000 1.85758 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.11036 0.00000 0.00000 0.00000 0.00000 2.11036 A5 2.25826 -0.00000 0.00000 -0.00000 -0.00000 2.25826 A6 1.78747 -0.00000 0.00000 -0.00000 -0.00000 1.78747 A7 1.78454 0.00000 0.00000 -0.00000 -0.00000 1.78454 A8 1.96018 0.00000 0.00000 -0.00000 -0.00000 1.96018 A9 2.01053 0.00000 0.00000 0.00000 0.00000 2.01053 A10 2.12142 -0.00000 0.00000 -0.00000 -0.00000 2.12142 A11 2.15121 -0.00000 0.00000 -0.00000 -0.00000 2.15121 A12 1.92827 0.00000 0.00000 0.00000 0.00000 1.92827 A13 2.14580 -0.00000 0.00000 -0.00000 -0.00000 2.14580 A14 2.20906 -0.00000 0.00000 -0.00000 -0.00000 2.20906 A15 1.96613 0.00000 0.00000 0.00000 0.00000 1.96613 A16 1.90001 -0.00000 0.00000 -0.00000 -0.00000 1.90001 A17 1.85811 -0.00000 0.00000 0.00000 0.00000 1.85811 A18 1.92877 -0.00000 0.00000 -0.00000 -0.00000 1.92877 A19 1.91261 -0.00000 0.00000 0.00000 0.00000 1.91261 A20 1.89580 0.00000 0.00000 -0.00000 -0.00000 1.89580 A21 1.91772 0.00000 0.00000 0.00000 0.00000 1.91772 A22 1.92664 0.00000 0.00000 -0.00000 -0.00000 1.92664 A23 1.87161 -0.00000 0.00000 -0.00000 -0.00000 1.87161 A24 1.90814 -0.00000 0.00000 -0.00000 -0.00000 1.90814 A25 1.91361 0.00000 0.00000 -0.00000 -0.00000 1.91361 A26 1.92589 0.00000 0.00000 0.00000 0.00000 1.92589 A27 1.94557 0.00000 0.00000 -0.00000 -0.00000 1.94557 A28 1.92735 -0.00000 0.00000 -0.00000 -0.00000 1.92735 A29 1.88481 -0.00000 0.00000 -0.00000 -0.00000 1.88481 A30 1.91094 0.00000 0.00000 0.00000 0.00000 1.91094 A31 1.90346 0.00000 0.00000 0.00000 0.00000 1.90346 A32 1.89059 -0.00000 0.00000 0.00000 0.00000 1.89059 A33 1.92333 -0.00000 0.00000 -0.00000 -0.00000 1.92333 A34 1.92668 0.00000 0.00000 0.00000 0.00000 1.92668 A35 1.93064 0.00000 0.00000 -0.00000 -0.00000 1.93064 A36 1.89681 0.00000 0.00000 0.00000 0.00000 1.89681 A37 1.89567 0.00000 0.00000 -0.00000 -0.00000 1.89567 A38 1.88984 -0.00000 0.00000 0.00000 0.00000 1.88984 A39 1.98237 -0.00000 0.00000 -0.00000 -0.00000 1.98237 A40 2.14282 0.00000 0.00000 0.00000 0.00000 2.14282 A41 2.15772 -0.00000 0.00000 -0.00000 -0.00000 2.15772 A42 1.92753 0.00000 0.00000 0.00000 0.00000 1.92753 A43 2.10674 0.00000 0.00000 0.00000 0.00000 2.10674 A44 2.24865 -0.00000 0.00000 -0.00000 -0.00000 2.24865 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08828 -0.00000 0.00000 -0.00000 -0.00000 2.08828 A47 2.20485 0.00000 0.00000 0.00000 0.00000 2.20485 A48 2.11523 -0.00000 0.00000 -0.00000 -0.00000 2.11523 A49 2.09293 -0.00000 0.00000 -0.00000 -0.00000 2.09293 A50 2.07503 0.00000 0.00000 0.00000 0.00000 2.07503 A51 2.10856 0.00000 0.00000 -0.00000 -0.00000 2.10856 A52 2.09844 -0.00000 0.00000 -0.00000 -0.00000 2.09844 A53 2.07604 -0.00000 0.00000 0.00000 0.00000 2.07604 A54 2.09029 0.00000 0.00000 -0.00000 -0.00000 2.09029 A55 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A56 2.09297 -0.00000 0.00000 -0.00000 -0.00000 2.09297 A57 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A58 2.09562 0.00000 0.00000 -0.00000 -0.00000 2.09562 A59 2.09378 -0.00000 0.00000 0.00000 0.00000 2.09378 A60 2.09023 0.00000 0.00000 0.00000 0.00000 2.09023 A61 2.09301 -0.00000 0.00000 -0.00000 -0.00000 2.09301 A62 2.09994 0.00000 0.00000 0.00000 0.00000 2.09994 A63 2.10844 0.00000 0.00000 -0.00000 -0.00000 2.10844 A64 2.08255 -0.00000 0.00000 -0.00000 -0.00000 2.08255 A65 2.09216 0.00000 0.00000 0.00000 0.00000 2.09216 A66 2.09985 -0.00000 0.00000 -0.00000 -0.00000 2.09985 A67 2.14042 0.00000 0.00000 0.00000 0.00000 2.14042 A68 2.04281 -0.00000 0.00000 -0.00000 -0.00000 2.04281 A69 2.09460 -0.00000 0.00000 -0.00000 -0.00000 2.09460 A70 2.08652 -0.00000 0.00000 -0.00000 -0.00000 2.08652 A71 2.10207 0.00000 0.00000 0.00000 0.00000 2.10207 A72 2.07032 -0.00000 0.00000 0.00000 0.00000 2.07032 A73 2.07626 -0.00000 0.00000 -0.00000 -0.00000 2.07625 A74 2.13661 0.00000 0.00000 0.00000 0.00000 2.13661 A75 2.06268 0.00000 0.00000 -0.00000 -0.00000 2.06268 A76 2.10028 -0.00000 0.00000 -0.00000 -0.00000 2.10028 A77 2.12022 0.00000 0.00000 0.00000 0.00000 2.12022 A78 2.08244 0.00000 0.00000 0.00000 0.00000 2.08244 A79 2.11981 0.00000 0.00000 0.00000 0.00000 2.11981 A80 2.08094 -0.00000 0.00000 -0.00000 -0.00000 2.08094 A81 2.08299 0.00000 0.00000 0.00000 0.00000 2.08299 A82 2.05295 -0.00000 0.00000 -0.00000 -0.00000 2.05295 A83 2.14724 -0.00000 0.00000 -0.00000 -0.00000 2.14724 A84 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 A85 3.14243 -0.00000 0.00000 -0.00000 -0.00000 3.14243 D1 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D2 3.11763 0.00000 0.00000 0.00000 0.00000 3.11764 D3 0.00680 -0.00000 0.00000 -0.00000 -0.00000 0.00680 D4 -3.11241 -0.00000 0.00000 0.00000 0.00000 -3.11241 D5 1.26821 -0.00000 0.00000 -0.00000 -0.00000 1.26821 D6 -0.83759 0.00000 0.00000 -0.00000 -0.00000 -0.83759 D7 -2.93621 -0.00000 0.00000 -0.00000 -0.00000 -2.93622 D8 0.00279 0.00000 0.00000 0.00000 0.00000 0.00279 D9 3.11014 -0.00000 0.00000 -0.00000 -0.00000 3.11013 D10 -0.00386 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.01441 D103 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D104 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D105 -0.01260 -0.00000 0.00000 -0.00000 -0.00000 -0.01260 D106 3.12607 -0.00000 0.00000 -0.00000 -0.00000 3.12606 D107 -3.13848 -0.00000 0.00000 0.00000 0.00000 -3.13848 D108 0.00019 -0.00000 0.00000 0.00000 0.00000 0.00019 D109 3.14106 -0.00000 0.00000 -0.00000 -0.00000 3.14106 D110 -0.00037 -0.00000 0.00000 -0.00000 -0.00000 -0.00037 D111 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D112 -3.14090 0.00000 0.00000 0.00000 0.00000 -3.14090 D113 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14117 D114 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D115 0.00026 -0.00000 0.00000 -0.00000 -0.00000 0.00026 D116 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D117 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D118 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D120 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D121 3.13842 0.00000 0.00000 -0.00000 -0.00000 3.13842 D122 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D123 -0.00389 0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14058 0.00000 0.00000 0.00000 0.00000 3.14058 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 0.000020 0.000004 NO Predicted change in Energy=-9.572834D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963930 7.975234 6.692537 2 9 0 -2.001262 10.812193 2.800646 3 9 0 2.380793 9.369815 -0.041608 4 8 0 1.081694 8.427954 4.472777 5 7 0 1.113059 11.199951 5.092891 6 7 0 2.115476 10.928000 5.952826 7 7 0 2.702488 12.609295 4.559578 8 7 0 -0.488442 7.381186 6.490047 9 7 0 3.763521 4.213866 11.973990 10 6 0 3.041952 11.797872 5.593176 11 6 0 1.480423 12.199218 4.271086 12 6 0 -0.110829 10.433497 5.113689 13 6 0 -0.055747 9.193709 4.181044 14 6 0 -1.351871 8.340592 4.376921 15 6 0 -1.362349 7.116075 3.454838 16 6 0 -1.474215 7.892839 5.806629 17 6 0 -2.183561 7.277738 8.049043 18 6 0 -0.863941 7.032997 7.768803 19 6 0 2.979740 4.694533 11.262891 20 6 0 0.123597 6.439555 8.679948 21 6 0 -0.114768 6.363662 10.059695 22 6 0 0.815698 5.790174 10.909670 23 6 0 2.015253 5.284744 10.389201 24 6 0 2.268871 5.362422 9.013680 25 6 0 1.328758 5.935253 8.172199 26 6 0 0.065415 9.648017 2.731833 27 6 0 1.181928 9.294130 1.974005 28 6 0 1.294468 9.726224 0.661789 29 6 0 0.328220 10.510803 0.052516 30 6 0 -0.790361 10.871021 0.796339 31 6 0 -0.900856 10.438656 2.107409 32 1 0 3.995476 11.851799 6.101311 33 1 0 0.834185 12.593235 3.499029 34 1 0 0.907116 7.988419 5.327388 35 1 0 -2.211777 8.973381 4.140053 36 1 0 -2.733603 7.070143 8.955699 37 1 0 -1.028467 6.771476 10.479523 38 1 0 0.624290 5.738295 11.976023 39 1 0 3.197548 4.971603 8.611796 40 1 0 1.519896 5.989475 7.106325 41 1 0 1.956954 8.682332 2.418513 42 1 0 0.450738 10.829930 -0.976323 43 1 0 -1.578963 11.482783 0.372261 44 1 0 -0.940223 11.085494 4.834445 45 1 0 -0.254946 10.108838 6.145724 46 1 0 -0.479319 6.499204 3.636940 47 1 0 -2.254899 6.511466 3.634824 48 1 0 -1.362589 7.423913 2.406343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911404 0.000000 3 F 8.709743 5.418604 0.000000 4 O 4.636741 4.240901 4.791078 0.000000 5 N 5.438704 3.886354 5.596394 2.840685 0.000000 6 N 5.921686 5.186250 6.199320 3.083745 1.348438 7 N 7.624456 5.333731 5.636367 4.485323 2.190196 8 N 2.553808 5.260429 7.406056 2.762323 4.370334 9 N 9.343459 12.685460 13.148016 9.012154 10.157748 10 C 7.203594 5.848401 6.171173 4.056384 2.080486 11 C 6.592248 4.025936 5.235983 3.797643 1.344936 12 C 4.083626 3.011198 5.823803 2.419728 1.444226 13 C 4.031105 2.882711 4.878374 1.401878 2.494510 14 C 2.845048 3.002527 5.874987 2.437019 3.842451 15 C 3.712939 3.807555 5.596034 2.954755 5.048654 16 C 1.735187 4.223310 7.158520 2.932265 4.259155 17 C 1.713355 6.330188 9.522013 4.977405 5.915259 18 C 2.540889 6.344952 8.774482 4.073719 5.332217 19 C 8.184030 11.569173 12.247803 7.977885 9.158267 20 C 3.980067 7.628970 9.473483 4.750996 6.042133 21 C 4.696024 8.720212 10.830563 6.075070 7.040340 22 C 6.069950 9.945463 11.627289 6.961482 7.949153 23 C 6.759905 10.211330 11.208176 6.764272 7.990903 24 C 6.292591 9.302464 9.903028 5.605949 7.126375 25 C 4.977760 7.982930 8.964910 4.467697 6.102926 26 C 5.259497 2.373014 3.623582 2.356324 3.013412 27 C 6.418113 3.622230 2.346423 2.646539 3.655728 28 C 7.587480 4.076257 1.342347 4.031676 4.673270 29 C 7.833086 3.615181 2.350270 4.944157 5.147453 30 C 6.919187 2.342432 3.607214 4.794723 4.710793 31 C 5.598939 1.353145 4.065700 3.683530 3.680832 32 H 7.988156 6.923585 6.819303 4.781731 3.122521 33 H 6.778651 3.420469 5.031754 4.284742 2.135278 34 H 4.104730 4.776693 5.736383 0.976743 3.226661 35 H 2.842043 2.284636 6.223756 3.354870 4.113399 36 H 2.448293 7.240438 10.601748 6.041252 6.839108 37 H 4.419990 8.731488 11.360837 6.578578 7.294746 38 H 6.767159 10.808586 12.676620 7.983870 8.800346 39 H 7.118228 9.742155 9.741291 5.792640 7.451181 40 H 4.921297 7.361796 7.953665 3.615767 5.600758 41 H 6.556095 4.511077 2.589298 2.247397 3.768669 42 H 8.866829 4.503122 2.594367 5.988346 6.116449 43 H 7.359818 2.554423 4.507282 5.764140 5.441629 44 H 4.149894 2.310159 6.143988 3.358791 2.072646 45 H 3.491398 3.838473 6.765822 2.722265 2.042161 46 H 4.205785 4.649470 5.472875 2.618294 5.172280 47 H 3.463374 4.388216 6.570840 3.938013 5.954074 48 H 4.608656 3.470421 4.877695 3.354515 5.254031 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432707 6.421983 0.000000 9 N 9.167882 11.250890 7.627892 0.000000 10 C 1.320751 1.357191 5.724961 9.937434 0.000000 11 C 2.201712 1.320921 5.658060 11.327537 2.085035 12 C 2.430045 3.599429 3.369504 10.037835 3.468639 13 C 3.295631 4.406515 2.967146 10.005780 4.286201 14 C 4.604417 5.890078 2.476140 10.045524 5.721691 15 C 5.732887 6.922342 3.169619 10.357283 6.774185 16 C 4.703133 6.422223 1.304069 8.888479 5.974162 17 C 6.016665 8.029654 2.305341 7.756307 7.332726 18 C 5.229316 7.356198 1.377481 6.858899 6.534018 19 C 8.234067 10.375680 6.482780 1.162331 9.088838 20 C 5.617020 7.854541 2.461083 5.390125 6.837873 21 C 6.532499 8.786134 3.730600 4.829831 7.710079 22 C 7.256513 9.507053 4.874954 3.508159 8.325488 23 C 7.178984 9.386472 5.085958 2.591288 8.153331 24 C 6.353583 8.517289 4.248166 3.509500 7.328882 25 C 5.520151 7.712393 2.867503 4.831652 6.629985 26 C 4.026898 4.366231 4.423737 11.341227 4.654990 27 C 4.401371 4.470751 5.181131 11.509709 4.777741 28 C 5.487567 5.048503 6.530433 12.823736 5.627077 29 C 6.179158 5.509485 7.204390 13.913096 6.302364 30 C 5.919164 5.420661 6.684939 13.783883 6.209293 31 C 4.911715 4.869178 5.359638 12.563989 5.435418 32 H 2.099964 2.150013 6.343738 9.637436 1.081812 33 H 3.230455 2.148390 6.153128 12.272726 3.145201 34 H 3.239204 5.016512 1.915226 8.159878 4.374940 35 H 5.082500 6.127469 3.320758 10.942017 6.139298 36 H 6.885773 8.919594 3.349169 7.712394 8.186270 37 H 6.903047 9.112953 4.071768 5.633644 8.106131 38 H 8.089226 10.321493 5.833799 3.489793 9.127119 39 H 6.612085 8.660248 4.888193 3.492683 7.465536 40 H 5.106301 7.190721 2.519937 5.646308 6.192233 41 H 4.190409 4.534427 4.924463 10.702243 4.578460 42 H 7.126997 6.235601 8.277836 14.915007 7.128087 43 H 6.715606 6.093724 7.445779 14.696237 6.979261 44 H 3.257741 3.958139 4.082527 10.968937 4.115929 45 H 2.515381 4.185040 2.759196 9.212353 3.745355 46 H 5.631210 6.950422 2.986334 9.629686 6.655981 47 H 6.631673 7.912925 3.468296 10.537648 7.735493 48 H 6.078907 6.931772 4.176433 11.319066 6.977636 11 12 13 14 15 11 C 0.000000 12 C 2.521871 0.000000 13 C 3.376538 1.552397 0.000000 14 C 4.787701 2.542295 1.564006 0.000000 15 C 5.880983 3.914509 2.559521 1.532902 0.000000 16 C 5.443590 2.965456 2.519294 1.503169 2.479273 17 C 7.205463 4.782398 4.812479 3.912269 4.669823 18 C 6.664826 4.379522 4.265427 3.667799 4.343456 19 C 10.365982 8.961028 8.922405 8.914774 9.256527 20 C 7.379210 5.359546 5.278035 4.930212 5.474256 21 C 8.372953 6.405197 6.524660 6.142687 6.763632 22 C 9.251405 7.484137 7.590644 7.340286 7.878859 23 C 9.248098 7.672087 7.623008 7.538119 7.927633 24 C 8.357967 6.825592 6.590673 6.593846 6.867444 25 C 7.380985 5.626819 5.335138 5.232166 5.557867 26 C 3.298511 2.514215 1.523577 2.534634 2.995326 27 C 3.715537 3.581480 2.532379 3.619859 3.661985 28 C 4.379190 4.721706 3.806811 4.767105 4.655393 29 C 4.687712 5.080769 4.350507 5.121816 5.094899 30 C 4.358261 4.392346 3.848281 4.420287 4.636207 31 C 3.667637 3.108357 2.562043 3.123455 3.614981 32 H 3.129842 4.455190 5.212031 6.625422 7.624775 33 H 1.081178 2.857385 3.579651 4.861534 5.901356 34 H 4.378959 2.657120 1.921961 2.475972 3.068860 35 H 4.904644 2.737497 2.167647 1.093602 2.154212 36 H 8.124716 5.740394 5.871777 4.948579 5.669384 37 H 8.619721 6.560841 6.817934 6.309395 7.041052 38 H 10.091707 8.347272 8.553598 8.271851 8.857517 39 H 8.603993 7.281099 6.931209 7.069757 7.210106 40 H 6.826496 5.136068 4.615954 4.607000 4.786431 41 H 4.003448 3.821817 2.723782 3.860113 3.813779 42 H 5.520009 6.128684 5.434352 6.172797 6.059306 43 H 5.007390 5.073219 4.697539 5.095315 5.349518 44 H 2.723468 1.091316 2.188169 2.813054 4.223482 45 H 3.300827 1.091453 2.176489 2.731044 4.174187 46 H 6.060766 4.218439 2.781334 2.167862 1.092443 47 H 6.834323 4.708121 3.511275 2.170684 1.092973 48 H 5.862041 4.237242 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735481 6.607681 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719645 3.026245 2.501490 3.716134 1.402242 22 C 5.975444 4.403588 3.772379 2.451178 2.423296 23 C 6.322856 5.203691 4.267625 1.428957 2.798838 24 C 5.540657 4.941974 3.762319 2.451604 2.423591 25 C 4.157490 3.762156 2.485095 3.717191 1.401621 26 C 3.860761 6.240900 5.750921 10.286362 6.758526 27 C 4.869057 7.231766 6.548129 10.520068 7.364667 28 C 6.123421 8.524277 7.900750 11.855017 8.744370 29 C 6.573608 8.983662 8.547366 12.904730 9.541986 30 C 5.868580 8.213063 7.959341 12.724441 9.089802 31 C 4.527047 6.851259 6.606910 11.483763 7.761480 32 H 6.758529 7.930711 7.043814 8.882572 7.136750 33 H 5.722539 7.619969 7.213242 11.281421 8.075558 34 H 2.430956 4.179086 3.163856 7.097581 3.775253 35 H 2.118737 4.261010 4.330079 9.797715 5.699552 36 H 3.489918 1.080586 2.214890 6.603707 2.938924 37 H 4.826187 2.738206 2.728271 4.581821 2.162382 38 H 6.863469 5.067059 4.646696 2.673227 3.406842 39 H 6.182875 5.881435 4.632026 2.674418 3.407154 40 H 3.778453 4.032857 2.685236 4.591847 2.151397 41 H 4.886262 7.128788 6.269240 9.755597 6.899044 42 H 7.638088 10.050613 9.624049 13.922547 10.612538 43 H 6.513910 8.773877 8.661448 13.618661 9.866636 44 H 3.379843 5.136004 5.003900 9.876002 6.124080 45 H 2.551911 3.918839 3.530731 8.121779 4.475402 46 H 2.763979 4.793454 4.183917 8.566041 5.079270 47 H 2.689683 4.480803 4.392783 9.428155 5.578144 48 H 3.434282 5.703983 5.399763 10.234441 6.521949 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426822 1.400862 0.000000 25 C 2.414528 2.788912 2.410298 1.385655 0.000000 26 C 8.032248 9.073196 9.026367 7.917268 6.706581 27 C 8.697554 9.605100 9.358693 8.136141 7.051327 28 C 10.080348 10.988211 10.717688 9.473453 8.413019 29 C 10.841524 11.849041 11.704906 10.515436 9.373685 30 C 10.323879 11.431269 11.449933 10.355108 9.124461 31 C 8.970081 10.101225 10.181089 9.138484 7.876134 32 H 7.917232 8.365083 8.089098 7.319499 6.812157 33 H 9.096727 10.059801 10.113528 9.206213 8.149347 34 H 5.106742 6.000210 5.844637 4.726413 3.533585 35 H 6.800753 8.070076 8.397957 7.541052 6.166345 36 H 2.928518 4.248984 5.272021 5.286248 4.290061 37 H 1.085087 2.132821 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158353 3.409018 3.873519 39 H 3.873716 3.409324 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394010 2.142933 1.084233 41 H 8.249602 9.042500 8.664807 7.390218 6.406714 42 H 11.918936 12.915462 12.742525 11.532537 10.412696 43 H 11.054214 12.213811 12.315566 11.266710 10.003447 44 H 7.090862 8.248154 8.557971 7.779322 6.543230 45 H 5.418963 6.518614 6.814161 6.092888 4.902400 46 H 6.434520 7.421078 7.300057 6.144441 4.914850 47 H 6.773550 7.929201 8.084594 7.121579 5.810541 48 H 7.826556 8.928640 8.928151 7.816275 6.534872 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395957 2.380279 2.723385 2.395500 1.384939 32 H 5.626314 5.611807 6.434431 7.199649 7.211719 33 H 3.139094 3.651126 4.059747 4.058445 3.593008 34 H 3.193686 3.609097 4.993778 5.875527 5.632161 35 H 2.761126 4.038796 4.995883 5.052050 4.099010 36 H 7.294959 8.307921 9.595262 10.023949 9.208584 37 H 8.336532 9.142946 10.512586 11.160001 10.517938 38 H 10.052528 10.629924 12.015183 12.846576 12.382708 39 H 8.139598 8.173569 9.456783 10.591367 10.572981 40 H 5.885289 6.113565 7.452929 8.462784 8.305583 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411441 3.870182 3.380227 2.164331 1.084430 44 H 2.738362 3.986807 4.924684 4.980568 4.046574 45 H 3.459716 4.486824 5.711446 6.134234 5.429872 46 H 3.321291 3.651945 4.734079 5.439958 5.222887 47 H 4.004647 4.723697 5.636631 5.958198 5.404404 48 H 2.663039 3.187350 3.924801 4.234174 3.847352 31 32 33 34 35 31 C 0.000000 32 H 6.474742 0.000000 33 H 3.096640 4.161173 0.000000 34 H 4.431781 5.006259 4.955053 0.000000 35 H 2.827929 7.117711 4.774112 3.479570 0.000000 36 H 7.848879 8.734544 8.544525 5.221370 5.204331 37 H 9.140940 8.379644 9.278451 5.636659 6.814506 38 H 11.036712 9.124258 10.903839 7.024771 8.939323 39 H 9.433590 7.367247 9.477086 5.013441 8.079078 40 H 7.116489 6.442468 7.555954 2.745158 5.623864 41 H 3.368759 5.269165 4.209904 3.169421 4.519594 42 H 3.389588 7.981371 4.825459 6.929591 6.059130 43 H 2.135596 8.002034 4.102812 6.553202 4.570974 44 H 2.802975 5.152989 2.684239 3.639716 2.561260 45 H 4.102921 4.594124 3.789912 2.552692 3.023436 46 H 4.246933 7.399134 6.235505 2.645293 3.062039 47 H 4.425974 8.583117 6.822668 3.878724 2.513591 48 H 3.064512 7.871964 5.722034 3.742023 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306237 0.000000 38 H 4.708675 2.457353 0.000000 39 H 6.300848 4.958543 4.304358 0.000000 40 H 4.762382 4.299319 4.957738 2.473261 0.000000 41 H 8.205808 8.805907 10.089071 7.325663 5.423844 42 H 11.086978 12.243182 13.918266 11.567065 9.481682 43 H 9.720081 11.164954 13.133954 11.536917 9.226428 44 H 6.026939 7.105311 9.057725 8.292720 6.097790 45 H 4.824247 5.524322 7.339421 6.662763 4.587153 46 H 5.804908 6.869980 8.446138 6.371978 4.036498 47 H 5.371498 6.958566 8.857942 7.541260 5.154888 48 H 6.700663 8.106389 9.918053 8.081851 5.697031 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953018 2.522813 0.000000 44 H 4.472757 5.980394 4.525142 0.000000 45 H 4.562842 7.193157 6.080593 1.772827 0.000000 46 H 3.490851 6.395497 6.058333 4.762406 4.401567 47 H 4.892011 6.872574 5.984579 4.908075 4.821360 48 H 3.550090 5.131427 4.545188 4.413757 4.734834 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305668 0.0724292 0.0656209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9870773433 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= 0.000024 0.000004 -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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 409. Iteration 1 A*A^-1 deviation from orthogonality is 4.22D-15 for 2414 615. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 371. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2450 1406. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 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 -0.000000112 0.000000122 -0.000000267 2 9 0.000000250 0.000000688 0.000000412 3 9 0.000000140 0.000000835 0.000000157 4 8 -0.000000047 0.000000104 0.000000133 5 7 0.000000498 -0.000000018 0.000000545 6 7 0.000000049 -0.000000167 0.000000353 7 7 0.000000456 0.000000037 0.000000718 8 7 -0.000000275 -0.000000063 -0.000000185 9 7 -0.000000444 -0.000001495 -0.000000793 10 6 0.000000263 -0.000000346 0.000000758 11 6 0.000000139 0.000000072 0.000000677 12 6 0.000000070 0.000000167 0.000000415 13 6 0.000000002 0.000000172 0.000000062 14 6 -0.000000052 0.000000427 -0.000000012 15 6 -0.000000082 0.000000516 -0.000000302 16 6 0.000000156 0.000000019 -0.000000012 17 6 -0.000000153 -0.000000329 -0.000000107 18 6 0.000000061 -0.000000263 -0.000000629 19 6 -0.000000350 -0.000001318 -0.000000660 20 6 -0.000000193 -0.000000610 -0.000000394 21 6 -0.000000207 -0.000000842 -0.000000320 22 6 -0.000000308 -0.000001064 -0.000000483 23 6 -0.000000307 -0.000001054 -0.000000688 24 6 -0.000000273 -0.000000825 -0.000000519 25 6 -0.000000244 -0.000000578 -0.000000488 26 6 0.000000086 0.000000556 0.000000198 27 6 0.000000022 0.000000609 0.000000200 28 6 0.000000195 0.000000777 0.000000265 29 6 0.000000176 0.000001027 0.000000341 30 6 0.000000197 0.000000984 0.000000443 31 6 0.000000272 0.000000657 0.000000432 32 1 0.000000309 -0.000000420 0.000000653 33 1 0.000000383 0.000000312 0.000000746 34 1 -0.000000010 0.000000024 -0.000000217 35 1 0.000000052 0.000000435 0.000000063 36 1 -0.000000220 -0.000000390 -0.000000241 37 1 -0.000000218 -0.000000835 -0.000000332 38 1 -0.000000300 -0.000001255 -0.000000516 39 1 -0.000000330 -0.000000812 -0.000000644 40 1 -0.000000224 -0.000000392 -0.000000434 41 1 0.000000044 0.000000425 0.000000016 42 1 0.000000246 0.000001194 0.000000409 43 1 0.000000298 0.000001114 0.000000526 44 1 0.000000235 0.000000221 0.000000487 45 1 0.000000159 -0.000000088 0.000000223 46 1 -0.000000184 0.000000402 -0.000000389 47 1 -0.000000154 0.000000567 -0.000000394 48 1 -0.000000075 0.000000703 -0.000000209 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001495 RMS 0.000000483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000159 RMS 0.000000044 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= 3.59D-11 DEPred=-9.57D-12 R=-3.75D+00 Trust test=-3.75D+00 RLast= 6.68D-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 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 -1 0 0 -1 -1 -1 -1 ITU= 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00208 0.00314 0.00342 0.00420 0.00693 Eigenvalues --- 0.00849 0.00956 0.01331 0.01483 0.01655 Eigenvalues --- 0.01805 0.01915 0.02037 0.02072 0.02078 Eigenvalues --- 0.02139 0.02150 0.02169 0.02184 0.02194 Eigenvalues --- 0.02203 0.02211 0.02219 0.02236 0.02242 Eigenvalues --- 0.02261 0.02269 0.02286 0.02295 0.02405 Eigenvalues --- 0.02449 0.02500 0.03199 0.04546 0.04780 Eigenvalues --- 0.04888 0.05064 0.05448 0.05546 0.05598 Eigenvalues --- 0.05845 0.05929 0.06537 0.06701 0.07449 Eigenvalues --- 0.07472 0.08510 0.08659 0.09840 0.12720 Eigenvalues --- 0.14921 0.15364 0.15819 0.15903 0.15961 Eigenvalues --- 0.15993 0.16001 0.16002 0.16010 0.16019 Eigenvalues --- 0.16028 0.16098 0.16137 0.16943 0.18126 Eigenvalues --- 0.19091 0.19489 0.20764 0.21668 0.22109 Eigenvalues --- 0.22191 0.22859 0.23070 0.23505 0.23795 Eigenvalues --- 0.24234 0.24562 0.24804 0.24900 0.25010 Eigenvalues --- 0.25114 0.25378 0.25755 0.26233 0.26706 Eigenvalues --- 0.27493 0.28591 0.29548 0.29970 0.30756 Eigenvalues --- 0.32719 0.33564 0.34462 0.34500 0.34552 Eigenvalues --- 0.34685 0.34731 0.34786 0.35066 0.35349 Eigenvalues --- 0.35419 0.35446 0.35482 0.35496 0.35556 Eigenvalues --- 0.35679 0.35915 0.35996 0.36440 0.37006 Eigenvalues --- 0.39749 0.40964 0.41539 0.42242 0.42531 Eigenvalues --- 0.42975 0.44035 0.45490 0.45689 0.46795 Eigenvalues --- 0.46915 0.46964 0.47452 0.47718 0.47839 Eigenvalues --- 0.48076 0.48761 0.49269 0.51544 0.51823 Eigenvalues --- 0.52971 0.54203 0.54352 0.56791 0.59576 Eigenvalues --- 0.62415 0.68012 1.26607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-3.26672576D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08477192D-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 3.27903 -0.00000 0.00000 -0.00000 -0.00000 3.27903 R2 3.23777 0.00000 0.00000 0.00000 0.00000 3.23777 R3 2.55707 -0.00000 0.00000 -0.00000 -0.00000 2.55707 R4 2.53667 0.00000 0.00000 -0.00000 -0.00000 2.53667 R5 2.64916 -0.00000 0.00000 0.00000 0.00000 2.64916 R6 1.84578 -0.00000 0.00000 -0.00000 -0.00000 1.84578 R7 2.54818 -0.00000 0.00000 -0.00000 -0.00000 2.54818 R8 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R9 2.72919 0.00000 0.00000 0.00000 0.00000 2.72919 R10 2.49586 -0.00000 0.00000 0.00000 0.00000 2.49586 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49618 0.00000 0.00000 0.00000 0.00000 2.49618 R13 2.46433 -0.00000 0.00000 -0.00000 -0.00000 2.46433 R14 2.60306 -0.00000 0.00000 -0.00000 -0.00000 2.60306 R15 2.19649 -0.00000 0.00000 0.00000 0.00000 2.19649 R16 2.04433 0.00000 0.00000 0.00000 0.00000 2.04433 R17 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R18 2.93360 0.00000 0.00000 0.00000 0.00000 2.93361 R19 2.06229 -0.00000 0.00000 -0.00000 -0.00000 2.06229 R20 2.06255 -0.00000 0.00000 -0.00000 -0.00000 2.06255 R21 2.95554 -0.00000 0.00000 -0.00000 -0.00000 2.95554 R22 2.87914 -0.00000 0.00000 -0.00000 -0.00000 2.87914 R23 2.89676 0.00000 0.00000 0.00000 0.00000 2.89676 R24 2.84058 -0.00000 0.00000 0.00000 0.00000 2.84058 R25 2.06661 -0.00000 0.00000 -0.00000 -0.00000 2.06661 R26 2.06442 -0.00000 0.00000 -0.00000 -0.00000 2.06442 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06500 -0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59094 0.00000 0.00000 0.00000 0.00000 2.59095 R30 2.04201 0.00000 0.00000 0.00000 0.00000 2.04201 R31 2.77577 0.00000 0.00000 0.00000 0.00000 2.77577 R32 2.70034 0.00000 0.00000 -0.00000 -0.00000 2.70034 R33 2.64985 0.00000 0.00000 0.00000 0.00000 2.64985 R34 2.64868 -0.00000 0.00000 -0.00000 -0.00000 2.64868 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05052 0.00000 0.00000 -0.00000 -0.00000 2.05052 R37 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R38 2.04967 0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64725 -0.00000 0.00000 -0.00000 -0.00000 2.64725 R40 2.61851 0.00000 0.00000 0.00000 0.00000 2.61851 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 2.63625 -0.00000 0.00000 -0.00000 -0.00000 2.63625 R44 2.63798 -0.00000 0.00000 -0.00000 -0.00000 2.63798 R45 2.61936 0.00000 0.00000 -0.00000 -0.00000 2.61936 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61876 0.00000 0.00000 0.00000 0.00000 2.61876 R48 2.62818 0.00000 0.00000 0.00000 0.00000 2.62818 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61715 0.00000 0.00000 0.00000 0.00000 2.61715 R51 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56465 -0.00000 0.00000 -0.00000 -0.00000 1.56465 A2 1.85758 0.00000 0.00000 -0.00000 -0.00000 1.85758 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.11036 -0.00000 0.00000 -0.00000 -0.00000 2.11036 A5 2.25826 -0.00000 0.00000 0.00000 0.00000 2.25826 A6 1.78747 0.00000 0.00000 0.00000 0.00000 1.78747 A7 1.78454 -0.00000 0.00000 0.00000 0.00000 1.78454 A8 1.96018 0.00000 0.00000 0.00000 0.00000 1.96018 A9 2.01053 -0.00000 0.00000 -0.00000 -0.00000 2.01053 A10 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A11 2.15121 0.00000 0.00000 0.00000 0.00000 2.15121 A12 1.92827 -0.00000 0.00000 -0.00000 -0.00000 1.92827 A13 2.14580 0.00000 0.00000 0.00000 0.00000 2.14580 A14 2.20906 0.00000 0.00000 0.00000 0.00000 2.20906 A15 1.96613 -0.00000 0.00000 -0.00000 -0.00000 1.96613 A16 1.90001 0.00000 0.00000 0.00000 0.00000 1.90001 A17 1.85811 0.00000 0.00000 -0.00000 -0.00000 1.85811 A18 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A19 1.91261 0.00000 0.00000 -0.00000 -0.00000 1.91261 A20 1.89580 -0.00000 0.00000 0.00000 0.00000 1.89580 A21 1.91772 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000123 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.090701D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963930 7.975235 6.692539 2 9 0 -2.001261 10.812199 2.800647 3 9 0 2.380782 9.369800 -0.041615 4 8 0 1.081693 8.427958 4.472777 5 7 0 1.113067 11.199951 5.092887 6 7 0 2.115474 10.928007 5.952835 7 7 0 2.702507 12.609282 4.559571 8 7 0 -0.488441 7.381194 6.490051 9 7 0 3.763521 4.213867 11.973992 10 6 0 3.041958 11.797870 5.593182 11 6 0 1.480443 12.199206 4.271073 12 6 0 -0.110826 10.433504 5.113686 13 6 0 -0.055747 9.193713 4.181044 14 6 0 -1.351873 8.340599 4.376925 15 6 0 -1.362356 7.116081 3.454843 16 6 0 -1.474214 7.892846 5.806633 17 6 0 -2.183561 7.277736 8.049044 18 6 0 -0.863940 7.032999 7.768805 19 6 0 2.979741 4.694533 11.262893 20 6 0 0.123598 6.439556 8.679950 21 6 0 -0.114785 6.363627 10.059693 22 6 0 0.815682 5.790138 10.909667 23 6 0 2.015254 5.284745 10.389203 24 6 0 2.268889 5.362459 9.013687 25 6 0 1.328775 5.935289 8.172206 26 6 0 0.065412 9.648017 2.731832 27 6 0 1.181922 9.294124 1.974001 28 6 0 1.294460 9.726215 0.661784 29 6 0 0.328213 10.510795 0.052512 30 6 0 -0.790365 10.871019 0.796336 31 6 0 -0.900858 10.438657 2.107409 32 1 0 3.995477 11.851798 6.101325 33 1 0 0.834213 12.593216 3.499004 34 1 0 0.907116 7.988424 5.327388 35 1 0 -2.211778 8.973389 4.140059 36 1 0 -2.733605 7.070139 8.955698 37 1 0 -1.028498 6.771411 10.479518 38 1 0 0.624260 5.738230 11.976016 39 1 0 3.197579 4.971668 8.611806 40 1 0 1.519927 5.989538 7.106336 41 1 0 1.956948 8.682325 2.418508 42 1 0 0.450728 10.829919 -0.976329 43 1 0 -1.578967 11.482782 0.372260 44 1 0 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6.330192 9.522013 4.977407 5.915268 18 C 2.540889 6.344955 8.774481 4.073720 5.332221 19 C 8.184031 11.569175 12.247806 7.977889 9.158269 20 C 3.980068 7.628973 9.473484 4.750998 6.042137 21 C 4.696023 8.720225 10.830574 6.075084 7.040370 22 C 6.069949 9.945475 11.627299 6.961494 7.949178 23 C 6.759906 10.211333 11.208178 6.764275 7.990905 24 C 6.292593 9.302457 9.903019 5.605941 7.126353 25 C 4.977762 7.982922 8.964900 4.467686 6.102901 26 C 5.259498 2.373014 3.623582 2.356324 3.013414 27 C 6.418112 3.622230 2.346423 2.646540 3.655731 28 C 7.587479 4.076257 1.342347 4.031676 4.673273 29 C 7.833086 3.615181 2.350270 4.944157 5.147457 30 C 6.919188 2.342432 3.607214 4.794723 4.710796 31 C 5.598941 1.353145 4.065700 3.683530 3.680835 32 H 7.988156 6.923591 6.819330 4.781735 3.122521 33 H 6.778666 3.420474 5.031726 4.284724 2.135278 34 H 4.104730 4.776692 5.736383 0.976743 3.226656 35 H 2.842042 2.284637 6.223756 3.354870 4.113400 36 H 2.448293 7.240442 10.601747 6.041254 6.839119 37 H 4.419988 8.731512 11.360856 6.578601 7.294797 38 H 6.767158 10.808604 12.676637 7.983888 8.800386 39 H 7.118230 9.742141 9.741274 5.792622 7.451140 40 H 4.921300 7.361778 7.953643 3.615739 5.600706 41 H 6.556094 4.511077 2.589297 2.247398 3.768671 42 H 8.866829 4.503122 2.594368 5.988346 6.116453 43 H 7.359820 2.554423 4.507282 5.764140 5.441633 44 H 4.149906 2.310157 6.143988 3.358791 2.072647 45 H 3.491406 3.838470 6.765823 2.722264 2.042161 46 H 4.205778 4.649470 5.472872 2.618298 5.172280 47 H 3.463363 4.388215 6.570837 3.938015 5.954073 48 H 4.608650 3.470419 4.877692 3.354518 5.254031 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432703 6.421977 0.000000 9 N 9.167882 11.250883 7.627893 0.000000 10 C 1.320751 1.357191 5.724955 9.937428 0.000000 11 C 2.201712 1.320922 5.658056 11.327535 2.085035 12 C 2.430045 3.599430 3.369505 10.037841 3.468639 13 C 3.295637 4.406513 2.967147 10.005784 4.286204 14 C 4.604418 5.890077 2.476141 10.045526 5.721691 15 C 5.732892 6.922340 3.169621 10.357285 6.774188 16 C 4.703131 6.422221 1.304069 8.888480 5.974159 17 C 6.016666 8.029661 2.305341 7.756307 7.332729 18 C 5.229316 7.356198 1.377481 6.858899 6.534016 19 C 8.234067 10.375674 6.482781 1.162331 9.088832 20 C 5.617020 7.854540 2.461083 5.390125 6.837871 21 C 6.532526 8.786163 3.730604 4.829831 7.710105 22 C 7.256538 9.507078 4.874957 3.508159 8.325512 23 C 7.178984 9.386467 5.085959 2.591288 8.153326 24 C 6.353556 8.517253 4.248164 3.509501 7.328847 25 C 5.520120 7.712356 2.867501 4.831652 6.629947 26 C 4.026908 4.366233 4.423737 11.341231 4.654999 27 C 4.401387 4.470751 5.181131 11.509712 4.777755 28 C 5.487585 5.048506 6.530433 12.823740 5.627094 29 C 6.179173 5.509492 7.204390 13.913100 6.302381 30 C 5.919175 5.420669 6.684939 13.783887 6.209306 31 C 4.911723 4.869183 5.359638 12.563993 5.435427 32 H 2.099964 2.150013 6.343731 9.637428 1.081812 33 H 3.230454 2.148390 6.153125 12.272724 3.145201 34 H 3.239207 5.016502 1.915226 8.159882 4.374937 35 H 5.082499 6.127471 3.320758 10.942018 6.139299 36 H 6.885775 8.919605 3.349170 7.712395 8.186274 37 H 6.903094 9.113007 4.071774 5.633643 8.106181 38 H 8.089265 10.321536 5.833802 3.489793 9.127160 39 H 6.612039 8.660188 4.888190 3.492685 7.465477 40 H 5.106242 7.190654 2.519932 5.646308 6.192166 41 H 4.190428 4.534424 4.924462 10.702247 4.578474 42 H 7.127013 6.235610 8.277836 14.915011 7.128105 43 H 6.715615 6.093734 7.445780 14.696241 6.979273 44 H 3.257738 3.958142 4.082531 10.968944 4.115928 45 H 2.515374 4.185040 2.759197 9.212360 3.745351 46 H 5.631218 6.950419 2.986336 9.629690 6.655985 47 H 6.631676 7.912922 3.468298 10.537651 7.735495 48 H 6.078914 6.931771 4.176434 11.319070 6.977641 11 12 13 14 15 11 C 0.000000 12 C 2.521872 0.000000 13 C 3.376533 1.552397 0.000000 14 C 4.787699 2.542295 1.564005 0.000000 15 C 5.880978 3.914509 2.559521 1.532902 0.000000 16 C 5.443590 2.965459 2.519294 1.503169 2.479273 17 C 7.205474 4.782408 4.812482 3.912268 4.669817 18 C 6.664830 4.379529 4.265430 3.667799 4.343454 19 C 10.365980 8.961034 8.922409 8.914776 9.256529 20 C 7.379213 5.359553 5.278039 4.930213 5.474256 21 C 8.372983 6.405224 6.524675 6.142691 6.763628 22 C 9.251431 7.484160 7.590657 7.340290 7.878856 23 C 9.248097 7.672093 7.623012 7.538121 7.927634 24 C 8.357939 6.825580 6.590666 6.593845 6.867450 25 C 7.380955 5.626805 5.335129 5.232165 5.557875 26 C 3.298506 2.514215 1.523577 2.534634 2.995324 27 C 3.715528 3.581480 2.532380 3.619858 3.661983 28 C 4.379183 4.721707 3.806811 4.767104 4.655390 29 C 4.687710 5.080769 4.350507 5.121815 5.094896 30 C 4.358262 4.392345 3.848281 4.420286 4.636204 31 C 3.667638 3.108356 2.562042 3.123454 3.614979 32 H 3.129842 4.455190 5.212036 6.625423 7.624780 33 H 1.081178 2.857386 3.579642 4.861530 5.901346 34 H 4.378948 2.657120 1.921960 2.475972 3.068862 35 H 4.904646 2.737496 2.167646 1.093602 2.154212 36 H 8.124730 5.740405 5.871781 4.948578 5.669378 37 H 8.619775 6.560884 6.817959 6.309403 7.041045 38 H 10.091749 8.347306 8.553617 8.271857 8.857511 39 H 8.603943 7.281074 6.931194 7.069754 7.210117 40 H 6.826437 5.136033 4.615931 4.606995 4.786445 41 H 4.003437 3.821819 2.723783 3.860112 3.813777 42 H 5.520008 6.128684 5.434352 6.172796 6.059303 43 H 5.007394 5.073218 4.697539 5.095314 5.349516 44 H 2.723474 1.091316 2.188170 2.813057 4.223484 45 H 3.300829 1.091452 2.176489 2.731042 4.174186 46 H 6.060759 4.218441 2.781335 2.167862 1.092443 47 H 6.834319 4.708121 3.511275 2.170683 1.092973 48 H 5.862035 4.237242 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735482 6.607681 5.696574 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719647 3.026242 2.501491 3.716134 1.402242 22 C 5.975446 4.403586 3.772379 2.451177 2.423296 23 C 6.322857 5.203692 4.267626 1.428957 2.798839 24 C 5.540656 4.941977 3.762320 2.451604 2.423591 25 C 4.157488 3.762159 2.485095 3.717191 1.401621 26 C 3.860761 6.240902 5.750923 10.286365 6.758528 27 C 4.869056 7.231767 6.548129 10.520071 7.364669 28 C 6.123420 8.524277 7.900750 11.855020 8.744371 29 C 6.573607 8.983663 8.547367 12.904733 9.541988 30 C 5.868580 8.213065 7.959342 12.724444 9.089804 31 C 4.527047 6.851261 6.606912 11.483766 7.761482 32 H 6.758525 7.930711 7.043809 8.882564 7.136744 33 H 5.722541 7.619984 7.213248 11.281420 8.075562 34 H 2.430955 4.179087 3.163857 7.097584 3.775256 35 H 2.118737 4.261010 4.330079 9.797716 5.699552 36 H 3.489918 1.080586 2.214891 6.603709 2.938925 37 H 4.826192 2.738200 2.728272 4.581820 2.162382 38 H 6.863472 5.067055 4.646696 2.673227 3.406842 39 H 6.182873 5.881439 4.632027 2.674419 3.407154 40 H 3.778450 4.032862 2.685237 4.591847 2.151397 41 H 4.886260 7.128788 6.269240 9.755600 6.899046 42 H 7.638087 10.050614 9.624049 13.922550 10.612540 43 H 6.513910 8.773880 8.661450 13.618664 9.866639 44 H 3.379849 5.136018 5.003909 9.876010 6.124089 45 H 2.551913 3.918851 3.530739 8.121786 4.475410 46 H 2.763979 4.793448 4.183914 8.566044 5.079270 47 H 2.689682 4.480795 4.392780 9.428157 5.578143 48 H 3.434282 5.703978 5.399762 10.234444 6.521949 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426821 1.400862 0.000000 25 C 2.414528 2.788911 2.410298 1.385655 0.000000 26 C 8.032262 9.073209 9.026370 7.917261 6.706571 27 C 8.697567 9.605112 9.358695 8.136133 7.051318 28 C 10.080360 10.988223 10.717690 9.473445 8.413010 29 C 10.841537 11.849053 11.704909 10.515429 9.373677 30 C 10.323892 11.431281 11.449936 10.355101 9.124452 31 C 8.970095 10.101237 10.181092 9.138477 7.876125 32 H 7.917256 8.365104 8.089090 7.319459 6.812116 33 H 9.096758 10.059828 10.113528 9.206186 8.149319 34 H 5.106755 6.000221 5.844640 4.726406 3.533574 35 H 6.800758 8.070080 8.397958 7.541051 6.166342 36 H 2.928512 4.248980 5.272023 5.286254 4.290067 37 H 1.085087 2.132820 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158354 3.409018 3.873519 39 H 3.873716 3.409324 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394009 2.142933 1.084233 41 H 8.249614 9.042512 8.664810 7.390210 6.406703 42 H 11.918948 12.915474 12.742527 11.532529 10.412687 43 H 11.054227 12.213823 12.315569 11.266703 10.003439 44 H 7.090890 8.248179 8.557979 7.779312 6.543219 45 H 5.418993 6.518639 6.814168 6.092877 4.902385 46 H 6.434514 7.421074 7.300059 6.144450 4.914860 47 H 6.773539 7.929191 8.084595 7.121591 5.810554 48 H 7.826553 8.928638 8.928153 7.816281 6.534878 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395956 2.380279 2.723385 2.395500 1.384939 32 H 5.626326 5.611826 6.434455 7.199671 7.211735 33 H 3.139078 3.651102 4.059722 4.058426 3.592998 34 H 3.193685 3.609096 4.993778 5.875526 5.632160 35 H 2.761127 4.038797 4.995883 5.052050 4.099011 36 H 7.294962 8.307921 9.595263 10.023950 9.208586 37 H 8.336554 9.142967 10.512607 11.160023 10.517960 38 H 10.052546 10.629942 12.015200 12.846594 12.382727 39 H 8.139583 8.173552 9.456767 10.591351 10.572966 40 H 5.885267 6.113542 7.452908 8.462764 8.305564 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411440 3.870182 3.380227 2.164331 1.084429 44 H 2.738362 3.986807 4.924684 4.980567 4.046572 45 H 3.459715 4.486825 5.711446 6.134234 5.429871 46 H 3.321290 3.651943 4.734076 5.439955 5.222885 47 H 4.004645 4.723695 5.636628 5.958195 5.404401 48 H 2.663038 3.187347 3.924798 4.234170 3.847349 31 32 33 34 35 31 C 0.000000 32 H 6.474753 0.000000 33 H 3.096633 4.161173 0.000000 34 H 4.431781 5.006258 4.955039 0.000000 35 H 2.827930 7.117712 4.774114 3.479570 0.000000 36 H 7.848882 8.734544 8.544543 5.221372 5.204330 37 H 9.140963 8.379692 9.278506 5.636680 6.814514 38 H 11.036730 9.124298 10.903882 7.024787 8.939328 39 H 9.433575 7.367181 9.477038 5.013426 8.079074 40 H 7.116469 6.442398 7.555899 2.745130 5.623859 41 H 3.368759 5.269184 4.209878 3.169422 4.519594 42 H 3.389588 7.981395 4.825442 6.929591 6.059130 43 H 2.135596 8.002049 4.102809 6.553201 4.570975 44 H 2.802974 5.152987 2.684248 3.639717 2.561262 45 H 4.102919 4.594119 3.789916 2.552692 3.023433 46 H 4.246932 7.399141 6.235492 2.645297 3.062039 47 H 4.425972 8.583120 6.822660 3.878726 2.513590 48 H 3.064510 7.871973 5.722021 3.742024 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306221 0.000000 38 H 4.708668 2.457352 0.000000 39 H 6.300856 4.958543 4.304358 0.000000 40 H 4.762392 4.299320 4.957737 2.473260 0.000000 41 H 8.205808 8.805928 10.089089 7.325646 5.423820 42 H 11.086978 12.243203 13.918284 11.567049 9.481663 43 H 9.720084 11.164976 13.133973 11.536903 9.226410 44 H 6.026953 7.105356 9.057760 8.292698 6.097760 45 H 4.824260 5.524370 7.339457 6.662739 4.587117 46 H 5.804901 6.869971 8.446131 6.371992 4.036517 47 H 5.371488 6.958547 8.857927 7.541279 5.154914 48 H 6.700657 8.106384 9.918049 8.081860 5.697042 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953017 2.522812 0.000000 44 H 4.472758 5.980393 4.525140 0.000000 45 H 4.562843 7.193157 6.080591 1.772827 0.000000 46 H 3.490849 6.395494 6.058331 4.762408 4.401568 47 H 4.892009 6.872570 5.984577 4.908076 4.821359 48 H 3.550088 5.131423 4.545185 4.413757 4.734833 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305668 0.0724291 0.0656208 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9868992135 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 722. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2860 39. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 757. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 1351 735. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 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 -0.000000053 -0.000000007 0.000000002 2 9 0.000000185 0.000000703 0.000000398 3 9 0.000000100 0.000000861 0.000000184 4 8 0.000000019 0.000000110 -0.000000130 5 7 -0.000000002 0.000000016 0.000000524 6 7 0.000000319 -0.000000300 0.000000509 7 7 0.000000290 -0.000000056 0.000000806 8 7 -0.000000033 -0.000000159 -0.000000239 9 7 -0.000000410 -0.000001509 -0.000000772 10 6 0.000000285 -0.000000223 0.000000550 11 6 0.000000435 0.000000124 0.000000712 12 6 0.000000312 0.000000053 0.000000289 13 6 0.000000140 0.000000380 0.000000182 14 6 0.000000017 0.000000260 -0.000000065 15 6 -0.000000132 0.000000534 -0.000000246 16 6 -0.000000149 0.000000132 -0.000000247 17 6 -0.000000088 -0.000000206 -0.000000375 18 6 -0.000000281 -0.000000404 0.000000020 19 6 -0.000000316 -0.000001346 -0.000000655 20 6 -0.000000230 -0.000000552 -0.000000387 21 6 -0.000000232 -0.000000790 -0.000000536 22 6 -0.000000281 -0.000001035 -0.000000508 23 6 -0.000000369 -0.000001044 -0.000000522 24 6 -0.000000329 -0.000000818 -0.000000689 25 6 -0.000000274 -0.000000587 -0.000000447 26 6 0.000000165 0.000000506 0.000000201 27 6 0.000000147 0.000000546 0.000000115 28 6 0.000000079 0.000000847 0.000000203 29 6 0.000000254 0.000000989 0.000000387 30 6 0.000000262 0.000000947 0.000000435 31 6 0.000000119 0.000000796 0.000000262 32 1 0.000000261 -0.000000437 0.000000642 33 1 0.000000354 0.000000345 0.000000779 34 1 -0.000000067 -0.000000053 -0.000000004 35 1 0.000000054 0.000000497 0.000000061 36 1 -0.000000090 -0.000000392 -0.000000340 37 1 -0.000000157 -0.000000804 -0.000000336 38 1 -0.000000271 -0.000001227 -0.000000507 39 1 -0.000000314 -0.000000859 -0.000000622 40 1 -0.000000231 -0.000000426 -0.000000480 41 1 0.000000029 0.000000433 0.000000066 42 1 0.000000252 0.000001184 0.000000449 43 1 0.000000288 0.000001111 0.000000543 44 1 0.000000221 0.000000223 0.000000445 45 1 0.000000085 -0.000000052 0.000000353 46 1 -0.000000133 0.000000418 -0.000000379 47 1 -0.000000161 0.000000553 -0.000000399 48 1 -0.000000066 0.000000719 -0.000000230 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001509 RMS 0.000000481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000137 RMS 0.000000040 Search for a local minimum. Step number 146 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 146 DE= -5.00D-12 DEPred=-1.09D-11 R= 4.59D-01 Trust test= 4.59D-01 RLast= 7.01D-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 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 -1 0 0 -1 -1 -1 ITU= -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00208 0.00314 0.00342 0.00420 0.00693 Eigenvalues --- 0.00849 0.00956 0.01331 0.01483 0.01655 Eigenvalues --- 0.01805 0.01915 0.02037 0.02072 0.02078 Eigenvalues --- 0.02139 0.02150 0.02169 0.02184 0.02194 Eigenvalues --- 0.02203 0.02211 0.02219 0.02236 0.02242 Eigenvalues --- 0.02261 0.02269 0.02286 0.02295 0.02405 Eigenvalues --- 0.02449 0.02500 0.03199 0.04546 0.04780 Eigenvalues --- 0.04888 0.05064 0.05448 0.05546 0.05598 Eigenvalues --- 0.05845 0.05929 0.06537 0.06701 0.07449 Eigenvalues --- 0.07472 0.08510 0.08659 0.09840 0.12720 Eigenvalues --- 0.14921 0.15364 0.15819 0.15903 0.15961 Eigenvalues --- 0.15993 0.16001 0.16002 0.16010 0.16019 Eigenvalues --- 0.16028 0.16098 0.16137 0.16943 0.18126 Eigenvalues --- 0.19091 0.19489 0.20764 0.21668 0.22109 Eigenvalues --- 0.22191 0.22859 0.23070 0.23505 0.23795 Eigenvalues --- 0.24234 0.24562 0.24804 0.24900 0.25010 Eigenvalues --- 0.25114 0.25378 0.25755 0.26233 0.26706 Eigenvalues --- 0.27493 0.28591 0.29548 0.29970 0.30756 Eigenvalues --- 0.32719 0.33564 0.34462 0.34500 0.34552 Eigenvalues --- 0.34685 0.34731 0.34786 0.35066 0.35349 Eigenvalues --- 0.35419 0.35446 0.35482 0.35496 0.35556 Eigenvalues --- 0.35679 0.35915 0.35996 0.36440 0.37006 Eigenvalues --- 0.39749 0.40964 0.41539 0.42242 0.42531 Eigenvalues --- 0.42975 0.44035 0.45490 0.45689 0.46795 Eigenvalues --- 0.46915 0.46964 0.47452 0.47718 0.47839 Eigenvalues --- 0.48076 0.48761 0.49269 0.51544 0.51823 Eigenvalues --- 0.52971 0.54203 0.54352 0.56791 0.59576 Eigenvalues --- 0.62415 0.68012 1.26607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-3.05027699D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08477187D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002123 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 0.00000 0.00000 0.00000 0.00000 3.27903 R2 3.23777 -0.00000 0.00000 -0.00000 -0.00000 3.23777 R3 2.55707 0.00000 0.00000 0.00000 0.00000 2.55707 R4 2.53667 -0.00000 0.00000 0.00000 0.00000 2.53667 R5 2.64916 0.00000 0.00000 -0.00000 -0.00000 2.64916 R6 1.84578 0.00000 0.00000 0.00000 0.00000 1.84578 R7 2.54818 0.00000 0.00000 0.00000 0.00000 2.54818 R8 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R9 2.72919 -0.00000 0.00000 -0.00000 -0.00000 2.72919 R10 2.49586 0.00000 0.00000 -0.00000 -0.00000 2.49586 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49618 -0.00000 0.00000 -0.00000 -0.00000 2.49618 R13 2.46433 0.00000 0.00000 -0.00000 -0.00000 2.46433 R14 2.60306 0.00000 0.00000 0.00000 0.00000 2.60306 R15 2.19649 0.00000 0.00000 -0.00000 -0.00000 2.19649 R16 2.04433 -0.00000 0.00000 -0.00000 -0.00000 2.04433 R17 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R18 2.93361 -0.00000 0.00000 -0.00000 -0.00000 2.93360 R19 2.06229 0.00000 0.00000 0.00000 0.00000 2.06229 R20 2.06255 0.00000 0.00000 0.00000 0.00000 2.06255 R21 2.95554 0.00000 0.00000 0.00000 0.00000 2.95554 R22 2.87914 0.00000 0.00000 0.00000 0.00000 2.87914 R23 2.89676 -0.00000 0.00000 -0.00000 -0.00000 2.89676 R24 2.84058 0.00000 0.00000 -0.00000 -0.00000 2.84058 R25 2.06661 0.00000 0.00000 0.00000 0.00000 2.06661 R26 2.06442 0.00000 0.00000 0.00000 0.00000 2.06442 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59095 -0.00000 0.00000 -0.00000 -0.00000 2.59094 R30 2.04201 -0.00000 0.00000 -0.00000 -0.00000 2.04201 R31 2.77577 -0.00000 0.00000 -0.00000 -0.00000 2.77577 R32 2.70034 0.00000 0.00000 0.00000 0.00000 2.70034 R33 2.64985 -0.00000 0.00000 -0.00000 -0.00000 2.64985 R34 2.64868 -0.00000 0.00000 0.00000 0.00000 2.64868 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05052 -0.00000 0.00000 0.00000 0.00000 2.05052 R37 2.64918 0.00000 0.00000 -0.00000 -0.00000 2.64918 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64725 0.00000 0.00000 0.00000 0.00000 2.64725 R40 2.61851 -0.00000 0.00000 -0.00000 -0.00000 2.61851 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 2.63625 0.00000 0.00000 -0.00000 -0.00000 2.63625 R44 2.63798 0.00000 0.00000 0.00000 0.00000 2.63798 R45 2.61936 -0.00000 0.00000 0.00000 0.00000 2.61936 R46 2.04628 0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61876 -0.00000 0.00000 -0.00000 -0.00000 2.61876 R48 2.62818 -0.00000 0.00000 0.00000 0.00000 2.62818 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61715 -0.00000 0.00000 -0.00000 -0.00000 2.61715 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56465 0.00000 0.00000 0.00000 0.00000 1.56465 A2 1.85758 -0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.01441 D103 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D104 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D105 -0.01260 -0.00000 0.00000 -0.00000 -0.00000 -0.01260 D106 3.12607 -0.00000 0.00000 -0.00000 -0.00000 3.12606 D107 -3.13848 -0.00000 0.00000 0.00000 0.00000 -3.13848 D108 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D109 3.14106 -0.00000 0.00000 -0.00000 -0.00000 3.14106 D110 -0.00037 -0.00000 0.00000 -0.00000 -0.00000 -0.00037 D111 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D112 -3.14090 0.00000 0.00000 0.00000 0.00000 -3.14090 D113 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14117 D114 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D115 0.00026 -0.00000 0.00000 -0.00000 -0.00000 0.00026 D116 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D117 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D118 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D120 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D121 3.13842 -0.00000 0.00000 -0.00000 -0.00000 3.13842 D122 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D123 -0.00389 0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14058 0.00000 0.00000 0.00000 0.00000 3.14058 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 0.000021 0.000004 NO Predicted change in Energy=-1.084682D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963930 7.975234 6.692537 2 9 0 -2.001262 10.812194 2.800646 3 9 0 2.380793 9.369815 -0.041608 4 8 0 1.081694 8.427954 4.472777 5 7 0 1.113060 11.199951 5.092892 6 7 0 2.115477 10.928000 5.952826 7 7 0 2.702488 12.609295 4.559578 8 7 0 -0.488442 7.381186 6.490047 9 7 0 3.763521 4.213867 11.973991 10 6 0 3.041952 11.797871 5.593176 11 6 0 1.480423 12.199218 4.271087 12 6 0 -0.110829 10.433497 5.113689 13 6 0 -0.055747 9.193709 4.181044 14 6 0 -1.351871 8.340592 4.376921 15 6 0 -1.362349 7.116075 3.454838 16 6 0 -1.474215 7.892838 5.806629 17 6 0 -2.183561 7.277737 8.049043 18 6 0 -0.863941 7.032996 7.768803 19 6 0 2.979740 4.694533 11.262892 20 6 0 0.123597 6.439555 8.679948 21 6 0 -0.114768 6.363662 10.059695 22 6 0 0.815698 5.790174 10.909670 23 6 0 2.015253 5.284745 10.389202 24 6 0 2.268872 5.362423 9.013680 25 6 0 1.328758 5.935253 8.172199 26 6 0 0.065415 9.648017 2.731833 27 6 0 1.181928 9.294130 1.974005 28 6 0 1.294468 9.726224 0.661789 29 6 0 0.328220 10.510803 0.052516 30 6 0 -0.790361 10.871021 0.796339 31 6 0 -0.900856 10.438656 2.107410 32 1 0 3.995476 11.851798 6.101310 33 1 0 0.834184 12.593236 3.499030 34 1 0 0.907116 7.988419 5.327388 35 1 0 -2.211777 8.973381 4.140053 36 1 0 -2.733603 7.070142 8.955698 37 1 0 -1.028468 6.771475 10.479523 38 1 0 0.624289 5.738295 11.976023 39 1 0 3.197548 4.971604 8.611797 40 1 0 1.519897 5.989475 7.106325 41 1 0 1.956954 8.682332 2.418512 42 1 0 0.450738 10.829930 -0.976323 43 1 0 -1.578963 11.482783 0.372262 44 1 0 -0.940223 11.085494 4.834445 45 1 0 -0.254946 10.108838 6.145723 46 1 0 -0.479319 6.499204 3.636940 47 1 0 -2.254899 6.511466 3.634824 48 1 0 -1.362590 7.423913 2.406343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911404 0.000000 3 F 8.709743 5.418604 0.000000 4 O 4.636741 4.240901 4.791078 0.000000 5 N 5.438705 3.886354 5.596394 2.840685 0.000000 6 N 5.921687 5.186250 6.199320 3.083744 1.348438 7 N 7.624457 5.333731 5.636367 4.485323 2.190196 8 N 2.553808 5.260429 7.406056 2.762323 4.370333 9 N 9.343459 12.685460 13.148017 9.012154 10.157747 10 C 7.203595 5.848401 6.171173 4.056384 2.080486 11 C 6.592249 4.025936 5.235983 3.797643 1.344936 12 C 4.083627 3.011198 5.823803 2.419728 1.444225 13 C 4.031105 2.882711 4.878374 1.401878 2.494510 14 C 2.845048 3.002527 5.874987 2.437019 3.842451 15 C 3.712938 3.807554 5.596034 2.954755 5.048654 16 C 1.735187 4.223310 7.158521 2.932265 4.259155 17 C 1.713355 6.330188 9.522014 4.977406 5.915259 18 C 2.540889 6.344952 8.774482 4.073719 5.332217 19 C 8.184030 11.569172 12.247804 7.977886 9.158267 20 C 3.980067 7.628970 9.473483 4.750996 6.042133 21 C 4.696024 8.720211 10.830563 6.075070 7.040340 22 C 6.069949 9.945462 11.627289 6.961482 7.949153 23 C 6.759905 10.211330 11.208176 6.764272 7.990902 24 C 6.292591 9.302464 9.903028 5.605949 7.126375 25 C 4.977760 7.982930 8.964910 4.467697 6.102925 26 C 5.259497 2.373014 3.623582 2.356324 3.013412 27 C 6.418113 3.622230 2.346423 2.646539 3.655728 28 C 7.587480 4.076257 1.342347 4.031676 4.673270 29 C 7.833086 3.615181 2.350270 4.944157 5.147454 30 C 6.919187 2.342432 3.607214 4.794723 4.710793 31 C 5.598939 1.353145 4.065700 3.683530 3.680832 32 H 7.988156 6.923585 6.819302 4.781731 3.122521 33 H 6.778651 3.420469 5.031755 4.284743 2.135278 34 H 4.104730 4.776693 5.736383 0.976743 3.226660 35 H 2.842043 2.284636 6.223756 3.354869 4.113399 36 H 2.448293 7.240438 10.601748 6.041252 6.839109 37 H 4.419990 8.731488 11.360837 6.578579 7.294747 38 H 6.767159 10.808586 12.676620 7.983871 8.800346 39 H 7.118228 9.742155 9.741292 5.792640 7.451181 40 H 4.921297 7.361796 7.953665 3.615767 5.600758 41 H 6.556095 4.511077 2.589298 2.247397 3.768669 42 H 8.866829 4.503122 2.594367 5.988346 6.116449 43 H 7.359818 2.554423 4.507282 5.764140 5.441629 44 H 4.149894 2.310159 6.143988 3.358791 2.072646 45 H 3.491399 3.838473 6.765822 2.722265 2.042161 46 H 4.205785 4.649470 5.472875 2.618294 5.172280 47 H 3.463373 4.388216 6.570840 3.938013 5.954074 48 H 4.608655 3.470421 4.877695 3.354515 5.254031 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432706 6.421983 0.000000 9 N 9.167881 11.250890 7.627892 0.000000 10 C 1.320751 1.357191 5.724960 9.937433 0.000000 11 C 2.201712 1.320922 5.658060 11.327537 2.085035 12 C 2.430045 3.599429 3.369503 10.037835 3.468639 13 C 3.295631 4.406515 2.967146 10.005780 4.286201 14 C 4.604417 5.890078 2.476140 10.045524 5.721691 15 C 5.732886 6.922342 3.169620 10.357283 6.774185 16 C 4.703133 6.422223 1.304069 8.888479 5.974162 17 C 6.016665 8.029654 2.305341 7.756307 7.332727 18 C 5.229316 7.356198 1.377481 6.858899 6.534018 19 C 8.234066 10.375680 6.482780 1.162331 9.088837 20 C 5.617020 7.854541 2.461083 5.390125 6.837873 21 C 6.532499 8.786134 3.730600 4.829832 7.710079 22 C 7.256513 9.507053 4.874954 3.508159 8.325488 23 C 7.178983 9.386471 5.085958 2.591289 8.153331 24 C 6.353582 8.517289 4.248166 3.509500 7.328881 25 C 5.520150 7.712393 2.867504 4.831652 6.629984 26 C 4.026897 4.366232 4.423737 11.341227 4.654990 27 C 4.401370 4.470751 5.181131 11.509709 4.777741 28 C 5.487567 5.048503 6.530433 12.823736 5.627077 29 C 6.179158 5.509485 7.204390 13.913096 6.302364 30 C 5.919164 5.420661 6.684939 13.783883 6.209293 31 C 4.911715 4.869178 5.359638 12.563989 5.435418 32 H 2.099964 2.150013 6.343738 9.637436 1.081812 33 H 3.230455 2.148390 6.153128 12.272726 3.145201 34 H 3.239204 5.016512 1.915226 8.159878 4.374939 35 H 5.082500 6.127469 3.320758 10.942017 6.139298 36 H 6.885774 8.919595 3.349169 7.712393 8.186271 37 H 6.903047 9.112953 4.071768 5.633644 8.106131 38 H 8.089227 10.321493 5.833799 3.489794 9.127120 39 H 6.612084 8.660248 4.888194 3.492683 7.465535 40 H 5.106300 7.190720 2.519937 5.646308 6.192232 41 H 4.190409 4.534427 4.924463 10.702244 4.578460 42 H 7.126996 6.235601 8.277836 14.915007 7.128086 43 H 6.715606 6.093724 7.445779 14.696237 6.979261 44 H 3.257741 3.958139 4.082527 10.968937 4.115929 45 H 2.515381 4.185041 2.759196 9.212353 3.745355 46 H 5.631209 6.950422 2.986334 9.629687 6.655981 47 H 6.631673 7.912925 3.468296 10.537649 7.735493 48 H 6.078907 6.931772 4.176433 11.319067 6.977636 11 12 13 14 15 11 C 0.000000 12 C 2.521871 0.000000 13 C 3.376538 1.552397 0.000000 14 C 4.787701 2.542295 1.564006 0.000000 15 C 5.880983 3.914509 2.559521 1.532902 0.000000 16 C 5.443590 2.965456 2.519294 1.503169 2.479273 17 C 7.205463 4.782399 4.812479 3.912269 4.669822 18 C 6.664826 4.379522 4.265427 3.667799 4.343456 19 C 10.365982 8.961028 8.922405 8.914774 9.256528 20 C 7.379210 5.359546 5.278035 4.930212 5.474257 21 C 8.372953 6.405197 6.524660 6.142687 6.763632 22 C 9.251405 7.484137 7.590644 7.340286 7.878860 23 C 9.248098 7.672086 7.623008 7.538120 7.927633 24 C 8.357967 6.825592 6.590673 6.593846 6.867444 25 C 7.380984 5.626819 5.335138 5.232166 5.557868 26 C 3.298511 2.514215 1.523577 2.534634 2.995326 27 C 3.715538 3.581480 2.532380 3.619859 3.661985 28 C 4.379190 4.721706 3.806811 4.767105 4.655393 29 C 4.687713 5.080769 4.350507 5.121816 5.094899 30 C 4.358261 4.392346 3.848281 4.420287 4.636206 31 C 3.667637 3.108357 2.562043 3.123455 3.614981 32 H 3.129842 4.455190 5.212031 6.625422 7.624774 33 H 1.081178 2.857385 3.579652 4.861534 5.901356 34 H 4.378959 2.657120 1.921961 2.475972 3.068860 35 H 4.904644 2.737497 2.167646 1.093602 2.154212 36 H 8.124717 5.740395 5.871778 4.948579 5.669384 37 H 8.619721 6.560841 6.817934 6.309395 7.041052 38 H 10.091707 8.347272 8.553598 8.271851 8.857517 39 H 8.603992 7.281099 6.931209 7.069757 7.210107 40 H 6.826495 5.136068 4.615954 4.607000 4.786432 41 H 4.003449 3.821817 2.723782 3.860113 3.813779 42 H 5.520010 6.128684 5.434352 6.172797 6.059306 43 H 5.007391 5.073219 4.697539 5.095315 5.349518 44 H 2.723468 1.091316 2.188169 2.813054 4.223482 45 H 3.300827 1.091453 2.176489 2.731044 4.174187 46 H 6.060766 4.218439 2.781334 2.167862 1.092443 47 H 6.834323 4.708121 3.511275 2.170684 1.092973 48 H 5.862041 4.237242 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735481 6.607681 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719645 3.026245 2.501490 3.716134 1.402242 22 C 5.975444 4.403588 3.772379 2.451178 2.423296 23 C 6.322856 5.203691 4.267625 1.428958 2.798838 24 C 5.540657 4.941974 3.762319 2.451604 2.423591 25 C 4.157490 3.762156 2.485095 3.717191 1.401621 26 C 3.860761 6.240900 5.750921 10.286362 6.758526 27 C 4.869057 7.231766 6.548129 10.520068 7.364667 28 C 6.123421 8.524277 7.900750 11.855017 8.744370 29 C 6.573608 8.983663 8.547366 12.904730 9.541986 30 C 5.868580 8.213063 7.959341 12.724441 9.089802 31 C 4.527047 6.851259 6.606910 11.483763 7.761480 32 H 6.758529 7.930712 7.043814 8.882572 7.136749 33 H 5.722539 7.619969 7.213242 11.281421 8.075558 34 H 2.430956 4.179086 3.163856 7.097581 3.775253 35 H 2.118737 4.261010 4.330079 9.797715 5.699552 36 H 3.489918 1.080586 2.214890 6.603707 2.938924 37 H 4.826187 2.738206 2.728271 4.581821 2.162382 38 H 6.863469 5.067059 4.646696 2.673227 3.406842 39 H 6.182875 5.881435 4.632026 2.674418 3.407154 40 H 3.778453 4.032857 2.685236 4.591847 2.151397 41 H 4.886262 7.128788 6.269240 9.755597 6.899045 42 H 7.638088 10.050613 9.624049 13.922547 10.612538 43 H 6.513910 8.773877 8.661448 13.618661 9.866636 44 H 3.379844 5.136005 5.003900 9.876002 6.124080 45 H 2.551912 3.918840 3.530731 8.121779 4.475402 46 H 2.763979 4.793454 4.183917 8.566042 5.079271 47 H 2.689683 4.480803 4.392783 9.428155 5.578144 48 H 3.434282 5.703983 5.399763 10.234442 6.521949 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426822 1.400862 0.000000 25 C 2.414528 2.788912 2.410298 1.385655 0.000000 26 C 8.032248 9.073196 9.026367 7.917268 6.706581 27 C 8.697554 9.605100 9.358693 8.136141 7.051328 28 C 10.080348 10.988211 10.717688 9.473453 8.413020 29 C 10.841524 11.849041 11.704906 10.515437 9.373686 30 C 10.323879 11.431269 11.449933 10.355108 9.124461 31 C 8.970081 10.101225 10.181089 9.138484 7.876134 32 H 7.917232 8.365083 8.089097 7.319498 6.812156 33 H 9.096727 10.059801 10.113528 9.206213 8.149346 34 H 5.106742 6.000210 5.844637 4.726413 3.533585 35 H 6.800753 8.070076 8.397957 7.541052 6.166345 36 H 2.928518 4.248984 5.272021 5.286248 4.290061 37 H 1.085087 2.132821 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158353 3.409018 3.873519 39 H 3.873716 3.409324 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394010 2.142933 1.084233 41 H 8.249602 9.042500 8.664807 7.390218 6.406714 42 H 11.918936 12.915463 12.742525 11.532537 10.412696 43 H 11.054213 12.213811 12.315566 11.266710 10.003447 44 H 7.090862 8.248154 8.557970 7.779321 6.543230 45 H 5.418963 6.518614 6.814161 6.092888 4.902400 46 H 6.434520 7.421078 7.300058 6.144442 4.914851 47 H 6.773550 7.929201 8.084594 7.121580 5.810542 48 H 7.826556 8.928640 8.928152 7.816275 6.534872 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395957 2.380279 2.723385 2.395500 1.384939 32 H 5.626314 5.611806 6.434431 7.199648 7.211718 33 H 3.139094 3.651127 4.059748 4.058446 3.593009 34 H 3.193686 3.609097 4.993778 5.875527 5.632161 35 H 2.761126 4.038796 4.995883 5.052050 4.099010 36 H 7.294960 8.307921 9.595263 10.023949 9.208584 37 H 8.336532 9.142946 10.512586 11.160002 10.517938 38 H 10.052528 10.629925 12.015183 12.846576 12.382708 39 H 8.139599 8.173569 9.456783 10.591367 10.572981 40 H 5.885289 6.113565 7.452930 8.462784 8.305583 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411441 3.870182 3.380227 2.164331 1.084430 44 H 2.738362 3.986807 4.924684 4.980568 4.046573 45 H 3.459716 4.486824 5.711446 6.134234 5.429872 46 H 3.321291 3.651945 4.734079 5.439958 5.222886 47 H 4.004647 4.723697 5.636631 5.958198 5.404404 48 H 2.663039 3.187350 3.924801 4.234174 3.847351 31 32 33 34 35 31 C 0.000000 32 H 6.474742 0.000000 33 H 3.096641 4.161173 0.000000 34 H 4.431781 5.006258 4.955053 0.000000 35 H 2.827929 7.117711 4.774112 3.479570 0.000000 36 H 7.848880 8.734545 8.544525 5.221370 5.204331 37 H 9.140940 8.379644 9.278451 5.636659 6.814506 38 H 11.036712 9.124258 10.903839 7.024771 8.939323 39 H 9.433590 7.367246 9.477086 5.013441 8.079079 40 H 7.116489 6.442467 7.555954 2.745158 5.623865 41 H 3.368759 5.269164 4.209905 3.169421 4.519594 42 H 3.389588 7.981370 4.825460 6.929591 6.059130 43 H 2.135596 8.002034 4.102812 6.553202 4.570974 44 H 2.802975 5.152989 2.684239 3.639716 2.561260 45 H 4.102921 4.594124 3.789911 2.552692 3.023436 46 H 4.246933 7.399133 6.235506 2.645294 3.062039 47 H 4.425974 8.583116 6.822668 3.878725 2.513591 48 H 3.064512 7.871964 5.722035 3.742023 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306237 0.000000 38 H 4.708675 2.457353 0.000000 39 H 6.300848 4.958543 4.304358 0.000000 40 H 4.762382 4.299319 4.957738 2.473261 0.000000 41 H 8.205808 8.805907 10.089072 7.325664 5.423844 42 H 11.086978 12.243182 13.918267 11.567065 9.481683 43 H 9.720081 11.164954 13.133954 11.536917 9.226428 44 H 6.026940 7.105312 9.057725 8.292719 6.097790 45 H 4.824248 5.524322 7.339421 6.662763 4.587153 46 H 5.804908 6.869981 8.446138 6.371979 4.036499 47 H 5.371497 6.958566 8.857942 7.541261 5.154889 48 H 6.700663 8.106389 9.918053 8.081852 5.697032 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953018 2.522813 0.000000 44 H 4.472757 5.980393 4.525142 0.000000 45 H 4.562842 7.193157 6.080593 1.772827 0.000000 46 H 3.490851 6.395497 6.058333 4.762405 4.401567 47 H 4.892011 6.872574 5.984579 4.908075 4.821360 48 H 3.550090 5.131426 4.545188 4.413757 4.734834 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305668 0.0724292 0.0656209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9870683015 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1643. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 3614 3367. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 737. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2790 367. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 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 -0.000000023 0.000000082 -0.000000211 2 9 0.000000232 0.000000693 0.000000425 3 9 0.000000117 0.000000840 0.000000177 4 8 -0.000000012 0.000000121 0.000000085 5 7 0.000000382 -0.000000008 0.000000451 6 7 0.000000155 -0.000000225 0.000000493 7 7 0.000000358 -0.000000081 0.000000777 8 7 -0.000000082 -0.000000107 -0.000000202 9 7 -0.000000380 -0.000001535 -0.000000734 10 6 0.000000283 -0.000000231 0.000000652 11 6 0.000000313 0.000000196 0.000000653 12 6 0.000000021 0.000000125 0.000000398 13 6 0.000000014 0.000000153 0.000000097 14 6 -0.000000016 0.000000425 -0.000000043 15 6 -0.000000086 0.000000508 -0.000000304 16 6 -0.000000059 0.000000096 -0.000000083 17 6 -0.000000169 -0.000000309 -0.000000169 18 6 -0.000000121 -0.000000262 -0.000000482 19 6 -0.000000658 -0.000001129 -0.000000942 20 6 -0.000000178 -0.000000602 -0.000000400 21 6 -0.000000188 -0.000000866 -0.000000228 22 6 -0.000000146 -0.000001135 -0.000000548 23 6 -0.000000202 -0.000001118 -0.000000585 24 6 -0.000000271 -0.000000855 -0.000000312 25 6 -0.000000160 -0.000000618 -0.000000482 26 6 0.000000074 0.000000555 0.000000229 27 6 0.000000077 0.000000595 0.000000155 28 6 0.000000188 0.000000793 0.000000236 29 6 0.000000177 0.000001014 0.000000372 30 6 0.000000234 0.000000977 0.000000408 31 6 0.000000234 0.000000695 0.000000398 32 1 0.000000280 -0.000000437 0.000000654 33 1 0.000000369 0.000000292 0.000000754 34 1 -0.000000029 0.000000012 -0.000000185 35 1 0.000000041 0.000000442 0.000000068 36 1 -0.000000191 -0.000000380 -0.000000279 37 1 -0.000000229 -0.000000832 -0.000000342 38 1 -0.000000319 -0.000001244 -0.000000562 39 1 -0.000000369 -0.000000787 -0.000000660 40 1 -0.000000227 -0.000000382 -0.000000472 41 1 0.000000047 0.000000419 0.000000028 42 1 0.000000242 0.000001191 0.000000422 43 1 0.000000300 0.000001109 0.000000535 44 1 0.000000222 0.000000234 0.000000480 45 1 0.000000163 -0.000000105 0.000000257 46 1 -0.000000173 0.000000398 -0.000000383 47 1 -0.000000157 0.000000570 -0.000000388 48 1 -0.000000075 0.000000712 -0.000000210 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001535 RMS 0.000000482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000354 RMS 0.000000047 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= -6.82D-12 DEPred=-1.08D-11 R= 6.29D-01 Trust test= 6.29D-01 RLast= 7.09D-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= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 -1 0 0 -1 -1 ITU= -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00208 0.00314 0.00342 0.00420 0.00693 Eigenvalues --- 0.00849 0.00956 0.01331 0.01483 0.01655 Eigenvalues --- 0.01805 0.01915 0.02037 0.02072 0.02078 Eigenvalues --- 0.02139 0.02150 0.02169 0.02184 0.02194 Eigenvalues --- 0.02203 0.02211 0.02219 0.02236 0.02242 Eigenvalues --- 0.02261 0.02269 0.02286 0.02295 0.02405 Eigenvalues --- 0.02449 0.02500 0.03199 0.04546 0.04780 Eigenvalues --- 0.04888 0.05064 0.05448 0.05546 0.05598 Eigenvalues --- 0.05845 0.05929 0.06537 0.06701 0.07449 Eigenvalues --- 0.07472 0.08510 0.08659 0.09840 0.12720 Eigenvalues --- 0.14921 0.15364 0.15819 0.15903 0.15961 Eigenvalues --- 0.15993 0.16001 0.16002 0.16010 0.16019 Eigenvalues --- 0.16028 0.16098 0.16137 0.16943 0.18126 Eigenvalues --- 0.19091 0.19489 0.20764 0.21668 0.22109 Eigenvalues --- 0.22191 0.22859 0.23070 0.23505 0.23795 Eigenvalues --- 0.24234 0.24562 0.24804 0.24900 0.25010 Eigenvalues --- 0.25114 0.25378 0.25755 0.26233 0.26706 Eigenvalues --- 0.27493 0.28591 0.29548 0.29970 0.30756 Eigenvalues --- 0.32719 0.33564 0.34462 0.34500 0.34552 Eigenvalues --- 0.34685 0.34731 0.34786 0.35066 0.35349 Eigenvalues --- 0.35419 0.35446 0.35482 0.35496 0.35556 Eigenvalues --- 0.35679 0.35915 0.35996 0.36440 0.37006 Eigenvalues --- 0.39749 0.40964 0.41539 0.42242 0.42531 Eigenvalues --- 0.42975 0.44035 0.45490 0.45689 0.46795 Eigenvalues --- 0.46915 0.46964 0.47452 0.47718 0.47839 Eigenvalues --- 0.48076 0.48761 0.49269 0.51544 0.51823 Eigenvalues --- 0.52971 0.54203 0.54352 0.56791 0.59576 Eigenvalues --- 0.62415 0.68012 1.26607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-3.94979983D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08477192D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002413 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 -0.00000 0.00000 -0.00000 -0.00000 3.27903 R2 3.23777 0.00000 0.00000 0.00000 0.00000 3.23777 R3 2.55707 -0.00000 0.00000 -0.00000 -0.00000 2.55707 R4 2.53667 0.00000 0.00000 -0.00000 -0.00000 2.53667 R5 2.64916 -0.00000 0.00000 0.00000 0.00000 2.64916 R6 1.84578 -0.00000 0.00000 -0.00000 -0.00000 1.84578 R7 2.54818 -0.00000 0.00000 -0.00000 -0.00000 2.54818 R8 2.54156 0.00000 0.00000 -0.00000 -0.00000 2.54156 R9 2.72919 0.00000 0.00000 0.00000 0.00000 2.72919 R10 2.49586 -0.00000 0.00000 0.00000 0.00000 2.49586 R11 2.56472 0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49618 0.00000 0.00000 0.00000 0.00000 2.49618 R13 2.46433 0.00000 0.00000 0.00000 0.00000 2.46433 R14 2.60306 -0.00000 0.00000 -0.00000 -0.00000 2.60306 R15 2.19649 0.00000 0.00000 0.00000 0.00000 2.19649 R16 2.04433 0.00000 0.00000 0.00000 0.00000 2.04433 R17 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R18 2.93360 0.00000 0.00000 0.00000 0.00000 2.93361 R19 2.06229 0.00000 0.00000 -0.00000 -0.00000 2.06229 R20 2.06255 -0.00000 0.00000 -0.00000 -0.00000 2.06255 R21 2.95554 -0.00000 0.00000 -0.00000 -0.00000 2.95554 R22 2.87914 -0.00000 0.00000 -0.00000 -0.00000 2.87914 R23 2.89676 0.00000 0.00000 0.00000 0.00000 2.89676 R24 2.84058 -0.00000 0.00000 0.00000 0.00000 2.84058 R25 2.06661 -0.00000 0.00000 0.00000 0.00000 2.06661 R26 2.06442 -0.00000 0.00000 0.00000 0.00000 2.06442 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06500 -0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59094 0.00000 0.00000 0.00000 0.00000 2.59095 R30 2.04201 0.00000 0.00000 -0.00000 -0.00000 2.04201 R31 2.77577 0.00000 0.00000 0.00000 0.00000 2.77577 R32 2.70034 -0.00000 0.00000 -0.00000 -0.00000 2.70034 R33 2.64985 0.00000 0.00000 0.00000 0.00000 2.64985 R34 2.64868 0.00000 0.00000 0.00000 0.00000 2.64868 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05052 0.00000 0.00000 -0.00000 -0.00000 2.05052 R37 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64725 -0.00000 0.00000 -0.00000 -0.00000 2.64725 R40 2.61851 -0.00000 0.00000 0.00000 0.00000 2.61851 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 2.63625 0.00000 0.00000 0.00000 0.00000 2.63625 R44 2.63798 -0.00000 0.00000 -0.00000 -0.00000 2.63798 R45 2.61936 -0.00000 0.00000 -0.00000 -0.00000 2.61936 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61876 0.00000 0.00000 0.00000 0.00000 2.61876 R48 2.62818 -0.00000 0.00000 -0.00000 -0.00000 2.62818 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61715 0.00000 0.00000 0.00000 0.00000 2.61715 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56465 0.00000 0.00000 0.00000 0.00000 1.56465 A2 1.85758 0.00000 0.00000 -0.00000 -0.00000 1.85758 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.11036 -0.00000 0.00000 -0.00000 -0.00000 2.11036 A5 2.25826 0.00000 0.00000 0.00000 0.00000 2.25826 A6 1.78747 0.00000 0.00000 0.00000 0.00000 1.78747 A7 1.78454 0.00000 0.00000 0.00000 0.00000 1.78454 A8 1.96018 -0.00000 0.00000 0.00000 0.00000 1.96018 A9 2.01053 -0.00000 0.00000 -0.00000 -0.00000 2.01053 A10 2.12142 -0.00000 0.00000 0.00000 0.00000 2.12142 A11 2.15121 0.00000 0.00000 0.00000 0.00000 2.15121 A12 1.92827 -0.00000 0.00000 -0.00000 -0.00000 1.92827 A13 2.14580 0.00000 0.00000 -0.00000 -0.00000 2.14580 A14 2.20906 0.00000 0.00000 0.00000 0.00000 2.20906 A15 1.96613 -0.00000 0.00000 -0.00000 -0.00000 1.96613 A16 1.90001 0.00000 0.00000 0.00000 0.00000 1.90001 A17 1.85811 0.00000 0.00000 -0.00000 -0.00000 1.85811 A18 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A19 1.91261 0.00000 0.00000 -0.00000 -0.00000 1.91261 A20 1.89580 -0.00000 0.00000 0.00000 0.00000 1.89580 A21 1.91772 -0.00000 0.00000 -0.00000 -0.00000 1.91772 A22 1.92664 -0.00000 0.00000 0.00000 0.00000 1.92664 A23 1.87161 0.00000 0.00000 0.00000 0.00000 1.87161 A24 1.90814 0.00000 0.00000 0.00000 0.00000 1.90814 A25 1.91361 -0.00000 0.00000 0.00000 0.00000 1.91361 A26 1.92589 -0.00000 0.00000 -0.00000 -0.00000 1.92589 A27 1.94557 -0.00000 0.00000 0.00000 0.00000 1.94557 A28 1.92735 0.00000 0.00000 0.00000 0.00000 1.92735 A29 1.88481 0.00000 0.00000 0.00000 0.00000 1.88481 A30 1.91094 -0.00000 0.00000 -0.00000 -0.00000 1.91094 A31 1.90346 0.00000 0.00000 -0.00000 -0.00000 1.90346 A32 1.89059 0.00000 0.00000 -0.00000 -0.00000 1.89059 A33 1.92333 0.00000 0.00000 0.00000 0.00000 1.92333 A34 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A35 1.93064 0.00000 0.00000 0.00000 0.00000 1.93064 A36 1.89681 -0.00000 0.00000 -0.00000 -0.00000 1.89681 A37 1.89567 -0.00000 0.00000 0.00000 0.00000 1.89567 A38 1.88984 0.00000 0.00000 -0.00000 -0.00000 1.88984 A39 1.98237 0.00000 0.00000 0.00000 0.00000 1.98237 A40 2.14282 -0.00000 0.00000 -0.00000 -0.00000 2.14282 A41 2.15772 0.00000 0.00000 0.00000 0.00000 2.15772 A42 1.92753 -0.00000 0.00000 -0.00000 -0.00000 1.92753 A43 2.10674 -0.00000 0.00000 -0.00000 -0.00000 2.10674 A44 2.24865 0.00000 0.00000 0.00000 0.00000 2.24865 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08828 0.00000 0.00000 0.00000 0.00000 2.08828 A47 2.20485 -0.00000 0.00000 -0.00000 -0.00000 2.20485 A48 2.11523 0.00000 0.00000 0.00000 0.00000 2.11523 A49 2.09293 0.00000 0.00000 0.00000 0.00000 2.09293 A50 2.07503 -0.00000 0.00000 -0.00000 -0.00000 2.07503 A51 2.10856 -0.00000 0.00000 0.00000 0.00000 2.10856 A52 2.09844 0.00000 0.00000 0.00000 0.00000 2.09844 A53 2.07604 0.00000 0.00000 -0.00000 -0.00000 2.07604 A54 2.09029 0.00000 0.00000 0.00000 0.00000 2.09029 A55 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A56 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A57 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09377 A58 2.09562 -0.00000 0.00000 0.00000 0.00000 2.09562 A59 2.09378 0.00000 0.00000 -0.00000 -0.00000 2.09378 A60 2.09023 0.00000 0.00000 0.00000 0.00000 2.09023 A61 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A62 2.09994 -0.00000 0.00000 -0.00000 -0.00000 2.09994 A63 2.10844 -0.00000 0.00000 0.00000 0.00000 2.10844 A64 2.08255 -0.00000 0.00000 0.00000 0.00000 2.08255 A65 2.09216 0.00000 0.00000 -0.00000 -0.00000 2.09216 A66 2.09985 0.00000 0.00000 0.00000 0.00000 2.09985 A67 2.14042 -0.00000 0.00000 -0.00000 -0.00000 2.14042 A68 2.04281 0.00000 0.00000 0.00000 0.00000 2.04281 A69 2.09460 0.00000 0.00000 0.00000 0.00000 2.09460 A70 2.08652 0.00000 0.00000 0.00000 0.00000 2.08652 A71 2.10207 -0.00000 0.00000 -0.00000 -0.00000 2.10207 A72 2.07032 0.00000 0.00000 -0.00000 -0.00000 2.07032 A73 2.07625 0.00000 0.00000 0.00000 0.00000 2.07626 A74 2.13661 -0.00000 0.00000 -0.00000 -0.00000 2.13661 A75 2.06268 -0.00000 0.00000 0.00000 0.00000 2.06268 A76 2.10028 0.00000 0.00000 0.00000 0.00000 2.10028 A77 2.12022 -0.00000 0.00000 -0.00000 -0.00000 2.12022 A78 2.08244 -0.00000 0.00000 -0.00000 -0.00000 2.08244 A79 2.11981 -0.00000 0.00000 -0.00000 -0.00000 2.11981 A80 2.08094 0.00000 0.00000 0.00000 0.00000 2.08094 A81 2.08299 -0.00000 0.00000 -0.00000 -0.00000 2.08299 A82 2.05295 0.00000 0.00000 0.00000 0.00000 2.05295 A83 2.14724 0.00000 0.00000 0.00000 0.00000 2.14724 A84 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 A85 3.14243 0.00000 0.00000 0.00000 0.00000 3.14243 D1 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D2 3.11764 -0.00000 0.00000 -0.00001 -0.00001 3.11763 D3 0.00680 0.00000 0.00000 0.00000 0.00000 0.00680 D4 -3.11241 0.00000 0.00000 -0.00000 -0.00000 -3.11241 D5 1.26821 0.00000 0.00000 0.00000 0.00000 1.26821 D6 -0.83759 -0.00000 0.00000 0.00000 0.00000 -0.83759 D7 -2.93622 0.00000 0.00000 0.00000 0.00000 -2.93621 D8 0.00279 -0.00000 0.00000 -0.00000 -0.00000 0.00279 D9 3.11013 0.00000 0.00000 0.00000 0.00000 3.11014 D10 -0.00386 0.00000 0.00000 0.00000 0.00000 -0.00386 D11 -3.13549 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D103 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D104 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D105 -0.01260 0.00000 0.00000 0.00000 0.00000 -0.01260 D106 3.12606 0.00000 0.00000 0.00000 0.00000 3.12607 D107 -3.13848 0.00000 0.00000 -0.00000 -0.00000 -3.13848 D108 0.00019 0.00000 0.00000 -0.00000 -0.00000 0.00019 D109 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D110 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D111 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D112 -3.14090 -0.00000 0.00000 -0.00000 -0.00000 -3.14090 D113 -3.14117 -0.00000 0.00000 -0.00000 -0.00000 -3.14117 D114 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D115 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D116 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D117 0.00007 -0.00000 0.00000 -0.00000 -0.00000 0.00007 D118 -3.14079 -0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D120 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D121 3.13842 0.00000 0.00000 0.00000 0.00000 3.13842 D122 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D123 -0.00389 -0.00000 0.00000 0.00000 0.00000 -0.00389 D124 3.14058 -0.00000 0.00000 -0.00000 -0.00000 3.14058 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 0.000024 0.000004 NO Predicted change in Energy=-1.383102D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963930 7.975236 6.692540 2 9 0 -2.001260 10.812200 2.800647 3 9 0 2.380781 9.369798 -0.041615 4 8 0 1.081694 8.427958 4.472778 5 7 0 1.113068 11.199952 5.092886 6 7 0 2.115475 10.928009 5.952835 7 7 0 2.702508 12.609281 4.559568 8 7 0 -0.488441 7.381195 6.490052 9 7 0 3.763521 4.213865 11.973991 10 6 0 3.041958 11.797871 5.593181 11 6 0 1.480444 12.199205 4.271071 12 6 0 -0.110825 10.433505 5.113686 13 6 0 -0.055747 9.193713 4.181044 14 6 0 -1.351872 8.340600 4.376925 15 6 0 -1.362357 7.116081 3.454844 16 6 0 -1.474214 7.892847 5.806634 17 6 0 -2.183562 7.277737 8.049045 18 6 0 -0.863940 7.033000 7.768806 19 6 0 2.979740 4.694532 11.262892 20 6 0 0.123597 6.439556 8.679950 21 6 0 -0.114787 6.363621 10.059692 22 6 0 0.815679 5.790132 10.909666 23 6 0 2.015253 5.284744 10.389203 24 6 0 2.268891 5.362464 9.013688 25 6 0 1.328777 5.935294 8.172207 26 6 0 0.065412 9.648016 2.731832 27 6 0 1.181922 9.294123 1.974001 28 6 0 1.294460 9.726214 0.661783 29 6 0 0.328212 10.510794 0.052512 30 6 0 -0.790365 10.871018 0.796336 31 6 0 -0.900858 10.438657 2.107409 32 1 0 3.995478 11.851800 6.101324 33 1 0 0.834215 12.593215 3.499001 34 1 0 0.907116 7.988425 5.327389 35 1 0 -2.211778 8.973390 4.140059 36 1 0 -2.733606 7.070140 8.955699 37 1 0 -1.028503 6.771401 10.479517 38 1 0 0.624255 5.738220 11.976015 39 1 0 3.197582 4.971676 8.611807 40 1 0 1.519931 5.989548 7.106338 41 1 0 1.956947 8.682324 2.418508 42 1 0 0.450728 10.829917 -0.976329 43 1 0 -1.578967 11.482781 0.372259 44 1 0 -0.940216 11.085505 4.834441 45 1 0 -0.254942 10.108847 6.145721 46 1 0 -0.479328 6.499208 3.636945 47 1 0 -2.254908 6.511476 3.634833 48 1 0 -1.362599 7.423918 2.406349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911408 0.000000 3 F 8.709741 5.418604 0.000000 4 O 4.636742 4.240900 4.791079 0.000000 5 N 5.438713 3.886355 5.596398 2.840681 0.000000 6 N 5.921688 5.186252 6.199342 3.083752 1.348438 7 N 7.624465 5.333736 5.636369 4.485313 2.190196 8 N 2.553808 5.260430 7.406055 2.762323 4.370332 9 N 9.343459 12.685463 13.148019 9.012157 10.157751 10 C 7.203598 5.848406 6.171193 4.056384 2.080486 11 C 6.592260 4.025940 5.235973 3.797630 1.344936 12 C 4.083635 3.011196 5.823805 2.419727 1.444226 13 C 4.031107 2.882710 4.878374 1.401878 2.494509 14 C 2.845047 3.002527 5.874985 2.437019 3.842450 15 C 3.712932 3.807554 5.596030 2.954757 5.048654 16 C 1.735187 4.223311 7.158519 2.932265 4.259155 17 C 1.713355 6.330193 9.522013 4.977407 5.915269 18 C 2.540889 6.344955 8.774482 4.073721 5.332223 19 C 8.184031 11.569175 12.247806 7.977888 9.158271 20 C 3.980068 7.628973 9.473484 4.750999 6.042139 21 C 4.696023 8.720228 10.830576 6.075086 7.040375 22 C 6.069949 9.945477 11.627301 6.961496 7.949184 23 C 6.759906 10.211333 11.208178 6.764275 7.990907 24 C 6.292593 9.302456 9.903018 5.605939 7.126351 25 C 4.977762 7.982920 8.964899 4.467684 6.102898 26 C 5.259498 2.373014 3.623582 2.356324 3.013414 27 C 6.418112 3.622230 2.346423 2.646540 3.655731 28 C 7.587479 4.076257 1.342347 4.031676 4.673273 29 C 7.833086 3.615181 2.350270 4.944158 5.147457 30 C 6.919188 2.342432 3.607214 4.794723 4.710796 31 C 5.598941 1.353145 4.065700 3.683530 3.680834 32 H 7.988156 6.923590 6.819332 4.781735 3.122521 33 H 6.778667 3.420473 5.031724 4.284723 2.135277 34 H 4.104730 4.776692 5.736383 0.976743 3.226657 35 H 2.842042 2.284637 6.223756 3.354870 4.113399 36 H 2.448292 7.240442 10.601747 6.041255 6.839120 37 H 4.419988 8.731516 11.360859 6.578604 7.294805 38 H 6.767158 10.808607 12.676639 7.983891 8.800393 39 H 7.118230 9.742139 9.741271 5.792619 7.451136 40 H 4.921301 7.361775 7.953640 3.615734 5.600700 41 H 6.556094 4.511077 2.589297 2.247398 3.768671 42 H 8.866829 4.503122 2.594368 5.988346 6.116453 43 H 7.359820 2.554423 4.507282 5.764140 5.441632 44 H 4.149906 2.310157 6.143989 3.358791 2.072648 45 H 3.491407 3.838470 6.765823 2.722264 2.042161 46 H 4.205778 4.649470 5.472871 2.618298 5.172280 47 H 3.463363 4.388215 6.570836 3.938015 5.954073 48 H 4.608649 3.470420 4.877691 3.354518 5.254031 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432704 6.421978 0.000000 9 N 9.167884 11.250885 7.627893 0.000000 10 C 1.320751 1.357191 5.724956 9.937431 0.000000 11 C 2.201712 1.320922 5.658057 11.327536 2.085035 12 C 2.430045 3.599430 3.369506 10.037842 3.468639 13 C 3.295637 4.406513 2.967147 10.005784 4.286204 14 C 4.604419 5.890077 2.476141 10.045526 5.721691 15 C 5.732892 6.922340 3.169621 10.357284 6.774188 16 C 4.703131 6.422221 1.304069 8.888479 5.974160 17 C 6.016668 8.029663 2.305341 7.756307 7.332730 18 C 5.229317 7.356200 1.377481 6.858899 6.534017 19 C 8.234069 10.375676 6.482781 1.162331 9.088835 20 C 5.617022 7.854542 2.461083 5.390125 6.837873 21 C 6.532532 8.786170 3.730604 4.829831 7.710112 22 C 7.256544 9.507085 4.874957 3.508158 8.325519 23 C 7.178986 9.386469 5.085958 2.591288 8.153329 24 C 6.353554 8.517251 4.248164 3.509500 7.328844 25 C 5.520118 7.712353 2.867500 4.831651 6.629945 26 C 4.026909 4.366232 4.423737 11.341231 4.654999 27 C 4.401388 4.470751 5.181131 11.509712 4.777756 28 C 5.487586 5.048505 6.530433 12.823739 5.627095 29 C 6.179174 5.509491 7.204390 13.913099 6.302381 30 C 5.919175 5.420668 6.684940 13.783887 6.209306 31 C 4.911723 4.869183 5.359638 12.563993 5.435427 32 H 2.099964 2.150013 6.343732 9.637431 1.081812 33 H 3.230455 2.148390 6.153125 12.272725 3.145201 34 H 3.239208 5.016502 1.915226 8.159882 4.374937 35 H 5.082500 6.127471 3.320759 10.942018 6.139299 36 H 6.885777 8.919606 3.349169 7.712396 8.186275 37 H 6.903104 9.113017 4.071775 5.633642 8.106191 38 H 8.089273 10.321545 5.833803 3.489792 9.127170 39 H 6.612033 8.660182 4.888189 3.492684 7.465471 40 H 5.106235 7.190646 2.519930 5.646308 6.192159 41 H 4.190429 4.534423 4.924462 10.702247 4.578475 42 H 7.127013 6.235609 8.277836 14.915010 7.128105 43 H 6.715616 6.093733 7.445780 14.696241 6.979273 44 H 3.257738 3.958142 4.082531 10.968945 4.115929 45 H 2.515374 4.185040 2.759197 9.212361 3.745351 46 H 5.631219 6.950418 2.986336 9.629688 6.655986 47 H 6.631676 7.912922 3.468298 10.537649 7.735495 48 H 6.078915 6.931770 4.176434 11.319069 6.977642 11 12 13 14 15 11 C 0.000000 12 C 2.521872 0.000000 13 C 3.376532 1.552397 0.000000 14 C 4.787699 2.542295 1.564005 0.000000 15 C 5.880977 3.914509 2.559521 1.532902 0.000000 16 C 5.443591 2.965459 2.519294 1.503169 2.479273 17 C 7.205475 4.782409 4.812482 3.912268 4.669817 18 C 6.664831 4.379530 4.265430 3.667799 4.343454 19 C 10.365982 8.961035 8.922409 8.914775 9.256528 20 C 7.379214 5.359554 5.278039 4.930213 5.474256 21 C 8.372989 6.405228 6.524677 6.142692 6.763627 22 C 9.251437 7.484164 7.590659 7.340291 7.878855 23 C 9.248099 7.672094 7.623012 7.538121 7.927634 24 C 8.357936 6.825579 6.590664 6.593845 6.867450 25 C 7.380952 5.626802 5.335127 5.232164 5.557875 26 C 3.298505 2.514215 1.523577 2.534634 2.995324 27 C 3.715528 3.581481 2.532380 3.619857 3.661983 28 C 4.379182 4.721707 3.806811 4.767104 4.655389 29 C 4.687709 5.080769 4.350507 5.121814 5.094896 30 C 4.358261 4.392345 3.848281 4.420286 4.636204 31 C 3.667637 3.108356 2.562043 3.123454 3.614979 32 H 3.129842 4.455190 5.212036 6.625423 7.624780 33 H 1.081178 2.857386 3.579641 4.861529 5.901345 34 H 4.378948 2.657120 1.921960 2.475972 3.068862 35 H 4.904646 2.737496 2.167646 1.093602 2.154212 36 H 8.124732 5.740406 5.871781 4.948578 5.669377 37 H 8.619785 6.560891 6.817963 6.309404 7.041044 38 H 10.091757 8.347311 8.553619 8.271857 8.857510 39 H 8.603937 7.281070 6.931191 7.069753 7.210117 40 H 6.826430 5.136028 4.615927 4.606994 4.786446 41 H 4.003436 3.821819 2.723783 3.860112 3.813776 42 H 5.520007 6.128684 5.434352 6.172795 6.059303 43 H 5.007393 5.073218 4.697539 5.095314 5.349515 44 H 2.723474 1.091316 2.188170 2.813056 4.223483 45 H 3.300829 1.091452 2.176489 2.731042 4.174186 46 H 6.060758 4.218441 2.781335 2.167862 1.092443 47 H 6.834319 4.708121 3.511275 2.170683 1.092973 48 H 5.862034 4.237242 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735482 6.607681 5.696573 0.000000 20 C 3.594579 2.534477 1.468873 4.227795 0.000000 21 C 4.719648 3.026242 2.501491 3.716134 1.402242 22 C 5.975446 4.403586 3.772379 2.451177 2.423296 23 C 6.322857 5.203692 4.267626 1.428957 2.798839 24 C 5.540656 4.941978 3.762320 2.451603 2.423591 25 C 4.157488 3.762160 2.485095 3.717190 1.401621 26 C 3.860761 6.240902 5.750923 10.286365 6.758529 27 C 4.869056 7.231767 6.548129 10.520071 7.364669 28 C 6.123420 8.524277 7.900751 11.855020 8.744371 29 C 6.573607 8.983663 8.547367 12.904733 9.541988 30 C 5.868580 8.213066 7.959343 12.724444 9.089805 31 C 4.527047 6.851262 6.606912 11.483766 7.761483 32 H 6.758526 7.930712 7.043811 8.882567 7.136746 33 H 5.722540 7.619985 7.213249 11.281421 8.075563 34 H 2.430955 4.179088 3.163857 7.097584 3.775256 35 H 2.118737 4.261010 4.330079 9.797716 5.699552 36 H 3.489917 1.080586 2.214891 6.603709 2.938925 37 H 4.826193 2.738199 2.728272 4.581820 2.162382 38 H 6.863472 5.067055 4.646696 2.673226 3.406842 39 H 6.182873 5.881439 4.632027 2.674419 3.407154 40 H 3.778450 4.032863 2.685237 4.591846 2.151398 41 H 4.886260 7.128789 6.269240 9.755600 6.899046 42 H 7.638087 10.050614 9.624049 13.922550 10.612540 43 H 6.513910 8.773880 8.661450 13.618664 9.866639 44 H 3.379849 5.136018 5.003910 9.876010 6.124090 45 H 2.551913 3.918852 3.530740 8.121787 4.475411 46 H 2.763979 4.793448 4.183914 8.566042 5.079270 47 H 2.689682 4.480794 4.392780 9.428155 5.578142 48 H 3.434282 5.703978 5.399762 10.234443 6.521949 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426821 1.400862 0.000000 25 C 2.414527 2.788911 2.410298 1.385655 0.000000 26 C 8.032264 9.073211 9.026370 7.917259 6.706570 27 C 8.697569 9.605113 9.358696 8.136131 7.051316 28 C 10.080362 10.988224 10.717690 9.473444 8.413008 29 C 10.841539 11.849054 11.704909 10.515428 9.373675 30 C 10.323895 11.431283 11.449936 10.355100 9.124451 31 C 8.970097 10.101239 10.181092 9.138476 7.876124 32 H 7.917264 8.365112 8.089093 7.319457 6.812113 33 H 9.096763 10.059833 10.113529 9.206184 8.149316 34 H 5.106757 6.000223 5.844640 4.726405 3.533572 35 H 6.800759 8.070081 8.397958 7.541050 6.166342 36 H 2.928512 4.248980 5.272024 5.286255 4.290069 37 H 1.085087 2.132820 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158353 3.409018 3.873518 39 H 3.873716 3.409324 2.157556 1.084754 2.148078 40 H 3.396254 3.873119 3.394009 2.142933 1.084233 41 H 8.249616 9.042513 8.664810 7.390208 6.406702 42 H 11.918950 12.915476 12.742527 11.532528 10.412686 43 H 11.054229 12.213825 12.315569 11.266702 10.003438 44 H 7.090894 8.248182 8.557979 7.779311 6.543217 45 H 5.418998 6.518643 6.814169 6.092875 4.902383 46 H 6.434513 7.421072 7.300058 6.144450 4.914860 47 H 6.773536 7.929189 8.084594 7.121591 5.810555 48 H 7.826553 8.928637 8.928153 7.816280 6.534878 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395956 2.380279 2.723385 2.395500 1.384939 32 H 5.626327 5.611827 6.434455 7.199671 7.211735 33 H 3.139076 3.651100 4.059720 4.058424 3.592996 34 H 3.193685 3.609097 4.993778 5.875526 5.632160 35 H 2.761126 4.038796 4.995883 5.052050 4.099011 36 H 7.294962 8.307922 9.595263 10.023950 9.208586 37 H 8.336558 9.142971 10.512610 11.160026 10.517964 38 H 10.052549 10.629945 12.015203 12.846596 12.382729 39 H 8.139580 8.173549 9.456764 10.591348 10.572963 40 H 5.885263 6.113538 7.452905 8.462761 8.305561 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411440 3.870182 3.380227 2.164331 1.084429 44 H 2.738362 3.986807 4.924685 4.980567 4.046572 45 H 3.459715 4.486825 5.711447 6.134234 5.429871 46 H 3.321290 3.651943 4.734076 5.439955 5.222885 47 H 4.004645 4.723694 5.636627 5.958194 5.404401 48 H 2.663037 3.187347 3.924797 4.234170 3.847348 31 32 33 34 35 31 C 0.000000 32 H 6.474753 0.000000 33 H 3.096631 4.161173 0.000000 34 H 4.431781 5.006259 4.955039 0.000000 35 H 2.827930 7.117712 4.774113 3.479569 0.000000 36 H 7.848882 8.734546 8.544545 5.221372 5.204330 37 H 9.140967 8.379703 9.278515 5.636683 6.814516 38 H 11.036733 9.124308 10.903889 7.024789 8.939329 39 H 9.433573 7.367175 9.477032 5.013423 8.079073 40 H 7.116466 6.442390 7.555892 2.745125 5.623857 41 H 3.368759 5.269186 4.209877 3.169422 4.519594 42 H 3.389588 7.981395 4.825440 6.929591 6.059130 43 H 2.135596 8.002049 4.102807 6.553201 4.570975 44 H 2.802974 5.152987 2.684249 3.639717 2.561262 45 H 4.102919 4.594118 3.789917 2.552692 3.023433 46 H 4.246932 7.399141 6.235491 2.645297 3.062039 47 H 4.425972 8.583120 6.822659 3.878726 2.513590 48 H 3.064510 7.871973 5.722020 3.742024 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306219 0.000000 38 H 4.708668 2.457351 0.000000 39 H 6.300857 4.958543 4.304358 0.000000 40 H 4.762393 4.299320 4.957737 2.473260 0.000000 41 H 8.205808 8.805931 10.089091 7.325643 5.423816 42 H 11.086978 12.243206 13.918287 11.567046 9.481660 43 H 9.720084 11.164980 13.133976 11.536900 9.226407 44 H 6.026954 7.105363 9.057765 8.292694 6.097755 45 H 4.824261 5.524377 7.339462 6.662735 4.587111 46 H 5.804901 6.869970 8.446129 6.371992 4.036518 47 H 5.371487 6.958544 8.857924 7.541280 5.154916 48 H 6.700657 8.106383 9.918048 8.081860 5.697042 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953017 2.522812 0.000000 44 H 4.472759 5.980393 4.525140 0.000000 45 H 4.562844 7.193157 6.080591 1.772827 0.000000 46 H 3.490849 6.395494 6.058331 4.762408 4.401568 47 H 4.892009 6.872569 5.984577 4.908076 4.821359 48 H 3.550088 5.131422 4.545185 4.413757 4.734833 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305668 0.0724291 0.0656208 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9868761025 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= -0.000029 -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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1517. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2269 259. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1517. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 1101 308. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 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 -0.000000073 -0.000000002 -0.000000004 2 9 0.000000192 0.000000701 0.000000388 3 9 0.000000111 0.000000861 0.000000174 4 8 0.000000017 0.000000108 -0.000000132 5 7 -0.000000014 0.000000016 0.000000530 6 7 0.000000314 -0.000000289 0.000000486 7 7 0.000000320 -0.000000039 0.000000812 8 7 -0.000000060 -0.000000139 -0.000000268 9 7 -0.000000437 -0.000001491 -0.000000797 10 6 0.000000280 -0.000000238 0.000000557 11 6 0.000000401 0.000000091 0.000000731 12 6 0.000000332 0.000000057 0.000000296 13 6 0.000000125 0.000000410 0.000000170 14 6 0.000000018 0.000000265 -0.000000059 15 6 -0.000000136 0.000000525 -0.000000244 16 6 -0.000000111 0.000000095 -0.000000207 17 6 -0.000000090 -0.000000199 -0.000000397 18 6 -0.000000254 -0.000000416 0.000000015 19 6 -0.000000179 -0.000001432 -0.000000530 20 6 -0.000000228 -0.000000550 -0.000000382 21 6 -0.000000262 -0.000000772 -0.000000570 22 6 -0.000000357 -0.000000996 -0.000000485 23 6 -0.000000385 -0.000001036 -0.000000524 24 6 -0.000000334 -0.000000804 -0.000000796 25 6 -0.000000289 -0.000000577 -0.000000480 26 6 0.000000171 0.000000505 0.000000186 27 6 0.000000127 0.000000549 0.000000137 28 6 0.000000079 0.000000838 0.000000220 29 6 0.000000253 0.000000995 0.000000375 30 6 0.000000255 0.000000946 0.000000445 31 6 0.000000133 0.000000782 0.000000277 32 1 0.000000270 -0.000000435 0.000000647 33 1 0.000000347 0.000000353 0.000000771 34 1 -0.000000062 -0.000000056 0.000000001 35 1 0.000000057 0.000000491 0.000000061 36 1 -0.000000094 -0.000000395 -0.000000315 37 1 -0.000000150 -0.000000803 -0.000000339 38 1 -0.000000270 -0.000001227 -0.000000481 39 1 -0.000000297 -0.000000870 -0.000000625 40 1 -0.000000238 -0.000000429 -0.000000461 41 1 0.000000026 0.000000437 0.000000064 42 1 0.000000253 0.000001187 0.000000442 43 1 0.000000283 0.000001114 0.000000541 44 1 0.000000229 0.000000219 0.000000444 45 1 0.000000091 -0.000000042 0.000000340 46 1 -0.000000139 0.000000423 -0.000000381 47 1 -0.000000159 0.000000552 -0.000000402 48 1 -0.000000065 0.000000716 -0.000000229 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001491 RMS 0.000000482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000252 RMS 0.000000047 Search for a local minimum. Step number 148 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 148 DE= 3.09D-11 DEPred=-1.38D-11 R=-2.24D+00 Trust test=-2.24D+00 RLast= 8.02D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 -1 0 0 -1 ITU= -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00208 0.00314 0.00342 0.00420 0.00693 Eigenvalues --- 0.00849 0.00956 0.01331 0.01483 0.01655 Eigenvalues --- 0.01805 0.01915 0.02037 0.02072 0.02078 Eigenvalues --- 0.02139 0.02150 0.02169 0.02184 0.02194 Eigenvalues --- 0.02203 0.02211 0.02219 0.02236 0.02242 Eigenvalues --- 0.02261 0.02269 0.02286 0.02295 0.02405 Eigenvalues --- 0.02449 0.02500 0.03199 0.04546 0.04780 Eigenvalues --- 0.04888 0.05064 0.05448 0.05546 0.05598 Eigenvalues --- 0.05845 0.05929 0.06537 0.06701 0.07449 Eigenvalues --- 0.07472 0.08510 0.08659 0.09840 0.12720 Eigenvalues --- 0.14921 0.15364 0.15819 0.15903 0.15961 Eigenvalues --- 0.15993 0.16001 0.16002 0.16010 0.16019 Eigenvalues --- 0.16028 0.16098 0.16137 0.16943 0.18126 Eigenvalues --- 0.19091 0.19489 0.20764 0.21668 0.22109 Eigenvalues --- 0.22191 0.22859 0.23070 0.23505 0.23795 Eigenvalues --- 0.24234 0.24562 0.24804 0.24900 0.25010 Eigenvalues --- 0.25114 0.25378 0.25755 0.26233 0.26706 Eigenvalues --- 0.27493 0.28591 0.29548 0.29970 0.30756 Eigenvalues --- 0.32719 0.33564 0.34462 0.34500 0.34552 Eigenvalues --- 0.34685 0.34731 0.34786 0.35066 0.35349 Eigenvalues --- 0.35419 0.35446 0.35482 0.35496 0.35556 Eigenvalues --- 0.35679 0.35915 0.35996 0.36440 0.37006 Eigenvalues --- 0.39749 0.40964 0.41539 0.42242 0.42531 Eigenvalues --- 0.42975 0.44035 0.45490 0.45689 0.46795 Eigenvalues --- 0.46915 0.46964 0.47452 0.47718 0.47839 Eigenvalues --- 0.48076 0.48761 0.49269 0.51544 0.51823 Eigenvalues --- 0.52971 0.54203 0.54352 0.56791 0.59576 Eigenvalues --- 0.62415 0.68012 1.26607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-4.08706379D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08477187D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002456 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 0.00000 0.00000 0.00000 0.00000 3.27903 R2 3.23777 -0.00000 0.00000 -0.00000 -0.00000 3.23777 R3 2.55707 0.00000 0.00000 0.00000 0.00000 2.55707 R4 2.53667 -0.00000 0.00000 0.00000 0.00000 2.53667 R5 2.64916 0.00000 0.00000 -0.00000 -0.00000 2.64916 R6 1.84578 0.00000 0.00000 0.00000 0.00000 1.84578 R7 2.54818 0.00000 0.00000 0.00000 0.00000 2.54818 R8 2.54156 -0.00000 0.00000 0.00000 0.00000 2.54156 R9 2.72919 -0.00000 0.00000 -0.00000 -0.00000 2.72919 R10 2.49586 0.00000 0.00000 -0.00000 -0.00000 2.49586 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49618 -0.00000 0.00000 -0.00000 -0.00000 2.49618 R13 2.46433 0.00000 0.00000 -0.00000 -0.00000 2.46433 R14 2.60306 0.00000 0.00000 0.00000 0.00000 2.60306 R15 2.19649 -0.00000 0.00000 -0.00000 -0.00000 2.19649 R16 2.04433 -0.00000 0.00000 -0.00000 -0.00000 2.04433 R17 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R18 2.93361 -0.00000 0.00000 -0.00000 -0.00000 2.93360 R19 2.06229 -0.00000 0.00000 0.00000 0.00000 2.06229 R20 2.06255 0.00000 0.00000 0.00000 0.00000 2.06255 R21 2.95554 0.00000 0.00000 0.00000 0.00000 2.95554 R22 2.87914 0.00000 0.00000 0.00000 0.00000 2.87914 R23 2.89676 -0.00000 0.00000 -0.00000 -0.00000 2.89676 R24 2.84058 0.00000 0.00000 -0.00000 -0.00000 2.84058 R25 2.06661 0.00000 0.00000 -0.00000 -0.00000 2.06661 R26 2.06442 0.00000 0.00000 -0.00000 -0.00000 2.06442 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59095 -0.00000 0.00000 -0.00000 -0.00000 2.59094 R30 2.04201 -0.00000 0.00000 0.00000 0.00000 2.04201 R31 2.77577 -0.00000 0.00000 -0.00000 -0.00000 2.77577 R32 2.70034 0.00000 0.00000 0.00000 0.00000 2.70034 R33 2.64985 -0.00000 0.00000 -0.00000 -0.00000 2.64985 R34 2.64868 -0.00000 0.00000 0.00000 0.00000 2.64868 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05052 -0.00000 0.00000 0.00000 0.00000 2.05052 R37 2.64918 0.00000 0.00000 -0.00000 -0.00000 2.64918 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64725 0.00000 0.00000 0.00000 0.00000 2.64725 R40 2.61851 0.00000 0.00000 -0.00000 -0.00000 2.61851 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 2.63625 -0.00000 0.00000 -0.00000 -0.00000 2.63625 R44 2.63798 0.00000 0.00000 0.00000 0.00000 2.63798 R45 2.61936 0.00000 0.00000 0.00000 0.00000 2.61936 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61876 -0.00000 0.00000 -0.00000 -0.00000 2.61876 R48 2.62818 -0.00000 0.00000 0.00000 0.00000 2.62818 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61715 -0.00000 0.00000 -0.00000 -0.00000 2.61715 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56465 0.00000 0.00000 -0.00000 -0.00000 1.56465 A2 1.85758 -0.00000 0.00000 0.00000 0.00000 1.85758 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.11036 0.00000 0.00000 0.00000 0.00000 2.11036 A5 2.25826 -0.00000 0.00000 -0.00000 -0.00000 2.25826 A6 1.78747 -0.00000 0.00000 -0.00000 -0.00000 1.78747 A7 1.78454 0.00000 0.00000 -0.00000 -0.00000 1.78454 A8 1.96018 0.00000 0.00000 -0.00000 -0.00000 1.96018 A9 2.01053 0.00000 0.00000 0.00000 0.00000 2.01053 A10 2.12142 -0.00000 0.00000 -0.00000 -0.00000 2.12142 A11 2.15121 -0.00000 0.00000 -0.00000 -0.00000 2.15121 A12 1.92827 0.00000 0.00000 0.00000 0.00000 1.92827 A13 2.14580 -0.00000 0.00000 -0.00000 -0.00000 2.14580 A14 2.20906 -0.00000 0.00000 -0.00000 -0.00000 2.20906 A15 1.96613 0.00000 0.00000 0.00000 0.00000 1.96613 A16 1.90001 -0.00000 0.00000 -0.00000 -0.00000 1.90001 A17 1.85811 -0.00000 0.00000 0.00000 0.00000 1.85811 A18 1.92877 -0.00000 0.00000 -0.00000 -0.00000 1.92877 A19 1.91261 -0.00000 0.00000 0.00000 0.00000 1.91261 A20 1.89580 0.00000 0.00000 -0.00000 -0.00000 1.89580 A21 1.91772 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000143 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.447676D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963931 7.975233 6.692537 2 9 0 -2.001262 10.812194 2.800646 3 9 0 2.380793 9.369815 -0.041607 4 8 0 1.081694 8.427953 4.472777 5 7 0 1.113059 11.199951 5.092892 6 7 0 2.115477 10.927999 5.952825 7 7 0 2.702487 12.609296 4.559578 8 7 0 -0.488443 7.381186 6.490047 9 7 0 3.763521 4.213868 11.973990 10 6 0 3.041953 11.797871 5.593175 11 6 0 1.480422 12.199218 4.271087 12 6 0 -0.110829 10.433497 5.113689 13 6 0 -0.055747 9.193708 4.181044 14 6 0 -1.351871 8.340592 4.376921 15 6 0 -1.362349 7.116075 3.454838 16 6 0 -1.474215 7.892838 5.806629 17 6 0 -2.183561 7.277737 8.049043 18 6 0 -0.863941 7.032996 7.768803 19 6 0 2.979740 4.694534 11.262891 20 6 0 0.123597 6.439555 8.679948 21 6 0 -0.114768 6.363663 10.059695 22 6 0 0.815698 5.790175 10.909670 23 6 0 2.015253 5.284745 10.389202 24 6 0 2.268871 5.362423 9.013680 25 6 0 1.328758 5.935253 8.172199 26 6 0 0.065415 9.648017 2.731834 27 6 0 1.181928 9.294130 1.974005 28 6 0 1.294469 9.726224 0.661789 29 6 0 0.328220 10.510804 0.052517 30 6 0 -0.790361 10.871021 0.796339 31 6 0 -0.900856 10.438656 2.107410 32 1 0 3.995477 11.851797 6.101308 33 1 0 0.834183 12.593237 3.499031 34 1 0 0.907116 7.988418 5.327388 35 1 0 -2.211777 8.973381 4.140053 36 1 0 -2.733603 7.070142 8.955698 37 1 0 -1.028467 6.771476 10.479523 38 1 0 0.624290 5.738296 11.976023 39 1 0 3.197548 4.971603 8.611796 40 1 0 1.519896 5.989474 7.106325 41 1 0 1.956954 8.682332 2.418513 42 1 0 0.450738 10.829930 -0.976323 43 1 0 -1.578963 11.482783 0.372262 44 1 0 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6.330188 9.522014 4.977406 5.915259 18 C 2.540889 6.344952 8.774482 4.073719 5.332217 19 C 8.184030 11.569172 12.247803 7.977885 9.158266 20 C 3.980067 7.628970 9.473483 4.750996 6.042133 21 C 4.696024 8.720211 10.830563 6.075070 7.040339 22 C 6.069950 9.945462 11.627288 6.961482 7.949152 23 C 6.759905 10.211330 11.208176 6.764272 7.990902 24 C 6.292591 9.302464 9.903028 5.605949 7.126375 25 C 4.977760 7.982930 8.964910 4.467697 6.102926 26 C 5.259497 2.373014 3.623582 2.356324 3.013412 27 C 6.418113 3.622230 2.346423 2.646539 3.655728 28 C 7.587480 4.076257 1.342347 4.031676 4.673269 29 C 7.833087 3.615181 2.350270 4.944157 5.147453 30 C 6.919187 2.342432 3.607214 4.794723 4.710793 31 C 5.598940 1.353145 4.065700 3.683530 3.680832 32 H 7.988157 6.923585 6.819300 4.781731 3.122521 33 H 6.778651 3.420468 5.031757 4.284744 2.135278 34 H 4.104730 4.776693 5.736383 0.976743 3.226661 35 H 2.842043 2.284636 6.223756 3.354869 4.113399 36 H 2.448293 7.240438 10.601748 6.041252 6.839109 37 H 4.419990 8.731488 11.360836 6.578578 7.294746 38 H 6.767159 10.808585 12.676620 7.983870 8.800345 39 H 7.118228 9.742155 9.741291 5.792639 7.451181 40 H 4.921297 7.361796 7.953665 3.615767 5.600758 41 H 6.556095 4.511077 2.589298 2.247397 3.768669 42 H 8.866830 4.503122 2.594367 5.988346 6.116449 43 H 7.359818 2.554423 4.507282 5.764140 5.441629 44 H 4.149894 2.310159 6.143988 3.358791 2.072646 45 H 3.491399 3.838473 6.765822 2.722265 2.042161 46 H 4.205785 4.649470 5.472875 2.618293 5.172280 47 H 3.463373 4.388216 6.570840 3.938013 5.954074 48 H 4.608655 3.470421 4.877696 3.354515 5.254031 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432707 6.421984 0.000000 9 N 9.167881 11.250889 7.627892 0.000000 10 C 1.320751 1.357191 5.724961 9.937433 0.000000 11 C 2.201712 1.320921 5.658060 11.327536 2.085035 12 C 2.430045 3.599429 3.369503 10.037834 3.468639 13 C 3.295631 4.406516 2.967146 10.005780 4.286200 14 C 4.604417 5.890078 2.476140 10.045524 5.721691 15 C 5.732886 6.922343 3.169620 10.357283 6.774185 16 C 4.703133 6.422223 1.304069 8.888479 5.974162 17 C 6.016666 8.029654 2.305341 7.756307 7.332727 18 C 5.229317 7.356198 1.377481 6.858899 6.534018 19 C 8.234066 10.375680 6.482780 1.162331 9.088837 20 C 5.617020 7.854541 2.461083 5.390125 6.837874 21 C 6.532499 8.786134 3.730600 4.829832 7.710079 22 C 7.256513 9.507053 4.874954 3.508159 8.325488 23 C 7.178983 9.386472 5.085958 2.591288 8.153331 24 C 6.353582 8.517289 4.248166 3.509500 7.328882 25 C 5.520150 7.712393 2.867503 4.831652 6.629984 26 C 4.026897 4.366231 4.423737 11.341227 4.654989 27 C 4.401369 4.470751 5.181131 11.509708 4.777740 28 C 5.487566 5.048502 6.530433 12.823735 5.627076 29 C 6.179157 5.509484 7.204390 13.913095 6.302363 30 C 5.919163 5.420660 6.684939 13.783883 6.209292 31 C 4.911714 4.869177 5.359638 12.563989 5.435417 32 H 2.099964 2.150013 6.343739 9.637436 1.081812 33 H 3.230455 2.148390 6.153128 12.272725 3.145201 34 H 3.239204 5.016512 1.915226 8.159878 4.374940 35 H 5.082500 6.127469 3.320758 10.942017 6.139298 36 H 6.885774 8.919595 3.349169 7.712394 8.186271 37 H 6.903047 9.112952 4.071768 5.633644 8.106131 38 H 8.089226 10.321492 5.833798 3.489794 9.127119 39 H 6.612084 8.660249 4.888193 3.492683 7.465536 40 H 5.106300 7.190721 2.519937 5.646308 6.192233 41 H 4.190408 4.534427 4.924463 10.702243 4.578459 42 H 7.126995 6.235601 8.277836 14.915007 7.128085 43 H 6.715606 6.093723 7.445779 14.696237 6.979260 44 H 3.257742 3.958138 4.082526 10.968936 4.115929 45 H 2.515381 4.185041 2.759195 9.212352 3.745356 46 H 5.631209 6.950423 2.986334 9.629687 6.655981 47 H 6.631673 7.912925 3.468296 10.537649 7.735493 48 H 6.078906 6.931772 4.176433 11.319067 6.977635 11 12 13 14 15 11 C 0.000000 12 C 2.521871 0.000000 13 C 3.376538 1.552397 0.000000 14 C 4.787702 2.542295 1.564006 0.000000 15 C 5.880983 3.914509 2.559521 1.532902 0.000000 16 C 5.443591 2.965456 2.519294 1.503169 2.479273 17 C 7.205463 4.782398 4.812479 3.912269 4.669822 18 C 6.664826 4.379522 4.265427 3.667799 4.343456 19 C 10.365981 8.961027 8.922405 8.914774 9.256528 20 C 7.379210 5.359545 5.278035 4.930212 5.474257 21 C 8.372952 6.405196 6.524659 6.142687 6.763632 22 C 9.251405 7.484136 7.590643 7.340286 7.878860 23 C 9.248098 7.672086 7.623008 7.538119 7.927633 24 C 8.357967 6.825591 6.590673 6.593846 6.867444 25 C 7.380985 5.626819 5.335138 5.232166 5.557868 26 C 3.298511 2.514215 1.523577 2.534635 2.995326 27 C 3.715538 3.581480 2.532379 3.619859 3.661986 28 C 4.379191 4.721706 3.806811 4.767105 4.655393 29 C 4.687713 5.080769 4.350507 5.121816 5.094899 30 C 4.358261 4.392346 3.848281 4.420287 4.636207 31 C 3.667637 3.108357 2.562043 3.123455 3.614981 32 H 3.129842 4.455190 5.212031 6.625422 7.624774 33 H 1.081178 2.857385 3.579652 4.861534 5.901357 34 H 4.378959 2.657120 1.921961 2.475972 3.068860 35 H 4.904644 2.737497 2.167647 1.093602 2.154212 36 H 8.124716 5.740395 5.871777 4.948579 5.669384 37 H 8.619721 6.560840 6.817934 6.309395 7.041053 38 H 10.091706 8.347271 8.553597 8.271851 8.857517 39 H 8.603993 7.281098 6.931209 7.069757 7.210107 40 H 6.826496 5.136068 4.615954 4.607000 4.786431 41 H 4.003449 3.821817 2.723782 3.860113 3.813779 42 H 5.520010 6.128684 5.434352 6.172797 6.059306 43 H 5.007390 5.073219 4.697539 5.095315 5.349518 44 H 2.723468 1.091316 2.188169 2.813054 4.223481 45 H 3.300827 1.091453 2.176489 2.731044 4.174187 46 H 6.060766 4.218439 2.781333 2.167862 1.092443 47 H 6.834324 4.708121 3.511275 2.170684 1.092973 48 H 5.862041 4.237242 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735481 6.607681 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719645 3.026245 2.501490 3.716134 1.402242 22 C 5.975444 4.403588 3.772379 2.451178 2.423296 23 C 6.322856 5.203691 4.267625 1.428957 2.798838 24 C 5.540657 4.941974 3.762319 2.451604 2.423591 25 C 4.157489 3.762156 2.485095 3.717191 1.401621 26 C 3.860761 6.240900 5.750921 10.286361 6.758526 27 C 4.869057 7.231766 6.548129 10.520067 7.364667 28 C 6.123421 8.524277 7.900750 11.855017 8.744369 29 C 6.573608 8.983663 8.547366 12.904730 9.541986 30 C 5.868580 8.213063 7.959341 12.724440 9.089802 31 C 4.527047 6.851259 6.606910 11.483763 7.761480 32 H 6.758530 7.930713 7.043815 8.882572 7.136750 33 H 5.722539 7.619969 7.213242 11.281421 8.075557 34 H 2.430956 4.179086 3.163856 7.097580 3.775253 35 H 2.118737 4.261010 4.330079 9.797715 5.699552 36 H 3.489918 1.080586 2.214890 6.603707 2.938924 37 H 4.826187 2.738206 2.728271 4.581821 2.162382 38 H 6.863469 5.067059 4.646696 2.673227 3.406842 39 H 6.182875 5.881435 4.632026 2.674418 3.407154 40 H 3.778453 4.032857 2.685236 4.591847 2.151397 41 H 4.886262 7.128788 6.269240 9.755596 6.899044 42 H 7.638088 10.050613 9.624049 13.922547 10.612538 43 H 6.513910 8.773877 8.661448 13.618661 9.866636 44 H 3.379843 5.136004 5.003900 9.876001 6.124080 45 H 2.551912 3.918840 3.530730 8.121778 4.475401 46 H 2.763979 4.793455 4.183917 8.566042 5.079271 47 H 2.689683 4.480803 4.392784 9.428155 5.578144 48 H 3.434282 5.703983 5.399763 10.234441 6.521949 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426822 1.400862 0.000000 25 C 2.414528 2.788912 2.410298 1.385655 0.000000 26 C 8.032248 9.073196 9.026367 7.917268 6.706581 27 C 8.697554 9.605100 9.358693 8.136141 7.051327 28 C 10.080348 10.988211 10.717687 9.473453 8.413019 29 C 10.841524 11.849040 11.704906 10.515436 9.373685 30 C 10.323879 11.431269 11.449933 10.355108 9.124461 31 C 8.970081 10.101224 10.181089 9.138484 7.876134 32 H 7.917232 8.365083 8.089098 7.319499 6.812157 33 H 9.096726 10.059800 10.113527 9.206213 8.149347 34 H 5.106742 6.000209 5.844636 4.726413 3.533585 35 H 6.800753 8.070076 8.397957 7.541052 6.166345 36 H 2.928518 4.248984 5.272021 5.286248 4.290061 37 H 1.085087 2.132821 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158353 3.409018 3.873519 39 H 3.873716 3.409324 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394010 2.142933 1.084233 41 H 8.249602 9.042500 8.664807 7.390218 6.406714 42 H 11.918936 12.915462 12.742524 11.532537 10.412696 43 H 11.054213 12.213811 12.315565 11.266710 10.003447 44 H 7.090861 8.248153 8.557970 7.779321 6.543230 45 H 5.418962 6.518613 6.814160 6.092887 4.902400 46 H 6.434521 7.421078 7.300058 6.144442 4.914851 47 H 6.773550 7.929201 8.084594 7.121580 5.810542 48 H 7.826557 8.928640 8.928152 7.816275 6.534872 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395957 2.380279 2.723385 2.395500 1.384939 32 H 5.626313 5.611805 6.434429 7.199647 7.211717 33 H 3.139095 3.651129 4.059750 4.058447 3.593009 34 H 3.193686 3.609097 4.993778 5.875527 5.632161 35 H 2.761126 4.038796 4.995883 5.052050 4.099010 36 H 7.294960 8.307921 9.595263 10.023949 9.208584 37 H 8.336531 9.142946 10.512586 11.160001 10.517938 38 H 10.052527 10.629924 12.015183 12.846575 12.382708 39 H 8.139598 8.173569 9.456783 10.591367 10.572981 40 H 5.885289 6.113565 7.452930 8.462784 8.305583 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411441 3.870182 3.380227 2.164331 1.084430 44 H 2.738362 3.986807 4.924684 4.980568 4.046574 45 H 3.459716 4.486824 5.711446 6.134234 5.429872 46 H 3.321291 3.651945 4.734079 5.439958 5.222887 47 H 4.004647 4.723697 5.636631 5.958198 5.404404 48 H 2.663039 3.187350 3.924801 4.234174 3.847352 31 32 33 34 35 31 C 0.000000 32 H 6.474741 0.000000 33 H 3.096641 4.161173 0.000000 34 H 4.431782 5.006258 4.955054 0.000000 35 H 2.827929 7.117711 4.774111 3.479570 0.000000 36 H 7.848880 8.734546 8.544524 5.221370 5.204331 37 H 9.140939 8.379644 9.278450 5.636659 6.814505 38 H 11.036711 9.124258 10.903838 7.024770 8.939322 39 H 9.433590 7.367246 9.477086 5.013441 8.079078 40 H 7.116489 6.442468 7.555955 2.745158 5.623864 41 H 3.368759 5.269162 4.209907 3.169421 4.519594 42 H 3.389588 7.981369 4.825461 6.929591 6.059130 43 H 2.135596 8.002033 4.102812 6.553202 4.570974 44 H 2.802975 5.152989 2.684238 3.639716 2.561260 45 H 4.102921 4.594125 3.789911 2.552692 3.023436 46 H 4.246933 7.399133 6.235507 2.645294 3.062039 47 H 4.425974 8.583116 6.822668 3.878725 2.513591 48 H 3.064512 7.871963 5.722035 3.742023 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306237 0.000000 38 H 4.708675 2.457353 0.000000 39 H 6.300848 4.958543 4.304358 0.000000 40 H 4.762382 4.299319 4.957738 2.473261 0.000000 41 H 8.205808 8.805907 10.089071 7.325663 5.423844 42 H 11.086978 12.243181 13.918266 11.567065 9.481683 43 H 9.720081 11.164953 13.133954 11.536917 9.226428 44 H 6.026939 7.105311 9.057724 8.292719 6.097790 45 H 4.824248 5.524321 7.339420 6.662762 4.587152 46 H 5.804908 6.869981 8.446138 6.371979 4.036499 47 H 5.371498 6.958567 8.857942 7.541261 5.154889 48 H 6.700663 8.106389 9.918053 8.081852 5.697032 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953018 2.522813 0.000000 44 H 4.472757 5.980394 4.525142 0.000000 45 H 4.562842 7.193157 6.080593 1.772827 0.000000 46 H 3.490851 6.395497 6.058333 4.762405 4.401567 47 H 4.892011 6.872574 5.984579 4.908075 4.821360 48 H 3.550090 5.131427 4.545188 4.413757 4.734835 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305668 0.0724292 0.0656209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9870837680 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= 0.000030 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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2679. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3250 380. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2679. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 1101 308. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 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 -0.000000109 0.000000136 -0.000000297 2 9 0.000000254 0.000000687 0.000000415 3 9 0.000000142 0.000000833 0.000000156 4 8 -0.000000048 0.000000111 0.000000156 5 7 0.000000533 -0.000000040 0.000000549 6 7 0.000000047 -0.000000154 0.000000359 7 7 0.000000473 0.000000029 0.000000727 8 7 -0.000000309 -0.000000044 -0.000000211 9 7 -0.000000465 -0.000001484 -0.000000811 10 6 0.000000249 -0.000000340 0.000000755 11 6 0.000000150 0.000000101 0.000000663 12 6 0.000000023 0.000000162 0.000000427 13 6 -0.000000018 0.000000143 0.000000047 14 6 -0.000000062 0.000000444 -0.000000000 15 6 -0.000000073 0.000000514 -0.000000307 16 6 0.000000201 0.000000002 0.000000029 17 6 -0.000000187 -0.000000341 -0.000000066 18 6 0.000000095 -0.000000231 -0.000000727 19 6 -0.000000333 -0.000001327 -0.000000641 20 6 -0.000000185 -0.000000619 -0.000000393 21 6 -0.000000202 -0.000000855 -0.000000261 22 6 -0.000000299 -0.000001073 -0.000000484 23 6 -0.000000316 -0.000001045 -0.000000722 24 6 -0.000000265 -0.000000829 -0.000000484 25 6 -0.000000216 -0.000000587 -0.000000499 26 6 0.000000075 0.000000562 0.000000205 27 6 0.000000014 0.000000615 0.000000204 28 6 0.000000211 0.000000770 0.000000268 29 6 0.000000167 0.000001031 0.000000339 30 6 0.000000193 0.000000988 0.000000441 31 6 0.000000287 0.000000647 0.000000446 32 1 0.000000304 -0.000000421 0.000000651 33 1 0.000000378 0.000000308 0.000000737 34 1 -0.000000006 0.000000027 -0.000000231 35 1 0.000000051 0.000000427 0.000000064 36 1 -0.000000237 -0.000000391 -0.000000227 37 1 -0.000000229 -0.000000836 -0.000000332 38 1 -0.000000303 -0.000001258 -0.000000521 39 1 -0.000000335 -0.000000805 -0.000000646 40 1 -0.000000225 -0.000000387 -0.000000435 41 1 0.000000048 0.000000423 0.000000012 42 1 0.000000245 0.000001195 0.000000406 43 1 0.000000300 0.000001113 0.000000525 44 1 0.000000233 0.000000225 0.000000491 45 1 0.000000171 -0.000000093 0.000000212 46 1 -0.000000191 0.000000400 -0.000000391 47 1 -0.000000153 0.000000569 -0.000000393 48 1 -0.000000076 0.000000702 -0.000000206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001484 RMS 0.000000485 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 0.000000053 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= 1.68D-11 DEPred=-1.45D-11 R=-1.16D+00 Trust test=-1.16D+00 RLast= 8.22D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 -1 0 0 ITU= -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00208 0.00314 0.00342 0.00420 0.00693 Eigenvalues --- 0.00849 0.00956 0.01331 0.01483 0.01655 Eigenvalues --- 0.01805 0.01915 0.02037 0.02072 0.02078 Eigenvalues --- 0.02139 0.02150 0.02169 0.02184 0.02194 Eigenvalues --- 0.02203 0.02211 0.02219 0.02236 0.02242 Eigenvalues --- 0.02261 0.02269 0.02286 0.02295 0.02405 Eigenvalues --- 0.02449 0.02500 0.03199 0.04546 0.04780 Eigenvalues --- 0.04888 0.05064 0.05448 0.05546 0.05598 Eigenvalues --- 0.05845 0.05929 0.06537 0.06701 0.07449 Eigenvalues --- 0.07472 0.08510 0.08659 0.09840 0.12720 Eigenvalues --- 0.14921 0.15364 0.15819 0.15903 0.15961 Eigenvalues --- 0.15993 0.16001 0.16002 0.16010 0.16019 Eigenvalues --- 0.16028 0.16098 0.16137 0.16943 0.18126 Eigenvalues --- 0.19091 0.19489 0.20764 0.21668 0.22109 Eigenvalues --- 0.22191 0.22859 0.23070 0.23505 0.23795 Eigenvalues --- 0.24234 0.24562 0.24804 0.24900 0.25010 Eigenvalues --- 0.25114 0.25378 0.25755 0.26233 0.26706 Eigenvalues --- 0.27493 0.28591 0.29548 0.29970 0.30756 Eigenvalues --- 0.32719 0.33564 0.34462 0.34500 0.34552 Eigenvalues --- 0.34685 0.34731 0.34786 0.35066 0.35349 Eigenvalues --- 0.35419 0.35446 0.35482 0.35496 0.35556 Eigenvalues --- 0.35679 0.35915 0.35996 0.36440 0.37006 Eigenvalues --- 0.39749 0.40964 0.41539 0.42242 0.42531 Eigenvalues --- 0.42975 0.44035 0.45490 0.45689 0.46795 Eigenvalues --- 0.46915 0.46964 0.47452 0.47718 0.47839 Eigenvalues --- 0.48076 0.48761 0.49269 0.51544 0.51823 Eigenvalues --- 0.52971 0.54203 0.54352 0.56791 0.59576 Eigenvalues --- 0.62415 0.68012 1.26607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-4.86478940D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08477192D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002632 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 -0.00000 0.00000 -0.00000 -0.00000 3.27903 R2 3.23777 0.00000 0.00000 0.00000 0.00000 3.23777 R3 2.55707 -0.00000 0.00000 -0.00000 -0.00000 2.55707 R4 2.53667 0.00000 0.00000 -0.00000 -0.00000 2.53667 R5 2.64916 -0.00000 0.00000 0.00000 0.00000 2.64916 R6 1.84578 -0.00000 0.00000 -0.00000 -0.00000 1.84578 R7 2.54818 -0.00000 0.00000 -0.00000 -0.00000 2.54818 R8 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R9 2.72919 0.00000 0.00000 0.00000 0.00000 2.72919 R10 2.49586 -0.00000 0.00000 0.00000 0.00000 2.49586 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49618 0.00000 0.00000 0.00000 0.00000 2.49618 R13 2.46433 -0.00000 0.00000 -0.00000 -0.00000 2.46433 R14 2.60306 -0.00000 0.00000 -0.00000 -0.00000 2.60306 R15 2.19649 -0.00000 0.00000 0.00000 0.00000 2.19649 R16 2.04433 0.00000 0.00000 0.00000 0.00000 2.04433 R17 2.04313 0.00000 0.00000 -0.00000 -0.00000 2.04313 R18 2.93360 0.00000 0.00000 0.00000 0.00000 2.93361 R19 2.06229 -0.00000 0.00000 -0.00000 -0.00000 2.06229 R20 2.06255 -0.00000 0.00000 -0.00000 -0.00000 2.06255 R21 2.95554 -0.00000 0.00000 -0.00000 -0.00000 2.95554 R22 2.87914 -0.00000 0.00000 -0.00000 -0.00000 2.87914 R23 2.89676 0.00000 0.00000 0.00000 0.00000 2.89677 R24 2.84058 -0.00000 0.00000 0.00000 0.00000 2.84058 R25 2.06661 -0.00000 0.00000 -0.00000 -0.00000 2.06661 R26 2.06442 -0.00000 0.00000 -0.00000 -0.00000 2.06442 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06500 -0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59094 0.00000 0.00000 0.00000 0.00000 2.59095 R30 2.04201 0.00000 0.00000 0.00000 0.00000 2.04201 R31 2.77577 0.00000 0.00000 0.00000 0.00000 2.77577 R32 2.70034 0.00000 0.00000 -0.00000 -0.00000 2.70034 R33 2.64985 0.00000 0.00000 0.00000 0.00000 2.64985 R34 2.64868 0.00000 0.00000 -0.00000 -0.00000 2.64868 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05052 0.00000 0.00000 -0.00000 -0.00000 2.05052 R37 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64725 -0.00000 0.00000 -0.00000 -0.00000 2.64725 R40 2.61851 0.00000 0.00000 0.00000 0.00000 2.61851 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 2.63625 -0.00000 0.00000 -0.00000 -0.00000 2.63625 R44 2.63798 -0.00000 0.00000 -0.00000 -0.00000 2.63798 R45 2.61936 0.00000 0.00000 -0.00000 -0.00000 2.61936 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61876 0.00000 0.00000 0.00000 0.00000 2.61876 R48 2.62818 0.00000 0.00000 -0.00000 -0.00000 2.62818 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61715 0.00000 0.00000 0.00000 0.00000 2.61715 R51 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56465 -0.00000 0.00000 -0.00000 -0.00000 1.56465 A2 1.85758 0.00000 0.00000 0.00000 0.00000 1.85758 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.11036 -0.00000 0.00000 -0.00000 -0.00000 2.11036 A5 2.25826 0.00000 0.00000 0.00000 0.00000 2.25826 A6 1.78747 0.00000 0.00000 0.00000 0.00000 1.78747 A7 1.78454 -0.00000 0.00000 0.00000 0.00000 1.78454 A8 1.96018 0.00000 0.00000 0.00000 0.00000 1.96018 A9 2.01053 -0.00000 0.00000 -0.00000 -0.00000 2.01053 A10 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A11 2.15121 -0.00000 0.00000 0.00000 0.00000 2.15121 A12 1.92827 -0.00000 0.00000 -0.00000 -0.00000 1.92827 A13 2.14580 0.00000 0.00000 0.00000 0.00000 2.14580 A14 2.20906 0.00000 0.00000 0.00000 0.00000 2.20906 A15 1.96613 -0.00000 0.00000 -0.00000 -0.00000 1.96613 A16 1.90001 0.00000 0.00000 0.00000 0.00000 1.90001 A17 1.85811 0.00000 0.00000 -0.00000 -0.00000 1.85811 A18 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A19 1.91261 0.00000 0.00000 -0.00000 -0.00000 1.91261 A20 1.89580 -0.00000 0.00000 0.00000 0.00000 1.89580 A21 1.91772 -0.00000 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D103 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D104 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D105 -0.01260 0.00000 0.00000 0.00000 0.00000 -0.01260 D106 3.12606 0.00000 0.00000 0.00000 0.00000 3.12607 D107 -3.13848 0.00000 0.00000 -0.00000 -0.00000 -3.13848 D108 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D109 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D110 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D111 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D112 -3.14090 -0.00000 0.00000 -0.00000 -0.00000 -3.14090 D113 -3.14117 -0.00000 0.00000 -0.00000 -0.00000 -3.14117 D114 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D115 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D116 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D117 0.00007 -0.00000 0.00000 -0.00000 -0.00000 0.00007 D118 -3.14079 -0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D120 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D121 3.13842 0.00000 0.00000 0.00000 0.00000 3.13842 D122 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D123 -0.00389 -0.00000 0.00000 0.00000 0.00000 -0.00389 D124 3.14058 -0.00000 0.00000 -0.00000 -0.00000 3.14058 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 0.000026 0.000004 NO Predicted change in Energy=-1.657465D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963931 7.975235 6.692540 2 9 0 -2.001261 10.812201 2.800647 3 9 0 2.380780 9.369797 -0.041616 4 8 0 1.081693 8.427958 4.472777 5 7 0 1.113069 11.199951 5.092886 6 7 0 2.115475 10.928007 5.952836 7 7 0 2.702511 12.609279 4.559569 8 7 0 -0.488441 7.381196 6.490052 9 7 0 3.763522 4.213868 11.973992 10 6 0 3.041959 11.797868 5.593183 11 6 0 1.480446 12.199204 4.271071 12 6 0 -0.110825 10.433505 5.113685 13 6 0 -0.055748 9.193713 4.181044 14 6 0 -1.351873 8.340600 4.376926 15 6 0 -1.362358 7.116082 3.454844 16 6 0 -1.474214 7.892847 5.806634 17 6 0 -2.183562 7.277735 8.049044 18 6 0 -0.863940 7.032999 7.768806 19 6 0 2.979741 4.694534 11.262893 20 6 0 0.123598 6.439557 8.679950 21 6 0 -0.114788 6.363619 10.059692 22 6 0 0.815678 5.790131 10.909666 23 6 0 2.015254 5.284745 10.389203 24 6 0 2.268893 5.362468 9.013688 25 6 0 1.328779 5.935298 8.172208 26 6 0 0.065412 9.648017 2.731832 27 6 0 1.181921 9.294123 1.974001 28 6 0 1.294459 9.726213 0.661783 29 6 0 0.328211 10.510794 0.052511 30 6 0 -0.790366 10.871018 0.796336 31 6 0 -0.900858 10.438658 2.107409 32 1 0 3.995478 11.851797 6.101326 33 1 0 0.834218 12.593213 3.499001 34 1 0 0.907115 7.988425 5.327389 35 1 0 -2.211778 8.973391 4.140060 36 1 0 -2.733606 7.070138 8.955698 37 1 0 -1.028505 6.771396 10.479516 38 1 0 0.624253 5.738216 11.976015 39 1 0 3.197586 4.971683 8.611808 40 1 0 1.519934 5.989553 7.106338 41 1 0 1.956947 8.682323 2.418507 42 1 0 0.450727 10.829917 -0.976330 43 1 0 -1.578967 11.482782 0.372259 44 1 0 -0.940215 11.085506 4.834440 45 1 0 -0.254942 10.108848 6.145720 46 1 0 -0.479330 6.499208 3.636944 47 1 0 -2.254909 6.511477 3.634833 48 1 0 -1.362601 7.423919 2.406349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911409 0.000000 3 F 8.709741 5.418604 0.000000 4 O 4.636742 4.240900 4.791079 0.000000 5 N 5.438714 3.886355 5.596398 2.840680 0.000000 6 N 5.921688 5.186252 6.199343 3.083751 1.348438 7 N 7.624466 5.333738 5.636369 4.485312 2.190196 8 N 2.553808 5.260430 7.406055 2.762323 4.370331 9 N 9.343460 12.685463 13.148020 9.012158 10.157750 10 C 7.203599 5.848407 6.171195 4.056384 2.080486 11 C 6.592262 4.025942 5.235973 3.797629 1.344936 12 C 4.083636 3.011196 5.823805 2.419727 1.444226 13 C 4.031108 2.882710 4.878374 1.401878 2.494509 14 C 2.845047 3.002527 5.874985 2.437019 3.842450 15 C 3.712930 3.807553 5.596030 2.954758 5.048654 16 C 1.735187 4.223311 7.158519 2.932265 4.259155 17 C 1.713355 6.330194 9.522013 4.977408 5.915270 18 C 2.540889 6.344955 8.774481 4.073721 5.332222 19 C 8.184031 11.569176 12.247807 7.977889 9.158269 20 C 3.980068 7.628974 9.473484 4.750999 6.042138 21 C 4.696023 8.720228 10.830577 6.075087 7.040376 22 C 6.069949 9.945477 11.627302 6.961497 7.949184 23 C 6.759907 10.211334 11.208178 6.764275 7.990905 24 C 6.292593 9.302456 9.903017 5.605939 7.126347 25 C 4.977762 7.982920 8.964898 4.467683 6.102895 26 C 5.259499 2.373014 3.623582 2.356324 3.013414 27 C 6.418112 3.622230 2.346423 2.646540 3.655731 28 C 7.587479 4.076257 1.342347 4.031676 4.673273 29 C 7.833086 3.615181 2.350270 4.944157 5.147458 30 C 6.919188 2.342432 3.607214 4.794723 4.710797 31 C 5.598942 1.353145 4.065700 3.683530 3.680835 32 H 7.988157 6.923592 6.819334 4.781735 3.122521 33 H 6.778669 3.420474 5.031723 4.284721 2.135278 34 H 4.104730 4.776691 5.736383 0.976743 3.226656 35 H 2.842042 2.284637 6.223756 3.354870 4.113400 36 H 2.448292 7.240443 10.601747 6.041255 6.839121 37 H 4.419988 8.731517 11.360860 6.578605 7.294808 38 H 6.767158 10.808608 12.676640 7.983892 8.800394 39 H 7.118230 9.742138 9.741270 5.792618 7.451131 40 H 4.921301 7.361774 7.953638 3.615732 5.600694 41 H 6.556094 4.511076 2.589297 2.247398 3.768671 42 H 8.866829 4.503122 2.594368 5.988346 6.116454 43 H 7.359820 2.554423 4.507282 5.764140 5.441633 44 H 4.149909 2.310157 6.143988 3.358791 2.072648 45 H 3.491409 3.838469 6.765823 2.722264 2.042161 46 H 4.205777 4.649469 5.472871 2.618298 5.172280 47 H 3.463361 4.388214 6.570836 3.938015 5.954073 48 H 4.608648 3.470419 4.877691 3.354518 5.254031 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432702 6.421976 0.000000 9 N 9.167882 11.250882 7.627894 0.000000 10 C 1.320751 1.357191 5.724954 9.937427 0.000000 11 C 2.201712 1.320922 5.658055 11.327534 2.085035 12 C 2.430045 3.599430 3.369505 10.037842 3.468639 13 C 3.295638 4.406513 2.967146 10.005785 4.286204 14 C 4.604418 5.890077 2.476141 10.045527 5.721691 15 C 5.732893 6.922340 3.169622 10.357286 6.774188 16 C 4.703130 6.422221 1.304069 8.888480 5.974159 17 C 6.016668 8.029663 2.305341 7.756307 7.332730 18 C 5.229316 7.356199 1.377481 6.858899 6.534016 19 C 8.234067 10.375673 6.482781 1.162331 9.088831 20 C 5.617020 7.854540 2.461083 5.390126 6.837870 21 C 6.532532 8.786170 3.730605 4.829831 7.710112 22 C 7.256543 9.507084 4.874957 3.508159 8.325518 23 C 7.178984 9.386466 5.085959 2.591288 8.153325 24 C 6.353549 8.517245 4.248164 3.509501 7.328838 25 C 5.520113 7.712348 2.867500 4.831652 6.629939 26 C 4.026910 4.366233 4.423737 11.341231 4.655000 27 C 4.401389 4.470751 5.181131 11.509713 4.777757 28 C 5.487587 5.048506 6.530433 12.823740 5.627096 29 C 6.179175 5.509493 7.204390 13.913100 6.302383 30 C 5.919176 5.420670 6.684939 13.783887 6.209308 31 C 4.911724 4.869184 5.359638 12.563993 5.435428 32 H 2.099964 2.150013 6.343730 9.637426 1.081812 33 H 3.230454 2.148390 6.153124 12.272723 3.145201 34 H 3.239207 5.016501 1.915225 8.159882 4.374936 35 H 5.082499 6.127471 3.320758 10.942018 6.139300 36 H 6.885777 8.919607 3.349170 7.712396 8.186275 37 H 6.903106 9.113020 4.071776 5.633643 8.106193 38 H 8.089274 10.321546 5.833803 3.489793 9.127170 39 H 6.612027 8.660174 4.888190 3.492685 7.465463 40 H 5.106228 7.190639 2.519930 5.646308 6.192151 41 H 4.190430 4.534423 4.924462 10.702248 4.578475 42 H 7.127015 6.235611 8.277835 14.915011 7.128107 43 H 6.715617 6.093736 7.445780 14.696241 6.979275 44 H 3.257738 3.958142 4.082531 10.968945 4.115928 45 H 2.515374 4.185040 2.759197 9.212361 3.745351 46 H 5.631219 6.950418 2.986337 9.629691 6.655986 47 H 6.631676 7.912922 3.468299 10.537652 7.735495 48 H 6.078915 6.931771 4.176435 11.319071 6.977642 11 12 13 14 15 11 C 0.000000 12 C 2.521872 0.000000 13 C 3.376532 1.552397 0.000000 14 C 4.787699 2.542295 1.564005 0.000000 15 C 5.880977 3.914509 2.559521 1.532902 0.000000 16 C 5.443591 2.965459 2.519294 1.503169 2.479272 17 C 7.205477 4.782411 4.812483 3.912268 4.669816 18 C 6.664830 4.379530 4.265430 3.667799 4.343454 19 C 10.365979 8.961035 8.922410 8.914776 9.256530 20 C 7.379213 5.359554 5.278039 4.930213 5.474257 21 C 8.372990 6.405230 6.524678 6.142692 6.763627 22 C 9.251437 7.484165 7.590660 7.340291 7.878856 23 C 9.248097 7.672094 7.623013 7.538122 7.927635 24 C 8.357932 6.825577 6.590664 6.593845 6.867452 25 C 7.380948 5.626801 5.335126 5.232164 5.557877 26 C 3.298505 2.514215 1.523577 2.534634 2.995324 27 C 3.715527 3.581481 2.532380 3.619857 3.661983 28 C 4.379182 4.721707 3.806811 4.767104 4.655389 29 C 4.687709 5.080769 4.350507 5.121815 5.094896 30 C 4.358262 4.392345 3.848281 4.420286 4.636204 31 C 3.667638 3.108356 2.562042 3.123454 3.614979 32 H 3.129842 4.455190 5.212037 6.625423 7.624780 33 H 1.081178 2.857386 3.579640 4.861529 5.901344 34 H 4.378947 2.657120 1.921960 2.475972 3.068862 35 H 4.904646 2.737496 2.167646 1.093602 2.154212 36 H 8.124733 5.740408 5.871782 4.948578 5.669376 37 H 8.619787 6.560894 6.817964 6.309405 7.041043 38 H 10.091758 8.347313 8.553621 8.271858 8.857510 39 H 8.603931 7.281068 6.931190 7.069753 7.210119 40 H 6.826424 5.136025 4.615925 4.606994 4.786448 41 H 4.003435 3.821819 2.723783 3.860112 3.813776 42 H 5.520007 6.128684 5.434352 6.172796 6.059302 43 H 5.007395 5.073218 4.697539 5.095314 5.349515 44 H 2.723474 1.091316 2.188170 2.813057 4.223484 45 H 3.300829 1.091452 2.176489 2.731042 4.174186 46 H 6.060758 4.218442 2.781335 2.167862 1.092443 47 H 6.834319 4.708121 3.511275 2.170683 1.092973 48 H 5.862034 4.237242 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735482 6.607681 5.696574 0.000000 20 C 3.594579 2.534476 1.468873 4.227796 0.000000 21 C 4.719648 3.026241 2.501491 3.716134 1.402242 22 C 5.975446 4.403586 3.772379 2.451177 2.423296 23 C 6.322857 5.203692 4.267626 1.428957 2.798839 24 C 5.540656 4.941978 3.762320 2.451604 2.423591 25 C 4.157488 3.762160 2.485095 3.717191 1.401621 26 C 3.860761 6.240903 5.750923 10.286365 6.758529 27 C 4.869056 7.231767 6.548129 10.520071 7.364669 28 C 6.123420 8.524277 7.900750 11.855020 8.744371 29 C 6.573607 8.983664 8.547367 12.904734 9.541988 30 C 5.868580 8.213066 7.959343 12.724444 9.089805 31 C 4.527047 6.851262 6.606912 11.483767 7.761483 32 H 6.758525 7.930712 7.043809 8.882562 7.136743 33 H 5.722541 7.619987 7.213249 11.281420 8.075562 34 H 2.430955 4.179088 3.163857 7.097585 3.775256 35 H 2.118737 4.261009 4.330079 9.797716 5.699552 36 H 3.489917 1.080586 2.214891 6.603709 2.938925 37 H 4.826193 2.738199 2.728273 4.581820 2.162383 38 H 6.863472 5.067054 4.646696 2.673227 3.406843 39 H 6.182873 5.881440 4.632027 2.674419 3.407154 40 H 3.778450 4.032864 2.685237 4.591847 2.151397 41 H 4.886260 7.128788 6.269240 9.755600 6.899046 42 H 7.638087 10.050614 9.624049 13.922550 10.612540 43 H 6.513911 8.773880 8.661450 13.618665 9.866639 44 H 3.379850 5.136020 5.003911 9.876011 6.124091 45 H 2.551913 3.918853 3.530740 8.121787 4.475412 46 H 2.763979 4.793447 4.183914 8.566045 5.079271 47 H 2.689682 4.480793 4.392780 9.428157 5.578143 48 H 3.434282 5.703977 5.399762 10.234444 6.521950 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426821 1.400862 0.000000 25 C 2.414528 2.788911 2.410298 1.385655 0.000000 26 C 8.032265 9.073211 9.026370 7.917259 6.706569 27 C 8.697569 9.605114 9.358696 8.136131 7.051315 28 C 10.080362 10.988225 10.717690 9.473443 8.413007 29 C 10.841539 11.849055 11.704909 10.515427 9.373674 30 C 10.323895 11.431284 11.449937 10.355099 9.124450 31 C 8.970098 10.101240 10.181092 9.138475 7.876123 32 H 7.917263 8.365110 8.089088 7.319450 6.812107 33 H 9.096765 10.059833 10.113528 9.206180 8.149313 34 H 5.106758 6.000224 5.844640 4.726404 3.533571 35 H 6.800759 8.070081 8.397958 7.541050 6.166342 36 H 2.928511 4.248979 5.272024 5.286255 4.290069 37 H 1.085087 2.132820 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158354 3.409018 3.873518 39 H 3.873716 3.409324 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394009 2.142932 1.084233 41 H 8.249617 9.042514 8.664810 7.390208 6.406701 42 H 11.918951 12.915477 12.742528 11.532527 10.412685 43 H 11.054230 12.213826 12.315569 11.266702 10.003437 44 H 7.090896 8.248184 8.557980 7.779310 6.543216 45 H 5.418999 6.518645 6.814169 6.092874 4.902381 46 H 6.434514 7.421073 7.300060 6.144452 4.914862 47 H 6.773536 7.929190 8.084596 7.121594 5.810557 48 H 7.826553 8.928638 8.928154 7.816282 6.534879 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395956 2.380279 2.723385 2.395500 1.384939 32 H 5.626328 5.611828 6.434458 7.199674 7.211737 33 H 3.139076 3.651098 4.059719 4.058424 3.592997 34 H 3.193685 3.609096 4.993778 5.875526 5.632160 35 H 2.761127 4.038797 4.995883 5.052050 4.099011 36 H 7.294962 8.307922 9.595263 10.023950 9.208586 37 H 8.336559 9.142972 10.512611 11.160028 10.517965 38 H 10.052550 10.629946 12.015204 12.846598 12.382731 39 H 8.139579 8.173548 9.456762 10.591347 10.572962 40 H 5.885261 6.113536 7.452903 8.462760 8.305560 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411440 3.870182 3.380227 2.164331 1.084429 44 H 2.738362 3.986807 4.924684 4.980567 4.046572 45 H 3.459715 4.486825 5.711447 6.134234 5.429871 46 H 3.321290 3.651943 4.734076 5.439954 5.222884 47 H 4.004645 4.723694 5.636627 5.958194 5.404401 48 H 2.663037 3.187347 3.924797 4.234170 3.847348 31 32 33 34 35 31 C 0.000000 32 H 6.474755 0.000000 33 H 3.096632 4.161173 0.000000 34 H 4.431781 5.006257 4.955037 0.000000 35 H 2.827930 7.117712 4.774114 3.479570 0.000000 36 H 7.848883 8.734545 8.544547 5.221373 5.204330 37 H 9.140968 8.379704 9.278518 5.636684 6.814516 38 H 11.036734 9.124308 10.903891 7.024790 8.939330 39 H 9.433572 7.367166 9.477027 5.013422 8.079073 40 H 7.116464 6.442381 7.555887 2.745123 5.623857 41 H 3.368759 5.269187 4.209875 3.169421 4.519594 42 H 3.389588 7.981398 4.825439 6.929591 6.059131 43 H 2.135596 8.002051 4.102808 6.553201 4.570975 44 H 2.802974 5.152987 2.684250 3.639717 2.561263 45 H 4.102919 4.594118 3.789917 2.552692 3.023432 46 H 4.246931 7.399142 6.235490 2.645298 3.062039 47 H 4.425972 8.583120 6.822659 3.878727 2.513590 48 H 3.064510 7.871974 5.722019 3.742025 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306217 0.000000 38 H 4.708667 2.457351 0.000000 39 H 6.300858 4.958543 4.304358 0.000000 40 H 4.762394 4.299320 4.957737 2.473260 0.000000 41 H 8.205808 8.805932 10.089092 7.325641 5.423814 42 H 11.086978 12.243208 13.918288 11.567045 9.481659 43 H 9.720084 11.164981 13.133977 11.536899 9.226406 44 H 6.026956 7.105366 9.057767 8.292692 6.097753 45 H 4.824262 5.524380 7.339464 6.662733 4.587108 46 H 5.804900 6.869969 8.446129 6.371995 4.036521 47 H 5.371486 6.958543 8.857924 7.541283 5.154920 48 H 6.700656 8.106383 9.918048 8.081862 5.697044 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953017 2.522812 0.000000 44 H 4.472758 5.980392 4.525140 0.000000 45 H 4.562844 7.193157 6.080591 1.772827 0.000000 46 H 3.490849 6.395493 6.058331 4.762409 4.401568 47 H 4.892009 6.872569 5.984576 4.908077 4.821358 48 H 3.550088 5.131422 4.545184 4.413757 4.734833 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305668 0.0724292 0.0656208 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9868625116 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= -0.000030 -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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 380. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 1363 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 380. Iteration 1 A^-1*A deviation from orthogonality is 4.00D-15 for 3130 1504. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 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 -0.000000059 -0.000000014 0.000000020 2 9 0.000000185 0.000000702 0.000000395 3 9 0.000000099 0.000000864 0.000000183 4 8 0.000000022 0.000000109 -0.000000152 5 7 -0.000000030 0.000000034 0.000000524 6 7 0.000000319 -0.000000307 0.000000499 7 7 0.000000278 -0.000000041 0.000000796 8 7 -0.000000023 -0.000000171 -0.000000217 9 7 -0.000000398 -0.000001515 -0.000000763 10 6 0.000000293 -0.000000235 0.000000558 11 6 0.000000424 0.000000092 0.000000725 12 6 0.000000351 0.000000056 0.000000278 13 6 0.000000158 0.000000410 0.000000189 14 6 0.000000022 0.000000240 -0.000000070 15 6 -0.000000137 0.000000537 -0.000000240 16 6 -0.000000176 0.000000141 -0.000000274 17 6 -0.000000059 -0.000000198 -0.000000401 18 6 -0.000000289 -0.000000431 0.000000090 19 6 -0.000000307 -0.000001352 -0.000000649 20 6 -0.000000236 -0.000000546 -0.000000387 21 6 -0.000000237 -0.000000777 -0.000000595 22 6 -0.000000297 -0.000001023 -0.000000504 23 6 -0.000000373 -0.000001044 -0.000000507 24 6 -0.000000337 -0.000000813 -0.000000732 25 6 -0.000000306 -0.000000577 -0.000000435 26 6 0.000000174 0.000000500 0.000000193 27 6 0.000000151 0.000000542 0.000000114 28 6 0.000000067 0.000000852 0.000000203 29 6 0.000000263 0.000000987 0.000000387 30 6 0.000000264 0.000000944 0.000000440 31 6 0.000000105 0.000000804 0.000000253 32 1 0.000000266 -0.000000435 0.000000644 33 1 0.000000358 0.000000350 0.000000786 34 1 -0.000000073 -0.000000061 0.000000016 35 1 0.000000056 0.000000503 0.000000059 36 1 -0.000000078 -0.000000392 -0.000000349 37 1 -0.000000146 -0.000000802 -0.000000335 38 1 -0.000000266 -0.000001226 -0.000000499 39 1 -0.000000307 -0.000000867 -0.000000618 40 1 -0.000000230 -0.000000433 -0.000000478 41 1 0.000000025 0.000000436 0.000000068 42 1 0.000000253 0.000001184 0.000000451 43 1 0.000000286 0.000001112 0.000000543 44 1 0.000000222 0.000000220 0.000000443 45 1 0.000000077 -0.000000047 0.000000360 46 1 -0.000000128 0.000000420 -0.000000379 47 1 -0.000000161 0.000000551 -0.000000401 48 1 -0.000000065 0.000000720 -0.000000231 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001515 RMS 0.000000483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000177 RMS 0.000000049 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= -2.50D-11 DEPred=-1.66D-11 R= 1.51D+00 Trust test= 1.51D+00 RLast= 8.69D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 -1 0 ITU= 0 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00208 0.00314 0.00342 0.00420 0.00693 Eigenvalues --- 0.00849 0.00956 0.01331 0.01483 0.01655 Eigenvalues --- 0.01805 0.01915 0.02037 0.02072 0.02078 Eigenvalues --- 0.02139 0.02150 0.02169 0.02184 0.02194 Eigenvalues --- 0.02203 0.02211 0.02219 0.02236 0.02242 Eigenvalues --- 0.02261 0.02269 0.02286 0.02295 0.02405 Eigenvalues --- 0.02449 0.02500 0.03199 0.04546 0.04780 Eigenvalues --- 0.04888 0.05064 0.05448 0.05546 0.05598 Eigenvalues --- 0.05845 0.05929 0.06537 0.06701 0.07449 Eigenvalues --- 0.07472 0.08510 0.08659 0.09840 0.12720 Eigenvalues --- 0.14921 0.15364 0.15819 0.15903 0.15961 Eigenvalues --- 0.15993 0.16001 0.16002 0.16010 0.16019 Eigenvalues --- 0.16028 0.16098 0.16137 0.16943 0.18126 Eigenvalues --- 0.19091 0.19489 0.20764 0.21668 0.22109 Eigenvalues --- 0.22191 0.22859 0.23070 0.23505 0.23795 Eigenvalues --- 0.24234 0.24562 0.24804 0.24900 0.25010 Eigenvalues --- 0.25114 0.25378 0.25755 0.26233 0.26706 Eigenvalues --- 0.27493 0.28591 0.29548 0.29970 0.30756 Eigenvalues --- 0.32719 0.33564 0.34462 0.34500 0.34552 Eigenvalues --- 0.34685 0.34731 0.34786 0.35066 0.35349 Eigenvalues --- 0.35419 0.35446 0.35482 0.35496 0.35556 Eigenvalues --- 0.35679 0.35915 0.35996 0.36440 0.37006 Eigenvalues --- 0.39749 0.40964 0.41539 0.42242 0.42531 Eigenvalues --- 0.42975 0.44035 0.45490 0.45689 0.46795 Eigenvalues --- 0.46915 0.46964 0.47452 0.47718 0.47839 Eigenvalues --- 0.48076 0.48761 0.49269 0.51544 0.51823 Eigenvalues --- 0.52971 0.54203 0.54352 0.56791 0.59576 Eigenvalues --- 0.62415 0.68012 1.26607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-4.59714261D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08477186D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002623 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 0.00000 0.00000 0.00000 0.00000 3.27903 R2 3.23777 -0.00000 0.00000 -0.00000 -0.00000 3.23777 R3 2.55707 0.00000 0.00000 0.00000 0.00000 2.55707 R4 2.53667 -0.00000 0.00000 0.00000 0.00000 2.53667 R5 2.64916 0.00000 0.00000 -0.00000 -0.00000 2.64916 R6 1.84578 0.00000 0.00000 0.00000 0.00000 1.84578 R7 2.54818 0.00000 0.00000 0.00000 0.00000 2.54818 R8 2.54156 -0.00000 0.00000 0.00000 0.00000 2.54156 R9 2.72919 -0.00000 0.00000 -0.00000 -0.00000 2.72919 R10 2.49586 0.00000 0.00000 -0.00000 -0.00000 2.49586 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49618 -0.00000 0.00000 -0.00000 -0.00000 2.49618 R13 2.46433 0.00000 0.00000 0.00000 0.00000 2.46433 R14 2.60306 0.00000 0.00000 0.00000 0.00000 2.60306 R15 2.19649 0.00000 0.00000 -0.00000 -0.00000 2.19649 R16 2.04433 -0.00000 0.00000 -0.00000 -0.00000 2.04433 R17 2.04313 -0.00000 0.00000 0.00000 0.00000 2.04313 R18 2.93361 -0.00000 0.00000 -0.00000 -0.00000 2.93360 R19 2.06229 0.00000 0.00000 0.00000 0.00000 2.06229 R20 2.06255 0.00000 0.00000 0.00000 0.00000 2.06255 R21 2.95554 0.00000 0.00000 0.00000 0.00000 2.95554 R22 2.87914 0.00000 0.00000 0.00000 0.00000 2.87914 R23 2.89677 -0.00000 0.00000 -0.00000 -0.00000 2.89676 R24 2.84058 0.00000 0.00000 -0.00000 -0.00000 2.84058 R25 2.06661 0.00000 0.00000 0.00000 0.00000 2.06661 R26 2.06442 0.00000 0.00000 0.00000 0.00000 2.06442 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59095 -0.00000 0.00000 -0.00000 -0.00000 2.59094 R30 2.04201 -0.00000 0.00000 -0.00000 -0.00000 2.04201 R31 2.77577 -0.00000 0.00000 -0.00000 -0.00000 2.77577 R32 2.70034 0.00000 0.00000 0.00000 0.00000 2.70034 R33 2.64985 -0.00000 0.00000 -0.00000 -0.00000 2.64985 R34 2.64868 -0.00000 0.00000 -0.00000 -0.00000 2.64868 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05052 -0.00000 0.00000 0.00000 0.00000 2.05052 R37 2.64918 0.00000 0.00000 -0.00000 -0.00000 2.64918 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64725 0.00000 0.00000 0.00000 0.00000 2.64725 R40 2.61851 -0.00000 0.00000 -0.00000 -0.00000 2.61851 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 2.63625 0.00000 0.00000 -0.00000 -0.00000 2.63625 R44 2.63798 0.00000 0.00000 0.00000 0.00000 2.63798 R45 2.61936 -0.00000 0.00000 0.00000 0.00000 2.61936 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61876 -0.00000 0.00000 -0.00000 -0.00000 2.61876 R48 2.62818 -0.00000 0.00000 0.00000 0.00000 2.62818 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61715 -0.00000 0.00000 -0.00000 -0.00000 2.61715 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56465 0.00000 0.00000 -0.00000 -0.00000 1.56465 A2 1.85758 -0.00000 0.00000 0.00000 0.00000 1.85758 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.11036 0.00000 0.00000 0.00000 0.00000 2.11036 A5 2.25826 -0.00000 0.00000 -0.00000 -0.00000 2.25826 A6 1.78747 -0.00000 0.00000 -0.00000 -0.00000 1.78747 A7 1.78454 0.00000 0.00000 -0.00000 -0.00000 1.78454 A8 1.96018 0.00000 0.00000 -0.00000 -0.00000 1.96018 A9 2.01053 0.00000 0.00000 0.00000 0.00000 2.01053 A10 2.12142 -0.00000 0.00000 -0.00000 -0.00000 2.12142 A11 2.15121 -0.00000 0.00000 -0.00000 -0.00000 2.15121 A12 1.92827 0.00000 0.00000 0.00000 0.00000 1.92827 A13 2.14580 -0.00000 0.00000 -0.00000 -0.00000 2.14580 A14 2.20906 -0.00000 0.00000 -0.00000 -0.00000 2.20906 A15 1.96613 0.00000 0.00000 0.00000 0.00000 1.96613 A16 1.90001 -0.00000 0.00000 -0.00000 -0.00000 1.90001 A17 1.85811 -0.00000 0.00000 0.00000 0.00000 1.85811 A18 1.92877 -0.00000 0.00000 -0.00000 -0.00000 1.92877 A19 1.91261 -0.00000 0.00000 0.00000 0.00000 1.91261 A20 1.89580 0.00000 0.00000 -0.00000 -0.00000 1.89580 A21 1.91772 0.00000 0.00000 0.00000 0.00000 1.91772 A22 1.92664 0.00000 0.00000 -0.00000 -0.00000 1.92664 A23 1.87161 -0.00000 0.00000 -0.00000 -0.00000 1.87161 A24 1.90814 -0.00000 0.00000 -0.00000 -0.00000 1.90814 A25 1.91361 0.00000 0.00000 -0.00000 -0.00000 1.91361 A26 1.92589 0.00000 0.00000 0.00000 0.00000 1.92589 A27 1.94557 0.00000 0.00000 -0.00000 -0.00000 1.94557 A28 1.92735 -0.00000 0.00000 -0.00000 -0.00000 1.92735 A29 1.88481 -0.00000 0.00000 -0.00000 -0.00000 1.88481 A30 1.91094 0.00000 0.00000 0.00000 0.00000 1.91094 A31 1.90346 0.00000 0.00000 0.00000 0.00000 1.90346 A32 1.89059 -0.00000 0.00000 0.00000 0.00000 1.89059 A33 1.92333 -0.00000 0.00000 -0.00000 -0.00000 1.92333 A34 1.92668 0.00000 0.00000 0.00000 0.00000 1.92668 A35 1.93064 -0.00000 0.00000 -0.00000 -0.00000 1.93064 A36 1.89681 0.00000 0.00000 0.00000 0.00000 1.89681 A37 1.89567 0.00000 0.00000 -0.00000 -0.00000 1.89567 A38 1.88984 -0.00000 0.00000 0.00000 0.00000 1.88984 A39 1.98237 -0.00000 0.00000 -0.00000 -0.00000 1.98237 A40 2.14282 0.00000 0.00000 0.00000 0.00000 2.14282 A41 2.15772 0.00000 0.00000 -0.00000 -0.00000 2.15772 A42 1.92753 0.00000 0.00000 0.00000 0.00000 1.92753 A43 2.10674 -0.00000 0.00000 0.00000 0.00000 2.10675 A44 2.24865 -0.00000 0.00000 -0.00000 -0.00000 2.24865 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08828 -0.00000 0.00000 -0.00000 -0.00000 2.08828 A47 2.20485 0.00000 0.00000 0.00000 0.00000 2.20485 A48 2.11523 -0.00000 0.00000 -0.00000 -0.00000 2.11523 A49 2.09293 -0.00000 0.00000 -0.00000 -0.00000 2.09293 A50 2.07503 0.00000 0.00000 0.00000 0.00000 2.07503 A51 2.10856 0.00000 0.00000 -0.00000 -0.00000 2.10856 A52 2.09844 -0.00000 0.00000 -0.00000 -0.00000 2.09844 A53 2.07604 -0.00000 0.00000 0.00000 0.00000 2.07604 A54 2.09029 -0.00000 0.00000 -0.00000 -0.00000 2.09029 A55 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A56 2.09297 -0.00000 0.00000 -0.00000 -0.00000 2.09297 A57 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A58 2.09562 -0.00000 0.00000 -0.00000 -0.00000 2.09562 A59 2.09378 -0.00000 0.00000 0.00000 0.00000 2.09378 A60 2.09023 -0.00000 0.00000 0.00000 0.00000 2.09023 A61 2.09301 -0.00000 0.00000 -0.00000 -0.00000 2.09301 A62 2.09994 0.00000 0.00000 0.00000 0.00000 2.09994 A63 2.10844 0.00000 0.00000 -0.00000 -0.00000 2.10844 A64 2.08255 0.00000 0.00000 -0.00000 -0.00000 2.08255 A65 2.09216 -0.00000 0.00000 0.00000 0.00000 2.09216 A66 2.09985 -0.00000 0.00000 -0.00000 -0.00000 2.09985 A67 2.14042 0.00000 0.00000 0.00000 0.00000 2.14042 A68 2.04281 -0.00000 0.00000 -0.00000 -0.00000 2.04281 A69 2.09460 -0.00000 0.00000 -0.00000 -0.00000 2.09460 A70 2.08652 -0.00000 0.00000 -0.00000 -0.00000 2.08652 A71 2.10207 0.00000 0.00000 0.00000 0.00000 2.10207 A72 2.07032 -0.00000 0.00000 -0.00000 -0.00000 2.07032 A73 2.07626 -0.00000 0.00000 -0.00000 -0.00000 2.07625 A74 2.13661 0.00000 0.00000 0.00000 0.00000 2.13661 A75 2.06268 0.00000 0.00000 -0.00000 -0.00000 2.06268 A76 2.10028 -0.00000 0.00000 -0.00000 -0.00000 2.10028 A77 2.12022 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0.00000 0.00000 0.00106 D121 3.13842 -0.00000 0.00000 -0.00000 -0.00000 3.13842 D122 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D123 -0.00389 0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14058 0.00000 0.00000 0.00000 0.00000 3.14058 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 0.000026 0.000004 NO Predicted change in Energy=-1.650569D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963931 7.975232 6.692537 2 9 0 -2.001262 10.812194 2.800646 3 9 0 2.380793 9.369815 -0.041608 4 8 0 1.081694 8.427953 4.472777 5 7 0 1.113060 11.199950 5.092892 6 7 0 2.115478 10.927998 5.952825 7 7 0 2.702488 12.609295 4.559579 8 7 0 -0.488442 7.381186 6.490047 9 7 0 3.763521 4.213868 11.973991 10 6 0 3.041953 11.797870 5.593175 11 6 0 1.480423 12.199218 4.271088 12 6 0 -0.110829 10.433497 5.113689 13 6 0 -0.055746 9.193708 4.181044 14 6 0 -1.351871 8.340592 4.376921 15 6 0 -1.362350 7.116075 3.454838 16 6 0 -1.474215 7.892838 5.806629 17 6 0 -2.183561 7.277737 8.049043 18 6 0 -0.863941 7.032996 7.768803 19 6 0 2.979740 4.694534 11.262892 20 6 0 0.123597 6.439555 8.679947 21 6 0 -0.114768 6.363663 10.059695 22 6 0 0.815698 5.790175 10.909671 23 6 0 2.015253 5.284745 10.389202 24 6 0 2.268871 5.362423 9.013680 25 6 0 1.328758 5.935253 8.172199 26 6 0 0.065415 9.648017 2.731833 27 6 0 1.181928 9.294130 1.974005 28 6 0 1.294468 9.726225 0.661789 29 6 0 0.328220 10.510804 0.052517 30 6 0 -0.790361 10.871022 0.796339 31 6 0 -0.900856 10.438656 2.107410 32 1 0 3.995478 11.851796 6.101308 33 1 0 0.834183 12.593237 3.499032 34 1 0 0.907116 7.988418 5.327388 35 1 0 -2.211777 8.973381 4.140053 36 1 0 -2.733603 7.070141 8.955698 37 1 0 -1.028468 6.771476 10.479523 38 1 0 0.624289 5.738296 11.976024 39 1 0 3.197548 4.971604 8.611797 40 1 0 1.519896 5.989475 7.106325 41 1 0 1.956954 8.682332 2.418512 42 1 0 0.450738 10.829931 -0.976323 43 1 0 -1.578963 11.482784 0.372262 44 1 0 -0.940222 11.085494 4.834445 45 1 0 -0.254946 10.108837 6.145724 46 1 0 -0.479320 6.499205 3.636939 47 1 0 -2.254899 6.511466 3.634823 48 1 0 -1.362590 7.423914 2.406343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911405 0.000000 3 F 8.709744 5.418604 0.000000 4 O 4.636741 4.240901 4.791078 0.000000 5 N 5.438706 3.886354 5.596394 2.840686 0.000000 6 N 5.921688 5.186250 6.199318 3.083744 1.348438 7 N 7.624457 5.333730 5.636367 4.485324 2.190196 8 N 2.553808 5.260429 7.406056 2.762323 4.370333 9 N 9.343459 12.685459 13.148016 9.012154 10.157746 10 C 7.203596 5.848401 6.171171 4.056383 2.080486 11 C 6.592249 4.025936 5.235984 3.797644 1.344936 12 C 4.083627 3.011199 5.823803 2.419728 1.444225 13 C 4.031106 2.882711 4.878374 1.401878 2.494510 14 C 2.845048 3.002527 5.874987 2.437019 3.842451 15 C 3.712938 3.807554 5.596034 2.954755 5.048654 16 C 1.735187 4.223310 7.158521 2.932265 4.259155 17 C 1.713355 6.330188 9.522014 4.977406 5.915260 18 C 2.540889 6.344952 8.774482 4.073719 5.332217 19 C 8.184030 11.569172 12.247804 7.977885 9.158266 20 C 3.980067 7.628970 9.473483 4.750996 6.042133 21 C 4.696024 8.720211 10.830563 6.075070 7.040339 22 C 6.069949 9.945462 11.627289 6.961482 7.949152 23 C 6.759905 10.211330 11.208176 6.764272 7.990901 24 C 6.292591 9.302464 9.903028 5.605949 7.126374 25 C 4.977760 7.982929 8.964910 4.467697 6.102925 26 C 5.259497 2.373014 3.623582 2.356324 3.013412 27 C 6.418113 3.622230 2.346423 2.646539 3.655728 28 C 7.587480 4.076257 1.342347 4.031676 4.673270 29 C 7.833087 3.615181 2.350270 4.944157 5.147453 30 C 6.919187 2.342432 3.607214 4.794723 4.710793 31 C 5.598940 1.353145 4.065700 3.683530 3.680832 32 H 7.988158 6.923585 6.819300 4.781731 3.122521 33 H 6.778651 3.420469 5.031757 4.284744 2.135278 34 H 4.104730 4.776693 5.736383 0.976743 3.226660 35 H 2.842043 2.284636 6.223756 3.354869 4.113399 36 H 2.448293 7.240438 10.601748 6.041252 6.839109 37 H 4.419990 8.731487 11.360837 6.578578 7.294746 38 H 6.767159 10.808585 12.676620 7.983870 8.800345 39 H 7.118228 9.742155 9.741292 5.792640 7.451180 40 H 4.921297 7.361796 7.953665 3.615767 5.600758 41 H 6.556095 4.511077 2.589298 2.247397 3.768669 42 H 8.866830 4.503122 2.594367 5.988346 6.116449 43 H 7.359818 2.554423 4.507282 5.764140 5.441629 44 H 4.149895 2.310159 6.143988 3.358791 2.072646 45 H 3.491399 3.838473 6.765822 2.722266 2.042161 46 H 4.205785 4.649470 5.472875 2.618293 5.172280 47 H 3.463373 4.388216 6.570840 3.938013 5.954074 48 H 4.608655 3.470420 4.877696 3.354515 5.254031 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432706 6.421983 0.000000 9 N 9.167880 11.250889 7.627892 0.000000 10 C 1.320751 1.357191 5.724960 9.937432 0.000000 11 C 2.201712 1.320922 5.658060 11.327536 2.085035 12 C 2.430045 3.599429 3.369503 10.037834 3.468639 13 C 3.295631 4.406516 2.967146 10.005780 4.286200 14 C 4.604417 5.890078 2.476140 10.045524 5.721690 15 C 5.732886 6.922343 3.169620 10.357284 6.774184 16 C 4.703133 6.422223 1.304069 8.888479 5.974162 17 C 6.016666 8.029655 2.305341 7.756307 7.332728 18 C 5.229317 7.356198 1.377481 6.858899 6.534018 19 C 8.234065 10.375679 6.482780 1.162331 9.088836 20 C 5.617019 7.854541 2.461083 5.390125 6.837873 21 C 6.532499 8.786134 3.730600 4.829832 7.710078 22 C 7.256513 9.507053 4.874954 3.508159 8.325488 23 C 7.178983 9.386471 5.085958 2.591289 8.153330 24 C 6.353581 8.517289 4.248166 3.509500 7.328881 25 C 5.520150 7.712393 2.867504 4.831652 6.629984 26 C 4.026896 4.366231 4.423736 11.341227 4.654989 27 C 4.401369 4.470751 5.181131 11.509709 4.777740 28 C 5.487566 5.048503 6.530433 12.823736 5.627076 29 C 6.179157 5.509485 7.204390 13.913096 6.302363 30 C 5.919163 5.420660 6.684939 13.783883 6.209292 31 C 4.911714 4.869178 5.359637 12.563989 5.435417 32 H 2.099964 2.150013 6.343738 9.637435 1.081812 33 H 3.230455 2.148390 6.153128 12.272725 3.145201 34 H 3.239203 5.016512 1.915226 8.159878 4.374939 35 H 5.082500 6.127469 3.320758 10.942017 6.139298 36 H 6.885775 8.919596 3.349169 7.712393 8.186272 37 H 6.903047 9.112952 4.071768 5.633644 8.106131 38 H 8.089226 10.321492 5.833798 3.489794 9.127119 39 H 6.612083 8.660248 4.888194 3.492683 7.465535 40 H 5.106299 7.190721 2.519937 5.646308 6.192232 41 H 4.190407 4.534427 4.924463 10.702244 4.578459 42 H 7.126995 6.235601 8.277836 14.915007 7.128085 43 H 6.715606 6.093724 7.445779 14.696237 6.979260 44 H 3.257742 3.958138 4.082526 10.968936 4.115929 45 H 2.515381 4.185041 2.759195 9.212352 3.745356 46 H 5.631209 6.950422 2.986335 9.629688 6.655980 47 H 6.631672 7.912925 3.468297 10.537650 7.735493 48 H 6.078906 6.931772 4.176433 11.319068 6.977635 11 12 13 14 15 11 C 0.000000 12 C 2.521871 0.000000 13 C 3.376538 1.552397 0.000000 14 C 4.787702 2.542295 1.564006 0.000000 15 C 5.880983 3.914509 2.559521 1.532902 0.000000 16 C 5.443591 2.965457 2.519294 1.503169 2.479273 17 C 7.205463 4.782399 4.812479 3.912269 4.669822 18 C 6.664826 4.379522 4.265427 3.667799 4.343456 19 C 10.365981 8.961027 8.922405 8.914774 9.256528 20 C 7.379210 5.359545 5.278035 4.930212 5.474257 21 C 8.372952 6.405196 6.524659 6.142686 6.763633 22 C 9.251404 7.484136 7.590643 7.340286 7.878860 23 C 9.248097 7.672086 7.623008 7.538120 7.927634 24 C 8.357967 6.825591 6.590673 6.593846 6.867445 25 C 7.380984 5.626819 5.335138 5.232166 5.557868 26 C 3.298512 2.514215 1.523577 2.534635 2.995326 27 C 3.715539 3.581480 2.532380 3.619859 3.661985 28 C 4.379191 4.721706 3.806811 4.767105 4.655393 29 C 4.687713 5.080769 4.350507 5.121816 5.094899 30 C 4.358261 4.392346 3.848281 4.420287 4.636206 31 C 3.667638 3.108357 2.562043 3.123455 3.614981 32 H 3.129842 4.455190 5.212030 6.625421 7.624774 33 H 1.081178 2.857385 3.579653 4.861535 5.901357 34 H 4.378959 2.657120 1.921961 2.475972 3.068860 35 H 4.904644 2.737497 2.167646 1.093602 2.154212 36 H 8.124717 5.740395 5.871778 4.948579 5.669384 37 H 8.619720 6.560840 6.817934 6.309395 7.041053 38 H 10.091705 8.347271 8.553597 8.271851 8.857518 39 H 8.603993 7.281098 6.931209 7.069758 7.210108 40 H 6.826496 5.136068 4.615954 4.607000 4.786432 41 H 4.003450 3.821817 2.723782 3.860113 3.813779 42 H 5.520010 6.128684 5.434352 6.172797 6.059306 43 H 5.007391 5.073219 4.697539 5.095315 5.349518 44 H 2.723467 1.091316 2.188169 2.813054 4.223481 45 H 3.300827 1.091453 2.176489 2.731044 4.174187 46 H 6.060766 4.218439 2.781333 2.167862 1.092443 47 H 6.834324 4.708121 3.511275 2.170684 1.092973 48 H 5.862041 4.237242 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735481 6.607681 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719645 3.026245 2.501490 3.716135 1.402242 22 C 5.975444 4.403588 3.772379 2.451178 2.423296 23 C 6.322856 5.203691 4.267625 1.428958 2.798838 24 C 5.540657 4.941974 3.762319 2.451604 2.423591 25 C 4.157490 3.762156 2.485095 3.717191 1.401621 26 C 3.860761 6.240900 5.750921 10.286362 6.758526 27 C 4.869057 7.231766 6.548129 10.520068 7.364667 28 C 6.123421 8.524277 7.900750 11.855017 8.744370 29 C 6.573608 8.983663 8.547366 12.904730 9.541986 30 C 5.868580 8.213063 7.959341 12.724440 9.089802 31 C 4.527047 6.851259 6.606910 11.483763 7.761480 32 H 6.758530 7.930713 7.043814 8.882571 7.136750 33 H 5.722540 7.619969 7.213242 11.281420 8.075557 34 H 2.430956 4.179086 3.163856 7.097581 3.775253 35 H 2.118737 4.261010 4.330079 9.797715 5.699552 36 H 3.489918 1.080586 2.214890 6.603707 2.938924 37 H 4.826187 2.738206 2.728271 4.581821 2.162382 38 H 6.863469 5.067059 4.646696 2.673227 3.406842 39 H 6.182875 5.881435 4.632026 2.674418 3.407154 40 H 3.778453 4.032857 2.685236 4.591847 2.151397 41 H 4.886262 7.128789 6.269240 9.755597 6.899045 42 H 7.638088 10.050613 9.624049 13.922547 10.612538 43 H 6.513910 8.773877 8.661448 13.618661 9.866636 44 H 3.379844 5.136005 5.003900 9.876001 6.124080 45 H 2.551912 3.918840 3.530731 8.121778 4.475401 46 H 2.763980 4.793454 4.183917 8.566043 5.079271 47 H 2.689683 4.480803 4.392784 9.428156 5.578144 48 H 3.434282 5.703983 5.399763 10.234442 6.521950 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426822 1.400862 0.000000 25 C 2.414528 2.788912 2.410298 1.385654 0.000000 26 C 8.032248 9.073196 9.026367 7.917268 6.706581 27 C 8.697554 9.605100 9.358693 8.136141 7.051328 28 C 10.080348 10.988211 10.717688 9.473453 8.413020 29 C 10.841524 11.849041 11.704906 10.515437 9.373686 30 C 10.323879 11.431269 11.449933 10.355108 9.124461 31 C 8.970081 10.101224 10.181089 9.138484 7.876134 32 H 7.917232 8.365082 8.089097 7.319498 6.812156 33 H 9.096725 10.059800 10.113527 9.206213 8.149347 34 H 5.106742 6.000209 5.844637 4.726413 3.533585 35 H 6.800753 8.070076 8.397957 7.541052 6.166345 36 H 2.928518 4.248984 5.272021 5.286248 4.290061 37 H 1.085087 2.132821 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158354 3.409018 3.873519 39 H 3.873716 3.409324 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394010 2.142933 1.084233 41 H 8.249602 9.042500 8.664807 7.390218 6.406714 42 H 11.918936 12.915462 12.742525 11.532537 10.412696 43 H 11.054213 12.213811 12.315565 11.266710 10.003447 44 H 7.090861 8.248153 8.557970 7.779321 6.543230 45 H 5.418962 6.518613 6.814160 6.092887 4.902400 46 H 6.434521 7.421079 7.300058 6.144442 4.914852 47 H 6.773550 7.929201 8.084595 7.121580 5.810542 48 H 7.826557 8.928641 8.928152 7.816276 6.534873 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395957 2.380279 2.723385 2.395500 1.384939 32 H 5.626313 5.611804 6.434429 7.199647 7.211717 33 H 3.139096 3.651129 4.059750 4.058447 3.593010 34 H 3.193686 3.609097 4.993778 5.875527 5.632161 35 H 2.761126 4.038797 4.995883 5.052050 4.099010 36 H 7.294960 8.307921 9.595263 10.023949 9.208584 37 H 8.336531 9.142946 10.512586 11.160001 10.517937 38 H 10.052527 10.629924 12.015183 12.846576 12.382708 39 H 8.139599 8.173569 9.456784 10.591367 10.572981 40 H 5.885289 6.113565 7.452930 8.462785 8.305583 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411441 3.870182 3.380227 2.164331 1.084430 44 H 2.738361 3.986807 4.924684 4.980568 4.046573 45 H 3.459716 4.486824 5.711446 6.134234 5.429872 46 H 3.321290 3.651945 4.734079 5.439957 5.222886 47 H 4.004647 4.723697 5.636631 5.958198 5.404404 48 H 2.663039 3.187350 3.924801 4.234174 3.847351 31 32 33 34 35 31 C 0.000000 32 H 6.474741 0.000000 33 H 3.096642 4.161173 0.000000 34 H 4.431782 5.006258 4.955054 0.000000 35 H 2.827929 7.117711 4.774112 3.479570 0.000000 36 H 7.848880 8.734546 8.544525 5.221370 5.204331 37 H 9.140939 8.379644 9.278449 5.636659 6.814505 38 H 11.036711 9.124258 10.903837 7.024770 8.939322 39 H 9.433590 7.367245 9.477086 5.013441 8.079079 40 H 7.116489 6.442467 7.555955 2.745158 5.623865 41 H 3.368759 5.269162 4.209908 3.169421 4.519594 42 H 3.389588 7.981369 4.825462 6.929592 6.059130 43 H 2.135596 8.002033 4.102813 6.553202 4.570974 44 H 2.802975 5.152989 2.684238 3.639716 2.561260 45 H 4.102921 4.594125 3.789911 2.552692 3.023435 46 H 4.246932 7.399133 6.235507 2.645294 3.062038 47 H 4.425974 8.583116 6.822669 3.878725 2.513591 48 H 3.064512 7.871963 5.722036 3.742023 2.475422 36 37 38 39 40 36 H 0.000000 37 H 2.306237 0.000000 38 H 4.708675 2.457353 0.000000 39 H 6.300848 4.958543 4.304358 0.000000 40 H 4.762382 4.299319 4.957738 2.473261 0.000000 41 H 8.205808 8.805907 10.089071 7.325664 5.423844 42 H 11.086978 12.243181 13.918266 11.567065 9.481683 43 H 9.720081 11.164953 13.133954 11.536917 9.226428 44 H 6.026940 7.105311 9.057724 8.292719 6.097790 45 H 4.824248 5.524321 7.339420 6.662762 4.587153 46 H 5.804908 6.869981 8.446139 6.371980 4.036500 47 H 5.371497 6.958567 8.857942 7.541261 5.154889 48 H 6.700663 8.106389 9.918053 8.081853 5.697032 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953018 2.522813 0.000000 44 H 4.472757 5.980393 4.525141 0.000000 45 H 4.562842 7.193157 6.080593 1.772827 0.000000 46 H 3.490851 6.395497 6.058333 4.762405 4.401567 47 H 4.892011 6.872574 5.984579 4.908075 4.821360 48 H 3.550090 5.131426 4.545187 4.413756 4.734834 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305668 0.0724292 0.0656209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9870780330 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= 0.000030 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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3456. Iteration 1 A*A^-1 deviation from orthogonality is 3.15D-15 for 2745 2728. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 249. Iteration 1 A^-1*A deviation from orthogonality is 3.44D-15 for 3142 761. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 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 -0.000000006 0.000000078 -0.000000189 2 9 0.000000220 0.000000696 0.000000434 3 9 0.000000115 0.000000841 0.000000181 4 8 -0.000000004 0.000000126 0.000000101 5 7 0.000000408 -0.000000061 0.000000481 6 7 0.000000131 -0.000000218 0.000000469 7 7 0.000000414 -0.000000107 0.000000844 8 7 -0.000000018 -0.000000131 -0.000000199 9 7 -0.000000432 -0.000001503 -0.000000780 10 6 0.000000291 -0.000000181 0.000000605 11 6 0.000000308 0.000000223 0.000000647 12 6 -0.000000003 0.000000148 0.000000403 13 6 0.000000002 0.000000107 0.000000079 14 6 -0.000000008 0.000000440 -0.000000072 15 6 -0.000000087 0.000000507 -0.000000306 16 6 -0.000000088 0.000000108 -0.000000077 17 6 -0.000000205 -0.000000315 -0.000000145 18 6 -0.000000162 -0.000000229 -0.000000523 19 6 -0.000000433 -0.000001267 -0.000000735 20 6 -0.000000167 -0.000000619 -0.000000358 21 6 -0.000000214 -0.000000845 -0.000000249 22 6 -0.000000301 -0.000001063 -0.000000503 23 6 -0.000000253 -0.000001085 -0.000000654 24 6 -0.000000229 -0.000000858 -0.000000442 25 6 -0.000000205 -0.000000592 -0.000000519 26 6 0.000000058 0.000000563 0.000000235 27 6 0.000000077 0.000000602 0.000000148 28 6 0.000000195 0.000000793 0.000000236 29 6 0.000000169 0.000001014 0.000000381 30 6 0.000000240 0.000000977 0.000000397 31 6 0.000000253 0.000000686 0.000000399 32 1 0.000000264 -0.000000446 0.000000644 33 1 0.000000349 0.000000300 0.000000737 34 1 -0.000000034 0.000000016 -0.000000196 35 1 0.000000031 0.000000441 0.000000072 36 1 -0.000000181 -0.000000369 -0.000000306 37 1 -0.000000199 -0.000000831 -0.000000342 38 1 -0.000000297 -0.000001240 -0.000000526 39 1 -0.000000346 -0.000000818 -0.000000660 40 1 -0.000000227 -0.000000400 -0.000000468 41 1 0.000000053 0.000000414 0.000000028 42 1 0.000000242 0.000001192 0.000000423 43 1 0.000000302 0.000001109 0.000000535 44 1 0.000000211 0.000000238 0.000000481 45 1 0.000000167 -0.000000122 0.000000263 46 1 -0.000000171 0.000000392 -0.000000380 47 1 -0.000000155 0.000000575 -0.000000385 48 1 -0.000000075 0.000000715 -0.000000211 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001503 RMS 0.000000480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000166 RMS 0.000000032 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= -3.05D-11 DEPred=-1.65D-11 R= 1.85D+00 Trust test= 1.85D+00 RLast= 8.76D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 -1 ITU= 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00208 0.00314 0.00342 0.00420 0.00693 Eigenvalues --- 0.00849 0.00956 0.01331 0.01483 0.01655 Eigenvalues --- 0.01805 0.01915 0.02037 0.02072 0.02078 Eigenvalues --- 0.02139 0.02150 0.02169 0.02184 0.02194 Eigenvalues --- 0.02203 0.02211 0.02219 0.02236 0.02242 Eigenvalues --- 0.02261 0.02269 0.02286 0.02295 0.02405 Eigenvalues --- 0.02449 0.02500 0.03199 0.04546 0.04780 Eigenvalues --- 0.04888 0.05064 0.05448 0.05546 0.05598 Eigenvalues --- 0.05845 0.05929 0.06537 0.06701 0.07449 Eigenvalues --- 0.07472 0.08510 0.08659 0.09840 0.12720 Eigenvalues --- 0.14921 0.15364 0.15819 0.15903 0.15961 Eigenvalues --- 0.15993 0.16001 0.16002 0.16010 0.16019 Eigenvalues --- 0.16028 0.16098 0.16137 0.16943 0.18126 Eigenvalues --- 0.19091 0.19489 0.20764 0.21668 0.22109 Eigenvalues --- 0.22191 0.22859 0.23070 0.23505 0.23795 Eigenvalues --- 0.24234 0.24562 0.24804 0.24900 0.25010 Eigenvalues --- 0.25114 0.25378 0.25755 0.26233 0.26706 Eigenvalues --- 0.27493 0.28591 0.29548 0.29970 0.30756 Eigenvalues --- 0.32719 0.33564 0.34462 0.34500 0.34552 Eigenvalues --- 0.34685 0.34731 0.34786 0.35066 0.35349 Eigenvalues --- 0.35419 0.35446 0.35482 0.35496 0.35556 Eigenvalues --- 0.35679 0.35915 0.35996 0.36440 0.37006 Eigenvalues --- 0.39749 0.40964 0.41539 0.42242 0.42531 Eigenvalues --- 0.42975 0.44035 0.45490 0.45689 0.46795 Eigenvalues --- 0.46915 0.46964 0.47452 0.47718 0.47839 Eigenvalues --- 0.48076 0.48761 0.49269 0.51544 0.51823 Eigenvalues --- 0.52971 0.54203 0.54352 0.56791 0.59576 Eigenvalues --- 0.62415 0.68012 1.26607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-1.47906391D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08477192D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001303 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 -0.00000 0.00000 -0.00000 -0.00000 3.27903 R2 3.23777 0.00000 0.00000 0.00000 0.00000 3.23777 R3 2.55707 0.00000 0.00000 0.00000 0.00000 2.55707 R4 2.53667 -0.00000 0.00000 -0.00000 -0.00000 2.53667 R5 2.64916 -0.00000 0.00000 -0.00000 -0.00000 2.64916 R6 1.84578 -0.00000 0.00000 -0.00000 -0.00000 1.84578 R7 2.54818 -0.00000 0.00000 -0.00000 -0.00000 2.54818 R8 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R9 2.72919 0.00000 0.00000 0.00000 0.00000 2.72919 R10 2.49586 0.00000 0.00000 0.00000 0.00000 2.49586 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49618 0.00000 0.00000 0.00000 0.00000 2.49618 R13 2.46433 0.00000 0.00000 0.00000 0.00000 2.46433 R14 2.60306 -0.00000 0.00000 -0.00000 -0.00000 2.60306 R15 2.19649 -0.00000 0.00000 0.00000 0.00000 2.19649 R16 2.04433 -0.00000 0.00000 -0.00000 -0.00000 2.04433 R17 2.04313 0.00000 0.00000 -0.00000 -0.00000 2.04313 R18 2.93360 0.00000 0.00000 0.00000 0.00000 2.93360 R19 2.06229 0.00000 0.00000 -0.00000 -0.00000 2.06229 R20 2.06255 -0.00000 0.00000 -0.00000 -0.00000 2.06255 R21 2.95554 -0.00000 0.00000 -0.00000 -0.00000 2.95554 R22 2.87914 -0.00000 0.00000 -0.00000 -0.00000 2.87914 R23 2.89676 0.00000 0.00000 0.00000 0.00000 2.89676 R24 2.84058 -0.00000 0.00000 0.00000 0.00000 2.84058 R25 2.06661 -0.00000 0.00000 0.00000 0.00000 2.06661 R26 2.06442 0.00000 0.00000 0.00000 0.00000 2.06442 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06500 -0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59094 0.00000 0.00000 0.00000 0.00000 2.59095 R30 2.04201 0.00000 0.00000 -0.00000 -0.00000 2.04201 R31 2.77577 0.00000 0.00000 0.00000 0.00000 2.77577 R32 2.70034 -0.00000 0.00000 -0.00000 -0.00000 2.70034 R33 2.64985 0.00000 0.00000 0.00000 0.00000 2.64985 R34 2.64868 0.00000 0.00000 0.00000 0.00000 2.64868 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05052 0.00000 0.00000 -0.00000 -0.00000 2.05052 R37 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64725 -0.00000 0.00000 -0.00000 -0.00000 2.64725 R40 2.61851 0.00000 0.00000 0.00000 0.00000 2.61851 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 2.63625 0.00000 0.00000 0.00000 0.00000 2.63625 R44 2.63798 -0.00000 0.00000 -0.00000 -0.00000 2.63798 R45 2.61936 -0.00000 0.00000 -0.00000 -0.00000 2.61936 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61876 0.00000 0.00000 0.00000 0.00000 2.61876 R48 2.62818 -0.00000 0.00000 -0.00000 -0.00000 2.62818 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61715 0.00000 0.00000 0.00000 0.00000 2.61715 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56465 0.00000 0.00000 0.00000 0.00000 1.56465 A2 1.85758 -0.00000 0.00000 -0.00000 -0.00000 1.85758 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.11036 -0.00000 0.00000 -0.00000 -0.00000 2.11036 A5 2.25826 0.00000 0.00000 0.00000 0.00000 2.25826 A6 1.78747 0.00000 0.00000 0.00000 0.00000 1.78747 A7 1.78454 0.00000 0.00000 0.00000 0.00000 1.78454 A8 1.96018 -0.00000 0.00000 -0.00000 -0.00000 1.96018 A9 2.01053 0.00000 0.00000 -0.00000 -0.00000 2.01053 A10 2.12142 -0.00000 0.00000 -0.00000 -0.00000 2.12142 A11 2.15121 0.00000 0.00000 0.00000 0.00000 2.15121 A12 1.92827 -0.00000 0.00000 -0.00000 -0.00000 1.92827 A13 2.14580 0.00000 0.00000 -0.00000 -0.00000 2.14580 A14 2.20906 0.00000 0.00000 0.00000 0.00000 2.20906 A15 1.96613 -0.00000 0.00000 -0.00000 -0.00000 1.96613 A16 1.90001 0.00000 0.00000 0.00000 0.00000 1.90001 A17 1.85811 0.00000 0.00000 -0.00000 -0.00000 1.85811 A18 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A19 1.91261 -0.00000 0.00000 -0.00000 -0.00000 1.91261 A20 1.89580 0.00000 0.00000 0.00000 0.00000 1.89580 A21 1.91772 -0.00000 0.00000 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D121 3.13842 -0.00000 0.00000 0.00000 0.00000 3.13842 D122 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D123 -0.00389 -0.00000 0.00000 0.00000 0.00000 -0.00389 D124 3.14058 -0.00000 0.00000 -0.00000 -0.00000 3.14058 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=-4.463271D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963930 7.975234 6.692538 2 9 0 -2.001261 10.812197 2.800646 3 9 0 2.380787 9.369806 -0.041612 4 8 0 1.081694 8.427956 4.472777 5 7 0 1.113064 11.199951 5.092889 6 7 0 2.115476 10.928004 5.952830 7 7 0 2.702499 12.609287 4.559574 8 7 0 -0.488441 7.381191 6.490049 9 7 0 3.763521 4.213866 11.973992 10 6 0 3.041956 11.797870 5.593179 11 6 0 1.480434 12.199211 4.271078 12 6 0 -0.110827 10.433501 5.113687 13 6 0 -0.055747 9.193711 4.181044 14 6 0 -1.351872 8.340596 4.376923 15 6 0 -1.362354 7.116078 3.454841 16 6 0 -1.474214 7.892843 5.806632 17 6 0 -2.183561 7.277737 8.049044 18 6 0 -0.863940 7.032998 7.768805 19 6 0 2.979740 4.694533 11.262892 20 6 0 0.123598 6.439556 8.679949 21 6 0 -0.114778 6.363641 10.059694 22 6 0 0.815688 5.790152 10.909669 23 6 0 2.015253 5.284744 10.389203 24 6 0 2.268882 5.362445 9.013685 25 6 0 1.328768 5.935275 8.172204 26 6 0 0.065413 9.648017 2.731832 27 6 0 1.181925 9.294127 1.974003 28 6 0 1.294464 9.726219 0.661786 29 6 0 0.328216 10.510799 0.052514 30 6 0 -0.790363 10.871020 0.796337 31 6 0 -0.900857 10.438657 2.107409 32 1 0 3.995477 11.851798 6.101318 33 1 0 0.834201 12.593225 3.499015 34 1 0 0.907116 7.988422 5.327388 35 1 0 -2.211777 8.973386 4.140056 36 1 0 -2.733605 7.070140 8.955698 37 1 0 -1.028486 6.771436 10.479520 38 1 0 0.624271 5.738256 11.976019 39 1 0 3.197566 4.971642 8.611803 40 1 0 1.519915 5.989513 7.106332 41 1 0 1.956951 8.682328 2.418510 42 1 0 0.450732 10.829924 -0.976326 43 1 0 -1.578965 11.482782 0.372260 44 1 0 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6.330191 9.522013 4.977407 5.915265 18 C 2.540889 6.344954 8.774482 4.073720 5.332220 19 C 8.184031 11.569174 12.247806 7.977888 9.158269 20 C 3.980067 7.628972 9.473484 4.750998 6.042136 21 C 4.696024 8.720220 10.830570 6.075079 7.040358 22 C 6.069949 9.945470 11.627296 6.961490 7.949169 23 C 6.759906 10.211332 11.208177 6.764274 7.990904 24 C 6.292592 9.302460 9.903023 5.605945 7.126362 25 C 4.977761 7.982925 8.964905 4.467691 6.102911 26 C 5.259498 2.373014 3.623582 2.356324 3.013413 27 C 6.418113 3.622230 2.346423 2.646539 3.655729 28 C 7.587479 4.076257 1.342347 4.031676 4.673271 29 C 7.833086 3.615181 2.350270 4.944157 5.147455 30 C 6.919187 2.342432 3.607214 4.794723 4.710794 31 C 5.598941 1.353145 4.065700 3.683530 3.680833 32 H 7.988156 6.923588 6.819317 4.781733 3.122521 33 H 6.778660 3.420471 5.031739 4.284732 2.135278 34 H 4.104730 4.776692 5.736383 0.976743 3.226658 35 H 2.842042 2.284636 6.223756 3.354870 4.113399 36 H 2.448293 7.240441 10.601748 6.041254 6.839115 37 H 4.419989 8.731503 11.360849 6.578592 7.294777 38 H 6.767158 10.808597 12.676631 7.983882 8.800370 39 H 7.118229 9.742147 9.741281 5.792629 7.451157 40 H 4.921299 7.361786 7.953652 3.615751 5.600727 41 H 6.556094 4.511077 2.589298 2.247397 3.768670 42 H 8.866829 4.503122 2.594368 5.988346 6.116451 43 H 7.359819 2.554423 4.507282 5.764140 5.441631 44 H 4.149901 2.310158 6.143988 3.358791 2.072647 45 H 3.491403 3.838471 6.765822 2.722265 2.042161 46 H 4.205781 4.649470 5.472874 2.618296 5.172280 47 H 3.463367 4.388215 6.570839 3.938014 5.954073 48 H 4.608652 3.470420 4.877694 3.354517 5.254031 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432704 6.421980 0.000000 9 N 9.167883 11.250887 7.627893 0.000000 10 C 1.320751 1.357191 5.724957 9.937432 0.000000 11 C 2.201712 1.320922 5.658058 11.327537 2.085035 12 C 2.430045 3.599430 3.369504 10.037839 3.468639 13 C 3.295634 4.406514 2.967146 10.005783 4.286203 14 C 4.604418 5.890077 2.476141 10.045526 5.721691 15 C 5.732890 6.922341 3.169621 10.357285 6.774187 16 C 4.703132 6.422222 1.304069 8.888479 5.974160 17 C 6.016667 8.029659 2.305341 7.756307 7.332729 18 C 5.229316 7.356198 1.377481 6.858899 6.534017 19 C 8.234068 10.375678 6.482781 1.162331 9.088835 20 C 5.617020 7.854541 2.461083 5.390125 6.837873 21 C 6.532516 8.786153 3.730603 4.829831 7.710096 22 C 7.256529 9.507069 4.874956 3.508159 8.325504 23 C 7.178984 9.386470 5.085958 2.591288 8.153329 24 C 6.353567 8.517268 4.248165 3.509501 7.328861 25 C 5.520133 7.712372 2.867502 4.831652 6.629963 26 C 4.026903 4.366232 4.423737 11.341230 4.654995 27 C 4.401379 4.470751 5.181131 11.509711 4.777749 28 C 5.487577 5.048504 6.530433 12.823738 5.627086 29 C 6.179166 5.509488 7.204390 13.913098 6.302373 30 C 5.919170 5.420665 6.684939 13.783886 6.209300 31 C 4.911719 4.869181 5.359638 12.563992 5.435423 32 H 2.099964 2.150013 6.343734 9.637432 1.081812 33 H 3.230455 2.148390 6.153126 12.272726 3.145201 34 H 3.239205 5.016506 1.915226 8.159881 4.374938 35 H 5.082499 6.127470 3.320759 10.942018 6.139299 36 H 6.885776 8.919601 3.349169 7.712395 8.186273 37 H 6.903077 9.112986 4.071772 5.633643 8.106162 38 H 8.089251 10.321520 5.833801 3.489793 9.127145 39 H 6.612057 8.660213 4.888192 3.492684 7.465501 40 H 5.106265 7.190681 2.519934 5.646308 6.192193 41 H 4.190419 4.534425 4.924463 10.702246 4.578468 42 H 7.127005 6.235605 8.277836 14.915010 7.128096 43 H 6.715611 6.093730 7.445780 14.696240 6.979268 44 H 3.257740 3.958141 4.082529 10.968942 4.115929 45 H 2.515377 4.185040 2.759196 9.212358 3.745353 46 H 5.631214 6.950421 2.986336 9.629689 6.655984 47 H 6.631674 7.912923 3.468298 10.537650 7.735494 48 H 6.078911 6.931772 4.176434 11.319069 6.977639 11 12 13 14 15 11 C 0.000000 12 C 2.521871 0.000000 13 C 3.376535 1.552397 0.000000 14 C 4.787700 2.542295 1.564006 0.000000 15 C 5.880980 3.914509 2.559521 1.532902 0.000000 16 C 5.443590 2.965458 2.519294 1.503169 2.479273 17 C 7.205470 4.782405 4.812481 3.912269 4.669819 18 C 6.664828 4.379526 4.265429 3.667799 4.343455 19 C 10.365982 8.961032 8.922408 8.914775 9.256529 20 C 7.379212 5.359550 5.278038 4.930213 5.474257 21 C 8.372972 6.405214 6.524669 6.142690 6.763630 22 C 9.251422 7.484151 7.590652 7.340289 7.878858 23 C 9.248098 7.672091 7.623011 7.538121 7.927634 24 C 8.357951 6.825585 6.590669 6.593846 6.867448 25 C 7.380967 5.626810 5.335133 5.232165 5.557872 26 C 3.298508 2.514215 1.523577 2.534634 2.995325 27 C 3.715532 3.581480 2.532380 3.619858 3.661984 28 C 4.379186 4.721707 3.806811 4.767105 4.655392 29 C 4.687711 5.080768 4.350507 5.121815 5.094898 30 C 4.358261 4.392346 3.848281 4.420286 4.636205 31 C 3.667637 3.108357 2.562043 3.123455 3.614980 32 H 3.129842 4.455190 5.212034 6.625422 7.624777 33 H 1.081178 2.857385 3.579646 4.861532 5.901351 34 H 4.378953 2.657120 1.921960 2.475972 3.068861 35 H 4.904645 2.737496 2.167646 1.093602 2.154212 36 H 8.124725 5.740401 5.871780 4.948578 5.669380 37 H 8.619754 6.560867 6.817949 6.309400 7.041048 38 H 10.091733 8.347293 8.553609 8.271855 8.857514 39 H 8.603963 7.281084 6.931200 7.069756 7.210113 40 H 6.826461 5.136047 4.615940 4.606997 4.786440 41 H 4.003442 3.821818 2.723783 3.860113 3.813778 42 H 5.520008 6.128684 5.434352 6.172796 6.059305 43 H 5.007392 5.073219 4.697539 5.095315 5.349517 44 H 2.723471 1.091316 2.188170 2.813055 4.223483 45 H 3.300828 1.091452 2.176489 2.731043 4.174186 46 H 6.060762 4.218441 2.781334 2.167862 1.092443 47 H 6.834321 4.708121 3.511275 2.170684 1.092973 48 H 5.862038 4.237242 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735482 6.607681 5.696574 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719647 3.026243 2.501491 3.716134 1.402242 22 C 5.975445 4.403587 3.772379 2.451178 2.423296 23 C 6.322857 5.203691 4.267626 1.428957 2.798839 24 C 5.540656 4.941976 3.762320 2.451604 2.423591 25 C 4.157489 3.762158 2.485095 3.717191 1.401621 26 C 3.860761 6.240901 5.750922 10.286364 6.758528 27 C 4.869057 7.231766 6.548129 10.520070 7.364669 28 C 6.123421 8.524277 7.900751 11.855019 8.744371 29 C 6.573608 8.983663 8.547367 12.904732 9.541988 30 C 5.868580 8.213065 7.959342 12.724443 9.089804 31 C 4.527047 6.851260 6.606911 11.483766 7.761482 32 H 6.758527 7.930712 7.043812 8.882568 7.136747 33 H 5.722540 7.619978 7.213245 11.281421 8.075561 34 H 2.430955 4.179087 3.163857 7.097583 3.775255 35 H 2.118737 4.261010 4.330079 9.797716 5.699552 36 H 3.489918 1.080586 2.214891 6.603708 2.938925 37 H 4.826190 2.738203 2.728272 4.581820 2.162382 38 H 6.863471 5.067057 4.646696 2.673227 3.406842 39 H 6.182874 5.881437 4.632027 2.674419 3.407154 40 H 3.778451 4.032860 2.685237 4.591847 2.151398 41 H 4.886261 7.128789 6.269240 9.755599 6.899046 42 H 7.638087 10.050614 9.624049 13.922549 10.612540 43 H 6.513910 8.773879 8.661449 13.618663 9.866638 44 H 3.379846 5.136012 5.003906 9.876007 6.124086 45 H 2.551912 3.918847 3.530735 8.121784 4.475407 46 H 2.763979 4.793451 4.183916 8.566043 5.079271 47 H 2.689682 4.480798 4.392781 9.428156 5.578143 48 H 3.434282 5.703980 5.399762 10.234443 6.521950 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426822 1.400862 0.000000 25 C 2.414528 2.788911 2.410298 1.385655 0.000000 26 C 8.032257 9.073204 9.026369 7.917264 6.706575 27 C 8.697562 9.605107 9.358695 8.136137 7.051322 28 C 10.080356 10.988219 10.717690 9.473449 8.413014 29 C 10.841532 11.849048 11.704908 10.515432 9.373680 30 C 10.323888 11.431277 11.449935 10.355104 9.124456 31 C 8.970090 10.101232 10.181091 9.138480 7.876129 32 H 7.917248 8.365097 8.089094 7.319475 6.812133 33 H 9.096746 10.059818 10.113528 9.206198 8.149330 34 H 5.106750 6.000217 5.844639 4.726409 3.533579 35 H 6.800756 8.070079 8.397958 7.541051 6.166344 36 H 2.928515 4.248982 5.272023 5.286252 4.290065 37 H 1.085087 2.132821 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158354 3.409018 3.873519 39 H 3.873716 3.409324 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394009 2.142933 1.084233 41 H 8.249610 9.042507 8.664809 7.390214 6.406708 42 H 11.918944 12.915470 12.742527 11.532533 10.412691 43 H 11.054222 12.213819 12.315568 11.266706 10.003443 44 H 7.090879 8.248169 8.557975 7.779316 6.543223 45 H 5.418981 6.518629 6.814165 6.092881 4.902391 46 H 6.434517 7.421076 7.300059 6.144447 4.914856 47 H 6.773543 7.929195 8.084595 7.121587 5.810549 48 H 7.826555 8.928639 8.928153 7.816279 6.534876 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395957 2.380279 2.723385 2.395500 1.384939 32 H 5.626321 5.611817 6.434444 7.199660 7.211727 33 H 3.139085 3.651113 4.059733 4.058434 3.593002 34 H 3.193686 3.609096 4.993778 5.875526 5.632160 35 H 2.761127 4.038797 4.995883 5.052050 4.099011 36 H 7.294961 8.307921 9.595263 10.023950 9.208585 37 H 8.336546 9.142959 10.512599 11.160015 10.517952 38 H 10.052539 10.629935 12.015194 12.846587 12.382720 39 H 8.139589 8.173559 9.456774 10.591358 10.572972 40 H 5.885276 6.113551 7.452917 8.462773 8.305572 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411440 3.870182 3.380227 2.164331 1.084430 44 H 2.738362 3.986807 4.924684 4.980567 4.046573 45 H 3.459715 4.486825 5.711446 6.134234 5.429871 46 H 3.321291 3.651945 4.734078 5.439956 5.222886 47 H 4.004646 4.723696 5.636630 5.958196 5.404403 48 H 2.663038 3.187349 3.924800 4.234172 3.847350 31 32 33 34 35 31 C 0.000000 32 H 6.474748 0.000000 33 H 3.096636 4.161173 0.000000 34 H 4.431781 5.006258 4.955045 0.000000 35 H 2.827930 7.117711 4.774113 3.479570 0.000000 36 H 7.848881 8.734545 8.544536 5.221372 5.204330 37 H 9.140954 8.379674 9.278485 5.636672 6.814511 38 H 11.036723 9.124283 10.903865 7.024781 8.939326 39 H 9.433582 7.367208 9.477058 5.013432 8.079076 40 H 7.116477 6.442425 7.555921 2.745141 5.623861 41 H 3.368759 5.269175 4.209890 3.169421 4.519594 42 H 3.389588 7.981384 4.825449 6.929591 6.059131 43 H 2.135596 8.002042 4.102810 6.553201 4.570975 44 H 2.802975 5.152988 2.684244 3.639716 2.561261 45 H 4.102920 4.594121 3.789914 2.552692 3.023434 46 H 4.246932 7.399138 6.235498 2.645296 3.062039 47 H 4.425973 8.583118 6.822663 3.878726 2.513590 48 H 3.064511 7.871969 5.722027 3.742024 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306228 0.000000 38 H 4.708671 2.457352 0.000000 39 H 6.300853 4.958543 4.304358 0.000000 40 H 4.762388 4.299320 4.957738 2.473261 0.000000 41 H 8.205808 8.805920 10.089082 7.325653 5.423830 42 H 11.086978 12.243195 13.918278 11.567056 9.481671 43 H 9.720083 11.164968 13.133966 11.536909 9.226418 44 H 6.026947 7.105339 9.057747 8.292707 6.097772 45 H 4.824255 5.524351 7.339443 6.662748 4.587131 46 H 5.804904 6.869975 8.446134 6.371987 4.036510 47 H 5.371491 6.958555 8.857933 7.541272 5.154904 48 H 6.700659 8.106386 9.918051 8.081857 5.697038 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953017 2.522812 0.000000 44 H 4.472758 5.980393 4.525141 0.000000 45 H 4.562843 7.193157 6.080592 1.772827 0.000000 46 H 3.490850 6.395496 6.058332 4.762407 4.401567 47 H 4.892011 6.872572 5.984578 4.908075 4.821359 48 H 3.550089 5.131425 4.545186 4.413757 4.734834 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305668 0.0724291 0.0656208 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9869378869 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= -0.000016 -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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2034. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1351 735. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2034. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2790 367. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 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 -0.000000032 0.000000034 -0.000000090 2 9 0.000000214 0.000000693 0.000000403 3 9 0.000000112 0.000000856 0.000000173 4 8 0.000000018 0.000000128 -0.000000086 5 7 0.000000142 0.000000039 0.000000500 6 7 0.000000232 -0.000000290 0.000000468 7 7 0.000000319 -0.000000030 0.000000795 8 7 -0.000000074 -0.000000150 -0.000000232 9 7 -0.000000379 -0.000001531 -0.000000742 10 6 0.000000297 -0.000000236 0.000000592 11 6 0.000000352 0.000000097 0.000000713 12 6 0.000000225 0.000000092 0.000000324 13 6 0.000000091 0.000000333 0.000000131 14 6 0.000000018 0.000000301 -0.000000054 15 6 -0.000000115 0.000000521 -0.000000254 16 6 -0.000000153 0.000000112 -0.000000177 17 6 -0.000000094 -0.000000240 -0.000000327 18 6 -0.000000193 -0.000000365 -0.000000118 19 6 -0.000000511 -0.000001222 -0.000000818 20 6 -0.000000200 -0.000000568 -0.000000400 21 6 -0.000000219 -0.000000804 -0.000000451 22 6 -0.000000174 -0.000001081 -0.000000541 23 6 -0.000000282 -0.000001089 -0.000000514 24 6 -0.000000342 -0.000000837 -0.000000520 25 6 -0.000000244 -0.000000605 -0.000000455 26 6 0.000000132 0.000000519 0.000000206 27 6 0.000000117 0.000000563 0.000000138 28 6 0.000000110 0.000000824 0.000000227 29 6 0.000000237 0.000001004 0.000000373 30 6 0.000000248 0.000000958 0.000000431 31 6 0.000000150 0.000000754 0.000000318 32 1 0.000000286 -0.000000436 0.000000651 33 1 0.000000366 0.000000330 0.000000783 34 1 -0.000000056 -0.000000061 -0.000000020 35 1 0.000000052 0.000000477 0.000000062 36 1 -0.000000129 -0.000000393 -0.000000298 37 1 -0.000000182 -0.000000796 -0.000000337 38 1 -0.000000287 -0.000001215 -0.000000528 39 1 -0.000000348 -0.000000843 -0.000000643 40 1 -0.000000240 -0.000000424 -0.000000475 41 1 0.000000029 0.000000432 0.000000050 42 1 0.000000249 0.000001188 0.000000438 43 1 0.000000289 0.000001111 0.000000538 44 1 0.000000225 0.000000223 0.000000462 45 1 0.000000121 -0.000000067 0.000000310 46 1 -0.000000152 0.000000416 -0.000000384 47 1 -0.000000158 0.000000558 -0.000000399 48 1 -0.000000067 0.000000720 -0.000000222 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001531 RMS 0.000000479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000146 RMS 0.000000033 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= 4.09D-12 DEPred=-4.46D-12 R=-9.17D-01 Trust test=-9.17D-01 RLast= 4.47D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 ITU= -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00208 0.00314 0.00342 0.00420 0.00693 Eigenvalues --- 0.00849 0.00956 0.01331 0.01483 0.01655 Eigenvalues --- 0.01805 0.01915 0.02037 0.02072 0.02078 Eigenvalues --- 0.02139 0.02150 0.02169 0.02184 0.02194 Eigenvalues --- 0.02203 0.02211 0.02219 0.02236 0.02242 Eigenvalues --- 0.02261 0.02269 0.02286 0.02295 0.02405 Eigenvalues --- 0.02449 0.02500 0.03199 0.04546 0.04780 Eigenvalues --- 0.04888 0.05064 0.05448 0.05546 0.05598 Eigenvalues --- 0.05845 0.05929 0.06537 0.06701 0.07449 Eigenvalues --- 0.07472 0.08510 0.08659 0.09840 0.12720 Eigenvalues --- 0.14921 0.15364 0.15819 0.15903 0.15961 Eigenvalues --- 0.15993 0.16001 0.16002 0.16010 0.16019 Eigenvalues --- 0.16028 0.16098 0.16137 0.16943 0.18126 Eigenvalues --- 0.19091 0.19489 0.20764 0.21668 0.22109 Eigenvalues --- 0.22191 0.22859 0.23070 0.23505 0.23795 Eigenvalues --- 0.24234 0.24562 0.24804 0.24900 0.25010 Eigenvalues --- 0.25114 0.25378 0.25755 0.26233 0.26706 Eigenvalues --- 0.27493 0.28591 0.29548 0.29970 0.30756 Eigenvalues --- 0.32719 0.33564 0.34462 0.34500 0.34552 Eigenvalues --- 0.34685 0.34731 0.34786 0.35066 0.35349 Eigenvalues --- 0.35419 0.35446 0.35482 0.35496 0.35556 Eigenvalues --- 0.35679 0.35915 0.35996 0.36440 0.37006 Eigenvalues --- 0.39749 0.40964 0.41539 0.42242 0.42531 Eigenvalues --- 0.42975 0.44035 0.45490 0.45689 0.46795 Eigenvalues --- 0.46915 0.46964 0.47452 0.47718 0.47839 Eigenvalues --- 0.48076 0.48761 0.49269 0.51544 0.51823 Eigenvalues --- 0.52971 0.54203 0.54352 0.56791 0.59576 Eigenvalues --- 0.62415 0.68012 1.26607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-2.48855685D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08477189D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002035 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 -0.00000 0.00000 0.00000 0.00000 3.27903 R2 3.23777 -0.00000 0.00000 -0.00000 -0.00000 3.23777 R3 2.55707 -0.00000 0.00000 0.00000 0.00000 2.55707 R4 2.53667 -0.00000 0.00000 0.00000 0.00000 2.53667 R5 2.64916 0.00000 0.00000 -0.00000 -0.00000 2.64916 R6 1.84578 0.00000 0.00000 0.00000 0.00000 1.84578 R7 2.54818 0.00000 0.00000 0.00000 0.00000 2.54818 R8 2.54156 -0.00000 0.00000 0.00000 0.00000 2.54156 R9 2.72919 -0.00000 0.00000 -0.00000 -0.00000 2.72919 R10 2.49586 0.00000 0.00000 -0.00000 -0.00000 2.49586 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49618 -0.00000 0.00000 -0.00000 -0.00000 2.49618 R13 2.46433 0.00000 0.00000 -0.00000 -0.00000 2.46433 R14 2.60306 0.00000 0.00000 0.00000 0.00000 2.60306 R15 2.19649 0.00000 0.00000 -0.00000 -0.00000 2.19649 R16 2.04433 0.00000 0.00000 0.00000 0.00000 2.04433 R17 2.04313 -0.00000 0.00000 0.00000 0.00000 2.04313 R18 2.93360 0.00000 0.00000 -0.00000 -0.00000 2.93360 R19 2.06229 -0.00000 0.00000 0.00000 0.00000 2.06229 R20 2.06255 0.00000 0.00000 0.00000 0.00000 2.06255 R21 2.95554 0.00000 0.00000 0.00000 0.00000 2.95554 R22 2.87914 0.00000 0.00000 0.00000 0.00000 2.87914 R23 2.89676 -0.00000 0.00000 -0.00000 -0.00000 2.89676 R24 2.84058 0.00000 0.00000 -0.00000 -0.00000 2.84058 R25 2.06661 0.00000 0.00000 -0.00000 -0.00000 2.06661 R26 2.06442 0.00000 0.00000 -0.00000 -0.00000 2.06442 R27 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59095 -0.00000 0.00000 -0.00000 -0.00000 2.59094 R30 2.04201 -0.00000 0.00000 0.00000 0.00000 2.04201 R31 2.77577 -0.00000 0.00000 -0.00000 -0.00000 2.77577 R32 2.70034 -0.00000 0.00000 -0.00000 -0.00000 2.70034 R33 2.64985 -0.00000 0.00000 -0.00000 -0.00000 2.64985 R34 2.64868 -0.00000 0.00000 -0.00000 -0.00000 2.64868 R35 2.61651 -0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05052 0.00000 0.00000 0.00000 0.00000 2.05052 R37 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64725 -0.00000 0.00000 0.00000 0.00000 2.64725 R40 2.61851 -0.00000 0.00000 -0.00000 -0.00000 2.61851 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 2.63625 0.00000 0.00000 -0.00000 -0.00000 2.63625 R44 2.63798 0.00000 0.00000 0.00000 0.00000 2.63798 R45 2.61936 -0.00000 0.00000 0.00000 0.00000 2.61936 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61876 -0.00000 0.00000 -0.00000 -0.00000 2.61876 R48 2.62818 -0.00000 0.00000 0.00000 0.00000 2.62818 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61715 -0.00000 0.00000 -0.00000 -0.00000 2.61715 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56465 0.00000 0.00000 -0.00000 -0.00000 1.56465 A2 1.85758 0.00000 0.00000 0.00000 0.00000 1.85758 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.11036 0.00000 0.00000 0.00000 0.00000 2.11036 A5 2.25826 -0.00000 0.00000 -0.00000 -0.00000 2.25826 A6 1.78747 -0.00000 0.00000 -0.00000 -0.00000 1.78747 A7 1.78454 0.00000 0.00000 -0.00000 -0.00000 1.78454 A8 1.96018 0.00000 0.00000 -0.00000 -0.00000 1.96018 A9 2.01053 -0.00000 0.00000 0.00000 0.00000 2.01053 A10 2.12142 -0.00000 0.00000 -0.00000 -0.00000 2.12142 A11 2.15121 0.00000 0.00000 -0.00000 -0.00000 2.15121 A12 1.92827 0.00000 0.00000 0.00000 0.00000 1.92827 A13 2.14580 -0.00000 0.00000 -0.00000 -0.00000 2.14580 A14 2.20906 -0.00000 0.00000 -0.00000 -0.00000 2.20906 A15 1.96613 0.00000 0.00000 0.00000 0.00000 1.96613 A16 1.90001 -0.00000 0.00000 -0.00000 -0.00000 1.90001 A17 1.85811 -0.00000 0.00000 0.00000 0.00000 1.85811 A18 1.92877 -0.00000 0.00000 -0.00000 -0.00000 1.92877 A19 1.91261 -0.00000 0.00000 0.00000 0.00000 1.91261 A20 1.89580 0.00000 0.00000 -0.00000 -0.00000 1.89580 A21 1.91772 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0.00000 0.00000 0.00000 0.00000 0.01441 D103 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D104 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D105 -0.01260 -0.00000 0.00000 -0.00000 -0.00000 -0.01260 D106 3.12607 -0.00000 0.00000 -0.00000 -0.00000 3.12606 D107 -3.13848 -0.00000 0.00000 0.00000 0.00000 -3.13848 D108 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D109 3.14106 -0.00000 0.00000 -0.00000 -0.00000 3.14106 D110 -0.00037 -0.00000 0.00000 -0.00000 -0.00000 -0.00037 D111 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D112 -3.14090 0.00000 0.00000 0.00000 0.00000 -3.14090 D113 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14117 D114 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D115 0.00026 -0.00000 0.00000 -0.00000 -0.00000 0.00026 D116 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D117 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D120 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D121 3.13842 -0.00000 0.00000 -0.00000 -0.00000 3.13842 D122 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D123 -0.00389 0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14058 0.00000 0.00000 0.00000 0.00000 3.14058 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 0.000020 0.000004 NO Predicted change in Energy=-9.531909D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963930 7.975233 6.692536 2 9 0 -2.001262 10.812192 2.800646 3 9 0 2.380796 9.369820 -0.041606 4 8 0 1.081695 8.427952 4.472777 5 7 0 1.113057 11.199950 5.092893 6 7 0 2.115477 10.927997 5.952823 7 7 0 2.702482 12.609300 4.559581 8 7 0 -0.488442 7.381183 6.490045 9 7 0 3.763520 4.213868 11.973991 10 6 0 3.041950 11.797872 5.593174 11 6 0 1.480417 12.199222 4.271091 12 6 0 -0.110830 10.433495 5.113690 13 6 0 -0.055746 9.193707 4.181044 14 6 0 -1.351871 8.340589 4.376919 15 6 0 -1.362347 7.116073 3.454836 16 6 0 -1.474215 7.892836 5.806627 17 6 0 -2.183560 7.277737 8.049042 18 6 0 -0.863940 7.032995 7.768802 19 6 0 2.979739 4.694534 11.262892 20 6 0 0.123597 6.439555 8.679947 21 6 0 -0.114762 6.363675 10.059696 22 6 0 0.815704 5.790187 10.909672 23 6 0 2.015252 5.284745 10.389202 24 6 0 2.268865 5.362410 9.013679 25 6 0 1.328752 5.935240 8.172197 26 6 0 0.065416 9.648017 2.731834 27 6 0 1.181930 9.294131 1.974006 28 6 0 1.294471 9.726228 0.661790 29 6 0 0.328222 10.510807 0.052518 30 6 0 -0.790360 10.871023 0.796340 31 6 0 -0.900855 10.438656 2.107410 32 1 0 3.995476 11.851798 6.101306 33 1 0 0.834175 12.593243 3.499038 34 1 0 0.907117 7.988417 5.327387 35 1 0 -2.211777 8.973378 4.140051 36 1 0 -2.733602 7.070142 8.955698 37 1 0 -1.028457 6.771499 10.479524 38 1 0 0.624300 5.738318 11.976026 39 1 0 3.197537 4.971580 8.611794 40 1 0 1.519886 5.989452 7.106322 41 1 0 1.956956 8.682334 2.418513 42 1 0 0.450741 10.829935 -0.976321 43 1 0 -1.578962 11.482784 0.372263 44 1 0 -0.940225 11.085491 4.834446 45 1 0 -0.254947 10.108834 6.145724 46 1 0 -0.479317 6.499203 3.636939 47 1 0 -2.254897 6.511464 3.634821 48 1 0 -1.362587 7.423911 2.406341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911403 0.000000 3 F 8.709744 5.418604 0.000000 4 O 4.636741 4.240901 4.791078 0.000000 5 N 5.438703 3.886353 5.596393 2.840687 0.000000 6 N 5.921686 5.186248 6.199313 3.083742 1.348438 7 N 7.624454 5.333728 5.636367 4.485327 2.190196 8 N 2.553808 5.260429 7.406056 2.762323 4.370334 9 N 9.343458 12.685458 13.148016 9.012154 10.157747 10 C 7.203594 5.848399 6.171167 4.056384 2.080486 11 C 6.592245 4.025935 5.235986 3.797648 1.344936 12 C 4.083624 3.011199 5.823803 2.419728 1.444225 13 C 4.031104 2.882711 4.878374 1.401878 2.494510 14 C 2.845049 3.002527 5.874988 2.437019 3.842451 15 C 3.712940 3.807555 5.596035 2.954754 5.048654 16 C 1.735187 4.223310 7.158521 2.932265 4.259155 17 C 1.713355 6.330187 9.522014 4.977405 5.915257 18 C 2.540889 6.344951 8.774482 4.073719 5.332216 19 C 8.184030 11.569171 12.247804 7.977885 9.158266 20 C 3.980067 7.628969 9.473483 4.750995 6.042132 21 C 4.696024 8.720206 10.830560 6.075066 7.040329 22 C 6.069950 9.945458 11.627286 6.961478 7.949143 23 C 6.759905 10.211329 11.208176 6.764271 7.990901 24 C 6.292590 9.302467 9.903032 5.605954 7.126383 25 C 4.977759 7.982933 8.964915 4.467702 6.102935 26 C 5.259497 2.373014 3.623582 2.356324 3.013412 27 C 6.418113 3.622230 2.346423 2.646539 3.655728 28 C 7.587480 4.076257 1.342347 4.031676 4.673268 29 C 7.833086 3.615181 2.350270 4.944157 5.147452 30 C 6.919186 2.342432 3.607214 4.794723 4.710791 31 C 5.598938 1.353145 4.065700 3.683530 3.680831 32 H 7.988156 6.923583 6.819294 4.781730 3.122521 33 H 6.778646 3.420467 5.031764 4.284749 2.135278 34 H 4.104730 4.776693 5.736383 0.976743 3.226662 35 H 2.842043 2.284635 6.223757 3.354869 4.113399 36 H 2.448294 7.240437 10.601748 6.041252 6.839106 37 H 4.419990 8.731479 11.360830 6.578571 7.294728 38 H 6.767160 10.808579 12.676615 7.983865 8.800331 39 H 7.118227 9.742161 9.741299 5.792647 7.451196 40 H 4.921296 7.361803 7.953674 3.615779 5.600777 41 H 6.556095 4.511077 2.589298 2.247397 3.768669 42 H 8.866829 4.503122 2.594367 5.988346 6.116447 43 H 7.359817 2.554423 4.507282 5.764140 5.441627 44 H 4.149890 2.310159 6.143988 3.358791 2.072646 45 H 3.491396 3.838473 6.765821 2.722265 2.042162 46 H 4.205786 4.649470 5.472877 2.618293 5.172280 47 H 3.463376 4.388216 6.570842 3.938012 5.954074 48 H 4.608657 3.470421 4.877697 3.354514 5.254031 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432707 6.421985 0.000000 9 N 9.167881 11.250892 7.627892 0.000000 10 C 1.320751 1.357191 5.724962 9.937435 0.000000 11 C 2.201712 1.320922 5.658061 11.327538 2.085035 12 C 2.430046 3.599429 3.369503 10.037832 3.468639 13 C 3.295629 4.406517 2.967146 10.005779 4.286200 14 C 4.604416 5.890079 2.476140 10.045524 5.721690 15 C 5.732885 6.922344 3.169619 10.357283 6.774184 16 C 4.703134 6.422223 1.304069 8.888478 5.974163 17 C 6.016665 8.029652 2.305341 7.756306 7.332726 18 C 5.229316 7.356197 1.377481 6.858898 6.534018 19 C 8.234066 10.375682 6.482780 1.162331 9.088839 20 C 5.617019 7.854541 2.461083 5.390125 6.837874 21 C 6.532489 8.786123 3.730599 4.829831 7.710069 22 C 7.256504 9.507044 4.874953 3.508159 8.325479 23 C 7.178983 9.386473 5.085958 2.591288 8.153332 24 C 6.353592 8.517302 4.248167 3.509500 7.328894 25 C 5.520161 7.712406 2.867505 4.831651 6.629997 26 C 4.026894 4.366232 4.423736 11.341227 4.654987 27 C 4.401365 4.470752 5.181132 11.509709 4.777737 28 C 5.487561 5.048502 6.530434 12.823736 5.627072 29 C 6.179152 5.509483 7.204390 13.913096 6.302359 30 C 5.919160 5.420658 6.684939 13.783883 6.209289 31 C 4.911712 4.869176 5.359637 12.563988 5.435415 32 H 2.099964 2.150013 6.343740 9.637438 1.081812 33 H 3.230455 2.148390 6.153129 12.272726 3.145201 34 H 3.239203 5.016515 1.915226 8.159878 4.374940 35 H 5.082500 6.127469 3.320758 10.942016 6.139298 36 H 6.885773 8.919592 3.349169 7.712392 8.186269 37 H 6.903030 9.112933 4.071766 5.633644 8.106113 38 H 8.089212 10.321477 5.833797 3.489793 9.127104 39 H 6.612101 8.660270 4.888195 3.492683 7.465557 40 H 5.106321 7.190745 2.519940 5.646308 6.192256 41 H 4.190403 4.534429 4.924463 10.702244 4.578456 42 H 7.126991 6.235599 8.277836 14.915007 7.128081 43 H 6.715603 6.093721 7.445779 14.696236 6.979257 44 H 3.257742 3.958138 4.082525 10.968934 4.115929 45 H 2.515383 4.185040 2.759195 9.212350 3.745356 46 H 5.631207 6.950425 2.986334 9.629687 6.655981 47 H 6.631672 7.912926 3.468296 10.537649 7.735493 48 H 6.078904 6.931773 4.176433 11.319067 6.977634 11 12 13 14 15 11 C 0.000000 12 C 2.521871 0.000000 13 C 3.376540 1.552397 0.000000 14 C 4.787702 2.542295 1.564006 0.000000 15 C 5.880985 3.914509 2.559521 1.532902 0.000000 16 C 5.443591 2.965456 2.519293 1.503169 2.479273 17 C 7.205460 4.782395 4.812478 3.912269 4.669824 18 C 6.664825 4.379519 4.265426 3.667799 4.343456 19 C 10.365982 8.961025 8.922404 8.914773 9.256528 20 C 7.379210 5.359543 5.278034 4.930212 5.474257 21 C 8.372942 6.405188 6.524654 6.142685 6.763634 22 C 9.251396 7.484128 7.590639 7.340285 7.878861 23 C 9.248098 7.672084 7.623007 7.538119 7.927633 24 C 8.357977 6.825596 6.590676 6.593847 6.867443 25 C 7.380996 5.626825 5.335142 5.232168 5.557866 26 C 3.298513 2.514215 1.523577 2.534635 2.995326 27 C 3.715541 3.581479 2.532379 3.619859 3.661987 28 C 4.379193 4.721706 3.806811 4.767106 4.655394 29 C 4.687714 5.080768 4.350507 5.121816 5.094901 30 C 4.358261 4.392346 3.848281 4.420287 4.636208 31 C 3.667637 3.108357 2.562043 3.123455 3.614981 32 H 3.129842 4.455190 5.212030 6.625421 7.624773 33 H 1.081178 2.857385 3.579656 4.861536 5.901360 34 H 4.378962 2.657120 1.921961 2.475973 3.068860 35 H 4.904644 2.737497 2.167647 1.093602 2.154212 36 H 8.124712 5.740392 5.871776 4.948579 5.669385 37 H 8.619702 6.560825 6.817926 6.309392 7.041055 38 H 10.091691 8.347260 8.553591 8.271849 8.857520 39 H 8.604011 7.281108 6.931216 7.069759 7.210105 40 H 6.826517 5.136081 4.615963 4.607002 4.786428 41 H 4.003453 3.821817 2.723782 3.860114 3.813780 42 H 5.520011 6.128683 5.434352 6.172797 6.059308 43 H 5.007389 5.073219 4.697539 5.095315 5.349519 44 H 2.723466 1.091316 2.188169 2.813053 4.223481 45 H 3.300827 1.091453 2.176489 2.731044 4.174187 46 H 6.060769 4.218439 2.781334 2.167862 1.092443 47 H 6.834325 4.708121 3.511275 2.170684 1.092973 48 H 5.862043 4.237242 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735481 6.607680 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719644 3.026246 2.501490 3.716134 1.402242 22 C 5.975443 4.403589 3.772379 2.451177 2.423296 23 C 6.322856 5.203690 4.267625 1.428957 2.798838 24 C 5.540657 4.941973 3.762319 2.451604 2.423591 25 C 4.157490 3.762155 2.485095 3.717190 1.401621 26 C 3.860761 6.240899 5.750921 10.286361 6.758525 27 C 4.869058 7.231766 6.548128 10.520067 7.364667 28 C 6.123421 8.524277 7.900750 11.855017 8.744370 29 C 6.573608 8.983662 8.547366 12.904730 9.541986 30 C 5.868580 8.213063 7.959340 12.724440 9.089801 31 C 4.527046 6.851258 6.606909 11.483762 7.761479 32 H 6.758530 7.930712 7.043815 8.882574 7.136751 33 H 5.722539 7.619964 7.213240 11.281422 8.075556 34 H 2.430956 4.179086 3.163856 7.097580 3.775253 35 H 2.118737 4.261010 4.330079 9.797714 5.699552 36 H 3.489918 1.080586 2.214890 6.603706 2.938923 37 H 4.826185 2.738209 2.728271 4.581821 2.162382 38 H 6.863468 5.067060 4.646696 2.673227 3.406842 39 H 6.182876 5.881434 4.632026 2.674418 3.407154 40 H 3.778454 4.032855 2.685236 4.591847 2.151397 41 H 4.886262 7.128789 6.269240 9.755597 6.899045 42 H 7.638088 10.050613 9.624049 13.922547 10.612538 43 H 6.513910 8.773876 8.661447 13.618660 9.866635 44 H 3.379842 5.136000 5.003897 9.876000 6.124077 45 H 2.551911 3.918836 3.530728 8.121776 4.475399 46 H 2.763979 4.793456 4.183918 8.566041 5.079271 47 H 2.689683 4.480805 4.392785 9.428156 5.578145 48 H 3.434282 5.703984 5.399764 10.234441 6.521950 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426822 1.400862 0.000000 25 C 2.414528 2.788912 2.410298 1.385654 0.000000 26 C 8.032243 9.073192 9.026366 7.917272 6.706585 27 C 8.697550 9.605096 9.358693 8.136145 7.051332 28 C 10.080344 10.988208 10.717688 9.473457 8.413024 29 C 10.841520 11.849037 11.704906 10.515440 9.373690 30 C 10.323875 11.431265 11.449933 10.355111 9.124465 31 C 8.970076 10.101220 10.181088 9.138487 7.876138 32 H 7.917222 8.365074 8.089099 7.319512 6.812170 33 H 9.096715 10.059791 10.113528 9.206223 8.149357 34 H 5.106738 6.000206 5.844636 4.726417 3.533589 35 H 6.800751 8.070075 8.397956 7.541054 6.166346 36 H 2.928520 4.248985 5.272020 5.286246 4.290059 37 H 1.085087 2.132821 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158353 3.409018 3.873519 39 H 3.873716 3.409324 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394010 2.142933 1.084233 41 H 8.249599 9.042497 8.664807 7.390223 6.406718 42 H 11.918932 12.915459 12.742525 11.532541 10.412700 43 H 11.054209 12.213807 12.315565 11.266713 10.003451 44 H 7.090852 8.248145 8.557968 7.779325 6.543235 45 H 5.418953 6.518604 6.814158 6.092892 4.902406 46 H 6.434523 7.421080 7.300058 6.144440 4.914849 47 H 6.773555 7.929205 8.084595 7.121577 5.810539 48 H 7.826558 8.928641 8.928152 7.816274 6.534871 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395957 2.380279 2.723385 2.395500 1.384939 32 H 5.626310 5.611800 6.434423 7.199641 7.211713 33 H 3.139100 3.651136 4.059756 4.058452 3.593012 34 H 3.193686 3.609097 4.993778 5.875527 5.632161 35 H 2.761126 4.038797 4.995883 5.052050 4.099010 36 H 7.294959 8.307921 9.595263 10.023949 9.208583 37 H 8.336523 9.142939 10.512579 11.159994 10.517930 38 H 10.052521 10.629919 12.015177 12.846570 12.382702 39 H 8.139605 8.173576 9.456791 10.591374 10.572987 40 H 5.885297 6.113574 7.452938 8.462793 8.305591 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411440 3.870182 3.380227 2.164331 1.084430 44 H 2.738362 3.986807 4.924684 4.980568 4.046574 45 H 3.459716 4.486824 5.711446 6.134234 5.429872 46 H 3.321291 3.651947 4.734081 5.439959 5.222888 47 H 4.004647 4.723698 5.636632 5.958199 5.404405 48 H 2.663040 3.187351 3.924803 4.234176 3.847353 31 32 33 34 35 31 C 0.000000 32 H 6.474738 0.000000 33 H 3.096644 4.161173 0.000000 34 H 4.431782 5.006258 4.955058 0.000000 35 H 2.827929 7.117711 4.774111 3.479571 0.000000 36 H 7.848878 8.734545 8.544519 5.221370 5.204331 37 H 9.140931 8.379626 9.278431 5.636653 6.814502 38 H 11.036705 9.124243 10.903823 7.024766 8.939320 39 H 9.433597 7.367269 9.477104 5.013447 8.079081 40 H 7.116496 6.442492 7.555974 2.745169 5.623867 41 H 3.368759 5.269158 4.209915 3.169421 4.519594 42 H 3.389588 7.981363 4.825466 6.929591 6.059130 43 H 2.135596 8.002029 4.102813 6.553202 4.570974 44 H 2.802975 5.152989 2.684236 3.639716 2.561260 45 H 4.102921 4.594126 3.789910 2.552692 3.023436 46 H 4.246933 7.399132 6.235511 2.645293 3.062039 47 H 4.425975 8.583116 6.822671 3.878724 2.513591 48 H 3.064513 7.871961 5.722039 3.742022 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306243 0.000000 38 H 4.708678 2.457353 0.000000 39 H 6.300845 4.958543 4.304358 0.000000 40 H 4.762379 4.299319 4.957738 2.473261 0.000000 41 H 8.205808 8.805900 10.089066 7.325671 5.423854 42 H 11.086978 12.243174 13.918260 11.567072 9.481691 43 H 9.720080 11.164945 13.133948 11.536923 9.226435 44 H 6.026935 7.105295 9.057713 8.292728 6.097801 45 H 4.824244 5.524305 7.339408 6.662772 4.587166 46 H 5.804910 6.869984 8.446141 6.371976 4.036493 47 H 5.371501 6.958573 8.857948 7.541256 5.154881 48 H 6.700665 8.106391 9.918055 8.081850 5.697029 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953017 2.522813 0.000000 44 H 4.472757 5.980394 4.525142 0.000000 45 H 4.562841 7.193157 6.080593 1.772827 0.000000 46 H 3.490852 6.395499 6.058334 4.762405 4.401566 47 H 4.892012 6.872575 5.984580 4.908074 4.821360 48 H 3.550091 5.131428 4.545189 4.413757 4.734835 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305668 0.0724292 0.0656209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9871253845 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= 0.000024 0.000004 -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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 842. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2990 934. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 601. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2412 2235. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 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 -0.000000020 0.000000098 -0.000000232 2 9 0.000000237 0.000000690 0.000000424 3 9 0.000000114 0.000000842 0.000000178 4 8 0.000000001 0.000000143 0.000000072 5 7 0.000000438 0.000000014 0.000000437 6 7 0.000000102 -0.000000232 0.000000465 7 7 0.000000361 -0.000000033 0.000000742 8 7 -0.000000090 -0.000000138 -0.000000128 9 7 -0.000000415 -0.000001514 -0.000000767 10 6 0.000000296 -0.000000253 0.000000684 11 6 0.000000280 0.000000152 0.000000680 12 6 0.000000007 0.000000137 0.000000401 13 6 0.000000019 0.000000163 0.000000084 14 6 -0.000000010 0.000000412 -0.000000050 15 6 -0.000000081 0.000000507 -0.000000306 16 6 -0.000000102 0.000000115 -0.000000087 17 6 -0.000000107 -0.000000334 -0.000000143 18 6 -0.000000081 -0.000000266 -0.000000478 19 6 -0.000000346 -0.000001319 -0.000000653 20 6 -0.000000192 -0.000000601 -0.000000416 21 6 -0.000000210 -0.000000831 -0.000000327 22 6 -0.000000375 -0.000001028 -0.000000474 23 6 -0.000000284 -0.000001069 -0.000000674 24 6 -0.000000254 -0.000000832 -0.000000566 25 6 -0.000000268 -0.000000571 -0.000000482 26 6 0.000000071 0.000000547 0.000000233 27 6 0.000000078 0.000000598 0.000000151 28 6 0.000000190 0.000000791 0.000000238 29 6 0.000000177 0.000001016 0.000000371 30 6 0.000000232 0.000000980 0.000000402 31 6 0.000000223 0.000000698 0.000000402 32 1 0.000000293 -0.000000434 0.000000652 33 1 0.000000383 0.000000290 0.000000764 34 1 -0.000000042 -0.000000007 -0.000000157 35 1 0.000000036 0.000000441 0.000000068 36 1 -0.000000191 -0.000000375 -0.000000297 37 1 -0.000000202 -0.000000835 -0.000000336 38 1 -0.000000297 -0.000001248 -0.000000514 39 1 -0.000000327 -0.000000821 -0.000000655 40 1 -0.000000220 -0.000000400 -0.000000453 41 1 0.000000047 0.000000418 0.000000026 42 1 0.000000242 0.000001190 0.000000424 43 1 0.000000302 0.000001108 0.000000533 44 1 0.000000223 0.000000230 0.000000489 45 1 0.000000171 -0.000000117 0.000000252 46 1 -0.000000173 0.000000397 -0.000000383 47 1 -0.000000159 0.000000571 -0.000000387 48 1 -0.000000075 0.000000715 -0.000000209 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001514 RMS 0.000000480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000113 RMS 0.000000029 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= 7.73D-12 DEPred=-9.53D-12 R=-8.11D-01 Trust test=-8.11D-01 RLast= 6.69D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 ITU= -1 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00208 0.00314 0.00342 0.00420 0.00693 Eigenvalues --- 0.00849 0.00956 0.01331 0.01483 0.01655 Eigenvalues --- 0.01805 0.01915 0.02037 0.02072 0.02078 Eigenvalues --- 0.02139 0.02150 0.02169 0.02184 0.02194 Eigenvalues --- 0.02203 0.02211 0.02219 0.02236 0.02242 Eigenvalues --- 0.02261 0.02269 0.02286 0.02295 0.02405 Eigenvalues --- 0.02449 0.02500 0.03199 0.04546 0.04780 Eigenvalues --- 0.04888 0.05064 0.05448 0.05546 0.05598 Eigenvalues --- 0.05845 0.05929 0.06537 0.06701 0.07449 Eigenvalues --- 0.07472 0.08510 0.08659 0.09840 0.12720 Eigenvalues --- 0.14921 0.15364 0.15819 0.15903 0.15961 Eigenvalues --- 0.15993 0.16001 0.16002 0.16010 0.16019 Eigenvalues --- 0.16028 0.16098 0.16137 0.16943 0.18126 Eigenvalues --- 0.19091 0.19489 0.20764 0.21668 0.22109 Eigenvalues --- 0.22191 0.22859 0.23070 0.23505 0.23795 Eigenvalues --- 0.24234 0.24562 0.24804 0.24900 0.25010 Eigenvalues --- 0.25114 0.25378 0.25755 0.26233 0.26706 Eigenvalues --- 0.27493 0.28591 0.29548 0.29970 0.30756 Eigenvalues --- 0.32719 0.33564 0.34462 0.34500 0.34552 Eigenvalues --- 0.34685 0.34731 0.34786 0.35066 0.35349 Eigenvalues --- 0.35419 0.35446 0.35482 0.35496 0.35556 Eigenvalues --- 0.35679 0.35915 0.35996 0.36440 0.37006 Eigenvalues --- 0.39749 0.40964 0.41539 0.42242 0.42531 Eigenvalues --- 0.42975 0.44035 0.45490 0.45689 0.46795 Eigenvalues --- 0.46915 0.46964 0.47452 0.47718 0.47839 Eigenvalues --- 0.48076 0.48761 0.49269 0.51544 0.51823 Eigenvalues --- 0.52971 0.54203 0.54352 0.56791 0.59576 Eigenvalues --- 0.62415 0.68012 1.26607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-1.63314879D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08477193D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001540 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 -0.00000 0.00000 -0.00000 -0.00000 3.27903 R2 3.23777 0.00000 0.00000 0.00000 0.00000 3.23777 R3 2.55707 -0.00000 0.00000 -0.00000 -0.00000 2.55707 R4 2.53667 -0.00000 0.00000 -0.00000 -0.00000 2.53667 R5 2.64916 -0.00000 0.00000 0.00000 0.00000 2.64916 R6 1.84578 -0.00000 0.00000 -0.00000 -0.00000 1.84578 R7 2.54818 -0.00000 0.00000 -0.00000 -0.00000 2.54818 R8 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R9 2.72919 0.00000 0.00000 0.00000 0.00000 2.72919 R10 2.49586 0.00000 0.00000 0.00000 0.00000 2.49586 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49618 0.00000 0.00000 0.00000 0.00000 2.49618 R13 2.46433 0.00000 0.00000 0.00000 0.00000 2.46433 R14 2.60306 -0.00000 0.00000 -0.00000 -0.00000 2.60306 R15 2.19649 0.00000 0.00000 0.00000 0.00000 2.19649 R16 2.04433 0.00000 0.00000 0.00000 0.00000 2.04433 R17 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R18 2.93360 0.00000 0.00000 0.00000 0.00000 2.93360 R19 2.06229 -0.00000 0.00000 -0.00000 -0.00000 2.06229 R20 2.06255 -0.00000 0.00000 -0.00000 -0.00000 2.06255 R21 2.95554 -0.00000 0.00000 -0.00000 -0.00000 2.95554 R22 2.87914 -0.00000 0.00000 -0.00000 -0.00000 2.87914 R23 2.89676 0.00000 0.00000 0.00000 0.00000 2.89676 R24 2.84058 -0.00000 0.00000 0.00000 0.00000 2.84058 R25 2.06661 -0.00000 0.00000 0.00000 0.00000 2.06661 R26 2.06442 -0.00000 0.00000 0.00000 0.00000 2.06442 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06500 -0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59094 0.00000 0.00000 0.00000 0.00000 2.59095 R30 2.04201 0.00000 0.00000 -0.00000 -0.00000 2.04201 R31 2.77577 0.00000 0.00000 0.00000 0.00000 2.77577 R32 2.70034 0.00000 0.00000 -0.00000 -0.00000 2.70034 R33 2.64985 0.00000 0.00000 0.00000 0.00000 2.64985 R34 2.64868 0.00000 0.00000 -0.00000 -0.00000 2.64868 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05052 0.00000 0.00000 -0.00000 -0.00000 2.05052 R37 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R38 2.04967 0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64725 0.00000 0.00000 -0.00000 -0.00000 2.64725 R40 2.61851 0.00000 0.00000 0.00000 0.00000 2.61851 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 2.63625 0.00000 0.00000 0.00000 0.00000 2.63625 R44 2.63798 -0.00000 0.00000 -0.00000 -0.00000 2.63798 R45 2.61936 -0.00000 0.00000 -0.00000 -0.00000 2.61936 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61876 0.00000 0.00000 0.00000 0.00000 2.61876 R48 2.62818 -0.00000 0.00000 -0.00000 -0.00000 2.62818 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61715 0.00000 0.00000 0.00000 0.00000 2.61715 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56465 -0.00000 0.00000 0.00000 0.00000 1.56465 A2 1.85758 -0.00000 0.00000 -0.00000 -0.00000 1.85758 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.11036 -0.00000 0.00000 -0.00000 -0.00000 2.11036 A5 2.25826 0.00000 0.00000 0.00000 0.00000 2.25826 A6 1.78747 0.00000 0.00000 0.00000 0.00000 1.78747 A7 1.78454 -0.00000 0.00000 0.00000 0.00000 1.78454 A8 1.96018 -0.00000 0.00000 0.00000 0.00000 1.96018 A9 2.01053 -0.00000 0.00000 -0.00000 -0.00000 2.01053 A10 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A11 2.15121 0.00000 0.00000 0.00000 0.00000 2.15121 A12 1.92827 -0.00000 0.00000 -0.00000 -0.00000 1.92827 A13 2.14580 0.00000 0.00000 0.00000 0.00000 2.14580 A14 2.20906 0.00000 0.00000 0.00000 0.00000 2.20906 A15 1.96613 -0.00000 0.00000 -0.00000 -0.00000 1.96613 A16 1.90001 0.00000 0.00000 0.00000 0.00000 1.90001 A17 1.85811 0.00000 0.00000 -0.00000 -0.00000 1.85811 A18 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A19 1.91261 0.00000 0.00000 -0.00000 -0.00000 1.91261 A20 1.89580 0.00000 0.00000 0.00000 0.00000 1.89580 A21 1.91772 -0.00000 0.00000 -0.00000 -0.00000 1.91772 A22 1.92664 -0.00000 0.00000 0.00000 0.00000 1.92664 A23 1.87161 0.00000 0.00000 0.00000 0.00000 1.87161 A24 1.90814 0.00000 0.00000 0.00000 0.00000 1.90814 A25 1.91361 -0.00000 0.00000 0.00000 0.00000 1.91361 A26 1.92589 -0.00000 0.00000 -0.00000 -0.00000 1.92589 A27 1.94557 -0.00000 0.00000 0.00000 0.00000 1.94557 A28 1.92735 0.00000 0.00000 0.00000 0.00000 1.92735 A29 1.88481 0.00000 0.00000 0.00000 0.00000 1.88481 A30 1.91094 -0.00000 0.00000 -0.00000 -0.00000 1.91094 A31 1.90346 -0.00000 0.00000 -0.00000 -0.00000 1.90346 A32 1.89059 0.00000 0.00000 -0.00000 -0.00000 1.89059 A33 1.92333 0.00000 0.00000 0.00000 0.00000 1.92333 A34 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A35 1.93064 -0.00000 0.00000 0.00000 0.00000 1.93064 A36 1.89681 -0.00000 0.00000 -0.00000 -0.00000 1.89681 A37 1.89567 0.00000 0.00000 0.00000 0.00000 1.89567 A38 1.88984 0.00000 0.00000 -0.00000 -0.00000 1.88984 A39 1.98237 0.00000 0.00000 0.00000 0.00000 1.98237 A40 2.14282 -0.00000 0.00000 -0.00000 -0.00000 2.14282 A41 2.15772 0.00000 0.00000 0.00000 0.00000 2.15772 A42 1.92753 -0.00000 0.00000 -0.00000 -0.00000 1.92753 A43 2.10675 -0.00000 0.00000 -0.00000 -0.00000 2.10674 A44 2.24865 0.00000 0.00000 0.00000 0.00000 2.24865 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08828 0.00000 0.00000 0.00000 0.00000 2.08828 A47 2.20485 -0.00000 0.00000 -0.00000 -0.00000 2.20485 A48 2.11523 0.00000 0.00000 0.00000 0.00000 2.11523 A49 2.09293 -0.00000 0.00000 0.00000 0.00000 2.09293 A50 2.07503 0.00000 0.00000 -0.00000 -0.00000 2.07503 A51 2.10856 -0.00000 0.00000 0.00000 0.00000 2.10856 A52 2.09844 0.00000 0.00000 0.00000 0.00000 2.09844 A53 2.07604 -0.00000 0.00000 -0.00000 -0.00000 2.07604 A54 2.09029 -0.00000 0.00000 0.00000 0.00000 2.09029 A55 2.09989 0.00000 0.00000 -0.00000 -0.00000 2.09989 A56 2.09297 0.00000 0.00000 -0.00000 -0.00000 2.09297 A57 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09377 A58 2.09562 0.00000 0.00000 0.00000 0.00000 2.09562 A59 2.09378 0.00000 0.00000 -0.00000 -0.00000 2.09378 A60 2.09023 -0.00000 0.00000 -0.00000 -0.00000 2.09023 A61 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A62 2.09994 -0.00000 0.00000 -0.00000 -0.00000 2.09994 A63 2.10844 0.00000 0.00000 0.00000 0.00000 2.10844 A64 2.08255 -0.00000 0.00000 0.00000 0.00000 2.08255 A65 2.09216 -0.00000 0.00000 -0.00000 -0.00000 2.09216 A66 2.09985 0.00000 0.00000 0.00000 0.00000 2.09985 A67 2.14042 -0.00000 0.00000 -0.00000 -0.00000 2.14042 A68 2.04281 0.00000 0.00000 0.00000 0.00000 2.04281 A69 2.09460 0.00000 0.00000 0.00000 0.00000 2.09460 A70 2.08652 0.00000 0.00000 0.00000 0.00000 2.08652 A71 2.10207 -0.00000 0.00000 -0.00000 -0.00000 2.10207 A72 2.07032 0.00000 0.00000 -0.00000 -0.00000 2.07032 A73 2.07625 0.00000 0.00000 0.00000 0.00000 2.07626 A74 2.13661 -0.00000 0.00000 -0.00000 -0.00000 2.13661 A75 2.06268 0.00000 0.00000 0.00000 0.00000 2.06268 A76 2.10028 0.00000 0.00000 0.00000 0.00000 2.10028 A77 2.12022 -0.00000 0.00000 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-0.00000 0.00106 D121 3.13842 -0.00000 0.00000 0.00000 0.00000 3.13842 D122 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D123 -0.00389 -0.00000 0.00000 0.00000 0.00000 -0.00389 D124 3.14058 -0.00000 0.00000 -0.00000 -0.00000 3.14058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000091 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-5.877183D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963929 7.975235 6.692538 2 9 0 -2.001261 10.812195 2.800646 3 9 0 2.380789 9.369810 -0.041611 4 8 0 1.081695 8.427956 4.472777 5 7 0 1.113062 11.199952 5.092889 6 7 0 2.115475 10.928005 5.952829 7 7 0 2.702494 12.609292 4.559574 8 7 0 -0.488441 7.381189 6.490049 9 7 0 3.763519 4.213864 11.973992 10 6 0 3.041953 11.797874 5.593178 11 6 0 1.480430 12.199214 4.271080 12 6 0 -0.110828 10.433500 5.113687 13 6 0 -0.055747 9.193710 4.181044 14 6 0 -1.351871 8.340594 4.376922 15 6 0 -1.362351 7.116077 3.454841 16 6 0 -1.474213 7.892842 5.806631 17 6 0 -2.183560 7.277738 8.049044 18 6 0 -0.863940 7.032998 7.768804 19 6 0 2.979739 4.694531 11.262892 20 6 0 0.123598 6.439555 8.679949 21 6 0 -0.114774 6.363649 10.059695 22 6 0 0.815692 5.790160 10.909670 23 6 0 2.015252 5.284743 10.389202 24 6 0 2.268878 5.362435 9.013683 25 6 0 1.328764 5.935266 8.172202 26 6 0 0.065414 9.648017 2.731833 27 6 0 1.181926 9.294128 1.974003 28 6 0 1.294465 9.726221 0.661787 29 6 0 0.328217 10.510800 0.052515 30 6 0 -0.790363 10.871020 0.796338 31 6 0 -0.900856 10.438656 2.107409 32 1 0 3.995475 11.851802 6.101315 33 1 0 0.834195 12.593228 3.499018 34 1 0 0.907117 7.988421 5.327388 35 1 0 -2.211777 8.973383 4.140055 36 1 0 -2.733603 7.070142 8.955699 37 1 0 -1.028479 6.771452 10.479521 38 1 0 0.624278 5.738270 11.976021 39 1 0 3.197559 4.971625 8.611800 40 1 0 1.519908 5.989497 7.106330 41 1 0 1.956952 8.682329 2.418510 42 1 0 0.450734 10.829926 -0.976325 43 1 0 -1.578965 11.482782 0.372261 44 1 0 -0.940221 11.085498 4.834443 45 1 0 -0.254944 10.108841 6.145722 46 1 0 -0.479322 6.499205 3.636942 47 1 0 -2.254902 6.511470 3.634827 48 1 0 -1.362592 7.423914 2.406346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911405 0.000000 3 F 8.709742 5.418604 0.000000 4 O 4.636741 4.240901 4.791079 0.000000 5 N 5.438707 3.886353 5.596395 2.840683 0.000000 6 N 5.921686 5.186250 6.199328 3.083747 1.348438 7 N 7.624459 5.333732 5.636368 4.485320 2.190196 8 N 2.553808 5.260429 7.406056 2.762323 4.370333 9 N 9.343459 12.685462 13.148020 9.012157 10.157752 10 C 7.203595 5.848402 6.171181 4.056385 2.080486 11 C 6.592252 4.025937 5.235979 3.797639 1.344936 12 C 4.083629 3.011197 5.823804 2.419728 1.444226 13 C 4.031105 2.882710 4.878374 1.401878 2.494510 14 C 2.845048 3.002527 5.874987 2.437019 3.842451 15 C 3.712936 3.807554 5.596033 2.954756 5.048654 16 C 1.735187 4.223310 7.158520 2.932265 4.259155 17 C 1.713355 6.330189 9.522013 4.977406 5.915263 18 C 2.540889 6.344953 8.774482 4.073720 5.332220 19 C 8.184030 11.569174 12.247806 7.977888 9.158271 20 C 3.980067 7.628971 9.473484 4.750998 6.042136 21 C 4.696024 8.720217 10.830568 6.075076 7.040353 22 C 6.069949 9.945468 11.627294 6.961487 7.949164 23 C 6.759906 10.211332 11.208178 6.764274 7.990906 24 C 6.292592 9.302462 9.903026 5.605948 7.126370 25 C 4.977761 7.982927 8.964908 4.467694 6.102919 26 C 5.259497 2.373014 3.623582 2.356324 3.013413 27 C 6.418112 3.622230 2.346423 2.646540 3.655729 28 C 7.587479 4.076257 1.342347 4.031676 4.673270 29 C 7.833086 3.615181 2.350270 4.944157 5.147454 30 C 6.919186 2.342432 3.607214 4.794723 4.710793 31 C 5.598939 1.353145 4.065700 3.683530 3.680832 32 H 7.988155 6.923586 6.819314 4.781734 3.122521 33 H 6.778656 3.420470 5.031743 4.284735 2.135278 34 H 4.104730 4.776692 5.736383 0.976743 3.226659 35 H 2.842042 2.284636 6.223756 3.354870 4.113399 36 H 2.448293 7.240439 10.601748 6.041253 6.839113 37 H 4.419989 8.731497 11.360845 6.578587 7.294767 38 H 6.767159 10.808593 12.676628 7.983878 8.800363 39 H 7.118228 9.742151 9.741287 5.792635 7.451169 40 H 4.921298 7.361790 7.953658 3.615758 5.600741 41 H 6.556094 4.511077 2.589298 2.247397 3.768670 42 H 8.866829 4.503122 2.594368 5.988346 6.116450 43 H 7.359818 2.554423 4.507282 5.764140 5.441629 44 H 4.149897 2.310158 6.143989 3.358791 2.072647 45 H 3.491401 3.838471 6.765822 2.722264 2.042161 46 H 4.205782 4.649471 5.472875 2.618296 5.172281 47 H 3.463369 4.388215 6.570839 3.938014 5.954073 48 H 4.608653 3.470421 4.877694 3.354516 5.254031 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432706 6.421982 0.000000 9 N 9.167886 11.250892 7.627893 0.000000 10 C 1.320751 1.357191 5.724959 9.937437 0.000000 11 C 2.201712 1.320922 5.658059 11.327540 2.085035 12 C 2.430045 3.599430 3.369505 10.037839 3.468639 13 C 3.295634 4.406515 2.967146 10.005783 4.286203 14 C 4.604418 5.890078 2.476140 10.045525 5.721691 15 C 5.732889 6.922342 3.169620 10.357284 6.774187 16 C 4.703132 6.422222 1.304069 8.888479 5.974161 17 C 6.016666 8.029657 2.305341 7.756307 7.332728 18 C 5.229317 7.356199 1.377481 6.858899 6.534018 19 C 8.234071 10.375682 6.482781 1.162331 9.088840 20 C 5.617022 7.854543 2.461083 5.390125 6.837875 21 C 6.532511 8.786147 3.730602 4.829831 7.710091 22 C 7.256525 9.507066 4.874955 3.508159 8.325500 23 C 7.178987 9.386473 5.085958 2.591288 8.153333 24 C 6.353576 8.517280 4.248165 3.509500 7.328873 25 C 5.520143 7.712382 2.867503 4.831652 6.629974 26 C 4.026902 4.366232 4.423737 11.341230 4.654994 27 C 4.401377 4.470752 5.181131 11.509712 4.777747 28 C 5.487574 5.048504 6.530434 12.823739 5.627084 29 C 6.179163 5.509487 7.204390 13.913099 6.302370 30 C 5.919167 5.420663 6.684939 13.783886 6.209298 31 C 4.911718 4.869179 5.359638 12.563992 5.435421 32 H 2.099964 2.150013 6.343737 9.637439 1.081812 33 H 3.230455 2.148390 6.153127 12.272728 3.145201 34 H 3.239206 5.016509 1.915226 8.159881 4.374940 35 H 5.082500 6.127470 3.320759 10.942018 6.139299 36 H 6.885775 8.919599 3.349169 7.712394 8.186272 37 H 6.903066 9.112975 4.071770 5.633644 8.106151 38 H 8.089243 10.321512 5.833800 3.489793 9.127138 39 H 6.612072 8.660230 4.888192 3.492684 7.465519 40 H 5.106282 7.190699 2.519935 5.646308 6.192212 41 H 4.190417 4.534427 4.924463 10.702247 4.578467 42 H 7.127002 6.235604 8.277836 14.915010 7.128093 43 H 6.715609 6.093727 7.445779 14.696240 6.979265 44 H 3.257740 3.958140 4.082528 10.968941 4.115929 45 H 2.515378 4.185040 2.759196 9.212357 3.745353 46 H 5.631214 6.950422 2.986335 9.629687 6.655984 47 H 6.631674 7.912924 3.468297 10.537649 7.735494 48 H 6.078910 6.931772 4.176433 11.319068 6.977639 11 12 13 14 15 11 C 0.000000 12 C 2.521871 0.000000 13 C 3.376536 1.552397 0.000000 14 C 4.787701 2.542295 1.564006 0.000000 15 C 5.880981 3.914509 2.559521 1.532902 0.000000 16 C 5.443590 2.965457 2.519293 1.503169 2.479273 17 C 7.205468 4.782402 4.812480 3.912269 4.669820 18 C 6.664828 4.379525 4.265428 3.667799 4.343455 19 C 10.365985 8.961032 8.922408 8.914775 9.256528 20 C 7.379213 5.359549 5.278037 4.930212 5.474256 21 C 8.372966 6.405208 6.524666 6.142689 6.763630 22 C 9.251417 7.484147 7.590650 7.340288 7.878858 23 C 9.248101 7.672091 7.623011 7.538121 7.927633 24 C 8.357960 6.825589 6.590672 6.593846 6.867446 25 C 7.380976 5.626815 5.335136 5.232166 5.557870 26 C 3.298509 2.514215 1.523577 2.534634 2.995325 27 C 3.715534 3.581480 2.532380 3.619858 3.661985 28 C 4.379187 4.721707 3.806811 4.767105 4.655392 29 C 4.687711 5.080768 4.350507 5.121815 5.094899 30 C 4.358260 4.392346 3.848281 4.420286 4.636206 31 C 3.667637 3.108357 2.562043 3.123455 3.614981 32 H 3.129842 4.455190 5.212034 6.625423 7.624777 33 H 1.081178 2.857385 3.579648 4.861532 5.901352 34 H 4.378955 2.657120 1.921960 2.475972 3.068861 35 H 4.904645 2.737496 2.167646 1.093602 2.154212 36 H 8.124722 5.740399 5.871779 4.948578 5.669381 37 H 8.619743 6.560858 6.817944 6.309398 7.041049 38 H 10.091725 8.347286 8.553606 8.271853 8.857515 39 H 8.603978 7.281092 6.931205 7.069757 7.210110 40 H 6.826476 5.136057 4.615947 4.606999 4.786436 41 H 4.003444 3.821818 2.723783 3.860113 3.813778 42 H 5.520008 6.128683 5.434352 6.172796 6.059305 43 H 5.007391 5.073218 4.697539 5.095315 5.349517 44 H 2.723471 1.091316 2.188170 2.813055 4.223482 45 H 3.300828 1.091452 2.176489 2.731043 4.174186 46 H 6.060764 4.218441 2.781335 2.167862 1.092443 47 H 6.834322 4.708121 3.511275 2.170683 1.092973 48 H 5.862039 4.237242 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735482 6.607681 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719646 3.026244 2.501491 3.716134 1.402242 22 C 5.975445 4.403587 3.772379 2.451177 2.423296 23 C 6.322857 5.203691 4.267626 1.428957 2.798839 24 C 5.540657 4.941975 3.762320 2.451604 2.423591 25 C 4.157489 3.762157 2.485095 3.717191 1.401621 26 C 3.860761 6.240901 5.750922 10.286364 6.758528 27 C 4.869057 7.231766 6.548129 10.520070 7.364669 28 C 6.123421 8.524277 7.900751 11.855020 8.744371 29 C 6.573608 8.983663 8.547367 12.904733 9.541988 30 C 5.868580 8.213064 7.959341 12.724443 9.089803 31 C 4.527047 6.851259 6.606911 11.483766 7.761481 32 H 6.758528 7.930712 7.043813 8.882574 7.136750 33 H 5.722539 7.619975 7.213245 11.281424 8.075561 34 H 2.430955 4.179087 3.163857 7.097583 3.775255 35 H 2.118737 4.261010 4.330079 9.797715 5.699552 36 H 3.489918 1.080586 2.214891 6.603708 2.938924 37 H 4.826189 2.738204 2.728272 4.581820 2.162382 38 H 6.863470 5.067057 4.646696 2.673227 3.406842 39 H 6.182875 5.881436 4.632027 2.674419 3.407154 40 H 3.778452 4.032859 2.685237 4.591847 2.151397 41 H 4.886261 7.128789 6.269240 9.755600 6.899046 42 H 7.638087 10.050613 9.624049 13.922550 10.612540 43 H 6.513910 8.773878 8.661449 13.618663 9.866638 44 H 3.379845 5.136009 5.003904 9.876006 6.124084 45 H 2.551912 3.918844 3.530734 8.121783 4.475406 46 H 2.763979 4.793452 4.183915 8.566041 5.079270 47 H 2.689683 4.480799 4.392782 9.428155 5.578143 48 H 3.434282 5.703981 5.399762 10.234442 6.521949 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426822 1.400862 0.000000 25 C 2.414528 2.788911 2.410298 1.385655 0.000000 26 C 8.032254 9.073202 9.026369 7.917267 6.706578 27 C 8.697560 9.605105 9.358695 8.136140 7.051325 28 C 10.080353 10.988217 10.717690 9.473452 8.413017 29 C 10.841529 11.849046 11.704908 10.515435 9.373683 30 C 10.323885 11.431274 11.449935 10.355107 9.124459 31 C 8.970087 10.101230 10.181091 9.138483 7.876132 32 H 7.917243 8.365094 8.089099 7.319489 6.812145 33 H 9.096740 10.059813 10.113530 9.206206 8.149338 34 H 5.106748 6.000215 5.844639 4.726412 3.533582 35 H 6.800755 8.070078 8.397957 7.541052 6.166344 36 H 2.928516 4.248983 5.272022 5.286250 4.290063 37 H 1.085087 2.132821 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158354 3.409018 3.873519 39 H 3.873716 3.409324 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394009 2.142933 1.084233 41 H 8.249608 9.042506 8.664810 7.390217 6.406711 42 H 11.918942 12.915468 12.742527 11.532536 10.412694 43 H 11.054219 12.213816 12.315568 11.266709 10.003445 44 H 7.090873 8.248164 8.557975 7.779320 6.543227 45 H 5.418975 6.518624 6.814165 6.092885 4.902396 46 H 6.434518 7.421076 7.300057 6.144444 4.914854 47 H 6.773545 7.929197 8.084594 7.121584 5.810546 48 H 7.826555 8.928639 8.928152 7.816277 6.534874 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395957 2.380279 2.723385 2.395500 1.384939 32 H 5.626319 5.611815 6.434440 7.199657 7.211724 33 H 3.139087 3.651117 4.059737 4.058436 3.593003 34 H 3.193686 3.609097 4.993778 5.875526 5.632160 35 H 2.761126 4.038797 4.995883 5.052050 4.099011 36 H 7.294960 8.307921 9.595263 10.023949 9.208584 37 H 8.336540 9.142955 10.512594 11.160010 10.517947 38 H 10.052535 10.629932 12.015190 12.846583 12.382716 39 H 8.139594 8.173564 9.456779 10.591363 10.572977 40 H 5.885282 6.113558 7.452923 8.462778 8.305577 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411440 3.870182 3.380227 2.164331 1.084429 44 H 2.738362 3.986807 4.924685 4.980568 4.046573 45 H 3.459715 4.486824 5.711446 6.134234 5.429871 46 H 3.321291 3.651946 4.734079 5.439958 5.222887 47 H 4.004646 4.723696 5.636630 5.958197 5.404403 48 H 2.663039 3.187349 3.924800 4.234173 3.847351 31 32 33 34 35 31 C 0.000000 32 H 6.474746 0.000000 33 H 3.096637 4.161173 0.000000 34 H 4.431781 5.006259 4.955048 0.000000 35 H 2.827930 7.117711 4.774112 3.479570 0.000000 36 H 7.848880 8.734545 8.544532 5.221371 5.204330 37 H 9.140949 8.379663 9.278473 5.636668 6.814509 38 H 11.036719 9.124276 10.903857 7.024778 8.939325 39 H 9.433586 7.367228 9.477071 5.013437 8.079077 40 H 7.116482 6.442445 7.555935 2.745149 5.623863 41 H 3.368759 5.269174 4.209895 3.169421 4.519594 42 H 3.389588 7.981380 4.825451 6.929591 6.059130 43 H 2.135596 8.002039 4.102809 6.553201 4.570974 44 H 2.802975 5.152988 2.684243 3.639716 2.561261 45 H 4.102920 4.594121 3.789914 2.552692 3.023435 46 H 4.246933 7.399138 6.235501 2.645295 3.062039 47 H 4.425973 8.583119 6.822664 3.878725 2.513590 48 H 3.064512 7.871968 5.722029 3.742023 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306231 0.000000 38 H 4.708673 2.457352 0.000000 39 H 6.300851 4.958543 4.304358 0.000000 40 H 4.762386 4.299319 4.957738 2.473261 0.000000 41 H 8.205808 8.805916 10.089079 7.325659 5.423837 42 H 11.086978 12.243190 13.918274 11.567061 9.481677 43 H 9.720082 11.164962 13.133962 11.536913 9.226423 44 H 6.026944 7.105328 9.057739 8.292713 6.097780 45 H 4.824252 5.524341 7.339435 6.662755 4.587140 46 H 5.804905 6.869976 8.446135 6.371983 4.036505 47 H 5.371494 6.958559 8.857936 7.541267 5.154898 48 H 6.700661 8.106387 9.918051 8.081854 5.697035 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953017 2.522812 0.000000 44 H 4.472758 5.980393 4.525141 0.000000 45 H 4.562842 7.193157 6.080592 1.772827 0.000000 46 H 3.490851 6.395497 6.058333 4.762407 4.401567 47 H 4.892011 6.872572 5.984578 4.908075 4.821359 48 H 3.550089 5.131425 4.545187 4.413757 4.734834 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305668 0.0724291 0.0656209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9869408417 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= -0.000020 -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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1536. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 1351 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1536. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3638 725. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 A.U. after 3 cycles NFock= 3 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 -0.000000014 0.000000009 -0.000000032 2 9 0.000000201 0.000000697 0.000000408 3 9 0.000000096 0.000000860 0.000000185 4 8 0.000000046 0.000000139 -0.000000131 5 7 0.000000050 0.000000038 0.000000454 6 7 0.000000301 -0.000000307 0.000000536 7 7 0.000000276 -0.000000080 0.000000819 8 7 0.000000031 -0.000000185 -0.000000215 9 7 -0.000000435 -0.000001496 -0.000000793 10 6 0.000000305 -0.000000193 0.000000548 11 6 0.000000453 0.000000141 0.000000717 12 6 0.000000230 0.000000062 0.000000304 13 6 0.000000114 0.000000350 0.000000158 14 6 0.000000034 0.000000287 -0.000000086 15 6 -0.000000117 0.000000519 -0.000000254 16 6 -0.000000249 0.000000148 -0.000000218 17 6 -0.000000087 -0.000000231 -0.000000357 18 6 -0.000000285 -0.000000368 -0.000000038 19 6 -0.000000256 -0.000001380 -0.000000591 20 6 -0.000000209 -0.000000559 -0.000000391 21 6 -0.000000229 -0.000000793 -0.000000514 22 6 -0.000000319 -0.000001018 -0.000000501 23 6 -0.000000381 -0.000001031 -0.000000583 24 6 -0.000000315 -0.000000824 -0.000000683 25 6 -0.000000286 -0.000000583 -0.000000449 26 6 0.000000132 0.000000513 0.000000216 27 6 0.000000147 0.000000554 0.000000111 28 6 0.000000102 0.000000834 0.000000209 29 6 0.000000241 0.000000995 0.000000391 30 6 0.000000268 0.000000951 0.000000414 31 6 0.000000119 0.000000782 0.000000293 32 1 0.000000264 -0.000000442 0.000000645 33 1 0.000000353 0.000000328 0.000000776 34 1 -0.000000075 -0.000000074 0.000000014 35 1 0.000000043 0.000000487 0.000000064 36 1 -0.000000106 -0.000000384 -0.000000337 37 1 -0.000000161 -0.000000807 -0.000000334 38 1 -0.000000269 -0.000001230 -0.000000496 39 1 -0.000000312 -0.000000859 -0.000000629 40 1 -0.000000228 -0.000000427 -0.000000478 41 1 0.000000031 0.000000428 0.000000060 42 1 0.000000248 0.000001185 0.000000446 43 1 0.000000290 0.000001109 0.000000543 44 1 0.000000212 0.000000232 0.000000456 45 1 0.000000116 -0.000000076 0.000000338 46 1 -0.000000142 0.000000414 -0.000000379 47 1 -0.000000164 0.000000559 -0.000000394 48 1 -0.000000067 0.000000727 -0.000000223 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001496 RMS 0.000000481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000147 RMS 0.000000037 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= -3.91D-11 DEPred=-5.88D-12 R= 6.65D+00 Trust test= 6.65D+00 RLast= 5.25D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= -1 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00208 0.00314 0.00342 0.00420 0.00693 Eigenvalues --- 0.00849 0.00956 0.01331 0.01483 0.01655 Eigenvalues --- 0.01805 0.01915 0.02037 0.02072 0.02078 Eigenvalues --- 0.02139 0.02150 0.02169 0.02184 0.02194 Eigenvalues --- 0.02203 0.02211 0.02219 0.02236 0.02242 Eigenvalues --- 0.02261 0.02269 0.02286 0.02295 0.02405 Eigenvalues --- 0.02449 0.02500 0.03199 0.04546 0.04780 Eigenvalues --- 0.04888 0.05064 0.05448 0.05546 0.05598 Eigenvalues --- 0.05845 0.05929 0.06537 0.06701 0.07449 Eigenvalues --- 0.07472 0.08510 0.08659 0.09840 0.12720 Eigenvalues --- 0.14921 0.15364 0.15819 0.15903 0.15961 Eigenvalues --- 0.15993 0.16001 0.16002 0.16010 0.16019 Eigenvalues --- 0.16028 0.16098 0.16137 0.16943 0.18126 Eigenvalues --- 0.19091 0.19489 0.20764 0.21668 0.22109 Eigenvalues --- 0.22191 0.22859 0.23070 0.23505 0.23795 Eigenvalues --- 0.24234 0.24562 0.24804 0.24900 0.25010 Eigenvalues --- 0.25114 0.25378 0.25755 0.26233 0.26706 Eigenvalues --- 0.27493 0.28591 0.29548 0.29970 0.30756 Eigenvalues --- 0.32719 0.33564 0.34462 0.34500 0.34552 Eigenvalues --- 0.34685 0.34731 0.34786 0.35066 0.35349 Eigenvalues --- 0.35419 0.35446 0.35482 0.35496 0.35556 Eigenvalues --- 0.35679 0.35915 0.35996 0.36440 0.37006 Eigenvalues --- 0.39749 0.40964 0.41539 0.42242 0.42531 Eigenvalues --- 0.42975 0.44035 0.45490 0.45689 0.46795 Eigenvalues --- 0.46915 0.46964 0.47452 0.47718 0.47839 Eigenvalues --- 0.48076 0.48761 0.49269 0.51544 0.51823 Eigenvalues --- 0.52971 0.54203 0.54352 0.56791 0.59576 Eigenvalues --- 0.62415 0.68012 1.26607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-2.31780289D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08477190D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001813 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 -0.00000 0.00000 0.00000 0.00000 3.27903 R2 3.23777 -0.00000 0.00000 -0.00000 -0.00000 3.23777 R3 2.55707 0.00000 0.00000 0.00000 0.00000 2.55707 R4 2.53667 -0.00000 0.00000 0.00000 0.00000 2.53667 R5 2.64916 0.00000 0.00000 -0.00000 -0.00000 2.64916 R6 1.84578 0.00000 0.00000 0.00000 0.00000 1.84578 R7 2.54818 0.00000 0.00000 0.00000 0.00000 2.54818 R8 2.54156 -0.00000 0.00000 0.00000 0.00000 2.54156 R9 2.72919 -0.00000 0.00000 -0.00000 -0.00000 2.72919 R10 2.49586 0.00000 0.00000 -0.00000 -0.00000 2.49586 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49618 -0.00000 0.00000 -0.00000 -0.00000 2.49618 R13 2.46433 0.00000 0.00000 0.00000 0.00000 2.46433 R14 2.60306 0.00000 0.00000 0.00000 0.00000 2.60306 R15 2.19649 -0.00000 0.00000 -0.00000 -0.00000 2.19649 R16 2.04433 -0.00000 0.00000 -0.00000 -0.00000 2.04433 R17 2.04313 -0.00000 0.00000 0.00000 0.00000 2.04313 R18 2.93360 -0.00000 0.00000 -0.00000 -0.00000 2.93360 R19 2.06229 0.00000 0.00000 0.00000 0.00000 2.06229 R20 2.06255 0.00000 0.00000 0.00000 0.00000 2.06255 R21 2.95554 0.00000 0.00000 0.00000 0.00000 2.95554 R22 2.87914 0.00000 0.00000 0.00000 0.00000 2.87914 R23 2.89676 -0.00000 0.00000 -0.00000 -0.00000 2.89676 R24 2.84058 0.00000 0.00000 -0.00000 -0.00000 2.84058 R25 2.06661 0.00000 0.00000 0.00000 0.00000 2.06661 R26 2.06442 0.00000 0.00000 0.00000 0.00000 2.06442 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59095 -0.00000 0.00000 -0.00000 -0.00000 2.59094 R30 2.04201 -0.00000 0.00000 -0.00000 -0.00000 2.04201 R31 2.77577 -0.00000 0.00000 -0.00000 -0.00000 2.77577 R32 2.70034 0.00000 0.00000 0.00000 0.00000 2.70034 R33 2.64985 -0.00000 0.00000 -0.00000 -0.00000 2.64985 R34 2.64868 -0.00000 0.00000 0.00000 0.00000 2.64868 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05052 -0.00000 0.00000 0.00000 0.00000 2.05052 R37 2.64918 0.00000 0.00000 -0.00000 -0.00000 2.64918 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64725 0.00000 0.00000 0.00000 0.00000 2.64725 R40 2.61851 0.00000 0.00000 -0.00000 -0.00000 2.61851 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 2.63625 0.00000 0.00000 0.00000 0.00000 2.63625 R44 2.63798 0.00000 0.00000 0.00000 0.00000 2.63798 R45 2.61936 -0.00000 0.00000 0.00000 0.00000 2.61936 R46 2.04628 0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61876 -0.00000 0.00000 -0.00000 -0.00000 2.61876 R48 2.62818 -0.00000 0.00000 0.00000 0.00000 2.62818 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61715 -0.00000 0.00000 -0.00000 -0.00000 2.61715 R51 2.04927 -0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56465 0.00000 0.00000 0.00000 0.00000 1.56465 A2 1.85758 -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 0.000105 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-7.773334D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963929 7.975234 6.692536 2 9 0 -2.001262 10.812191 2.800646 3 9 0 2.380798 9.369822 -0.041605 4 8 0 1.081696 8.427953 4.472777 5 7 0 1.113056 11.199951 5.092892 6 7 0 2.115477 10.927999 5.952822 7 7 0 2.702478 12.609303 4.559581 8 7 0 -0.488442 7.381182 6.490045 9 7 0 3.763519 4.213864 11.973990 10 6 0 3.041949 11.797875 5.593173 11 6 0 1.480414 12.199224 4.271091 12 6 0 -0.110831 10.433494 5.113690 13 6 0 -0.055746 9.193707 4.181044 14 6 0 -1.351870 8.340588 4.376919 15 6 0 -1.362345 7.116072 3.454836 16 6 0 -1.474214 7.892835 5.806627 17 6 0 -2.183560 7.277739 8.049043 18 6 0 -0.863940 7.032996 7.768802 19 6 0 2.979739 4.694531 11.262892 20 6 0 0.123597 6.439554 8.679947 21 6 0 -0.114760 6.363679 10.059697 22 6 0 0.815705 5.790190 10.909672 23 6 0 2.015252 5.284743 10.389201 24 6 0 2.268863 5.362404 9.013678 25 6 0 1.328750 5.935235 8.172196 26 6 0 0.065416 9.648017 2.731834 27 6 0 1.181931 9.294132 1.974006 28 6 0 1.294472 9.726229 0.661791 29 6 0 0.328223 10.510807 0.052518 30 6 0 -0.790359 10.871022 0.796340 31 6 0 -0.900855 10.438656 2.107410 32 1 0 3.995474 11.851802 6.101304 33 1 0 0.834171 12.593244 3.499039 34 1 0 0.907118 7.988417 5.327387 35 1 0 -2.211776 8.973376 4.140050 36 1 0 -2.733602 7.070145 8.955699 37 1 0 -1.028452 6.771507 10.479526 38 1 0 0.624304 5.738325 11.976027 39 1 0 3.197532 4.971570 8.611792 40 1 0 1.519882 5.989443 7.106320 41 1 0 1.956957 8.682335 2.418514 42 1 0 0.450741 10.829935 -0.976320 43 1 0 -1.578962 11.482784 0.372263 44 1 0 -0.940226 11.085490 4.834447 45 1 0 -0.254947 10.108833 6.145724 46 1 0 -0.479315 6.499202 3.636939 47 1 0 -2.254894 6.511462 3.634820 48 1 0 -1.362585 7.423910 2.406341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911401 0.000000 3 F 8.709744 5.418604 0.000000 4 O 4.636741 4.240901 4.791078 0.000000 5 N 5.438701 3.886352 5.596392 2.840687 0.000000 6 N 5.921685 5.186248 6.199312 3.083743 1.348438 7 N 7.624452 5.333727 5.636367 4.485328 2.190196 8 N 2.553808 5.260429 7.406057 2.762323 4.370335 9 N 9.343459 12.685459 13.148017 9.012154 10.157750 10 C 7.203593 5.848398 6.171166 4.056385 2.080486 11 C 6.592243 4.025933 5.235987 3.797649 1.344936 12 C 4.083622 3.011199 5.823803 2.419728 1.444225 13 C 4.031104 2.882711 4.878374 1.401878 2.494510 14 C 2.845049 3.002527 5.874988 2.437019 3.842451 15 C 3.712941 3.807555 5.596035 2.954754 5.048654 16 C 1.735187 4.223309 7.158521 2.932266 4.259155 17 C 1.713355 6.330186 9.522014 4.977405 5.915255 18 C 2.540889 6.344951 8.774483 4.073719 5.332216 19 C 8.184030 11.569172 12.247805 7.977885 9.158269 20 C 3.980067 7.628969 9.473484 4.750996 6.042133 21 C 4.696024 8.720205 10.830559 6.075064 7.040327 22 C 6.069950 9.945457 11.627285 6.961477 7.949142 23 C 6.759905 10.211329 11.208176 6.764272 7.990903 24 C 6.292590 9.302468 9.903034 5.605955 7.126388 25 C 4.977759 7.982934 8.964916 4.467704 6.102940 26 C 5.259496 2.373014 3.623582 2.356324 3.013411 27 C 6.418113 3.622230 2.346423 2.646539 3.655727 28 C 7.587480 4.076257 1.342347 4.031676 4.673268 29 C 7.833086 3.615181 2.350270 4.944157 5.147451 30 C 6.919185 2.342432 3.607214 4.794723 4.710790 31 C 5.598938 1.353145 4.065700 3.683530 3.680830 32 H 7.988155 6.923582 6.819292 4.781731 3.122521 33 H 6.778643 3.420465 5.031766 4.284750 2.135278 34 H 4.104730 4.776693 5.736383 0.976743 3.226663 35 H 2.842043 2.284635 6.223756 3.354869 4.113399 36 H 2.448293 7.240435 10.601748 6.041251 6.839104 37 H 4.419991 8.731476 11.360828 6.578568 7.294723 38 H 6.767160 10.808577 12.676613 7.983863 8.800328 39 H 7.118227 9.742163 9.741302 5.792650 7.451203 40 H 4.921295 7.361806 7.953677 3.615783 5.600785 41 H 6.556095 4.511077 2.589298 2.247397 3.768669 42 H 8.866829 4.503122 2.594367 5.988346 6.116446 43 H 7.359816 2.554423 4.507282 5.764140 5.441626 44 H 4.149887 2.310160 6.143989 3.358791 2.072646 45 H 3.491394 3.838474 6.765821 2.722265 2.042162 46 H 4.205788 4.649471 5.472878 2.618293 5.172281 47 H 3.463378 4.388217 6.570842 3.938012 5.954074 48 H 4.608658 3.470422 4.877697 3.354514 5.254031 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432709 6.421987 0.000000 9 N 9.167885 11.250897 7.627892 0.000000 10 C 1.320751 1.357191 5.724964 9.937440 0.000000 11 C 2.201712 1.320921 5.658062 11.327541 2.085035 12 C 2.430046 3.599429 3.369503 10.037833 3.468639 13 C 3.295629 4.406517 2.967146 10.005780 4.286200 14 C 4.604417 5.890079 2.476140 10.045524 5.721691 15 C 5.732885 6.922344 3.169619 10.357282 6.774184 16 C 4.703134 6.422224 1.304069 8.888478 5.974163 17 C 6.016664 8.029651 2.305341 7.756307 7.332726 18 C 5.229317 7.356198 1.377481 6.858898 6.534019 19 C 8.234070 10.375686 6.482780 1.162331 9.088844 20 C 5.617021 7.854543 2.461083 5.390125 6.837876 21 C 6.532488 8.786122 3.730599 4.829832 7.710067 22 C 7.256504 9.507044 4.874953 3.508159 8.325479 23 C 7.178987 9.386477 5.085957 2.591289 8.153336 24 C 6.353599 8.517309 4.248167 3.509500 7.328903 25 C 5.520168 7.712413 2.867505 4.831652 6.630005 26 C 4.026893 4.366231 4.423737 11.341227 4.654986 27 C 4.401364 4.470752 5.181132 11.509709 4.777736 28 C 5.487560 5.048502 6.530434 12.823736 5.627071 29 C 6.179151 5.509482 7.204390 13.913096 6.302357 30 C 5.919158 5.420657 6.684939 13.783883 6.209287 31 C 4.911711 4.869175 5.359638 12.563989 5.435413 32 H 2.099964 2.150013 6.343742 9.637445 1.081812 33 H 3.230455 2.148390 6.153130 12.272729 3.145201 34 H 3.239204 5.016517 1.915227 8.159878 4.374942 35 H 5.082500 6.127468 3.320759 10.942017 6.139298 36 H 6.885773 8.919590 3.349169 7.712393 8.186269 37 H 6.903025 9.112928 4.071765 5.633645 8.106108 38 H 8.089209 10.321474 5.833797 3.489794 9.127102 39 H 6.612111 8.660281 4.888195 3.492683 7.465569 40 H 5.106332 7.190756 2.519940 5.646309 6.192268 41 H 4.190402 4.534430 4.924464 10.702244 4.578456 42 H 7.126989 6.235597 8.277836 14.915007 7.128079 43 H 6.715602 6.093719 7.445779 14.696237 6.979255 44 H 3.257742 3.958138 4.082525 10.968935 4.115929 45 H 2.515383 4.185040 2.759195 9.212351 3.745356 46 H 5.631207 6.950425 2.986333 9.629685 6.655981 47 H 6.631672 7.912926 3.468296 10.537648 7.735493 48 H 6.078904 6.931773 4.176432 11.319065 6.977634 11 12 13 14 15 11 C 0.000000 12 C 2.521871 0.000000 13 C 3.376541 1.552397 0.000000 14 C 4.787702 2.542295 1.564006 0.000000 15 C 5.880985 3.914509 2.559521 1.532902 0.000000 16 C 5.443590 2.965455 2.519293 1.503169 2.479273 17 C 7.205458 4.782394 4.812477 3.912269 4.669825 18 C 6.664825 4.379519 4.265426 3.667799 4.343456 19 C 10.365985 8.961026 8.922405 8.914773 9.256526 20 C 7.379211 5.359543 5.278034 4.930211 5.474257 21 C 8.372939 6.405185 6.524653 6.142685 6.763634 22 C 9.251395 7.484126 7.590638 7.340285 7.878861 23 C 9.248101 7.672085 7.623008 7.538119 7.927632 24 C 8.357983 6.825599 6.590678 6.593847 6.867441 25 C 7.381001 5.626828 5.335144 5.232168 5.557864 26 C 3.298513 2.514215 1.523577 2.534635 2.995327 27 C 3.715542 3.581479 2.532380 3.619859 3.661987 28 C 4.379193 4.721706 3.806811 4.767106 4.655395 29 C 4.687713 5.080768 4.350507 5.121816 5.094901 30 C 4.358259 4.392346 3.848281 4.420287 4.636208 31 C 3.667636 3.108357 2.562043 3.123455 3.614982 32 H 3.129842 4.455190 5.212030 6.625422 7.624773 33 H 1.081178 2.857385 3.579656 4.861535 5.901360 34 H 4.378964 2.657120 1.921961 2.475972 3.068859 35 H 4.904643 2.737497 2.167647 1.093602 2.154213 36 H 8.124710 5.740390 5.871776 4.948579 5.669386 37 H 8.619697 6.560821 6.817923 6.309392 7.041056 38 H 10.091688 8.347257 8.553589 8.271849 8.857520 39 H 8.604020 7.281113 6.931218 7.069759 7.210102 40 H 6.826526 5.136087 4.615967 4.607003 4.786425 41 H 4.003454 3.821817 2.723782 3.860114 3.813780 42 H 5.520010 6.128683 5.434352 6.172797 6.059308 43 H 5.007387 5.073219 4.697539 5.095315 5.349519 44 H 2.723466 1.091316 2.188169 2.813053 4.223481 45 H 3.300827 1.091453 2.176489 2.731044 4.174187 46 H 6.060770 4.218439 2.781334 2.167862 1.092443 47 H 6.834325 4.708121 3.511275 2.170684 1.092973 48 H 5.862043 4.237242 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735481 6.607680 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719644 3.026247 2.501490 3.716135 1.402242 22 C 5.975443 4.403589 3.772378 2.451178 2.423296 23 C 6.322856 5.203691 4.267625 1.428957 2.798838 24 C 5.540657 4.941973 3.762319 2.451604 2.423591 25 C 4.157490 3.762154 2.485095 3.717191 1.401621 26 C 3.860761 6.240899 5.750921 10.286362 6.758525 27 C 4.869058 7.231766 6.548129 10.520068 7.364667 28 C 6.123422 8.524277 7.900750 11.855017 8.744370 29 C 6.573608 8.983662 8.547366 12.904730 9.541986 30 C 5.868580 8.213062 7.959340 12.724440 9.089801 31 C 4.527046 6.851257 6.606909 11.483763 7.761479 32 H 6.758531 7.930712 7.043817 8.882580 7.136754 33 H 5.722539 7.619962 7.213239 11.281424 8.075557 34 H 2.430956 4.179086 3.163856 7.097581 3.775253 35 H 2.118737 4.261010 4.330079 9.797715 5.699552 36 H 3.489918 1.080586 2.214890 6.603706 2.938923 37 H 4.826185 2.738210 2.728271 4.581821 2.162382 38 H 6.863468 5.067060 4.646696 2.673227 3.406842 39 H 6.182876 5.881433 4.632026 2.674418 3.407154 40 H 3.778454 4.032854 2.685236 4.591847 2.151397 41 H 4.886262 7.128789 6.269240 9.755597 6.899045 42 H 7.638088 10.050613 9.624049 13.922547 10.612538 43 H 6.513910 8.773875 8.661447 13.618661 9.866635 44 H 3.379840 5.135997 5.003896 9.876000 6.124076 45 H 2.551911 3.918834 3.530727 8.121777 4.475398 46 H 2.763979 4.793457 4.183917 8.566040 5.079270 47 H 2.689684 4.480807 4.392785 9.428154 5.578145 48 H 3.434282 5.703985 5.399764 10.234440 6.521949 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426822 1.400862 0.000000 25 C 2.414528 2.788912 2.410298 1.385655 0.000000 26 C 8.032242 9.073191 9.026367 7.917273 6.706587 27 C 8.697549 9.605095 9.358693 8.136147 7.051334 28 C 10.080343 10.988207 10.717688 9.473459 8.413025 29 C 10.841519 11.849036 11.704906 10.515442 9.373691 30 C 10.323873 11.431264 11.449933 10.355113 9.124466 31 C 8.970075 10.101219 10.181088 9.138489 7.876139 32 H 7.917222 8.365075 8.089105 7.319522 6.812179 33 H 9.096713 10.059790 10.113530 9.206228 8.149362 34 H 5.106737 6.000205 5.844637 4.726418 3.533591 35 H 6.800751 8.070075 8.397957 7.541054 6.166347 36 H 2.928521 4.248986 5.272020 5.286245 4.290058 37 H 1.085087 2.132821 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158354 3.409019 3.873519 39 H 3.873716 3.409324 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394010 2.142933 1.084233 41 H 8.249598 9.042496 8.664808 7.390224 6.406720 42 H 11.918931 12.915458 12.742525 11.532542 10.412701 43 H 11.054207 12.213806 12.315565 11.266715 10.003452 44 H 7.090848 8.248143 8.557968 7.779327 6.543237 45 H 5.418949 6.518602 6.814158 6.092894 4.902408 46 H 6.434523 7.421080 7.300056 6.144437 4.914846 47 H 6.773555 7.929205 8.084593 7.121574 5.810536 48 H 7.826558 8.928641 8.928150 7.816272 6.534869 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395957 2.380279 2.723385 2.395500 1.384939 32 H 5.626309 5.611799 6.434422 7.199639 7.211711 33 H 3.139100 3.651137 4.059757 4.058452 3.593011 34 H 3.193686 3.609097 4.993778 5.875527 5.632161 35 H 2.761126 4.038796 4.995883 5.052049 4.099010 36 H 7.294958 8.307920 9.595262 10.023948 9.208583 37 H 8.336521 9.142937 10.512577 11.159991 10.517927 38 H 10.052520 10.629917 12.015176 12.846568 12.382700 39 H 8.139608 8.173579 9.456793 10.591376 10.572990 40 H 5.885300 6.113577 7.452941 8.462795 8.305593 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411441 3.870182 3.380227 2.164331 1.084430 44 H 2.738362 3.986807 4.924685 4.980569 4.046574 45 H 3.459716 4.486824 5.711446 6.134234 5.429872 46 H 3.321292 3.651947 4.734082 5.439960 5.222889 47 H 4.004647 4.723698 5.636633 5.958200 5.404406 48 H 2.663040 3.187350 3.924803 4.234176 3.847354 31 32 33 34 35 31 C 0.000000 32 H 6.474736 0.000000 33 H 3.096643 4.161173 0.000000 34 H 4.431782 5.006260 4.955059 0.000000 35 H 2.827929 7.117711 4.774110 3.479571 0.000000 36 H 7.848878 8.734545 8.544516 5.221370 5.204331 37 H 9.140929 8.379621 9.278425 5.636650 6.814502 38 H 11.036703 9.124240 10.903820 7.024764 8.939320 39 H 9.433599 7.367283 9.477111 5.013450 8.079081 40 H 7.116499 6.442505 7.555982 2.745174 5.623868 41 H 3.368759 5.269158 4.209916 3.169421 4.519594 42 H 3.389588 7.981360 4.825465 6.929591 6.059130 43 H 2.135596 8.002026 4.102811 6.553202 4.570974 44 H 2.802976 5.152989 2.684236 3.639716 2.561259 45 H 4.102921 4.594126 3.789910 2.552692 3.023437 46 H 4.246934 7.399132 6.235512 2.645292 3.062039 47 H 4.425975 8.583116 6.822670 3.878724 2.513591 48 H 3.064514 7.871961 5.722039 3.742021 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306245 0.000000 38 H 4.708679 2.457353 0.000000 39 H 6.300844 4.958543 4.304358 0.000000 40 H 4.762377 4.299319 4.957738 2.473261 0.000000 41 H 8.205808 8.805898 10.089065 7.325674 5.423858 42 H 11.086977 12.243172 13.918259 11.567074 9.481693 43 H 9.720079 11.164943 13.133946 11.536925 9.226438 44 H 6.026932 7.105290 9.057709 8.292732 6.097805 45 H 4.824242 5.524300 7.339404 6.662775 4.587171 46 H 5.804910 6.869985 8.446141 6.371972 4.036489 47 H 5.371502 6.958576 8.857949 7.541252 5.154877 48 H 6.700665 8.106391 9.918055 8.081847 5.697026 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953018 2.522813 0.000000 44 H 4.472757 5.980394 4.525142 0.000000 45 H 4.562841 7.193157 6.080593 1.772827 0.000000 46 H 3.490853 6.395500 6.058335 4.762405 4.401566 47 H 4.892012 6.872576 5.984581 4.908074 4.821360 48 H 3.550090 5.131429 4.545190 4.413757 4.734835 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305668 0.0724291 0.0656209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9870912307 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2748. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2414 615. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2748. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1109 585. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 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 -0.000000057 0.000000112 -0.000000251 2 9 0.000000245 0.000000688 0.000000416 3 9 0.000000128 0.000000838 0.000000164 4 8 -0.000000012 0.000000139 0.000000082 5 7 0.000000455 -0.000000009 0.000000488 6 7 0.000000092 -0.000000191 0.000000413 7 7 0.000000422 -0.000000000 0.000000745 8 7 -0.000000188 -0.000000086 -0.000000195 9 7 -0.000000431 -0.000001504 -0.000000781 10 6 0.000000270 -0.000000300 0.000000714 11 6 0.000000223 0.000000114 0.000000681 12 6 0.000000031 0.000000143 0.000000408 13 6 0.000000003 0.000000181 0.000000064 14 6 -0.000000032 0.000000414 -0.000000029 15 6 -0.000000077 0.000000505 -0.000000302 16 6 0.000000028 0.000000057 -0.000000027 17 6 -0.000000152 -0.000000325 -0.000000126 18 6 -0.000000007 -0.000000259 -0.000000572 19 6 -0.000000395 -0.000001289 -0.000000698 20 6 -0.000000175 -0.000000613 -0.000000386 21 6 -0.000000202 -0.000000842 -0.000000316 22 6 -0.000000304 -0.000001060 -0.000000489 23 6 -0.000000290 -0.000001065 -0.000000671 24 6 -0.000000266 -0.000000835 -0.000000506 25 6 -0.000000243 -0.000000582 -0.000000483 26 6 0.000000076 0.000000551 0.000000216 27 6 0.000000044 0.000000605 0.000000181 28 6 0.000000197 0.000000778 0.000000256 29 6 0.000000176 0.000001024 0.000000354 30 6 0.000000214 0.000000982 0.000000421 31 6 0.000000252 0.000000672 0.000000424 32 1 0.000000299 -0.000000428 0.000000651 33 1 0.000000374 0.000000303 0.000000746 34 1 -0.000000030 -0.000000007 -0.000000161 35 1 0.000000044 0.000000433 0.000000068 36 1 -0.000000210 -0.000000384 -0.000000256 37 1 -0.000000214 -0.000000831 -0.000000333 38 1 -0.000000298 -0.000001250 -0.000000522 39 1 -0.000000338 -0.000000814 -0.000000648 40 1 -0.000000225 -0.000000397 -0.000000444 41 1 0.000000045 0.000000422 0.000000021 42 1 0.000000244 0.000001192 0.000000415 43 1 0.000000299 0.000001111 0.000000529 44 1 0.000000227 0.000000228 0.000000490 45 1 0.000000174 -0.000000102 0.000000233 46 1 -0.000000184 0.000000401 -0.000000388 47 1 -0.000000157 0.000000570 -0.000000391 48 1 -0.000000075 0.000000710 -0.000000205 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001504 RMS 0.000000480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000121 RMS 0.000000034 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= 2.23D-11 DEPred=-7.77D-12 R=-2.87D+00 Trust test=-2.87D+00 RLast= 5.92D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00208 0.00314 0.00342 0.00420 0.00693 Eigenvalues --- 0.00849 0.00956 0.01331 0.01483 0.01655 Eigenvalues --- 0.01805 0.01915 0.02037 0.02072 0.02078 Eigenvalues --- 0.02139 0.02150 0.02169 0.02184 0.02194 Eigenvalues --- 0.02203 0.02211 0.02219 0.02236 0.02242 Eigenvalues --- 0.02261 0.02269 0.02286 0.02295 0.02405 Eigenvalues --- 0.02449 0.02500 0.03199 0.04546 0.04780 Eigenvalues --- 0.04888 0.05064 0.05448 0.05546 0.05598 Eigenvalues --- 0.05845 0.05929 0.06537 0.06701 0.07449 Eigenvalues --- 0.07472 0.08510 0.08659 0.09840 0.12720 Eigenvalues --- 0.14921 0.15364 0.15819 0.15903 0.15961 Eigenvalues --- 0.15993 0.16001 0.16002 0.16010 0.16019 Eigenvalues --- 0.16028 0.16098 0.16137 0.16943 0.18126 Eigenvalues --- 0.19091 0.19489 0.20764 0.21668 0.22109 Eigenvalues --- 0.22191 0.22859 0.23070 0.23505 0.23795 Eigenvalues --- 0.24234 0.24562 0.24804 0.24900 0.25010 Eigenvalues --- 0.25114 0.25378 0.25755 0.26233 0.26706 Eigenvalues --- 0.27493 0.28591 0.29548 0.29970 0.30756 Eigenvalues --- 0.32719 0.33564 0.34462 0.34500 0.34552 Eigenvalues --- 0.34685 0.34731 0.34786 0.35066 0.35349 Eigenvalues --- 0.35419 0.35446 0.35482 0.35496 0.35556 Eigenvalues --- 0.35679 0.35915 0.35996 0.36440 0.37006 Eigenvalues --- 0.39749 0.40964 0.41539 0.42242 0.42531 Eigenvalues --- 0.42975 0.44035 0.45490 0.45689 0.46795 Eigenvalues --- 0.46915 0.46964 0.47452 0.47718 0.47839 Eigenvalues --- 0.48076 0.48761 0.49269 0.51544 0.51823 Eigenvalues --- 0.52971 0.54203 0.54352 0.56791 0.59576 Eigenvalues --- 0.62415 0.68012 1.26607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-2.11035863D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08477194D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001734 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 -0.00000 0.00000 -0.00000 -0.00000 3.27903 R2 3.23777 0.00000 0.00000 0.00000 0.00000 3.23777 R3 2.55707 -0.00000 0.00000 -0.00000 -0.00000 2.55707 R4 2.53667 0.00000 0.00000 -0.00000 -0.00000 2.53667 R5 2.64916 -0.00000 0.00000 0.00000 0.00000 2.64916 R6 1.84578 -0.00000 0.00000 -0.00000 -0.00000 1.84578 R7 2.54818 -0.00000 0.00000 -0.00000 -0.00000 2.54818 R8 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R9 2.72919 0.00000 0.00000 0.00000 0.00000 2.72919 R10 2.49586 -0.00000 0.00000 0.00000 0.00000 2.49586 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49618 0.00000 0.00000 0.00000 0.00000 2.49618 R13 2.46433 -0.00000 0.00000 -0.00000 -0.00000 2.46433 R14 2.60306 -0.00000 0.00000 -0.00000 -0.00000 2.60306 R15 2.19649 -0.00000 0.00000 0.00000 0.00000 2.19649 R16 2.04433 0.00000 0.00000 0.00000 0.00000 2.04433 R17 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R18 2.93360 0.00000 0.00000 0.00000 0.00000 2.93360 R19 2.06229 -0.00000 0.00000 -0.00000 -0.00000 2.06229 R20 2.06255 -0.00000 0.00000 -0.00000 -0.00000 2.06255 R21 2.95554 -0.00000 0.00000 -0.00000 -0.00000 2.95554 R22 2.87914 -0.00000 0.00000 -0.00000 -0.00000 2.87914 R23 2.89676 0.00000 0.00000 0.00000 0.00000 2.89676 R24 2.84058 -0.00000 0.00000 0.00000 0.00000 2.84058 R25 2.06661 -0.00000 0.00000 -0.00000 -0.00000 2.06661 R26 2.06442 -0.00000 0.00000 -0.00000 -0.00000 2.06442 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06500 -0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59094 0.00000 0.00000 0.00000 0.00000 2.59095 R30 2.04201 0.00000 0.00000 0.00000 0.00000 2.04201 R31 2.77577 0.00000 0.00000 0.00000 0.00000 2.77577 R32 2.70034 -0.00000 0.00000 -0.00000 -0.00000 2.70034 R33 2.64985 0.00000 0.00000 0.00000 0.00000 2.64985 R34 2.64868 -0.00000 0.00000 -0.00000 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-0.00000 -0.00000 0.01441 D103 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D104 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D105 -0.01260 0.00000 0.00000 0.00000 0.00000 -0.01260 D106 3.12606 0.00000 0.00000 0.00000 0.00000 3.12606 D107 -3.13848 0.00000 0.00000 -0.00000 -0.00000 -3.13848 D108 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D109 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D110 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D111 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D112 -3.14090 -0.00000 0.00000 -0.00000 -0.00000 -3.14090 D113 -3.14117 -0.00000 0.00000 -0.00000 -0.00000 -3.14117 D114 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D115 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D116 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D117 0.00007 -0.00000 0.00000 -0.00000 -0.00000 0.00007 D118 -3.14079 -0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D120 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D121 3.13842 0.00000 0.00000 0.00000 0.00000 3.13842 D122 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D123 -0.00389 -0.00000 0.00000 0.00000 0.00000 -0.00389 D124 3.14058 -0.00000 0.00000 -0.00000 -0.00000 3.14058 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 0.000017 0.000004 NO Predicted change in Energy=-7.372957D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963929 7.975236 6.692538 2 9 0 -2.001261 10.812195 2.800646 3 9 0 2.380789 9.369810 -0.041611 4 8 0 1.081695 8.427956 4.472777 5 7 0 1.113062 11.199952 5.092889 6 7 0 2.115474 10.928005 5.952830 7 7 0 2.702494 12.609292 4.559575 8 7 0 -0.488441 7.381189 6.490048 9 7 0 3.763519 4.213863 11.973991 10 6 0 3.041952 11.797874 5.593179 11 6 0 1.480430 12.199214 4.271080 12 6 0 -0.110828 10.433500 5.113687 13 6 0 -0.055747 9.193710 4.181044 14 6 0 -1.351871 8.340594 4.376922 15 6 0 -1.362351 7.116076 3.454840 16 6 0 -1.474213 7.892842 5.806631 17 6 0 -2.183560 7.277739 8.049044 18 6 0 -0.863940 7.032998 7.768804 19 6 0 2.979739 4.694530 11.262892 20 6 0 0.123598 6.439555 8.679949 21 6 0 -0.114773 6.363650 10.059695 22 6 0 0.815692 5.790161 10.909670 23 6 0 2.015252 5.284743 10.389202 24 6 0 2.268877 5.362433 9.013683 25 6 0 1.328764 5.935264 8.172202 26 6 0 0.065414 9.648017 2.731833 27 6 0 1.181926 9.294128 1.974003 28 6 0 1.294465 9.726221 0.661787 29 6 0 0.328217 10.510800 0.052515 30 6 0 -0.790363 10.871020 0.796338 31 6 0 -0.900856 10.438656 2.107409 32 1 0 3.995474 11.851803 6.101317 33 1 0 0.834195 12.593228 3.499017 34 1 0 0.907117 7.988421 5.327388 35 1 0 -2.211777 8.973383 4.140055 36 1 0 -2.733603 7.070143 8.955699 37 1 0 -1.028477 6.771455 10.479522 38 1 0 0.624279 5.738273 11.976021 39 1 0 3.197557 4.971621 8.611800 40 1 0 1.519907 5.989495 7.106329 41 1 0 1.956952 8.682329 2.418510 42 1 0 0.450734 10.829926 -0.976325 43 1 0 -1.578965 11.482782 0.372261 44 1 0 -0.940221 11.085498 4.834443 45 1 0 -0.254944 10.108841 6.145722 46 1 0 -0.479322 6.499205 3.636943 47 1 0 -2.254901 6.511469 3.634827 48 1 0 -1.362591 7.423914 2.406345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911404 0.000000 3 F 8.709742 5.418604 0.000000 4 O 4.636741 4.240901 4.791079 0.000000 5 N 5.438706 3.886353 5.596395 2.840683 0.000000 6 N 5.921685 5.186250 6.199329 3.083748 1.348438 7 N 7.624458 5.333732 5.636369 4.485320 2.190196 8 N 2.553808 5.260429 7.406056 2.762323 4.370333 9 N 9.343459 12.685462 13.148020 9.012157 10.157752 10 C 7.203594 5.848402 6.171182 4.056385 2.080486 11 C 6.592251 4.025937 5.235979 3.797638 1.344936 12 C 4.083628 3.011197 5.823804 2.419728 1.444226 13 C 4.031105 2.882710 4.878374 1.401878 2.494510 14 C 2.845048 3.002527 5.874987 2.437019 3.842451 15 C 3.712936 3.807555 5.596033 2.954756 5.048654 16 C 1.735187 4.223310 7.158520 2.932265 4.259155 17 C 1.713355 6.330189 9.522013 4.977406 5.915262 18 C 2.540889 6.344953 8.774482 4.073720 5.332219 19 C 8.184030 11.569174 12.247807 7.977888 9.158271 20 C 3.980067 7.628971 9.473484 4.750997 6.042136 21 C 4.696024 8.720216 10.830568 6.075075 7.040352 22 C 6.069949 9.945467 11.627293 6.961487 7.949164 23 C 6.759906 10.211332 11.208178 6.764274 7.990906 24 C 6.292592 9.302463 9.903027 5.605948 7.126371 25 C 4.977761 7.982928 8.964908 4.467695 6.102920 26 C 5.259497 2.373014 3.623582 2.356324 3.013413 27 C 6.418112 3.622230 2.346423 2.646540 3.655729 28 C 7.587479 4.076257 1.342347 4.031676 4.673270 29 C 7.833085 3.615181 2.350270 4.944157 5.147454 30 C 6.919186 2.342432 3.607214 4.794723 4.710793 31 C 5.598939 1.353145 4.065700 3.683530 3.680832 32 H 7.988154 6.923587 6.819316 4.781734 3.122521 33 H 6.778655 3.420470 5.031741 4.284735 2.135278 34 H 4.104730 4.776692 5.736383 0.976743 3.226659 35 H 2.842042 2.284636 6.223756 3.354870 4.113399 36 H 2.448293 7.240438 10.601748 6.041253 6.839112 37 H 4.419989 8.731496 11.360844 6.578586 7.294764 38 H 6.767159 10.808592 12.676627 7.983877 8.800361 39 H 7.118228 9.742152 9.741288 5.792636 7.451171 40 H 4.921298 7.361791 7.953659 3.615760 5.600744 41 H 6.556094 4.511077 2.589298 2.247397 3.768670 42 H 8.866828 4.503122 2.594368 5.988346 6.116450 43 H 7.359818 2.554423 4.507282 5.764140 5.441629 44 H 4.149896 2.310158 6.143989 3.358791 2.072647 45 H 3.491400 3.838471 6.765822 2.722264 2.042161 46 H 4.205782 4.649471 5.472875 2.618296 5.172281 47 H 3.463370 4.388215 6.570839 3.938014 5.954073 48 H 4.608654 3.470421 4.877694 3.354516 5.254031 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432706 6.421982 0.000000 9 N 9.167887 11.250892 7.627893 0.000000 10 C 1.320751 1.357191 5.724960 9.937437 0.000000 11 C 2.201712 1.320922 5.658059 11.327540 2.085035 12 C 2.430045 3.599430 3.369505 10.037839 3.468639 13 C 3.295634 4.406515 2.967146 10.005783 4.286203 14 C 4.604418 5.890078 2.476140 10.045526 5.721691 15 C 5.732889 6.922342 3.169620 10.357283 6.774187 16 C 4.703132 6.422222 1.304069 8.888479 5.974161 17 C 6.016665 8.029656 2.305341 7.756307 7.332727 18 C 5.229317 7.356198 1.377481 6.858899 6.534018 19 C 8.234071 10.375682 6.482781 1.162331 9.088840 20 C 5.617022 7.854542 2.461083 5.390125 6.837874 21 C 6.532510 8.786146 3.730602 4.829831 7.710089 22 C 7.256524 9.507064 4.874955 3.508159 8.325499 23 C 7.178987 9.386473 5.085958 2.591288 8.153333 24 C 6.353578 8.517281 4.248165 3.509501 7.328875 25 C 5.520144 7.712384 2.867503 4.831652 6.629976 26 C 4.026902 4.366232 4.423737 11.341230 4.654994 27 C 4.401378 4.470752 5.181131 11.509712 4.777748 28 C 5.487575 5.048504 6.530433 12.823739 5.627085 29 C 6.179164 5.509487 7.204390 13.913099 6.302371 30 C 5.919168 5.420664 6.684939 13.783886 6.209298 31 C 4.911718 4.869180 5.359638 12.563992 5.435422 32 H 2.099964 2.150013 6.343737 9.637439 1.081812 33 H 3.230455 2.148390 6.153127 12.272729 3.145201 34 H 3.239207 5.016509 1.915226 8.159881 4.374940 35 H 5.082500 6.127470 3.320759 10.942018 6.139299 36 H 6.885773 8.919598 3.349169 7.712394 8.186270 37 H 6.903063 9.112972 4.071770 5.633644 8.106148 38 H 8.089241 10.321510 5.833800 3.489793 9.127135 39 H 6.612075 8.660233 4.888193 3.492684 7.465522 40 H 5.106285 7.190702 2.519936 5.646309 6.192215 41 H 4.190418 4.534427 4.924463 10.702247 4.578468 42 H 7.127003 6.235604 8.277836 14.915010 7.128094 43 H 6.715609 6.093727 7.445779 14.696240 6.979265 44 H 3.257740 3.958140 4.082528 10.968942 4.115929 45 H 2.515377 4.185040 2.759196 9.212358 3.745353 46 H 5.631214 6.950422 2.986334 9.629687 6.655985 47 H 6.631675 7.912924 3.468297 10.537649 7.735495 48 H 6.078910 6.931772 4.176433 11.319067 6.977639 11 12 13 14 15 11 C 0.000000 12 C 2.521871 0.000000 13 C 3.376536 1.552397 0.000000 14 C 4.787701 2.542295 1.564006 0.000000 15 C 5.880981 3.914509 2.559521 1.532902 0.000000 16 C 5.443590 2.965457 2.519293 1.503169 2.479273 17 C 7.205467 4.782401 4.812480 3.912269 4.669821 18 C 6.664828 4.379524 4.265428 3.667799 4.343455 19 C 10.365985 8.961032 8.922408 8.914775 9.256528 20 C 7.379213 5.359549 5.278037 4.930212 5.474256 21 C 8.372965 6.405207 6.524665 6.142688 6.763630 22 C 9.251416 7.484146 7.590649 7.340288 7.878858 23 C 9.248101 7.672091 7.623011 7.538120 7.927633 24 C 8.357961 6.825590 6.590672 6.593846 6.867446 25 C 7.380977 5.626816 5.335137 5.232166 5.557869 26 C 3.298509 2.514215 1.523577 2.534634 2.995325 27 C 3.715534 3.581480 2.532380 3.619858 3.661985 28 C 4.379186 4.721707 3.806811 4.767105 4.655392 29 C 4.687710 5.080768 4.350507 5.121815 5.094899 30 C 4.358260 4.392345 3.848281 4.420286 4.636206 31 C 3.667637 3.108356 2.562043 3.123455 3.614981 32 H 3.129842 4.455190 5.212034 6.625423 7.624778 33 H 1.081178 2.857386 3.579647 4.861532 5.901352 34 H 4.378955 2.657121 1.921960 2.475972 3.068860 35 H 4.904645 2.737496 2.167646 1.093602 2.154212 36 H 8.124721 5.740398 5.871778 4.948578 5.669381 37 H 8.619741 6.560856 6.817943 6.309398 7.041050 38 H 10.091723 8.347285 8.553605 8.271853 8.857515 39 H 8.603980 7.281093 6.931206 7.069757 7.210109 40 H 6.826479 5.136059 4.615948 4.606999 4.786435 41 H 4.003444 3.821818 2.723783 3.860113 3.813778 42 H 5.520008 6.128683 5.434352 6.172796 6.059306 43 H 5.007391 5.073218 4.697539 5.095315 5.349518 44 H 2.723471 1.091316 2.188170 2.813055 4.223483 45 H 3.300828 1.091452 2.176489 2.731043 4.174186 46 H 6.060764 4.218441 2.781335 2.167862 1.092443 47 H 6.834322 4.708121 3.511275 2.170683 1.092973 48 H 5.862039 4.237242 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735482 6.607681 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719646 3.026244 2.501491 3.716134 1.402242 22 C 5.975445 4.403587 3.772379 2.451178 2.423296 23 C 6.322857 5.203691 4.267626 1.428957 2.798839 24 C 5.540657 4.941975 3.762320 2.451604 2.423591 25 C 4.157489 3.762157 2.485095 3.717191 1.401621 26 C 3.860761 6.240900 5.750922 10.286365 6.758527 27 C 4.869057 7.231766 6.548129 10.520071 7.364669 28 C 6.123421 8.524277 7.900750 11.855020 8.744371 29 C 6.573607 8.983663 8.547366 12.904733 9.541987 30 C 5.868580 8.213064 7.959341 12.724443 9.089803 31 C 4.527047 6.851259 6.606910 11.483766 7.761481 32 H 6.758528 7.930710 7.043813 8.882574 7.136749 33 H 5.722539 7.619974 7.213244 11.281424 8.075561 34 H 2.430955 4.179087 3.163857 7.097584 3.775255 35 H 2.118737 4.261009 4.330079 9.797716 5.699552 36 H 3.489918 1.080586 2.214891 6.603708 2.938924 37 H 4.826189 2.738204 2.728272 4.581821 2.162382 38 H 6.863470 5.067057 4.646696 2.673227 3.406842 39 H 6.182875 5.881436 4.632027 2.674419 3.407154 40 H 3.778452 4.032859 2.685237 4.591847 2.151397 41 H 4.886261 7.128789 6.269240 9.755600 6.899046 42 H 7.638087 10.050613 9.624049 13.922550 10.612540 43 H 6.513910 8.773877 8.661449 13.618664 9.866637 44 H 3.379845 5.136008 5.003903 9.876007 6.124084 45 H 2.551912 3.918843 3.530734 8.121783 4.475405 46 H 2.763979 4.793452 4.183915 8.566041 5.079269 47 H 2.689683 4.480800 4.392782 9.428155 5.578143 48 H 3.434282 5.703981 5.399762 10.234441 6.521949 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426822 1.400862 0.000000 25 C 2.414528 2.788912 2.410298 1.385655 0.000000 26 C 8.032253 9.073201 9.026369 7.917267 6.706579 27 C 8.697559 9.605105 9.358695 8.136140 7.051326 28 C 10.080353 10.988216 10.717690 9.473452 8.413018 29 C 10.841529 11.849046 11.704908 10.515436 9.373684 30 C 10.323884 11.431274 11.449935 10.355107 9.124459 31 C 8.970086 10.101229 10.181091 9.138483 7.876132 32 H 7.917241 8.365092 8.089099 7.319491 6.812147 33 H 9.096739 10.059812 10.113530 9.206207 8.149339 34 H 5.106747 6.000215 5.844639 4.726413 3.533583 35 H 6.800755 8.070078 8.397957 7.541052 6.166345 36 H 2.928516 4.248983 5.272022 5.286250 4.290063 37 H 1.085087 2.132821 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158354 3.409018 3.873519 39 H 3.873716 3.409324 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394009 2.142933 1.084233 41 H 8.249607 9.042505 8.664810 7.390217 6.406712 42 H 11.918941 12.915467 12.742527 11.532536 10.412694 43 H 11.054218 12.213816 12.315568 11.266709 10.003446 44 H 7.090872 8.248163 8.557975 7.779321 6.543228 45 H 5.418974 6.518623 6.814165 6.092886 4.902397 46 H 6.434517 7.421075 7.300057 6.144443 4.914853 47 H 6.773546 7.929197 8.084594 7.121583 5.810545 48 H 7.826555 8.928639 8.928151 7.816276 6.534873 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395956 2.380279 2.723385 2.395500 1.384939 32 H 5.626320 5.611816 6.434442 7.199658 7.211725 33 H 3.139087 3.651115 4.059735 4.058435 3.593002 34 H 3.193686 3.609096 4.993778 5.875526 5.632160 35 H 2.761126 4.038796 4.995883 5.052050 4.099010 36 H 7.294960 8.307921 9.595262 10.023949 9.208584 37 H 8.336540 9.142954 10.512593 11.160009 10.517946 38 H 10.052535 10.629931 12.015190 12.846583 12.382715 39 H 8.139595 8.173565 9.456780 10.591363 10.572978 40 H 5.885283 6.113559 7.452924 8.462779 8.305578 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411440 3.870182 3.380227 2.164331 1.084429 44 H 2.738362 3.986808 4.924685 4.980568 4.046573 45 H 3.459715 4.486824 5.711446 6.134234 5.429871 46 H 3.321292 3.651946 4.734080 5.439958 5.222887 47 H 4.004646 4.723696 5.636630 5.958197 5.404403 48 H 2.663039 3.187349 3.924800 4.234173 3.847351 31 32 33 34 35 31 C 0.000000 32 H 6.474746 0.000000 33 H 3.096636 4.161173 0.000000 34 H 4.431781 5.006260 4.955048 0.000000 35 H 2.827930 7.117712 4.774112 3.479570 0.000000 36 H 7.848880 8.734543 8.544531 5.221371 5.204330 37 H 9.140948 8.379660 9.278471 5.636667 6.814509 38 H 11.036718 9.124273 10.903856 7.024777 8.939325 39 H 9.433587 7.367231 9.477073 5.013438 8.079077 40 H 7.116483 6.442449 7.555937 2.745151 5.623863 41 H 3.368759 5.269175 4.209893 3.169421 4.519594 42 H 3.389588 7.981381 4.825450 6.929591 6.059130 43 H 2.135596 8.002040 4.102808 6.553201 4.570974 44 H 2.802975 5.152988 2.684244 3.639716 2.561261 45 H 4.102920 4.594121 3.789914 2.552692 3.023435 46 H 4.246934 7.399139 6.235500 2.645295 3.062039 47 H 4.425973 8.583119 6.822664 3.878725 2.513590 48 H 3.064512 7.871969 5.722028 3.742023 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306232 0.000000 38 H 4.708673 2.457352 0.000000 39 H 6.300851 4.958543 4.304358 0.000000 40 H 4.762385 4.299319 4.957738 2.473261 0.000000 41 H 8.205808 8.805915 10.089079 7.325660 5.423838 42 H 11.086977 12.243189 13.918273 11.567062 9.481678 43 H 9.720081 11.164961 13.133961 11.536914 9.226423 44 H 6.026942 7.105327 9.057738 8.292715 6.097782 45 H 4.824251 5.524339 7.339434 6.662757 4.587142 46 H 5.804905 6.869976 8.446134 6.371982 4.036504 47 H 5.371494 6.958560 8.857936 7.541266 5.154897 48 H 6.700661 8.106387 9.918051 8.081853 5.697034 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953017 2.522812 0.000000 44 H 4.472758 5.980394 4.525141 0.000000 45 H 4.562842 7.193157 6.080592 1.772827 0.000000 46 H 3.490851 6.395498 6.058334 4.762407 4.401567 47 H 4.892011 6.872572 5.984578 4.908075 4.821359 48 H 3.550088 5.131426 4.545188 4.413758 4.734834 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305668 0.0724291 0.0656209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9869445840 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= -0.000020 -0.000003 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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 194. Iteration 1 A*A^-1 deviation from orthogonality is 3.65D-15 for 1363 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 194. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2790 367. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 A.U. after 3 cycles NFock= 3 Conv=0.88D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000037 0.000000017 -0.000000044 2 9 0.000000202 0.000000697 0.000000400 3 9 0.000000107 0.000000858 0.000000176 4 8 0.000000024 0.000000127 -0.000000104 5 7 0.000000077 -0.000000001 0.000000535 6 7 0.000000272 -0.000000272 0.000000469 7 7 0.000000342 -0.000000037 0.000000816 8 7 -0.000000066 -0.000000135 -0.000000284 9 7 -0.000000395 -0.000001520 -0.000000757 10 6 0.000000278 -0.000000237 0.000000571 11 6 0.000000389 0.000000105 0.000000713 12 6 0.000000265 0.000000074 0.000000306 13 6 0.000000113 0.000000358 0.000000143 14 6 0.000000007 0.000000277 -0.000000054 15 6 -0.000000119 0.000000530 -0.000000249 16 6 -0.000000125 0.000000107 -0.000000182 17 6 -0.000000147 -0.000000217 -0.000000326 18 6 -0.000000231 -0.000000363 -0.000000107 19 6 -0.000000517 -0.000001220 -0.000000830 20 6 -0.000000210 -0.000000568 -0.000000381 21 6 -0.000000229 -0.000000806 -0.000000421 22 6 -0.000000132 -0.000001101 -0.000000554 23 6 -0.000000288 -0.000001088 -0.000000490 24 6 -0.000000340 -0.000000840 -0.000000492 25 6 -0.000000202 -0.000000620 -0.000000469 26 6 0.000000146 0.000000514 0.000000196 27 6 0.000000122 0.000000558 0.000000131 28 6 0.000000100 0.000000829 0.000000220 29 6 0.000000242 0.000001000 0.000000377 30 6 0.000000249 0.000000954 0.000000437 31 6 0.000000142 0.000000768 0.000000296 32 1 0.000000268 -0.000000436 0.000000640 33 1 0.000000350 0.000000343 0.000000766 34 1 -0.000000063 -0.000000064 -0.000000005 35 1 0.000000055 0.000000484 0.000000061 36 1 -0.000000112 -0.000000394 -0.000000313 37 1 -0.000000177 -0.000000791 -0.000000342 38 1 -0.000000287 -0.000001212 -0.000000535 39 1 -0.000000352 -0.000000842 -0.000000639 40 1 -0.000000245 -0.000000421 -0.000000489 41 1 0.000000030 0.000000432 0.000000056 42 1 0.000000251 0.000001186 0.000000441 43 1 0.000000289 0.000001111 0.000000539 44 1 0.000000220 0.000000225 0.000000457 45 1 0.000000108 -0.000000061 0.000000329 46 1 -0.000000146 0.000000417 -0.000000383 47 1 -0.000000159 0.000000557 -0.000000399 48 1 -0.000000067 0.000000719 -0.000000224 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001520 RMS 0.000000480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000183 RMS 0.000000036 Search for a local minimum. Step number 156 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 156 DE= 3.64D-12 DEPred=-7.37D-12 R=-4.93D-01 Trust test=-4.93D-01 RLast= 5.85D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00208 0.00314 0.00342 0.00420 0.00693 Eigenvalues --- 0.00849 0.00956 0.01331 0.01483 0.01655 Eigenvalues --- 0.01805 0.01915 0.02037 0.02072 0.02078 Eigenvalues --- 0.02139 0.02150 0.02169 0.02184 0.02194 Eigenvalues --- 0.02203 0.02211 0.02219 0.02236 0.02242 Eigenvalues --- 0.02261 0.02269 0.02286 0.02295 0.02405 Eigenvalues --- 0.02449 0.02500 0.03199 0.04546 0.04780 Eigenvalues --- 0.04888 0.05064 0.05448 0.05546 0.05598 Eigenvalues --- 0.05845 0.05929 0.06537 0.06701 0.07449 Eigenvalues --- 0.07472 0.08510 0.08659 0.09840 0.12720 Eigenvalues --- 0.14921 0.15364 0.15819 0.15903 0.15961 Eigenvalues --- 0.15993 0.16001 0.16002 0.16010 0.16019 Eigenvalues --- 0.16028 0.16098 0.16137 0.16943 0.18126 Eigenvalues --- 0.19091 0.19489 0.20764 0.21668 0.22109 Eigenvalues --- 0.22191 0.22859 0.23070 0.23505 0.23795 Eigenvalues --- 0.24234 0.24562 0.24804 0.24900 0.25010 Eigenvalues --- 0.25114 0.25378 0.25755 0.26233 0.26706 Eigenvalues --- 0.27493 0.28591 0.29548 0.29970 0.30756 Eigenvalues --- 0.32719 0.33564 0.34462 0.34500 0.34552 Eigenvalues --- 0.34685 0.34731 0.34786 0.35066 0.35349 Eigenvalues --- 0.35419 0.35446 0.35482 0.35496 0.35556 Eigenvalues --- 0.35679 0.35915 0.35996 0.36440 0.37006 Eigenvalues --- 0.39749 0.40964 0.41539 0.42242 0.42531 Eigenvalues --- 0.42975 0.44035 0.45490 0.45689 0.46795 Eigenvalues --- 0.46915 0.46964 0.47452 0.47718 0.47839 Eigenvalues --- 0.48076 0.48761 0.49269 0.51544 0.51823 Eigenvalues --- 0.52971 0.54203 0.54352 0.56791 0.59576 Eigenvalues --- 0.62415 0.68012 1.26607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-2.83927654D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08477190D-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 3.27903 0.00000 0.00000 0.00000 0.00000 3.27903 R2 3.23777 -0.00000 0.00000 -0.00000 -0.00000 3.23777 R3 2.55707 0.00000 0.00000 0.00000 0.00000 2.55707 R4 2.53667 -0.00000 0.00000 0.00000 0.00000 2.53667 R5 2.64916 0.00000 0.00000 -0.00000 -0.00000 2.64916 R6 1.84578 0.00000 0.00000 0.00000 0.00000 1.84578 R7 2.54818 0.00000 0.00000 0.00000 0.00000 2.54818 R8 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R9 2.72919 -0.00000 0.00000 -0.00000 -0.00000 2.72919 R10 2.49586 0.00000 0.00000 -0.00000 -0.00000 2.49586 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49618 -0.00000 0.00000 -0.00000 -0.00000 2.49618 R13 2.46433 0.00000 0.00000 -0.00000 -0.00000 2.46433 R14 2.60306 0.00000 0.00000 0.00000 0.00000 2.60306 R15 2.19649 0.00000 0.00000 -0.00000 -0.00000 2.19649 R16 2.04433 -0.00000 0.00000 -0.00000 -0.00000 2.04433 R17 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R18 2.93360 -0.00000 0.00000 -0.00000 -0.00000 2.93360 R19 2.06229 0.00000 0.00000 0.00000 0.00000 2.06229 R20 2.06255 0.00000 0.00000 0.00000 0.00000 2.06255 R21 2.95554 0.00000 0.00000 0.00000 0.00000 2.95554 R22 2.87914 0.00000 0.00000 0.00000 0.00000 2.87914 R23 2.89676 -0.00000 0.00000 -0.00000 -0.00000 2.89676 R24 2.84058 0.00000 0.00000 -0.00000 -0.00000 2.84058 R25 2.06661 0.00000 0.00000 -0.00000 -0.00000 2.06661 R26 2.06442 0.00000 0.00000 -0.00000 -0.00000 2.06442 R27 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59095 -0.00000 0.00000 -0.00000 -0.00000 2.59094 R30 2.04201 -0.00000 0.00000 0.00000 0.00000 2.04201 R31 2.77577 -0.00000 0.00000 -0.00000 -0.00000 2.77577 R32 2.70034 -0.00000 0.00000 -0.00000 -0.00000 2.70034 R33 2.64985 -0.00000 0.00000 -0.00000 -0.00000 2.64985 R34 2.64868 0.00000 0.00000 0.00000 0.00000 2.64868 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05052 -0.00000 0.00000 0.00000 0.00000 2.05052 R37 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64725 -0.00000 0.00000 0.00000 0.00000 2.64725 R40 2.61851 -0.00000 0.00000 -0.00000 -0.00000 2.61851 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 2.63625 0.00000 0.00000 -0.00000 -0.00000 2.63625 R44 2.63798 0.00000 0.00000 0.00000 0.00000 2.63798 R45 2.61936 -0.00000 0.00000 0.00000 0.00000 2.61936 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61876 -0.00000 0.00000 -0.00000 -0.00000 2.61876 R48 2.62818 -0.00000 0.00000 0.00000 0.00000 2.62818 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61715 -0.00000 0.00000 -0.00000 -0.00000 2.61715 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56465 0.00000 0.00000 0.00000 0.00000 1.56465 A2 1.85758 -0.00000 0.00000 0.00000 0.00000 1.85758 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.11036 0.00000 0.00000 0.00000 0.00000 2.11036 A5 2.25826 -0.00000 0.00000 -0.00000 -0.00000 2.25826 A6 1.78747 -0.00000 0.00000 -0.00000 -0.00000 1.78747 A7 1.78454 0.00000 0.00000 -0.00000 -0.00000 1.78454 A8 1.96018 0.00000 0.00000 -0.00000 -0.00000 1.96018 A9 2.01053 0.00000 0.00000 0.00000 0.00000 2.01053 A10 2.12142 -0.00000 0.00000 -0.00000 -0.00000 2.12142 A11 2.15121 -0.00000 0.00000 -0.00000 -0.00000 2.15121 A12 1.92827 0.00000 0.00000 0.00000 0.00000 1.92827 A13 2.14580 -0.00000 0.00000 -0.00000 -0.00000 2.14580 A14 2.20906 -0.00000 0.00000 -0.00000 -0.00000 2.20906 A15 1.96613 0.00000 0.00000 0.00000 0.00000 1.96613 A16 1.90001 -0.00000 0.00000 -0.00000 -0.00000 1.90001 A17 1.85811 -0.00000 0.00000 0.00000 0.00000 1.85811 A18 1.92877 -0.00000 0.00000 -0.00000 -0.00000 1.92877 A19 1.91261 -0.00000 0.00000 0.00000 0.00000 1.91261 A20 1.89580 0.00000 0.00000 -0.00000 -0.00000 1.89580 A21 1.91772 0.00000 0.00000 0.00000 0.00000 1.91772 A22 1.92664 0.00000 0.00000 -0.00000 -0.00000 1.92664 A23 1.87161 -0.00000 0.00000 -0.00000 -0.00000 1.87161 A24 1.90814 -0.00000 0.00000 -0.00000 -0.00000 1.90814 A25 1.91361 0.00000 0.00000 -0.00000 -0.00000 1.91361 A26 1.92589 0.00000 0.00000 0.00000 0.00000 1.92589 A27 1.94557 0.00000 0.00000 -0.00000 -0.00000 1.94557 A28 1.92735 -0.00000 0.00000 -0.00000 -0.00000 1.92735 A29 1.88481 -0.00000 0.00000 -0.00000 -0.00000 1.88481 A30 1.91094 0.00000 0.00000 0.00000 0.00000 1.91094 A31 1.90346 -0.00000 0.00000 0.00000 0.00000 1.90346 A32 1.89059 -0.00000 0.00000 0.00000 0.00000 1.89059 A33 1.92333 -0.00000 0.00000 -0.00000 -0.00000 1.92333 A34 1.92668 0.00000 0.00000 0.00000 0.00000 1.92668 A35 1.93064 -0.00000 0.00000 -0.00000 -0.00000 1.93064 A36 1.89681 0.00000 0.00000 0.00000 0.00000 1.89681 A37 1.89567 0.00000 0.00000 -0.00000 -0.00000 1.89567 A38 1.88984 -0.00000 0.00000 0.00000 0.00000 1.88984 A39 1.98237 -0.00000 0.00000 -0.00000 -0.00000 1.98237 A40 2.14282 0.00000 0.00000 0.00000 0.00000 2.14282 A41 2.15772 -0.00000 0.00000 -0.00000 -0.00000 2.15772 A42 1.92753 0.00000 0.00000 -0.00000 -0.00000 1.92753 A43 2.10674 0.00000 0.00000 0.00000 0.00000 2.10675 A44 2.24865 -0.00000 0.00000 -0.00000 -0.00000 2.24865 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08828 -0.00000 0.00000 -0.00000 -0.00000 2.08828 A47 2.20485 0.00000 0.00000 0.00000 0.00000 2.20485 A48 2.11523 0.00000 0.00000 -0.00000 -0.00000 2.11523 A49 2.09293 0.00000 0.00000 -0.00000 -0.00000 2.09293 A50 2.07503 -0.00000 0.00000 0.00000 0.00000 2.07503 A51 2.10856 -0.00000 0.00000 -0.00000 -0.00000 2.10856 A52 2.09844 -0.00000 0.00000 -0.00000 -0.00000 2.09844 A53 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A54 2.09029 0.00000 0.00000 -0.00000 -0.00000 2.09029 A55 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A56 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A57 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A58 2.09562 -0.00000 0.00000 -0.00000 -0.00000 2.09562 A59 2.09378 0.00000 0.00000 0.00000 0.00000 2.09378 A60 2.09023 0.00000 0.00000 0.00000 0.00000 2.09023 A61 2.09301 -0.00000 0.00000 -0.00000 -0.00000 2.09301 A62 2.09994 -0.00000 0.00000 0.00000 0.00000 2.09994 A63 2.10844 -0.00000 0.00000 -0.00000 -0.00000 2.10844 A64 2.08255 0.00000 0.00000 -0.00000 -0.00000 2.08255 A65 2.09216 0.00000 0.00000 0.00000 0.00000 2.09216 A66 2.09985 -0.00000 0.00000 -0.00000 -0.00000 2.09985 A67 2.14042 0.00000 0.00000 0.00000 0.00000 2.14042 A68 2.04281 -0.00000 0.00000 -0.00000 -0.00000 2.04281 A69 2.09460 -0.00000 0.00000 -0.00000 -0.00000 2.09460 A70 2.08652 -0.00000 0.00000 -0.00000 -0.00000 2.08652 A71 2.10207 0.00000 0.00000 0.00000 0.00000 2.10207 A72 2.07032 -0.00000 0.00000 0.00000 0.00000 2.07032 A73 2.07626 -0.00000 0.00000 -0.00000 -0.00000 2.07625 A74 2.13661 0.00000 0.00000 0.00000 0.00000 2.13661 A75 2.06268 0.00000 0.00000 -0.00000 -0.00000 2.06268 A76 2.10028 -0.00000 0.00000 -0.00000 -0.00000 2.10028 A77 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-0.00000 -0.00386 D11 -3.13549 0.00000 0.00000 0.00000 0.00000 -3.13549 D12 -3.10744 -0.00000 0.00000 0.00000 0.00000 -3.10744 D13 0.04412 0.00000 0.00000 0.00000 0.00000 0.04412 D14 -1.56807 0.00000 0.00000 0.00001 0.00001 -1.56805 D15 2.56940 0.00000 0.00000 0.00002 0.00002 2.56941 D16 0.52869 0.00000 0.00000 0.00002 0.00002 0.52871 D17 1.53180 0.00000 0.00000 0.00001 0.00001 1.53181 D18 -0.61392 0.00000 0.00000 0.00001 0.00001 -0.61391 D19 -2.65463 0.00000 0.00000 0.00001 0.00001 -2.65462 D20 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D21 3.13317 -0.00000 0.00000 -0.00000 -0.00000 3.13317 D22 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D23 -3.13523 -0.00000 0.00000 0.00000 0.00000 -3.13523 D24 0.00303 0.00000 0.00000 0.00000 0.00000 0.00303 D25 3.13421 -0.00000 0.00000 -0.00000 -0.00000 3.13420 D26 -0.00791 -0.00000 0.00000 -0.00000 -0.00000 -0.00791 D27 -3.12469 -0.00000 0.00000 -0.00001 -0.00001 -3.12470 D28 0.01347 0.00000 0.00000 0.00000 0.00000 0.01347 D29 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0.00000 0.00000 0.00000 0.00000 0.00106 D121 3.13842 -0.00000 0.00000 -0.00000 -0.00000 3.13842 D122 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D123 -0.00389 0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14058 0.00000 0.00000 0.00000 0.00000 3.14058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000123 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.043022D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963929 7.975235 6.692536 2 9 0 -2.001263 10.812190 2.800645 3 9 0 2.380800 9.369824 -0.041604 4 8 0 1.081696 8.427952 4.472777 5 7 0 1.113054 11.199951 5.092893 6 7 0 2.115476 10.927998 5.952822 7 7 0 2.702476 12.609305 4.559583 8 7 0 -0.488442 7.381181 6.490044 9 7 0 3.763519 4.213864 11.973990 10 6 0 3.041947 11.797876 5.593174 11 6 0 1.480411 12.199225 4.271094 12 6 0 -0.110832 10.433493 5.113690 13 6 0 -0.055746 9.193706 4.181044 14 6 0 -1.351870 8.340587 4.376918 15 6 0 -1.362344 7.116070 3.454835 16 6 0 -1.474214 7.892834 5.806626 17 6 0 -2.183559 7.277740 8.049043 18 6 0 -0.863940 7.032995 7.768802 19 6 0 2.979738 4.694531 11.262891 20 6 0 0.123598 6.439554 8.679946 21 6 0 -0.114757 6.363686 10.059697 22 6 0 0.815709 5.790197 10.909673 23 6 0 2.015252 5.284743 10.389201 24 6 0 2.268859 5.362397 9.013676 25 6 0 1.328747 5.935228 8.172195 26 6 0 0.065416 9.648017 2.731834 27 6 0 1.181932 9.294133 1.974007 28 6 0 1.294473 9.726230 0.661792 29 6 0 0.328224 10.510808 0.052519 30 6 0 -0.790359 10.871023 0.796340 31 6 0 -0.900855 10.438655 2.107410 32 1 0 3.995472 11.851802 6.101305 33 1 0 0.834168 12.593246 3.499042 34 1 0 0.907118 7.988416 5.327387 35 1 0 -2.211776 8.973375 4.140049 36 1 0 -2.733601 7.070147 8.955699 37 1 0 -1.028446 6.771520 10.479526 38 1 0 0.624310 5.738338 11.976028 39 1 0 3.197527 4.971557 8.611790 40 1 0 1.519877 5.989431 7.106318 41 1 0 1.956958 8.682336 2.418514 42 1 0 0.450743 10.829937 -0.976320 43 1 0 -1.578962 11.482784 0.372263 44 1 0 -0.940227 11.085489 4.834447 45 1 0 -0.254948 10.108832 6.145724 46 1 0 -0.479314 6.499201 3.636939 47 1 0 -2.254893 6.511461 3.634819 48 1 0 -1.362583 7.423909 2.406341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911400 0.000000 3 F 8.709744 5.418604 0.000000 4 O 4.636740 4.240901 4.791078 0.000000 5 N 5.438699 3.886352 5.596392 2.840687 0.000000 6 N 5.921684 5.186248 6.199310 3.083742 1.348438 7 N 7.624450 5.333727 5.636367 4.485329 2.190196 8 N 2.553808 5.260429 7.406057 2.762323 4.370335 9 N 9.343458 12.685458 13.148016 9.012153 10.157749 10 C 7.203591 5.848398 6.171165 4.056385 2.080486 11 C 6.592241 4.025933 5.235988 3.797650 1.344936 12 C 4.083620 3.011199 5.823803 2.419728 1.444225 13 C 4.031103 2.882711 4.878374 1.401878 2.494510 14 C 2.845049 3.002527 5.874988 2.437019 3.842451 15 C 3.712942 3.807555 5.596036 2.954754 5.048655 16 C 1.735187 4.223309 7.158521 2.932265 4.259154 17 C 1.713355 6.330185 9.522014 4.977404 5.915253 18 C 2.540889 6.344950 8.774482 4.073718 5.332214 19 C 8.184029 11.569171 12.247804 7.977885 9.158268 20 C 3.980067 7.628968 9.473483 4.750995 6.042132 21 C 4.696024 8.720202 10.830557 6.075062 7.040321 22 C 6.069950 9.945455 11.627283 6.961475 7.949137 23 C 6.759905 10.211329 11.208176 6.764271 7.990903 24 C 6.292590 9.302470 9.903035 5.605957 7.126392 25 C 4.977759 7.982936 8.964918 4.467706 6.102944 26 C 5.259495 2.373014 3.623582 2.356324 3.013411 27 C 6.418113 3.622230 2.346423 2.646539 3.655727 28 C 7.587480 4.076257 1.342347 4.031676 4.673267 29 C 7.833086 3.615181 2.350270 4.944157 5.147451 30 C 6.919185 2.342432 3.607214 4.794723 4.710790 31 C 5.598937 1.353145 4.065700 3.683530 3.680830 32 H 7.988153 6.923582 6.819290 4.781731 3.122521 33 H 6.778641 3.420466 5.031768 4.284752 2.135278 34 H 4.104730 4.776693 5.736383 0.976743 3.226663 35 H 2.842043 2.284635 6.223756 3.354869 4.113399 36 H 2.448294 7.240435 10.601748 6.041251 6.839101 37 H 4.419991 8.731472 11.360824 6.578564 7.294713 38 H 6.767160 10.808574 12.676610 7.983859 8.800320 39 H 7.118226 9.742166 9.741305 5.792654 7.451211 40 H 4.921295 7.361810 7.953681 3.615789 5.600795 41 H 6.556095 4.511077 2.589298 2.247397 3.768669 42 H 8.866829 4.503122 2.594367 5.988346 6.116446 43 H 7.359816 2.554423 4.507282 5.764140 5.441626 44 H 4.149885 2.310160 6.143988 3.358791 2.072646 45 H 3.491392 3.838474 6.765821 2.722265 2.042162 46 H 4.205789 4.649471 5.472879 2.618293 5.172281 47 H 3.463380 4.388217 6.570843 3.938012 5.954074 48 H 4.608659 3.470423 4.877697 3.354514 5.254031 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432709 6.421987 0.000000 9 N 9.167884 11.250896 7.627892 0.000000 10 C 1.320751 1.357191 5.724964 9.937439 0.000000 11 C 2.201712 1.320922 5.658063 11.327540 2.085035 12 C 2.430046 3.599429 3.369503 10.037833 3.468639 13 C 3.295629 4.406517 2.967146 10.005779 4.286200 14 C 4.604417 5.890079 2.476140 10.045523 5.721691 15 C 5.732884 6.922345 3.169618 10.357281 6.774184 16 C 4.703134 6.422223 1.304069 8.888478 5.974163 17 C 6.016662 8.029648 2.305341 7.756306 7.332723 18 C 5.229316 7.356197 1.377481 6.858898 6.534018 19 C 8.234069 10.375686 6.482780 1.162331 9.088843 20 C 5.617020 7.854542 2.461083 5.390125 6.837875 21 C 6.532481 8.786115 3.730598 4.829831 7.710060 22 C 7.256498 9.507037 4.874952 3.508159 8.325473 23 C 7.178985 9.386476 5.085957 2.591288 8.153335 24 C 6.353603 8.517315 4.248167 3.509500 7.328908 25 C 5.520173 7.712418 2.867506 4.831651 6.630011 26 C 4.026892 4.366232 4.423737 11.341227 4.654986 27 C 4.401363 4.470752 5.181132 11.509708 4.777735 28 C 5.487558 5.048502 6.530434 12.823736 5.627070 29 C 6.179150 5.509482 7.204390 13.913095 6.302356 30 C 5.919158 5.420657 6.684939 13.783882 6.209287 31 C 4.911711 4.869175 5.359637 12.563988 5.435413 32 H 2.099964 2.150013 6.343742 9.637444 1.081812 33 H 3.230455 2.148390 6.153130 12.272729 3.145201 34 H 3.239204 5.016517 1.915227 8.159877 4.374942 35 H 5.082500 6.127468 3.320759 10.942016 6.139298 36 H 6.885770 8.919587 3.349169 7.712392 8.186266 37 H 6.903014 9.112916 4.071764 5.633644 8.106096 38 H 8.089200 10.321464 5.833796 3.489793 9.127091 39 H 6.612120 8.660291 4.888196 3.492683 7.465579 40 H 5.106343 7.190767 2.519942 5.646308 6.192280 41 H 4.190401 4.534430 4.924464 10.702244 4.578455 42 H 7.126988 6.235597 8.277836 14.915007 7.128078 43 H 6.715601 6.093719 7.445779 14.696236 6.979255 44 H 3.257742 3.958137 4.082525 10.968934 4.115929 45 H 2.515383 4.185040 2.759195 9.212350 3.745356 46 H 5.631207 6.950426 2.986332 9.629684 6.655981 47 H 6.631672 7.912926 3.468295 10.537647 7.735493 48 H 6.078903 6.931774 4.176432 11.319065 6.977634 11 12 13 14 15 11 C 0.000000 12 C 2.521871 0.000000 13 C 3.376541 1.552397 0.000000 14 C 4.787703 2.542295 1.564006 0.000000 15 C 5.880986 3.914509 2.559521 1.532902 0.000000 16 C 5.443590 2.965455 2.519293 1.503169 2.479274 17 C 7.205456 4.782392 4.812476 3.912269 4.669826 18 C 6.664823 4.379518 4.265425 3.667799 4.343457 19 C 10.365985 8.961025 8.922404 8.914773 9.256526 20 C 7.379210 5.359542 5.278034 4.930211 5.474257 21 C 8.372933 6.405180 6.524650 6.142684 6.763635 22 C 9.251389 7.484122 7.590636 7.340284 7.878862 23 C 9.248100 7.672084 7.623007 7.538119 7.927632 24 C 8.357988 6.825602 6.590680 6.593848 6.867440 25 C 7.381006 5.626831 5.335146 5.232168 5.557863 26 C 3.298514 2.514215 1.523577 2.534635 2.995327 27 C 3.715542 3.581479 2.532379 3.619859 3.661987 28 C 4.379193 4.721706 3.806811 4.767106 4.655395 29 C 4.687713 5.080768 4.350507 5.121816 5.094902 30 C 4.358260 4.392346 3.848281 4.420287 4.636209 31 C 3.667637 3.108357 2.562043 3.123455 3.614982 32 H 3.129842 4.455190 5.212029 6.625422 7.624773 33 H 1.081178 2.857385 3.579657 4.861536 5.901362 34 H 4.378965 2.657121 1.921961 2.475972 3.068859 35 H 4.904644 2.737497 2.167647 1.093602 2.154212 36 H 8.124707 5.740388 5.871775 4.948579 5.669388 37 H 8.619686 6.560813 6.817918 6.309390 7.041057 38 H 10.091679 8.347251 8.553586 8.271848 8.857521 39 H 8.604029 7.281118 6.931222 7.069760 7.210100 40 H 6.826536 5.136094 4.615972 4.607004 4.786422 41 H 4.003455 3.821817 2.723782 3.860114 3.813780 42 H 5.520010 6.128683 5.434352 6.172798 6.059309 43 H 5.007388 5.073219 4.697539 5.095315 5.349520 44 H 2.723466 1.091316 2.188169 2.813053 4.223481 45 H 3.300826 1.091453 2.176489 2.731044 4.174187 46 H 6.060771 4.218439 2.781334 2.167862 1.092443 47 H 6.834326 4.708121 3.511275 2.170684 1.092973 48 H 5.862044 4.237242 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735481 6.607680 5.696572 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719643 3.026247 2.501490 3.716134 1.402242 22 C 5.975443 4.403589 3.772378 2.451177 2.423296 23 C 6.322856 5.203690 4.267625 1.428957 2.798838 24 C 5.540657 4.941972 3.762319 2.451604 2.423591 25 C 4.157491 3.762154 2.485095 3.717190 1.401621 26 C 3.860761 6.240898 5.750920 10.286361 6.758525 27 C 4.869058 7.231765 6.548128 10.520067 7.364667 28 C 6.123422 8.524276 7.900750 11.855017 8.744369 29 C 6.573608 8.983662 8.547366 12.904730 9.541986 30 C 5.868580 8.213062 7.959340 12.724440 9.089801 31 C 4.527046 6.851256 6.606908 11.483762 7.761479 32 H 6.758531 7.930710 7.043815 8.882579 7.136752 33 H 5.722538 7.619960 7.213238 11.281424 8.075556 34 H 2.430956 4.179085 3.163855 7.097580 3.775253 35 H 2.118737 4.261010 4.330079 9.797714 5.699552 36 H 3.489918 1.080586 2.214890 6.603706 2.938923 37 H 4.826184 2.738211 2.728271 4.581821 2.162382 38 H 6.863467 5.067061 4.646696 2.673227 3.406842 39 H 6.182877 5.881433 4.632026 2.674418 3.407154 40 H 3.778455 4.032853 2.685236 4.591847 2.151397 41 H 4.886262 7.128788 6.269240 9.755597 6.899045 42 H 7.638088 10.050613 9.624048 13.922547 10.612538 43 H 6.513909 8.773875 8.661447 13.618660 9.866635 44 H 3.379840 5.135995 5.003894 9.875999 6.124075 45 H 2.551910 3.918832 3.530725 8.121776 4.475397 46 H 2.763980 4.793458 4.183917 8.566039 5.079270 47 H 2.689684 4.480808 4.392785 9.428154 5.578145 48 H 3.434282 5.703986 5.399764 10.234439 6.521949 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426822 1.400862 0.000000 25 C 2.414528 2.788912 2.410298 1.385654 0.000000 26 C 8.032240 9.073189 9.026366 7.917275 6.706589 27 C 8.697547 9.605093 9.358693 8.136148 7.051336 28 C 10.080341 10.988205 10.717688 9.473460 8.413027 29 C 10.841516 11.849034 11.704906 10.515443 9.373693 30 C 10.323871 11.431262 11.449933 10.355114 9.124468 31 C 8.970073 10.101217 10.181088 9.138490 7.876141 32 H 7.917214 8.365067 8.089104 7.319528 6.812185 33 H 9.096707 10.059785 10.113529 9.206232 8.149366 34 H 5.106734 6.000203 5.844636 4.726420 3.533594 35 H 6.800750 8.070074 8.397956 7.541054 6.166347 36 H 2.928522 4.248986 5.272020 5.286244 4.290057 37 H 1.085087 2.132822 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158353 3.409018 3.873519 39 H 3.873716 3.409324 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394010 2.142933 1.084233 41 H 8.249595 9.042494 8.664807 7.390226 6.406722 42 H 11.918929 12.915456 12.742524 11.532544 10.412703 43 H 11.054205 12.213804 12.315565 11.266716 10.003454 44 H 7.090844 8.248139 8.557967 7.779330 6.543240 45 H 5.418944 6.518598 6.814157 6.092898 4.902412 46 H 6.434524 7.421080 7.300055 6.144435 4.914844 47 H 6.773558 7.929207 8.084593 7.121572 5.810534 48 H 7.826558 8.928641 8.928150 7.816271 6.534868 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395957 2.380279 2.723385 2.395500 1.384939 32 H 5.626309 5.611798 6.434420 7.199638 7.211710 33 H 3.139102 3.651139 4.059759 4.058453 3.593012 34 H 3.193686 3.609097 4.993778 5.875527 5.632161 35 H 2.761126 4.038796 4.995883 5.052050 4.099010 36 H 7.294958 8.307920 9.595262 10.023948 9.208582 37 H 8.336517 9.142932 10.512573 11.159987 10.517923 38 H 10.052516 10.629914 12.015172 12.846565 12.382697 39 H 8.139611 8.173583 9.456797 10.591380 10.572993 40 H 5.885305 6.113582 7.452946 8.462799 8.305597 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411440 3.870182 3.380227 2.164331 1.084430 44 H 2.738362 3.986807 4.924685 4.980568 4.046574 45 H 3.459716 4.486824 5.711445 6.134234 5.429872 46 H 3.321292 3.651948 4.734082 5.439961 5.222889 47 H 4.004648 4.723699 5.636633 5.958200 5.404406 48 H 2.663040 3.187351 3.924803 4.234177 3.847354 31 32 33 34 35 31 C 0.000000 32 H 6.474736 0.000000 33 H 3.096644 4.161173 0.000000 34 H 4.431782 5.006260 4.955061 0.000000 35 H 2.827929 7.117711 4.774111 3.479571 0.000000 36 H 7.848877 8.734542 8.544513 5.221369 5.204331 37 H 9.140924 8.379609 9.278415 5.636647 6.814500 38 H 11.036700 9.124229 10.903812 7.024761 8.939319 39 H 9.433602 7.367294 9.477119 5.013453 8.079082 40 H 7.116503 6.442517 7.555991 2.745179 5.623869 41 H 3.368759 5.269156 4.209918 3.169421 4.519594 42 H 3.389588 7.981359 4.825467 6.929591 6.059130 43 H 2.135596 8.002026 4.102812 6.553202 4.570974 44 H 2.802976 5.152989 2.684235 3.639716 2.561260 45 H 4.102921 4.594126 3.789910 2.552692 3.023438 46 H 4.246934 7.399132 6.235514 2.645292 3.062039 47 H 4.425975 8.583116 6.822672 3.878724 2.513591 48 H 3.064514 7.871961 5.722041 3.742021 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306248 0.000000 38 H 4.708680 2.457353 0.000000 39 H 6.300843 4.958543 4.304358 0.000000 40 H 4.762376 4.299319 4.957738 2.473262 0.000000 41 H 8.205808 8.805894 10.089061 7.325678 5.423862 42 H 11.086977 12.243168 13.918255 11.567078 9.481697 43 H 9.720079 11.164939 13.133942 11.536929 9.226442 44 H 6.026930 7.105282 9.057703 8.292737 6.097812 45 H 4.824239 5.524291 7.339398 6.662781 4.587178 46 H 5.804912 6.869986 8.446142 6.371970 4.036486 47 H 5.371504 6.958579 8.857952 7.541248 5.154872 48 H 6.700667 8.106392 9.918055 8.081846 5.697025 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953017 2.522813 0.000000 44 H 4.472757 5.980394 4.525142 0.000000 45 H 4.562841 7.193157 6.080593 1.772827 0.000000 46 H 3.490853 6.395501 6.058336 4.762405 4.401566 47 H 4.892013 6.872576 5.984581 4.908074 4.821360 48 H 3.550090 5.131429 4.545190 4.413757 4.734835 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305668 0.0724291 0.0656209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9871541909 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= 0.000025 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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 640. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1351 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 640. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3130 1504. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 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 -0.000000052 0.000000111 -0.000000253 2 9 0.000000241 0.000000690 0.000000421 3 9 0.000000119 0.000000839 0.000000172 4 8 -0.000000014 0.000000138 0.000000089 5 7 0.000000478 0.000000019 0.000000454 6 7 0.000000074 -0.000000210 0.000000430 7 7 0.000000377 -0.000000012 0.000000722 8 7 -0.000000140 -0.000000126 -0.000000110 9 7 -0.000000412 -0.000001516 -0.000000764 10 6 0.000000297 -0.000000290 0.000000723 11 6 0.000000222 0.000000119 0.000000679 12 6 0.000000023 0.000000156 0.000000408 13 6 0.000000016 0.000000161 0.000000077 14 6 -0.000000024 0.000000419 -0.000000042 15 6 -0.000000080 0.000000508 -0.000000305 16 6 -0.000000044 0.000000095 -0.000000072 17 6 -0.000000093 -0.000000339 -0.000000136 18 6 -0.000000025 -0.000000274 -0.000000517 19 6 -0.000000336 -0.000001326 -0.000000645 20 6 -0.000000194 -0.000000601 -0.000000409 21 6 -0.000000216 -0.000000826 -0.000000353 22 6 -0.000000393 -0.000001023 -0.000000467 23 6 -0.000000277 -0.000001072 -0.000000673 24 6 -0.000000257 -0.000000824 -0.000000592 25 6 -0.000000285 -0.000000563 -0.000000484 26 6 0.000000074 0.000000549 0.000000226 27 6 0.000000060 0.000000602 0.000000166 28 6 0.000000196 0.000000784 0.000000245 29 6 0.000000175 0.000001019 0.000000363 30 6 0.000000222 0.000000982 0.000000411 31 6 0.000000238 0.000000684 0.000000415 32 1 0.000000303 -0.000000429 0.000000654 33 1 0.000000391 0.000000291 0.000000763 34 1 -0.000000032 -0.000000001 -0.000000176 35 1 0.000000039 0.000000437 0.000000067 36 1 -0.000000200 -0.000000379 -0.000000281 37 1 -0.000000204 -0.000000840 -0.000000335 38 1 -0.000000301 -0.000001254 -0.000000506 39 1 -0.000000321 -0.000000818 -0.000000653 40 1 -0.000000219 -0.000000396 -0.000000440 41 1 0.000000046 0.000000419 0.000000022 42 1 0.000000242 0.000001191 0.000000419 43 1 0.000000301 0.000001110 0.000000531 44 1 0.000000225 0.000000226 0.000000491 45 1 0.000000170 -0.000000110 0.000000241 46 1 -0.000000178 0.000000398 -0.000000385 47 1 -0.000000159 0.000000570 -0.000000388 48 1 -0.000000075 0.000000713 -0.000000208 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001516 RMS 0.000000480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000123 RMS 0.000000036 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= 1.91D-11 DEPred=-1.04D-11 R=-1.83D+00 Trust test=-1.83D+00 RLast= 6.94D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00208 0.00314 0.00342 0.00420 0.00693 Eigenvalues --- 0.00849 0.00956 0.01331 0.01483 0.01655 Eigenvalues --- 0.01805 0.01915 0.02037 0.02072 0.02078 Eigenvalues --- 0.02139 0.02150 0.02169 0.02184 0.02194 Eigenvalues --- 0.02203 0.02211 0.02219 0.02236 0.02242 Eigenvalues --- 0.02261 0.02269 0.02286 0.02295 0.02405 Eigenvalues --- 0.02449 0.02500 0.03199 0.04546 0.04780 Eigenvalues --- 0.04888 0.05064 0.05448 0.05546 0.05598 Eigenvalues --- 0.05845 0.05929 0.06537 0.06701 0.07449 Eigenvalues --- 0.07472 0.08510 0.08659 0.09840 0.12720 Eigenvalues --- 0.14921 0.15364 0.15819 0.15903 0.15961 Eigenvalues --- 0.15993 0.16001 0.16002 0.16010 0.16019 Eigenvalues --- 0.16028 0.16098 0.16137 0.16943 0.18126 Eigenvalues --- 0.19091 0.19489 0.20764 0.21668 0.22109 Eigenvalues --- 0.22191 0.22859 0.23070 0.23505 0.23795 Eigenvalues --- 0.24234 0.24562 0.24804 0.24900 0.25010 Eigenvalues --- 0.25114 0.25378 0.25755 0.26233 0.26706 Eigenvalues --- 0.27493 0.28591 0.29548 0.29970 0.30756 Eigenvalues --- 0.32719 0.33564 0.34462 0.34500 0.34552 Eigenvalues --- 0.34685 0.34731 0.34786 0.35066 0.35349 Eigenvalues --- 0.35419 0.35446 0.35482 0.35496 0.35556 Eigenvalues --- 0.35679 0.35915 0.35996 0.36440 0.37006 Eigenvalues --- 0.39749 0.40964 0.41539 0.42242 0.42531 Eigenvalues --- 0.42975 0.44035 0.45490 0.45689 0.46795 Eigenvalues --- 0.46915 0.46964 0.47452 0.47718 0.47839 Eigenvalues --- 0.48076 0.48761 0.49269 0.51544 0.51823 Eigenvalues --- 0.52971 0.54203 0.54352 0.56791 0.59576 Eigenvalues --- 0.62415 0.68012 1.26607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-2.68612067D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08477194D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002015 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 -0.00000 0.00000 -0.00000 -0.00000 3.27903 R2 3.23777 0.00000 0.00000 0.00000 0.00000 3.23777 R3 2.55707 -0.00000 0.00000 -0.00000 -0.00000 2.55707 R4 2.53667 0.00000 0.00000 -0.00000 -0.00000 2.53667 R5 2.64916 -0.00000 0.00000 0.00000 0.00000 2.64916 R6 1.84578 -0.00000 0.00000 -0.00000 -0.00000 1.84578 R7 2.54818 -0.00000 0.00000 -0.00000 -0.00000 2.54818 R8 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R9 2.72919 0.00000 0.00000 0.00000 0.00000 2.72919 R10 2.49586 -0.00000 0.00000 0.00000 0.00000 2.49586 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49618 0.00000 0.00000 0.00000 0.00000 2.49618 R13 2.46433 -0.00000 0.00000 0.00000 0.00000 2.46433 R14 2.60306 -0.00000 0.00000 -0.00000 -0.00000 2.60306 R15 2.19649 0.00000 0.00000 0.00000 0.00000 2.19649 R16 2.04433 0.00000 0.00000 0.00000 0.00000 2.04433 R17 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R18 2.93360 0.00000 0.00000 0.00000 0.00000 2.93361 R19 2.06229 -0.00000 0.00000 -0.00000 -0.00000 2.06229 R20 2.06255 -0.00000 0.00000 -0.00000 -0.00000 2.06255 R21 2.95554 -0.00000 0.00000 -0.00000 -0.00000 2.95554 R22 2.87914 -0.00000 0.00000 -0.00000 -0.00000 2.87914 R23 2.89676 0.00000 0.00000 0.00000 0.00000 2.89676 R24 2.84058 -0.00000 0.00000 0.00000 0.00000 2.84058 R25 2.06661 -0.00000 0.00000 0.00000 0.00000 2.06661 R26 2.06442 -0.00000 0.00000 0.00000 0.00000 2.06442 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06500 -0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59094 0.00000 0.00000 0.00000 0.00000 2.59095 R30 2.04201 0.00000 0.00000 -0.00000 -0.00000 2.04201 R31 2.77577 0.00000 0.00000 0.00000 0.00000 2.77577 R32 2.70034 0.00000 0.00000 0.00000 0.00000 2.70034 R33 2.64985 0.00000 0.00000 0.00000 0.00000 2.64985 R34 2.64868 -0.00000 0.00000 -0.00000 -0.00000 2.64868 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05052 0.00000 0.00000 -0.00000 -0.00000 2.05052 R37 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64725 0.00000 0.00000 -0.00000 -0.00000 2.64725 R40 2.61851 0.00000 0.00000 0.00000 0.00000 2.61851 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 2.63625 -0.00000 0.00000 0.00000 0.00000 2.63625 R44 2.63798 -0.00000 0.00000 -0.00000 -0.00000 2.63798 R45 2.61936 -0.00000 0.00000 -0.00000 -0.00000 2.61936 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61876 0.00000 0.00000 0.00000 0.00000 2.61876 R48 2.62818 0.00000 0.00000 -0.00000 -0.00000 2.62818 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61715 0.00000 0.00000 0.00000 0.00000 2.61715 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56465 -0.00000 0.00000 -0.00000 -0.00000 1.56465 A2 1.85758 0.00000 0.00000 -0.00000 -0.00000 1.85758 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.11036 -0.00000 0.00000 -0.00000 -0.00000 2.11036 A5 2.25826 0.00000 0.00000 0.00000 0.00000 2.25826 A6 1.78747 0.00000 0.00000 0.00000 0.00000 1.78747 A7 1.78454 -0.00000 0.00000 0.00000 0.00000 1.78454 A8 1.96018 -0.00000 0.00000 0.00000 0.00000 1.96018 A9 2.01053 -0.00000 0.00000 -0.00000 -0.00000 2.01053 A10 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A11 2.15121 0.00000 0.00000 0.00000 0.00000 2.15121 A12 1.92827 -0.00000 0.00000 -0.00000 -0.00000 1.92827 A13 2.14580 0.00000 0.00000 0.00000 0.00000 2.14580 A14 2.20906 0.00000 0.00000 0.00000 0.00000 2.20906 A15 1.96613 -0.00000 0.00000 -0.00000 -0.00000 1.96613 A16 1.90001 0.00000 0.00000 0.00000 0.00000 1.90001 A17 1.85811 0.00000 0.00000 -0.00000 -0.00000 1.85811 A18 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A19 1.91261 0.00000 0.00000 -0.00000 -0.00000 1.91261 A20 1.89580 -0.00000 0.00000 0.00000 0.00000 1.89580 A21 1.91772 -0.00000 0.00000 -0.00000 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D121 3.13842 0.00000 0.00000 0.00000 0.00000 3.13842 D122 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D123 -0.00389 -0.00000 0.00000 0.00000 0.00000 -0.00389 D124 3.14058 -0.00000 0.00000 -0.00000 -0.00000 3.14058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000117 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-9.766682D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963928 7.975237 6.692538 2 9 0 -2.001262 10.812195 2.800646 3 9 0 2.380789 9.369811 -0.041611 4 8 0 1.081695 8.427957 4.472778 5 7 0 1.113061 11.199952 5.092889 6 7 0 2.115474 10.928006 5.952830 7 7 0 2.702493 12.609293 4.559575 8 7 0 -0.488441 7.381189 6.490048 9 7 0 3.763519 4.213862 11.973991 10 6 0 3.041952 11.797876 5.593179 11 6 0 1.480429 12.199214 4.271080 12 6 0 -0.110829 10.433500 5.113687 13 6 0 -0.055747 9.193710 4.181044 14 6 0 -1.351871 8.340594 4.376922 15 6 0 -1.362350 7.116076 3.454840 16 6 0 -1.474213 7.892842 5.806631 17 6 0 -2.183560 7.277739 8.049044 18 6 0 -0.863939 7.032998 7.768804 19 6 0 2.979739 4.694530 11.262892 20 6 0 0.123598 6.439555 8.679949 21 6 0 -0.114772 6.363652 10.059695 22 6 0 0.815693 5.790163 10.909670 23 6 0 2.015252 5.284742 10.389202 24 6 0 2.268876 5.362430 9.013682 25 6 0 1.328763 5.935262 8.172201 26 6 0 0.065414 9.648017 2.731833 27 6 0 1.181926 9.294128 1.974003 28 6 0 1.294465 9.726221 0.661787 29 6 0 0.328217 10.510801 0.052515 30 6 0 -0.790363 10.871020 0.796338 31 6 0 -0.900857 10.438656 2.107409 32 1 0 3.995473 11.851805 6.101318 33 1 0 0.834195 12.593227 3.499017 34 1 0 0.907117 7.988421 5.327388 35 1 0 -2.211777 8.973382 4.140054 36 1 0 -2.733603 7.070144 8.955699 37 1 0 -1.028475 6.771458 10.479522 38 1 0 0.624281 5.738276 11.976022 39 1 0 3.197555 4.971617 8.611799 40 1 0 1.519905 5.989491 7.106329 41 1 0 1.956953 8.682330 2.418510 42 1 0 0.450734 10.829926 -0.976325 43 1 0 -1.578965 11.482782 0.372261 44 1 0 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6.330189 9.522013 4.977406 5.915261 18 C 2.540889 6.344953 8.774482 4.073720 5.332219 19 C 8.184030 11.569174 12.247807 7.977888 9.158272 20 C 3.980067 7.628971 9.473484 4.750998 6.042137 21 C 4.696024 8.720216 10.830567 6.075075 7.040351 22 C 6.069949 9.945467 11.627293 6.961487 7.949163 23 C 6.759906 10.211332 11.208178 6.764274 7.990907 24 C 6.292591 9.302464 9.903028 5.605949 7.126373 25 C 4.977760 7.982928 8.964909 4.467696 6.102922 26 C 5.259496 2.373014 3.623582 2.356324 3.013413 27 C 6.418112 3.622230 2.346423 2.646540 3.655729 28 C 7.587479 4.076257 1.342347 4.031676 4.673270 29 C 7.833085 3.615181 2.350270 4.944157 5.147454 30 C 6.919186 2.342432 3.607214 4.794723 4.710793 31 C 5.598938 1.353145 4.065700 3.683530 3.680832 32 H 7.988153 6.923587 6.819316 4.781734 3.122521 33 H 6.778655 3.420469 5.031741 4.284734 2.135278 34 H 4.104729 4.776692 5.736383 0.976743 3.226660 35 H 2.842042 2.284636 6.223756 3.354870 4.113399 36 H 2.448293 7.240438 10.601748 6.041253 6.839111 37 H 4.419989 8.731495 11.360843 6.578585 7.294762 38 H 6.767159 10.808591 12.676626 7.983877 8.800360 39 H 7.118228 9.742153 9.741289 5.792637 7.451174 40 H 4.921298 7.361792 7.953661 3.615762 5.600747 41 H 6.556094 4.511077 2.589298 2.247398 3.768670 42 H 8.866828 4.503122 2.594368 5.988346 6.116450 43 H 7.359817 2.554423 4.507282 5.764140 5.441629 44 H 4.149895 2.310158 6.143989 3.358791 2.072647 45 H 3.491399 3.838471 6.765822 2.722264 2.042161 46 H 4.205783 4.649471 5.472876 2.618296 5.172281 47 H 3.463371 4.388215 6.570839 3.938014 5.954073 48 H 4.608654 3.470422 4.877694 3.354516 5.254031 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432706 6.421982 0.000000 9 N 9.167888 11.250893 7.627893 0.000000 10 C 1.320751 1.357191 5.724960 9.937438 0.000000 11 C 2.201712 1.320922 5.658060 11.327541 2.085035 12 C 2.430045 3.599430 3.369505 10.037840 3.468639 13 C 3.295634 4.406515 2.967147 10.005783 4.286203 14 C 4.604418 5.890078 2.476140 10.045525 5.721691 15 C 5.732890 6.922342 3.169619 10.357283 6.774187 16 C 4.703132 6.422222 1.304069 8.888479 5.974161 17 C 6.016664 8.029655 2.305341 7.756307 7.332726 18 C 5.229316 7.356198 1.377481 6.858899 6.534017 19 C 8.234072 10.375683 6.482781 1.162331 9.088841 20 C 5.617022 7.854543 2.461083 5.390125 6.837875 21 C 6.532508 8.786144 3.730601 4.829831 7.710088 22 C 7.256523 9.507063 4.874955 3.508159 8.325498 23 C 7.178988 9.386474 5.085958 2.591288 8.153334 24 C 6.353581 8.517283 4.248166 3.509501 7.328878 25 C 5.520147 7.712386 2.867503 4.831652 6.629978 26 C 4.026902 4.366232 4.423737 11.341231 4.654995 27 C 4.401378 4.470752 5.181131 11.509712 4.777748 28 C 5.487575 5.048504 6.530434 12.823740 5.627086 29 C 6.179164 5.509487 7.204390 13.913099 6.302371 30 C 5.919168 5.420663 6.684939 13.783886 6.209298 31 C 4.911718 4.869180 5.359638 12.563992 5.435422 32 H 2.099964 2.150013 6.343737 9.637441 1.081812 33 H 3.230455 2.148390 6.153128 12.272730 3.145201 34 H 3.239207 5.016509 1.915226 8.159881 4.374941 35 H 5.082500 6.127470 3.320759 10.942018 6.139299 36 H 6.885772 8.919597 3.349169 7.712394 8.186269 37 H 6.903061 9.112969 4.071770 5.633644 8.106145 38 H 8.089240 10.321508 5.833800 3.489793 9.127133 39 H 6.612079 8.660237 4.888193 3.492684 7.465526 40 H 5.106290 7.190705 2.519936 5.646308 6.192219 41 H 4.190419 4.534427 4.924463 10.702248 4.578468 42 H 7.127003 6.235604 8.277836 14.915011 7.128094 43 H 6.715609 6.093727 7.445780 14.696240 6.979266 44 H 3.257740 3.958140 4.082528 10.968942 4.115929 45 H 2.515377 4.185040 2.759197 9.212358 3.745353 46 H 5.631215 6.950422 2.986334 9.629686 6.655985 47 H 6.631675 7.912924 3.468297 10.537648 7.735495 48 H 6.078910 6.931772 4.176433 11.319066 6.977639 11 12 13 14 15 11 C 0.000000 12 C 2.521871 0.000000 13 C 3.376536 1.552397 0.000000 14 C 4.787700 2.542295 1.564006 0.000000 15 C 5.880981 3.914509 2.559521 1.532902 0.000000 16 C 5.443590 2.965457 2.519293 1.503169 2.479273 17 C 7.205466 4.782401 4.812479 3.912269 4.669821 18 C 6.664828 4.379524 4.265428 3.667799 4.343455 19 C 10.365986 8.961033 8.922408 8.914775 9.256527 20 C 7.379213 5.359549 5.278037 4.930212 5.474256 21 C 8.372964 6.405206 6.524665 6.142688 6.763630 22 C 9.251416 7.484146 7.590649 7.340288 7.878858 23 C 9.248102 7.672091 7.623011 7.538120 7.927632 24 C 8.357963 6.825592 6.590673 6.593846 6.867445 25 C 7.380979 5.626818 5.335137 5.232166 5.557869 26 C 3.298509 2.514215 1.523577 2.534634 2.995325 27 C 3.715533 3.581480 2.532380 3.619858 3.661985 28 C 4.379186 4.721707 3.806811 4.767105 4.655392 29 C 4.687710 5.080768 4.350507 5.121815 5.094899 30 C 4.358260 4.392345 3.848281 4.420286 4.636206 31 C 3.667636 3.108356 2.562043 3.123455 3.614981 32 H 3.129842 4.455190 5.212034 6.625423 7.624778 33 H 1.081178 2.857386 3.579647 4.861532 5.901351 34 H 4.378955 2.657121 1.921960 2.475972 3.068860 35 H 4.904645 2.737497 2.167646 1.093602 2.154212 36 H 8.124720 5.740397 5.871778 4.948578 5.669382 37 H 8.619739 6.560854 6.817942 6.309397 7.041050 38 H 10.091722 8.347284 8.553604 8.271853 8.857515 39 H 8.603983 7.281096 6.931207 7.069757 7.210108 40 H 6.826482 5.136061 4.615949 4.606999 4.786434 41 H 4.003444 3.821818 2.723783 3.860113 3.813778 42 H 5.520008 6.128683 5.434352 6.172796 6.059306 43 H 5.007390 5.073218 4.697539 5.095315 5.349518 44 H 2.723471 1.091316 2.188170 2.813055 4.223483 45 H 3.300828 1.091452 2.176489 2.731043 4.174186 46 H 6.060764 4.218441 2.781335 2.167862 1.092443 47 H 6.834322 4.708121 3.511275 2.170683 1.092973 48 H 5.862038 4.237242 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735482 6.607680 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719646 3.026244 2.501491 3.716134 1.402242 22 C 5.975445 4.403587 3.772379 2.451177 2.423296 23 C 6.322856 5.203691 4.267626 1.428957 2.798839 24 C 5.540657 4.941975 3.762320 2.451604 2.423591 25 C 4.157489 3.762157 2.485095 3.717191 1.401621 26 C 3.860761 6.240900 5.750922 10.286365 6.758528 27 C 4.869057 7.231766 6.548129 10.520071 7.364669 28 C 6.123421 8.524277 7.900750 11.855020 8.744371 29 C 6.573607 8.983662 8.547366 12.904733 9.541987 30 C 5.868580 8.213063 7.959341 12.724443 9.089803 31 C 4.527046 6.851259 6.606910 11.483766 7.761481 32 H 6.758528 7.930710 7.043813 8.882576 7.136750 33 H 5.722539 7.619974 7.213244 11.281425 8.075561 34 H 2.430955 4.179086 3.163857 7.097584 3.775255 35 H 2.118737 4.261009 4.330079 9.797716 5.699552 36 H 3.489918 1.080586 2.214891 6.603707 2.938924 37 H 4.826189 2.738204 2.728272 4.581821 2.162382 38 H 6.863470 5.067057 4.646696 2.673227 3.406842 39 H 6.182875 5.881436 4.632026 2.674419 3.407154 40 H 3.778452 4.032858 2.685236 4.591847 2.151397 41 H 4.886261 7.128789 6.269240 9.755600 6.899046 42 H 7.638087 10.050613 9.624049 13.922550 10.612540 43 H 6.513910 8.773877 8.661449 13.618664 9.866637 44 H 3.379844 5.136007 5.003903 9.876007 6.124084 45 H 2.551911 3.918843 3.530733 8.121784 4.475406 46 H 2.763979 4.793452 4.183915 8.566040 5.079269 47 H 2.689683 4.480800 4.392782 9.428154 5.578143 48 H 3.434282 5.703981 5.399762 10.234441 6.521949 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426822 1.400862 0.000000 25 C 2.414528 2.788911 2.410298 1.385655 0.000000 26 C 8.032253 9.073201 9.026369 7.917268 6.706580 27 C 8.697559 9.605105 9.358695 8.136141 7.051326 28 C 10.080352 10.988216 10.717690 9.473453 8.413018 29 C 10.841528 11.849045 11.704909 10.515436 9.373685 30 C 10.323884 11.431273 11.449936 10.355108 9.124460 31 C 8.970086 10.101229 10.181091 9.138484 7.876133 32 H 7.917240 8.365091 8.089100 7.319494 6.812150 33 H 9.096738 10.059812 10.113531 9.206208 8.149341 34 H 5.106747 6.000214 5.844640 4.726414 3.533584 35 H 6.800755 8.070078 8.397958 7.541053 6.166345 36 H 2.928517 4.248983 5.272022 5.286250 4.290063 37 H 1.085087 2.132821 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158354 3.409018 3.873519 39 H 3.873716 3.409324 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394009 2.142933 1.084233 41 H 8.249607 9.042505 8.664810 7.390218 6.406713 42 H 11.918941 12.915467 12.742527 11.532537 10.412695 43 H 11.054218 12.213816 12.315568 11.266710 10.003446 44 H 7.090871 8.248163 8.557975 7.779322 6.543229 45 H 5.418973 6.518623 6.814165 6.092888 4.902398 46 H 6.434517 7.421075 7.300056 6.144442 4.914852 47 H 6.773546 7.929197 8.084593 7.121582 5.810544 48 H 7.826555 8.928638 8.928151 7.816275 6.534873 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395956 2.380279 2.723385 2.395500 1.384939 32 H 5.626320 5.611816 6.434442 7.199659 7.211726 33 H 3.139086 3.651115 4.059735 4.058435 3.593002 34 H 3.193686 3.609097 4.993778 5.875526 5.632160 35 H 2.761126 4.038796 4.995883 5.052049 4.099010 36 H 7.294960 8.307921 9.595262 10.023949 9.208584 37 H 8.336538 9.142953 10.512593 11.160008 10.517945 38 H 10.052534 10.629931 12.015189 12.846582 12.382714 39 H 8.139596 8.173567 9.456781 10.591365 10.572979 40 H 5.885284 6.113560 7.452925 8.462780 8.305579 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411440 3.870182 3.380227 2.164331 1.084429 44 H 2.738362 3.986808 4.924685 4.980568 4.046573 45 H 3.459715 4.486824 5.711446 6.134234 5.429871 46 H 3.321292 3.651946 4.734080 5.439959 5.222888 47 H 4.004646 4.723696 5.636630 5.958197 5.404403 48 H 2.663039 3.187348 3.924800 4.234173 3.847352 31 32 33 34 35 31 C 0.000000 32 H 6.474747 0.000000 33 H 3.096636 4.161173 0.000000 34 H 4.431781 5.006260 4.955047 0.000000 35 H 2.827930 7.117712 4.774112 3.479570 0.000000 36 H 7.848879 8.734542 8.544531 5.221371 5.204330 37 H 9.140946 8.379657 9.278469 5.636666 6.814508 38 H 11.036718 9.124271 10.903854 7.024777 8.939325 39 H 9.433588 7.367236 9.477075 5.013439 8.079078 40 H 7.116485 6.442453 7.555940 2.745152 5.623863 41 H 3.368759 5.269176 4.209893 3.169421 4.519594 42 H 3.389588 7.981382 4.825449 6.929591 6.059130 43 H 2.135596 8.002040 4.102808 6.553201 4.570974 44 H 2.802975 5.152988 2.684244 3.639717 2.561261 45 H 4.102920 4.594121 3.789914 2.552692 3.023435 46 H 4.246934 7.399139 6.235500 2.645294 3.062039 47 H 4.425973 8.583119 6.822664 3.878725 2.513590 48 H 3.064512 7.871969 5.722028 3.742022 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306233 0.000000 38 H 4.708673 2.457352 0.000000 39 H 6.300850 4.958543 4.304358 0.000000 40 H 4.762385 4.299319 4.957738 2.473261 0.000000 41 H 8.205808 8.805914 10.089078 7.325661 5.423839 42 H 11.086977 12.243188 13.918273 11.567063 9.481679 43 H 9.720081 11.164960 13.133960 11.536915 9.226425 44 H 6.026942 7.105325 9.057737 8.292717 6.097784 45 H 4.824251 5.524337 7.339433 6.662759 4.587145 46 H 5.804905 6.869977 8.446134 6.371980 4.036502 47 H 5.371495 6.958560 8.857937 7.541264 5.154895 48 H 6.700661 8.106387 9.918051 8.081852 5.697033 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953017 2.522812 0.000000 44 H 4.472759 5.980394 4.525141 0.000000 45 H 4.562842 7.193157 6.080592 1.772827 0.000000 46 H 3.490852 6.395498 6.058334 4.762407 4.401567 47 H 4.892011 6.872572 5.984579 4.908075 4.821359 48 H 3.550088 5.131426 4.545188 4.413758 4.734834 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305668 0.0724291 0.0656209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9869523060 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= -0.000024 -0.000004 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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3310. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 1363 733. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3310. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3638 725. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 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 -0.000000004 -0.000000016 0.000000018 2 9 0.000000187 0.000000701 0.000000407 3 9 0.000000092 0.000000862 0.000000189 4 8 0.000000048 0.000000132 -0.000000153 5 7 -0.000000041 0.000000012 0.000000474 6 7 0.000000364 -0.000000322 0.000000572 7 7 0.000000267 -0.000000112 0.000000852 8 7 0.000000052 -0.000000177 -0.000000266 9 7 -0.000000454 -0.000001483 -0.000000811 10 6 0.000000288 -0.000000162 0.000000492 11 6 0.000000523 0.000000183 0.000000703 12 6 0.000000259 0.000000032 0.000000287 13 6 0.000000132 0.000000368 0.000000178 14 6 0.000000038 0.000000267 -0.000000084 15 6 -0.000000126 0.000000525 -0.000000248 16 6 -0.000000247 0.000000153 -0.000000240 17 6 -0.000000117 -0.000000203 -0.000000386 18 6 -0.000000352 -0.000000377 0.000000028 19 6 -0.000000214 -0.000001407 -0.000000559 20 6 -0.000000217 -0.000000554 -0.000000382 21 6 -0.000000233 -0.000000794 -0.000000499 22 6 -0.000000303 -0.000001022 -0.000000508 23 6 -0.000000415 -0.000001015 -0.000000571 24 6 -0.000000317 -0.000000824 -0.000000693 25 6 -0.000000253 -0.000000596 -0.000000461 26 6 0.000000143 0.000000510 0.000000216 27 6 0.000000165 0.000000544 0.000000098 28 6 0.000000085 0.000000845 0.000000197 29 6 0.000000249 0.000000989 0.000000398 30 6 0.000000277 0.000000945 0.000000414 31 6 0.000000106 0.000000802 0.000000263 32 1 0.000000248 -0.000000447 0.000000641 33 1 0.000000339 0.000000335 0.000000772 34 1 -0.000000080 -0.000000074 0.000000028 35 1 0.000000046 0.000000496 0.000000063 36 1 -0.000000086 -0.000000386 -0.000000347 37 1 -0.000000157 -0.000000801 -0.000000336 38 1 -0.000000265 -0.000001227 -0.000000499 39 1 -0.000000310 -0.000000864 -0.000000625 40 1 -0.000000232 -0.000000427 -0.000000490 41 1 0.000000030 0.000000429 0.000000068 42 1 0.000000250 0.000001183 0.000000451 43 1 0.000000288 0.000001109 0.000000546 44 1 0.000000212 0.000000235 0.000000446 45 1 0.000000102 -0.000000067 0.000000359 46 1 -0.000000135 0.000000416 -0.000000378 47 1 -0.000000164 0.000000557 -0.000000395 48 1 -0.000000066 0.000000726 -0.000000227 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001483 RMS 0.000000483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000176 RMS 0.000000046 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= -4.55D-13 DEPred=-9.77D-12 R= 4.66D-02 Trust test= 4.66D-02 RLast= 6.75D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00208 0.00314 0.00342 0.00420 0.00693 Eigenvalues --- 0.00849 0.00956 0.01331 0.01483 0.01655 Eigenvalues --- 0.01805 0.01915 0.02037 0.02072 0.02078 Eigenvalues --- 0.02139 0.02150 0.02169 0.02184 0.02194 Eigenvalues --- 0.02203 0.02211 0.02219 0.02236 0.02242 Eigenvalues --- 0.02261 0.02269 0.02286 0.02295 0.02405 Eigenvalues --- 0.02449 0.02500 0.03199 0.04546 0.04780 Eigenvalues --- 0.04888 0.05064 0.05448 0.05546 0.05598 Eigenvalues --- 0.05845 0.05929 0.06537 0.06701 0.07449 Eigenvalues --- 0.07472 0.08510 0.08659 0.09840 0.12720 Eigenvalues --- 0.14921 0.15364 0.15819 0.15903 0.15961 Eigenvalues --- 0.15993 0.16001 0.16002 0.16010 0.16019 Eigenvalues --- 0.16028 0.16098 0.16137 0.16943 0.18126 Eigenvalues --- 0.19091 0.19489 0.20764 0.21668 0.22109 Eigenvalues --- 0.22191 0.22859 0.23070 0.23505 0.23795 Eigenvalues --- 0.24234 0.24562 0.24804 0.24900 0.25010 Eigenvalues --- 0.25114 0.25378 0.25755 0.26233 0.26706 Eigenvalues --- 0.27493 0.28591 0.29548 0.29970 0.30756 Eigenvalues --- 0.32719 0.33564 0.34462 0.34500 0.34552 Eigenvalues --- 0.34685 0.34731 0.34786 0.35066 0.35349 Eigenvalues --- 0.35419 0.35446 0.35482 0.35496 0.35556 Eigenvalues --- 0.35679 0.35915 0.35996 0.36440 0.37006 Eigenvalues --- 0.39749 0.40964 0.41539 0.42242 0.42531 Eigenvalues --- 0.42975 0.44035 0.45490 0.45689 0.46795 Eigenvalues --- 0.46915 0.46964 0.47452 0.47718 0.47839 Eigenvalues --- 0.48076 0.48761 0.49269 0.51544 0.51823 Eigenvalues --- 0.52971 0.54203 0.54352 0.56791 0.59576 Eigenvalues --- 0.62415 0.68012 1.26607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-3.56339574D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08477190D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002220 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 0.00000 0.00000 0.00000 0.00000 3.27903 R2 3.23777 -0.00000 0.00000 -0.00000 -0.00000 3.23777 R3 2.55707 0.00000 0.00000 0.00000 0.00000 2.55707 R4 2.53667 -0.00000 0.00000 0.00000 0.00000 2.53667 R5 2.64916 0.00000 0.00000 -0.00000 -0.00000 2.64916 R6 1.84578 0.00000 0.00000 0.00000 0.00000 1.84578 R7 2.54818 0.00000 0.00000 0.00000 0.00000 2.54818 R8 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R9 2.72919 -0.00000 0.00000 -0.00000 -0.00000 2.72919 R10 2.49586 0.00000 0.00000 -0.00000 -0.00000 2.49586 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49618 -0.00000 0.00000 -0.00000 -0.00000 2.49618 R13 2.46433 0.00000 0.00000 0.00000 0.00000 2.46433 R14 2.60306 0.00000 0.00000 0.00000 0.00000 2.60306 R15 2.19649 -0.00000 0.00000 -0.00000 -0.00000 2.19649 R16 2.04433 -0.00000 0.00000 -0.00000 -0.00000 2.04433 R17 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R18 2.93361 -0.00000 0.00000 -0.00000 -0.00000 2.93360 R19 2.06229 0.00000 0.00000 0.00000 0.00000 2.06229 R20 2.06255 0.00000 0.00000 0.00000 0.00000 2.06255 R21 2.95554 0.00000 0.00000 0.00000 0.00000 2.95554 R22 2.87914 0.00000 0.00000 0.00000 0.00000 2.87914 R23 2.89676 -0.00000 0.00000 -0.00000 -0.00000 2.89676 R24 2.84058 0.00000 0.00000 -0.00000 -0.00000 2.84058 R25 2.06661 0.00000 0.00000 0.00000 0.00000 2.06661 R26 2.06442 0.00000 0.00000 0.00000 0.00000 2.06442 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59095 -0.00000 0.00000 -0.00000 -0.00000 2.59094 R30 2.04201 -0.00000 0.00000 -0.00000 -0.00000 2.04201 R31 2.77577 -0.00000 0.00000 -0.00000 -0.00000 2.77577 R32 2.70034 0.00000 0.00000 0.00000 0.00000 2.70034 R33 2.64985 -0.00000 0.00000 -0.00000 -0.00000 2.64985 R34 2.64868 0.00000 0.00000 0.00000 0.00000 2.64868 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05052 -0.00000 0.00000 0.00000 0.00000 2.05052 R37 2.64918 0.00000 0.00000 -0.00000 -0.00000 2.64918 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64725 0.00000 0.00000 0.00000 0.00000 2.64725 R40 2.61851 0.00000 0.00000 -0.00000 -0.00000 2.61851 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 2.63625 0.00000 0.00000 0.00000 0.00000 2.63625 R44 2.63798 0.00000 0.00000 0.00000 0.00000 2.63798 R45 2.61936 -0.00000 0.00000 0.00000 0.00000 2.61936 R46 2.04628 0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61876 -0.00000 0.00000 -0.00000 -0.00000 2.61876 R48 2.62818 -0.00000 0.00000 0.00000 0.00000 2.62818 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61715 -0.00000 0.00000 -0.00000 -0.00000 2.61715 R51 2.04927 -0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56465 0.00000 0.00000 0.00000 0.00000 1.56465 A2 1.85758 -0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.01441 D103 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D104 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D105 -0.01260 -0.00000 0.00000 -0.00000 -0.00000 -0.01260 D106 3.12606 -0.00000 0.00000 -0.00000 -0.00000 3.12606 D107 -3.13848 -0.00000 0.00000 0.00000 0.00000 -3.13848 D108 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D109 3.14106 -0.00000 0.00000 -0.00000 -0.00000 3.14106 D110 -0.00037 -0.00000 0.00000 -0.00000 -0.00000 -0.00037 D111 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D112 -3.14090 0.00000 0.00000 0.00000 0.00000 -3.14090 D113 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14117 D114 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D115 0.00026 -0.00000 0.00000 -0.00000 -0.00000 0.00026 D116 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D117 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D118 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D120 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D121 3.13842 -0.00000 0.00000 -0.00000 -0.00000 3.13842 D122 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D123 -0.00389 0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14058 0.00000 0.00000 0.00000 0.00000 3.14058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000128 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.176761D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963928 7.975236 6.692536 2 9 0 -2.001263 10.812189 2.800645 3 9 0 2.380801 9.369825 -0.041603 4 8 0 1.081696 8.427953 4.472778 5 7 0 1.113053 11.199952 5.092893 6 7 0 2.115475 10.928000 5.952822 7 7 0 2.702473 12.609307 4.559583 8 7 0 -0.488442 7.381180 6.490044 9 7 0 3.763518 4.213862 11.973989 10 6 0 3.041945 11.797878 5.593173 11 6 0 1.480409 12.199226 4.271093 12 6 0 -0.110832 10.433493 5.113691 13 6 0 -0.055746 9.193706 4.181044 14 6 0 -1.351869 8.340587 4.376918 15 6 0 -1.362343 7.116070 3.454835 16 6 0 -1.474214 7.892834 5.806626 17 6 0 -2.183559 7.277742 8.049043 18 6 0 -0.863940 7.032996 7.768802 19 6 0 2.979738 4.694529 11.262891 20 6 0 0.123598 6.439554 8.679947 21 6 0 -0.114755 6.363689 10.059698 22 6 0 0.815710 5.790200 10.909673 23 6 0 2.015251 5.284741 10.389201 24 6 0 2.268857 5.362392 9.013675 25 6 0 1.328745 5.935224 8.172194 26 6 0 0.065417 9.648017 2.731834 27 6 0 1.181932 9.294134 1.974007 28 6 0 1.294474 9.726231 0.661792 29 6 0 0.328225 10.510809 0.052519 30 6 0 -0.790359 10.871022 0.796340 31 6 0 -0.900855 10.438655 2.107410 32 1 0 3.995471 11.851806 6.101304 33 1 0 0.834165 12.593247 3.499042 34 1 0 0.907118 7.988416 5.327387 35 1 0 -2.211776 8.973374 4.140048 36 1 0 -2.733600 7.070149 8.955700 37 1 0 -1.028443 6.771526 10.479527 38 1 0 0.624312 5.738343 11.976029 39 1 0 3.197523 4.971550 8.611789 40 1 0 1.519873 5.989425 7.106317 41 1 0 1.956959 8.682337 2.418515 42 1 0 0.450744 10.829937 -0.976319 43 1 0 -1.578961 11.482783 0.372262 44 1 0 -0.940228 11.085488 4.834447 45 1 0 -0.254948 10.108832 6.145725 46 1 0 -0.479312 6.499201 3.636940 47 1 0 -2.254891 6.511459 3.634819 48 1 0 -1.362581 7.423908 2.406341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911400 0.000000 3 F 8.709744 5.418604 0.000000 4 O 4.636740 4.240901 4.791078 0.000000 5 N 5.438697 3.886351 5.596392 2.840688 0.000000 6 N 5.921683 5.186247 6.199309 3.083742 1.348438 7 N 7.624448 5.333726 5.636367 4.485329 2.190196 8 N 2.553808 5.260429 7.406057 2.762323 4.370336 9 N 9.343459 12.685459 13.148016 9.012154 10.157751 10 C 7.203590 5.848397 6.171163 4.056385 2.080486 11 C 6.592239 4.025932 5.235988 3.797651 1.344937 12 C 4.083618 3.011199 5.823803 2.419728 1.444225 13 C 4.031102 2.882711 4.878374 1.401878 2.494510 14 C 2.845049 3.002527 5.874988 2.437019 3.842451 15 C 3.712944 3.807556 5.596036 2.954754 5.048655 16 C 1.735187 4.223309 7.158522 2.932266 4.259154 17 C 1.713355 6.330184 9.522014 4.977404 5.915252 18 C 2.540889 6.344950 8.774483 4.073718 5.332215 19 C 8.184030 11.569172 12.247804 7.977885 9.158270 20 C 3.980067 7.628968 9.473483 4.750995 6.042132 21 C 4.696024 8.720201 10.830556 6.075060 7.040320 22 C 6.069950 9.945454 11.627282 6.961474 7.949136 23 C 6.759905 10.211329 11.208176 6.764271 7.990904 24 C 6.292590 9.302471 9.903036 5.605958 7.126396 25 C 4.977758 7.982937 8.964919 4.467708 6.102948 26 C 5.259495 2.373014 3.623582 2.356324 3.013411 27 C 6.418113 3.622230 2.346423 2.646539 3.655727 28 C 7.587480 4.076257 1.342347 4.031676 4.673267 29 C 7.833085 3.615181 2.350270 4.944157 5.147450 30 C 6.919184 2.342432 3.607214 4.794723 4.710790 31 C 5.598936 1.353145 4.065700 3.683530 3.680830 32 H 7.988153 6.923581 6.819288 4.781731 3.122521 33 H 6.778639 3.420465 5.031769 4.284753 2.135278 34 H 4.104729 4.776693 5.736383 0.976743 3.226664 35 H 2.842043 2.284635 6.223756 3.354870 4.113399 36 H 2.448294 7.240434 10.601748 6.041251 6.839100 37 H 4.419991 8.731470 11.360823 6.578562 7.294710 38 H 6.767160 10.808573 12.676609 7.983858 8.800319 39 H 7.118226 9.742168 9.741307 5.792656 7.451217 40 H 4.921294 7.361811 7.953683 3.615791 5.600801 41 H 6.556095 4.511077 2.589298 2.247397 3.768668 42 H 8.866829 4.503122 2.594367 5.988346 6.116446 43 H 7.359815 2.554423 4.507282 5.764140 5.441626 44 H 4.149882 2.310160 6.143989 3.358791 2.072646 45 H 3.491390 3.838475 6.765821 2.722264 2.042162 46 H 4.205790 4.649472 5.472879 2.618292 5.172281 47 H 3.463382 4.388217 6.570843 3.938012 5.954074 48 H 4.608660 3.470423 4.877697 3.354513 5.254031 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432711 6.421988 0.000000 9 N 9.167887 11.250900 7.627892 0.000000 10 C 1.320751 1.357191 5.724966 9.937444 0.000000 11 C 2.201712 1.320921 5.658064 11.327544 2.085035 12 C 2.430046 3.599429 3.369503 10.037834 3.468639 13 C 3.295629 4.406517 2.967146 10.005779 4.286200 14 C 4.604417 5.890079 2.476140 10.045523 5.721691 15 C 5.732884 6.922345 3.169618 10.357280 6.774184 16 C 4.703134 6.422224 1.304069 8.888478 5.974164 17 C 6.016662 8.029647 2.305341 7.756307 7.332723 18 C 5.229317 7.356198 1.377481 6.858898 6.534019 19 C 8.234072 10.375690 6.482780 1.162331 9.088847 20 C 5.617022 7.854544 2.461082 5.390125 6.837877 21 C 6.532480 8.786114 3.730598 4.829832 7.710060 22 C 7.256498 9.507037 4.874952 3.508159 8.325473 23 C 7.178988 9.386479 5.085957 2.591289 8.153339 24 C 6.353609 8.517320 4.248167 3.509500 7.328914 25 C 5.520178 7.712424 2.867506 4.831652 6.630017 26 C 4.026892 4.366231 4.423737 11.341227 4.654985 27 C 4.401362 4.470752 5.181132 11.509709 4.777735 28 C 5.487557 5.048501 6.530434 12.823736 5.627068 29 C 6.179149 5.509480 7.204390 13.913096 6.302355 30 C 5.919157 5.420655 6.684939 13.783883 6.209285 31 C 4.911710 4.869174 5.359638 12.563989 5.435412 32 H 2.099964 2.150013 6.343744 9.637449 1.081812 33 H 3.230455 2.148390 6.153131 12.272732 3.145201 34 H 3.239205 5.016519 1.915227 8.159878 4.374944 35 H 5.082500 6.127468 3.320759 10.942017 6.139298 36 H 6.885770 8.919586 3.349169 7.712392 8.186265 37 H 6.903011 9.112912 4.071764 5.633645 8.106093 38 H 8.089199 10.321463 5.833796 3.489794 9.127090 39 H 6.612127 8.660300 4.888196 3.492683 7.465588 40 H 5.106350 7.190775 2.519942 5.646309 6.192289 41 H 4.190400 4.534431 4.924464 10.702244 4.578455 42 H 7.126987 6.235596 8.277836 14.915007 7.128076 43 H 6.715600 6.093717 7.445779 14.696237 6.979253 44 H 3.257743 3.958137 4.082524 10.968935 4.115929 45 H 2.515383 4.185040 2.759195 9.212351 3.745357 46 H 5.631207 6.950426 2.986331 9.629682 6.655981 47 H 6.631672 7.912926 3.468295 10.537646 7.735493 48 H 6.078903 6.931774 4.176431 11.319063 6.977634 11 12 13 14 15 11 C 0.000000 12 C 2.521871 0.000000 13 C 3.376541 1.552397 0.000000 14 C 4.787703 2.542295 1.564006 0.000000 15 C 5.880986 3.914509 2.559521 1.532902 0.000000 16 C 5.443590 2.965454 2.519293 1.503169 2.479274 17 C 7.205455 4.782390 4.812476 3.912269 4.669826 18 C 6.664824 4.379517 4.265425 3.667799 4.343456 19 C 10.365988 8.961026 8.922405 8.914773 9.256525 20 C 7.379211 5.359542 5.278034 4.930211 5.474256 21 C 8.372932 6.405178 6.524649 6.142684 6.763635 22 C 9.251389 7.484121 7.590635 7.340284 7.878861 23 C 9.248102 7.672085 7.623007 7.538119 7.927630 24 C 8.357992 6.825604 6.590681 6.593847 6.867438 25 C 7.381010 5.626833 5.335147 5.232168 5.557861 26 C 3.298514 2.514215 1.523578 2.534635 2.995327 27 C 3.715543 3.581479 2.532380 3.619860 3.661987 28 C 4.379193 4.721706 3.806811 4.767106 4.655395 29 C 4.687713 5.080768 4.350507 5.121816 5.094902 30 C 4.358259 4.392346 3.848281 4.420287 4.636209 31 C 3.667636 3.108357 2.562043 3.123455 3.614983 32 H 3.129842 4.455190 5.212029 6.625422 7.624773 33 H 1.081178 2.857384 3.579657 4.861536 5.901362 34 H 4.378966 2.657121 1.921961 2.475972 3.068858 35 H 4.904643 2.737497 2.167647 1.093602 2.154213 36 H 8.124706 5.740386 5.871774 4.948579 5.669388 37 H 8.619682 6.560809 6.817917 6.309390 7.041058 38 H 10.091678 8.347249 8.553584 8.271847 8.857521 39 H 8.604035 7.281121 6.931223 7.069760 7.210098 40 H 6.826543 5.136098 4.615974 4.607004 4.786420 41 H 4.003456 3.821817 2.723782 3.860114 3.813780 42 H 5.520009 6.128683 5.434352 6.172798 6.059309 43 H 5.007387 5.073219 4.697540 5.095315 5.349520 44 H 2.723466 1.091316 2.188169 2.813052 4.223481 45 H 3.300826 1.091453 2.176489 2.731045 4.174187 46 H 6.060771 4.218439 2.781334 2.167862 1.092443 47 H 6.834326 4.708121 3.511275 2.170684 1.092973 48 H 5.862044 4.237242 2.826584 2.173382 1.092752 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735481 6.607680 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719643 3.026247 2.501490 3.716135 1.402241 22 C 5.975443 4.403590 3.772378 2.451178 2.423296 23 C 6.322856 5.203690 4.267625 1.428958 2.798838 24 C 5.540657 4.941972 3.762319 2.451604 2.423591 25 C 4.157491 3.762153 2.485095 3.717191 1.401621 26 C 3.860761 6.240898 5.750920 10.286361 6.758525 27 C 4.869058 7.231765 6.548128 10.520068 7.364667 28 C 6.123422 8.524276 7.900750 11.855017 8.744369 29 C 6.573608 8.983661 8.547366 12.904730 9.541986 30 C 5.868580 8.213061 7.959340 12.724440 9.089801 31 C 4.527046 6.851256 6.606908 11.483763 7.761479 32 H 6.758532 7.930710 7.043817 8.882584 7.136755 33 H 5.722538 7.619958 7.213238 11.281426 8.075557 34 H 2.430956 4.179085 3.163855 7.097580 3.775253 35 H 2.118737 4.261010 4.330079 9.797715 5.699552 36 H 3.489918 1.080586 2.214890 6.603706 2.938923 37 H 4.826184 2.738211 2.728270 4.581822 2.162382 38 H 6.863467 5.067061 4.646696 2.673227 3.406842 39 H 6.182877 5.881432 4.632026 2.674418 3.407154 40 H 3.778455 4.032853 2.685236 4.591848 2.151397 41 H 4.886263 7.128788 6.269240 9.755597 6.899045 42 H 7.638088 10.050612 9.624048 13.922547 10.612538 43 H 6.513909 8.773874 8.661447 13.618661 9.866635 44 H 3.379839 5.135993 5.003893 9.876000 6.124075 45 H 2.551910 3.918831 3.530725 8.121777 4.475397 46 H 2.763980 4.793458 4.183917 8.566037 5.079269 47 H 2.689684 4.480809 4.392785 9.428153 5.578144 48 H 3.434282 5.703986 5.399764 10.234438 6.521948 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426822 1.400863 0.000000 25 C 2.414528 2.788912 2.410298 1.385655 0.000000 26 C 8.032239 9.073188 9.026366 7.917276 6.706590 27 C 8.697546 9.605092 9.358693 8.136149 7.051337 28 C 10.080340 10.988204 10.717688 9.473461 8.413028 29 C 10.841515 11.849033 11.704906 10.515444 9.373694 30 C 10.323870 11.431261 11.449933 10.355115 9.124469 31 C 8.970072 10.101216 10.181088 9.138491 7.876142 32 H 7.917214 8.365068 8.089108 7.319535 6.812192 33 H 9.096705 10.059784 10.113531 9.206236 8.149370 34 H 5.106733 6.000202 5.844636 4.726421 3.533595 35 H 6.800750 8.070074 8.397956 7.541055 6.166347 36 H 2.928523 4.248987 5.272020 5.286244 4.290056 37 H 1.085087 2.132822 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158353 3.409019 3.873519 39 H 3.873717 3.409324 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394010 2.142933 1.084233 41 H 8.249594 9.042493 8.664807 7.390227 6.406723 42 H 11.918928 12.915455 12.742524 11.532545 10.412704 43 H 11.054204 12.213803 12.315565 11.266717 10.003454 44 H 7.090842 8.248137 8.557967 7.779332 6.543242 45 H 5.418942 6.518596 6.814157 6.092899 4.902414 46 H 6.434523 7.421079 7.300054 6.144433 4.914842 47 H 6.773558 7.929207 8.084592 7.121570 5.810531 48 H 7.826558 8.928641 8.928149 7.816269 6.534867 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395957 2.380279 2.723385 2.395500 1.384939 32 H 5.626308 5.611797 6.434419 7.199636 7.211709 33 H 3.139102 3.651140 4.059760 4.058453 3.593012 34 H 3.193686 3.609097 4.993778 5.875527 5.632161 35 H 2.761126 4.038796 4.995883 5.052049 4.099010 36 H 7.294957 8.307920 9.595262 10.023948 9.208582 37 H 8.336515 9.142931 10.512571 11.159986 10.517921 38 H 10.052515 10.629912 12.015171 12.846563 12.382695 39 H 8.139613 8.173584 9.456798 10.591381 10.572995 40 H 5.885307 6.113584 7.452947 8.462801 8.305599 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411441 3.870182 3.380227 2.164331 1.084430 44 H 2.738362 3.986807 4.924685 4.980569 4.046575 45 H 3.459716 4.486824 5.711445 6.134234 5.429873 46 H 3.321293 3.651948 4.734083 5.439961 5.222890 47 H 4.004648 4.723699 5.636633 5.958201 5.404406 48 H 2.663040 3.187351 3.924803 4.234177 3.847355 31 32 33 34 35 31 C 0.000000 32 H 6.474735 0.000000 33 H 3.096643 4.161173 0.000000 34 H 4.431782 5.006261 4.955062 0.000000 35 H 2.827929 7.117711 4.774110 3.479571 0.000000 36 H 7.848877 8.734542 8.544511 5.221369 5.204331 37 H 9.140923 8.379606 9.278411 5.636645 6.814500 38 H 11.036699 9.124228 10.903810 7.024760 8.939319 39 H 9.433604 7.367305 9.477125 5.013455 8.079082 40 H 7.116505 6.442526 7.555997 2.745182 5.623869 41 H 3.368759 5.269155 4.209920 3.169421 4.519594 42 H 3.389588 7.981357 4.825467 6.929591 6.059130 43 H 2.135596 8.002024 4.102811 6.553202 4.570973 44 H 2.802976 5.152989 2.684235 3.639716 2.561259 45 H 4.102922 4.594126 3.789910 2.552692 3.023438 46 H 4.246935 7.399132 6.235514 2.645291 3.062039 47 H 4.425975 8.583116 6.822671 3.878723 2.513591 48 H 3.064515 7.871960 5.722041 3.742020 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306250 0.000000 38 H 4.708681 2.457353 0.000000 39 H 6.300842 4.958543 4.304358 0.000000 40 H 4.762375 4.299319 4.957738 2.473262 0.000000 41 H 8.205808 8.805893 10.089060 7.325679 5.423865 42 H 11.086977 12.243166 13.918254 11.567079 9.481699 43 H 9.720078 11.164937 13.133941 11.536930 9.226443 44 H 6.026927 7.105278 9.057701 8.292740 6.097815 45 H 4.824238 5.524287 7.339395 6.662784 4.587182 46 H 5.804912 6.869986 8.446142 6.371966 4.036483 47 H 5.371505 6.958581 8.857952 7.541245 5.154868 48 H 6.700667 8.106392 9.918055 8.081844 5.697022 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953018 2.522813 0.000000 44 H 4.472757 5.980395 4.525143 0.000000 45 H 4.562841 7.193157 6.080594 1.772827 0.000000 46 H 3.490853 6.395501 6.058336 4.762404 4.401565 47 H 4.892013 6.872577 5.984581 4.908073 4.821360 48 H 3.550090 5.131430 4.545191 4.413757 4.734835 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305668 0.0724291 0.0656209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9871175330 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= 0.000025 0.000005 -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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1266. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2791 368. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1266. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 1281 220. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 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 -0.000000084 0.000000129 -0.000000284 2 9 0.000000253 0.000000687 0.000000417 3 9 0.000000133 0.000000835 0.000000160 4 8 -0.000000026 0.000000135 0.000000109 5 7 0.000000516 0.000000000 0.000000488 6 7 0.000000046 -0.000000176 0.000000380 7 7 0.000000436 0.000000018 0.000000723 8 7 -0.000000217 -0.000000086 -0.000000156 9 7 -0.000000417 -0.000001513 -0.000000768 10 6 0.000000281 -0.000000324 0.000000753 11 6 0.000000163 0.000000084 0.000000685 12 6 0.000000023 0.000000170 0.000000422 13 6 -0.000000007 0.000000164 0.000000055 14 6 -0.000000040 0.000000434 -0.000000027 15 6 -0.000000074 0.000000503 -0.000000306 16 6 0.000000063 0.000000043 -0.000000010 17 6 -0.000000130 -0.000000341 -0.000000112 18 6 0.000000049 -0.000000258 -0.000000622 19 6 -0.000000413 -0.000001278 -0.000000712 20 6 -0.000000172 -0.000000616 -0.000000386 21 6 -0.000000200 -0.000000840 -0.000000339 22 6 -0.000000323 -0.000001057 -0.000000481 23 6 -0.000000274 -0.000001071 -0.000000681 24 6 -0.000000264 -0.000000830 -0.000000513 25 6 -0.000000269 -0.000000570 -0.000000475 26 6 0.000000072 0.000000556 0.000000212 27 6 0.000000026 0.000000612 0.000000195 28 6 0.000000208 0.000000770 0.000000266 29 6 0.000000169 0.000001028 0.000000347 30 6 0.000000205 0.000000986 0.000000426 31 6 0.000000271 0.000000653 0.000000445 32 1 0.000000312 -0.000000425 0.000000655 33 1 0.000000384 0.000000299 0.000000747 34 1 -0.000000021 0.000000003 -0.000000190 35 1 0.000000043 0.000000428 0.000000068 36 1 -0.000000223 -0.000000384 -0.000000244 37 1 -0.000000216 -0.000000838 -0.000000331 38 1 -0.000000301 -0.000001255 -0.000000516 39 1 -0.000000335 -0.000000809 -0.000000648 40 1 -0.000000222 -0.000000394 -0.000000431 41 1 0.000000045 0.000000422 0.000000015 42 1 0.000000243 0.000001193 0.000000409 43 1 0.000000299 0.000001112 0.000000528 44 1 0.000000230 0.000000224 0.000000494 45 1 0.000000179 -0.000000103 0.000000216 46 1 -0.000000189 0.000000400 -0.000000388 47 1 -0.000000156 0.000000571 -0.000000390 48 1 -0.000000076 0.000000709 -0.000000203 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001513 RMS 0.000000482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000150 RMS 0.000000044 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= 2.09D-11 DEPred=-1.18D-11 R=-1.78D+00 Trust test=-1.78D+00 RLast= 7.26D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00208 0.00314 0.00342 0.00420 0.00693 Eigenvalues --- 0.00849 0.00956 0.01331 0.01483 0.01655 Eigenvalues --- 0.01805 0.01915 0.02037 0.02072 0.02078 Eigenvalues --- 0.02139 0.02150 0.02169 0.02184 0.02194 Eigenvalues --- 0.02203 0.02211 0.02219 0.02236 0.02242 Eigenvalues --- 0.02261 0.02269 0.02286 0.02295 0.02405 Eigenvalues --- 0.02449 0.02500 0.03199 0.04546 0.04780 Eigenvalues --- 0.04888 0.05064 0.05448 0.05546 0.05598 Eigenvalues --- 0.05845 0.05929 0.06537 0.06701 0.07449 Eigenvalues --- 0.07472 0.08510 0.08659 0.09840 0.12720 Eigenvalues --- 0.14921 0.15364 0.15819 0.15903 0.15961 Eigenvalues --- 0.15993 0.16001 0.16002 0.16010 0.16019 Eigenvalues --- 0.16028 0.16098 0.16137 0.16943 0.18126 Eigenvalues --- 0.19091 0.19489 0.20764 0.21668 0.22109 Eigenvalues --- 0.22191 0.22859 0.23070 0.23505 0.23795 Eigenvalues --- 0.24234 0.24562 0.24804 0.24900 0.25010 Eigenvalues --- 0.25114 0.25378 0.25755 0.26233 0.26706 Eigenvalues --- 0.27493 0.28591 0.29548 0.29970 0.30756 Eigenvalues --- 0.32719 0.33564 0.34462 0.34500 0.34552 Eigenvalues --- 0.34685 0.34731 0.34786 0.35066 0.35349 Eigenvalues --- 0.35419 0.35446 0.35482 0.35496 0.35556 Eigenvalues --- 0.35679 0.35915 0.35996 0.36440 0.37006 Eigenvalues --- 0.39749 0.40964 0.41539 0.42242 0.42531 Eigenvalues --- 0.42975 0.44035 0.45490 0.45689 0.46795 Eigenvalues --- 0.46915 0.46964 0.47452 0.47718 0.47839 Eigenvalues --- 0.48076 0.48761 0.49269 0.51544 0.51823 Eigenvalues --- 0.52971 0.54203 0.54352 0.56791 0.59576 Eigenvalues --- 0.62415 0.68012 1.26607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-3.56021504D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08477195D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002265 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 -0.00000 0.00000 -0.00000 -0.00000 3.27903 R2 3.23777 0.00000 0.00000 0.00000 0.00000 3.23777 R3 2.55707 -0.00000 0.00000 -0.00000 -0.00000 2.55707 R4 2.53667 0.00000 0.00000 -0.00000 -0.00000 2.53667 R5 2.64916 -0.00000 0.00000 0.00000 0.00000 2.64916 R6 1.84578 -0.00000 0.00000 -0.00000 -0.00000 1.84578 R7 2.54818 -0.00000 0.00000 -0.00000 -0.00000 2.54818 R8 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R9 2.72919 0.00000 0.00000 0.00000 0.00000 2.72919 R10 2.49586 -0.00000 0.00000 0.00000 0.00000 2.49586 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49618 0.00000 0.00000 0.00000 0.00000 2.49618 R13 2.46433 -0.00000 0.00000 -0.00000 -0.00000 2.46433 R14 2.60306 -0.00000 0.00000 -0.00000 -0.00000 2.60306 R15 2.19649 0.00000 0.00000 0.00000 0.00000 2.19649 R16 2.04433 0.00000 0.00000 0.00000 0.00000 2.04433 R17 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R18 2.93360 0.00000 0.00000 0.00000 0.00000 2.93361 R19 2.06229 -0.00000 0.00000 -0.00000 -0.00000 2.06229 R20 2.06255 -0.00000 0.00000 -0.00000 -0.00000 2.06255 R21 2.95554 -0.00000 0.00000 -0.00000 -0.00000 2.95554 R22 2.87914 -0.00000 0.00000 -0.00000 -0.00000 2.87914 R23 2.89676 0.00000 0.00000 0.00000 0.00000 2.89676 R24 2.84058 -0.00000 0.00000 0.00000 0.00000 2.84058 R25 2.06661 -0.00000 0.00000 -0.00000 -0.00000 2.06661 R26 2.06442 -0.00000 0.00000 -0.00000 -0.00000 2.06442 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06500 -0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59094 0.00000 0.00000 0.00000 0.00000 2.59095 R30 2.04201 0.00000 0.00000 0.00000 0.00000 2.04201 R31 2.77577 0.00000 0.00000 0.00000 0.00000 2.77577 R32 2.70034 -0.00000 0.00000 -0.00000 -0.00000 2.70034 R33 2.64985 0.00000 0.00000 0.00000 0.00000 2.64985 R34 2.64868 -0.00000 0.00000 -0.00000 -0.00000 2.64868 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05052 0.00000 0.00000 -0.00000 -0.00000 2.05052 R37 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R38 2.04967 0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64725 -0.00000 0.00000 -0.00000 -0.00000 2.64725 R40 2.61851 -0.00000 0.00000 0.00000 0.00000 2.61851 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 2.63625 -0.00000 0.00000 -0.00000 -0.00000 2.63625 R44 2.63798 -0.00000 0.00000 -0.00000 -0.00000 2.63798 R45 2.61936 0.00000 0.00000 -0.00000 -0.00000 2.61936 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61876 0.00000 0.00000 0.00000 0.00000 2.61876 R48 2.62818 0.00000 0.00000 -0.00000 -0.00000 2.62818 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61715 0.00000 0.00000 0.00000 0.00000 2.61715 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56465 -0.00000 0.00000 -0.00000 -0.00000 1.56465 A2 1.85758 0.00000 0.00000 -0.00000 -0.00000 1.85758 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.11036 -0.00000 0.00000 -0.00000 -0.00000 2.11036 A5 2.25826 0.00000 0.00000 0.00000 0.00000 2.25826 A6 1.78747 0.00000 0.00000 0.00000 0.00000 1.78747 A7 1.78454 -0.00000 0.00000 0.00000 0.00000 1.78454 A8 1.96018 -0.00000 0.00000 0.00000 0.00000 1.96018 A9 2.01053 -0.00000 0.00000 -0.00000 -0.00000 2.01053 A10 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A11 2.15121 0.00000 0.00000 0.00000 0.00000 2.15121 A12 1.92827 -0.00000 0.00000 -0.00000 -0.00000 1.92827 A13 2.14580 0.00000 0.00000 0.00000 0.00000 2.14580 A14 2.20906 0.00000 0.00000 0.00000 0.00000 2.20906 A15 1.96613 -0.00000 0.00000 -0.00000 -0.00000 1.96613 A16 1.90001 0.00000 0.00000 0.00000 0.00000 1.90001 A17 1.85811 0.00000 0.00000 -0.00000 -0.00000 1.85811 A18 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A19 1.91261 0.00000 0.00000 -0.00000 -0.00000 1.91261 A20 1.89580 -0.00000 0.00000 0.00000 0.00000 1.89580 A21 1.91772 -0.00000 0.00000 -0.00000 -0.00000 1.91772 A22 1.92664 -0.00000 0.00000 0.00000 0.00000 1.92664 A23 1.87161 0.00000 0.00000 0.00000 0.00000 1.87161 A24 1.90814 0.00000 0.00000 0.00000 0.00000 1.90814 A25 1.91361 -0.00000 0.00000 0.00000 0.00000 1.91361 A26 1.92589 -0.00000 0.00000 -0.00000 -0.00000 1.92589 A27 1.94557 -0.00000 0.00000 0.00000 0.00000 1.94557 A28 1.92735 0.00000 0.00000 0.00000 0.00000 1.92735 A29 1.88481 0.00000 0.00000 0.00000 0.00000 1.88481 A30 1.91094 -0.00000 0.00000 -0.00000 -0.00000 1.91094 A31 1.90346 -0.00000 0.00000 -0.00000 -0.00000 1.90346 A32 1.89059 0.00000 0.00000 -0.00000 -0.00000 1.89059 A33 1.92333 0.00000 0.00000 0.00000 0.00000 1.92333 A34 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A35 1.93064 0.00000 0.00000 0.00000 0.00000 1.93064 A36 1.89681 -0.00000 0.00000 -0.00000 -0.00000 1.89681 A37 1.89567 -0.00000 0.00000 0.00000 0.00000 1.89567 A38 1.88984 0.00000 0.00000 -0.00000 -0.00000 1.88984 A39 1.98237 0.00000 0.00000 0.00000 0.00000 1.98237 A40 2.14282 -0.00000 0.00000 -0.00000 -0.00000 2.14282 A41 2.15772 0.00000 0.00000 0.00000 0.00000 2.15772 A42 1.92753 -0.00000 0.00000 -0.00000 -0.00000 1.92753 A43 2.10675 -0.00000 0.00000 -0.00000 -0.00000 2.10674 A44 2.24865 0.00000 0.00000 0.00000 0.00000 2.24865 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08828 0.00000 0.00000 0.00000 0.00000 2.08828 A47 2.20485 -0.00000 0.00000 -0.00000 -0.00000 2.20485 A48 2.11523 -0.00000 0.00000 0.00000 0.00000 2.11523 A49 2.09293 0.00000 0.00000 0.00000 0.00000 2.09293 A50 2.07503 0.00000 0.00000 -0.00000 -0.00000 2.07503 A51 2.10856 -0.00000 0.00000 0.00000 0.00000 2.10856 A52 2.09844 0.00000 0.00000 0.00000 0.00000 2.09844 A53 2.07604 0.00000 0.00000 -0.00000 -0.00000 2.07604 A54 2.09029 -0.00000 0.00000 0.00000 0.00000 2.09029 A55 2.09989 0.00000 0.00000 -0.00000 -0.00000 2.09989 A56 2.09297 0.00000 0.00000 -0.00000 -0.00000 2.09297 A57 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09377 A58 2.09562 0.00000 0.00000 0.00000 0.00000 2.09562 A59 2.09378 0.00000 0.00000 -0.00000 -0.00000 2.09378 A60 2.09023 -0.00000 0.00000 -0.00000 -0.00000 2.09023 A61 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A62 2.09994 -0.00000 0.00000 -0.00000 -0.00000 2.09994 A63 2.10844 0.00000 0.00000 0.00000 0.00000 2.10844 A64 2.08255 -0.00000 0.00000 0.00000 0.00000 2.08255 A65 2.09216 -0.00000 0.00000 -0.00000 -0.00000 2.09216 A66 2.09985 0.00000 0.00000 0.00000 0.00000 2.09985 A67 2.14042 -0.00000 0.00000 -0.00000 -0.00000 2.14042 A68 2.04281 0.00000 0.00000 0.00000 0.00000 2.04281 A69 2.09460 0.00000 0.00000 0.00000 0.00000 2.09460 A70 2.08652 0.00000 0.00000 0.00000 0.00000 2.08652 A71 2.10207 -0.00000 0.00000 -0.00000 -0.00000 2.10207 A72 2.07032 0.00000 0.00000 0.00000 0.00000 2.07032 A73 2.07625 0.00000 0.00000 0.00000 0.00000 2.07626 A74 2.13661 -0.00000 0.00000 -0.00000 -0.00000 2.13661 A75 2.06268 -0.00000 0.00000 0.00000 0.00000 2.06268 A76 2.10028 0.00000 0.00000 0.00000 0.00000 2.10028 A77 2.12022 0.00000 0.00000 -0.00000 -0.00000 2.12022 A78 2.08244 -0.00000 0.00000 -0.00000 -0.00000 2.08244 A79 2.11981 -0.00000 0.00000 -0.00000 -0.00000 2.11981 A80 2.08094 0.00000 0.00000 0.00000 0.00000 2.08094 A81 2.08299 -0.00000 0.00000 -0.00000 -0.00000 2.08299 A82 2.05295 0.00000 0.00000 0.00000 0.00000 2.05295 A83 2.14724 0.00000 0.00000 0.00000 0.00000 2.14724 A84 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 A85 3.14243 0.00000 0.00000 0.00000 0.00000 3.14243 D1 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D2 3.11764 -0.00000 0.00000 -0.00001 -0.00001 3.11764 D3 0.00680 0.00000 0.00000 0.00000 0.00000 0.00680 D4 -3.11240 0.00000 0.00000 -0.00000 -0.00000 -3.11241 D5 1.26821 0.00000 0.00000 0.00000 0.00000 1.26821 D6 -0.83759 -0.00000 0.00000 0.00000 0.00000 -0.83759 D7 -2.93622 0.00000 0.00000 0.00000 0.00000 -2.93621 D8 0.00279 -0.00000 0.00000 -0.00000 -0.00000 0.00279 D9 3.11014 0.00000 0.00000 0.00000 0.00000 3.11014 D10 -0.00386 0.00000 0.00000 0.00000 0.00000 -0.00386 D11 -3.13549 -0.00000 0.00000 -0.00000 -0.00000 -3.13549 D12 -3.10744 0.00000 0.00000 -0.00000 -0.00000 -3.10744 D13 0.04412 -0.00000 0.00000 -0.00000 -0.00000 0.04412 D14 -1.56805 -0.00000 0.00000 -0.00002 -0.00002 -1.56807 D15 2.56941 -0.00000 0.00000 -0.00002 -0.00002 2.56940 D16 0.52871 -0.00000 0.00000 -0.00002 -0.00002 0.52869 D17 1.53181 -0.00000 0.00000 -0.00001 -0.00001 1.53180 D18 -0.61391 -0.00000 0.00000 -0.00001 -0.00001 -0.61392 D19 -2.65461 -0.00000 0.00000 -0.00002 -0.00002 -2.65463 D20 -0.00092 -0.00000 0.00000 -0.00000 -0.00000 -0.00092 D21 3.13317 0.00000 0.00000 0.00000 0.00000 3.13317 D22 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D23 -3.13523 0.00000 0.00000 -0.00000 -0.00000 -3.13523 D24 0.00303 -0.00000 0.00000 -0.00000 -0.00000 0.00303 D25 3.13420 0.00000 0.00000 0.00000 0.00000 3.13421 D26 -0.00791 0.00000 0.00000 0.00000 0.00000 -0.00791 D27 -3.12470 0.00000 0.00000 0.00001 0.00001 -3.12469 D28 0.01347 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 -0.00000 -0.00000 0.01441 D103 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D104 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D105 -0.01260 0.00000 0.00000 0.00000 0.00000 -0.01260 D106 3.12606 0.00000 0.00000 0.00000 0.00000 3.12606 D107 -3.13848 0.00000 0.00000 -0.00000 -0.00000 -3.13848 D108 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D109 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D110 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D111 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D112 -3.14090 -0.00000 0.00000 -0.00000 -0.00000 -3.14090 D113 -3.14117 -0.00000 0.00000 -0.00000 -0.00000 -3.14117 D114 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D115 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D116 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D117 0.00007 -0.00000 0.00000 -0.00000 -0.00000 0.00007 D118 -3.14079 -0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D120 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D121 3.13842 0.00000 0.00000 0.00000 0.00000 3.13842 D122 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D123 -0.00389 -0.00000 0.00000 0.00000 0.00000 -0.00389 D124 3.14058 -0.00000 0.00000 -0.00000 -0.00000 3.14058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000130 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.237300D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963928 7.975237 6.692539 2 9 0 -2.001262 10.812195 2.800646 3 9 0 2.380789 9.369810 -0.041611 4 8 0 1.081695 8.427957 4.472778 5 7 0 1.113061 11.199952 5.092889 6 7 0 2.115473 10.928007 5.952831 7 7 0 2.702494 12.609292 4.559575 8 7 0 -0.488441 7.381189 6.490048 9 7 0 3.763519 4.213862 11.973991 10 6 0 3.041951 11.797876 5.593180 11 6 0 1.480430 12.199213 4.271079 12 6 0 -0.110829 10.433500 5.113687 13 6 0 -0.055747 9.193710 4.181044 14 6 0 -1.351871 8.340594 4.376922 15 6 0 -1.362350 7.116076 3.454841 16 6 0 -1.474213 7.892842 5.806631 17 6 0 -2.183559 7.277740 8.049044 18 6 0 -0.863939 7.032998 7.768804 19 6 0 2.979739 4.694529 11.262892 20 6 0 0.123598 6.439555 8.679948 21 6 0 -0.114773 6.363652 10.059695 22 6 0 0.815693 5.790162 10.909670 23 6 0 2.015252 5.284742 10.389202 24 6 0 2.268876 5.362431 9.013682 25 6 0 1.328763 5.935262 8.172201 26 6 0 0.065414 9.648017 2.731832 27 6 0 1.181926 9.294128 1.974003 28 6 0 1.294465 9.726221 0.661787 29 6 0 0.328217 10.510800 0.052514 30 6 0 -0.790363 10.871020 0.796338 31 6 0 -0.900857 10.438656 2.107409 32 1 0 3.995472 11.851805 6.101320 33 1 0 0.834196 12.593226 3.499015 34 1 0 0.907117 7.988422 5.327388 35 1 0 -2.211777 8.973382 4.140054 36 1 0 -2.733602 7.070145 8.955699 37 1 0 -1.028476 6.771457 10.479522 38 1 0 0.624281 5.738274 11.976022 39 1 0 3.197556 4.971618 8.611799 40 1 0 1.519906 5.989492 7.106329 41 1 0 1.956952 8.682330 2.418510 42 1 0 0.450733 10.829926 -0.976326 43 1 0 -1.578965 11.482782 0.372261 44 1 0 -0.940222 11.085498 4.834443 45 1 0 -0.254944 10.108841 6.145722 46 1 0 -0.479321 6.499204 3.636943 47 1 0 -2.254900 6.511469 3.634827 48 1 0 -1.362590 7.423913 2.406345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911403 0.000000 3 F 8.709742 5.418604 0.000000 4 O 4.636740 4.240900 4.791079 0.000000 5 N 5.438705 3.886353 5.596395 2.840683 0.000000 6 N 5.921683 5.186250 6.199331 3.083749 1.348438 7 N 7.624457 5.333733 5.636369 4.485319 2.190196 8 N 2.553808 5.260429 7.406056 2.762323 4.370334 9 N 9.343459 12.685462 13.148020 9.012157 10.157753 10 C 7.203593 5.848403 6.171184 4.056385 2.080486 11 C 6.592250 4.025937 5.235978 3.797637 1.344936 12 C 4.083627 3.011197 5.823804 2.419728 1.444226 13 C 4.031104 2.882710 4.878374 1.401878 2.494510 14 C 2.845048 3.002527 5.874986 2.437019 3.842451 15 C 3.712937 3.807555 5.596032 2.954756 5.048654 16 C 1.735187 4.223310 7.158520 2.932265 4.259154 17 C 1.713355 6.330189 9.522013 4.977406 5.915261 18 C 2.540889 6.344953 8.774482 4.073720 5.332219 19 C 8.184030 11.569175 12.247807 7.977889 9.158272 20 C 3.980067 7.628971 9.473484 4.750998 6.042137 21 C 4.696024 8.720216 10.830568 6.075075 7.040351 22 C 6.069949 9.945467 11.627293 6.961487 7.949163 23 C 6.759906 10.211332 11.208178 6.764274 7.990907 24 C 6.292592 9.302463 9.903027 5.605949 7.126373 25 C 4.977760 7.982928 8.964909 4.467696 6.102922 26 C 5.259496 2.373014 3.623582 2.356324 3.013413 27 C 6.418112 3.622230 2.346423 2.646540 3.655729 28 C 7.587478 4.076257 1.342347 4.031676 4.673270 29 C 7.833085 3.615181 2.350270 4.944157 5.147454 30 C 6.919185 2.342432 3.607214 4.794723 4.710793 31 C 5.598938 1.353145 4.065700 3.683530 3.680832 32 H 7.988152 6.923587 6.819319 4.781735 3.122521 33 H 6.778655 3.420470 5.031738 4.284733 2.135278 34 H 4.104729 4.776692 5.736383 0.976743 3.226660 35 H 2.842042 2.284636 6.223756 3.354870 4.113400 36 H 2.448293 7.240438 10.601747 6.041253 6.839111 37 H 4.419989 8.731495 11.360843 6.578586 7.294763 38 H 6.767159 10.808592 12.676627 7.983877 8.800361 39 H 7.118228 9.742153 9.741289 5.792637 7.451174 40 H 4.921298 7.361792 7.953660 3.615761 5.600746 41 H 6.556094 4.511077 2.589298 2.247398 3.768670 42 H 8.866828 4.503122 2.594368 5.988346 6.116450 43 H 7.359817 2.554423 4.507282 5.764140 5.441629 44 H 4.149895 2.310158 6.143989 3.358791 2.072647 45 H 3.491399 3.838471 6.765822 2.722263 2.042161 46 H 4.205783 4.649471 5.472876 2.618297 5.172281 47 H 3.463371 4.388215 6.570839 3.938014 5.954073 48 H 4.608654 3.470422 4.877693 3.354516 5.254031 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432706 6.421982 0.000000 9 N 9.167888 11.250893 7.627893 0.000000 10 C 1.320751 1.357191 5.724960 9.937438 0.000000 11 C 2.201712 1.320922 5.658059 11.327541 2.085035 12 C 2.430045 3.599430 3.369505 10.037840 3.468639 13 C 3.295635 4.406515 2.967147 10.005784 4.286203 14 C 4.604418 5.890078 2.476140 10.045526 5.721692 15 C 5.732890 6.922342 3.169619 10.357283 6.774188 16 C 4.703132 6.422222 1.304069 8.888479 5.974160 17 C 6.016663 8.029655 2.305341 7.756307 7.332725 18 C 5.229316 7.356198 1.377481 6.858899 6.534017 19 C 8.234072 10.375683 6.482781 1.162331 9.088841 20 C 5.617022 7.854542 2.461083 5.390125 6.837874 21 C 6.532508 8.786144 3.730602 4.829831 7.710088 22 C 7.256523 9.507063 4.874955 3.508159 8.325498 23 C 7.178988 9.386474 5.085958 2.591288 8.153334 24 C 6.353580 8.517282 4.248165 3.509501 7.328877 25 C 5.520146 7.712385 2.867503 4.831652 6.629977 26 C 4.026903 4.366233 4.423737 11.341231 4.654995 27 C 4.401380 4.470752 5.181131 11.509713 4.777750 28 C 5.487577 5.048505 6.530433 12.823740 5.627087 29 C 6.179165 5.509488 7.204390 13.913100 6.302373 30 C 5.919169 5.420664 6.684939 13.783887 6.209299 31 C 4.911719 4.869180 5.359638 12.563992 5.435422 32 H 2.099964 2.150013 6.343737 9.637440 1.081812 33 H 3.230455 2.148390 6.153127 12.272730 3.145201 34 H 3.239208 5.016509 1.915226 8.159882 4.374941 35 H 5.082500 6.127470 3.320759 10.942018 6.139300 36 H 6.885771 8.919596 3.349169 7.712394 8.186269 37 H 6.903061 9.112970 4.071770 5.633644 8.106145 38 H 8.089240 10.321508 5.833800 3.489793 9.127133 39 H 6.612078 8.660235 4.888193 3.492684 7.465525 40 H 5.106289 7.190704 2.519936 5.646309 6.192218 41 H 4.190420 4.534427 4.924463 10.702248 4.578469 42 H 7.127004 6.235605 8.277836 14.915011 7.128096 43 H 6.715610 6.093728 7.445780 14.696241 6.979266 44 H 3.257739 3.958141 4.082529 10.968943 4.115929 45 H 2.515376 4.185040 2.759197 9.212358 3.745352 46 H 5.631215 6.950422 2.986333 9.629686 6.655986 47 H 6.631675 7.912924 3.468297 10.537648 7.735495 48 H 6.078911 6.931772 4.176433 11.319066 6.977640 11 12 13 14 15 11 C 0.000000 12 C 2.521872 0.000000 13 C 3.376536 1.552397 0.000000 14 C 4.787700 2.542295 1.564006 0.000000 15 C 5.880980 3.914509 2.559521 1.532902 0.000000 16 C 5.443590 2.965457 2.519293 1.503169 2.479273 17 C 7.205466 4.782401 4.812479 3.912269 4.669821 18 C 6.664828 4.379524 4.265428 3.667799 4.343454 19 C 10.365986 8.961033 8.922409 8.914775 9.256527 20 C 7.379213 5.359550 5.278037 4.930212 5.474256 21 C 8.372964 6.405207 6.524665 6.142688 6.763630 22 C 9.251416 7.484146 7.590649 7.340288 7.878857 23 C 9.248101 7.672092 7.623011 7.538120 7.927632 24 C 8.357962 6.825592 6.590673 6.593846 6.867445 25 C 7.380978 5.626818 5.335137 5.232166 5.557869 26 C 3.298508 2.514215 1.523577 2.534634 2.995325 27 C 3.715533 3.581480 2.532380 3.619858 3.661985 28 C 4.379186 4.721707 3.806811 4.767105 4.655392 29 C 4.687710 5.080768 4.350507 5.121815 5.094899 30 C 4.358260 4.392345 3.848281 4.420286 4.636206 31 C 3.667636 3.108356 2.562043 3.123454 3.614981 32 H 3.129842 4.455190 5.212035 6.625423 7.624779 33 H 1.081178 2.857386 3.579646 4.861531 5.901351 34 H 4.378955 2.657121 1.921960 2.475972 3.068860 35 H 4.904645 2.737497 2.167646 1.093602 2.154212 36 H 8.124720 5.740397 5.871778 4.948578 5.669382 37 H 8.619739 6.560855 6.817942 6.309398 7.041050 38 H 10.091722 8.347285 8.553605 8.271853 8.857514 39 H 8.603982 7.281095 6.931207 7.069757 7.210108 40 H 6.826481 5.136061 4.615949 4.606999 4.786434 41 H 4.003443 3.821818 2.723783 3.860113 3.813778 42 H 5.520007 6.128683 5.434352 6.172796 6.059306 43 H 5.007391 5.073218 4.697539 5.095315 5.349518 44 H 2.723472 1.091316 2.188170 2.813055 4.223483 45 H 3.300828 1.091452 2.176489 2.731043 4.174186 46 H 6.060764 4.218441 2.781335 2.167862 1.092443 47 H 6.834321 4.708121 3.511275 2.170683 1.092973 48 H 5.862038 4.237242 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735482 6.607681 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719646 3.026244 2.501491 3.716134 1.402242 22 C 5.975445 4.403587 3.772379 2.451178 2.423296 23 C 6.322856 5.203691 4.267626 1.428957 2.798839 24 C 5.540657 4.941975 3.762320 2.451604 2.423591 25 C 4.157489 3.762157 2.485095 3.717191 1.401621 26 C 3.860761 6.240900 5.750922 10.286365 6.758528 27 C 4.869057 7.231766 6.548129 10.520071 7.364669 28 C 6.123421 8.524276 7.900750 11.855020 8.744371 29 C 6.573607 8.983662 8.547366 12.904733 9.541987 30 C 5.868580 8.213063 7.959341 12.724444 9.089803 31 C 4.527046 6.851259 6.606910 11.483766 7.761481 32 H 6.758528 7.930709 7.043812 8.882575 7.136749 33 H 5.722539 7.619974 7.213244 11.281425 8.075561 34 H 2.430955 4.179086 3.163856 7.097584 3.775255 35 H 2.118737 4.261009 4.330079 9.797716 5.699552 36 H 3.489918 1.080586 2.214891 6.603708 2.938924 37 H 4.826189 2.738204 2.728272 4.581821 2.162382 38 H 6.863470 5.067057 4.646696 2.673227 3.406842 39 H 6.182875 5.881436 4.632027 2.674419 3.407154 40 H 3.778452 4.032858 2.685236 4.591847 2.151397 41 H 4.886261 7.128788 6.269240 9.755600 6.899046 42 H 7.638087 10.050613 9.624049 13.922550 10.612540 43 H 6.513910 8.773877 8.661449 13.618664 9.866637 44 H 3.379845 5.136007 5.003903 9.876008 6.124084 45 H 2.551911 3.918842 3.530733 8.121784 4.475406 46 H 2.763979 4.793452 4.183915 8.566040 5.079269 47 H 2.689683 4.480801 4.392782 9.428154 5.578143 48 H 3.434282 5.703981 5.399762 10.234441 6.521948 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426822 1.400862 0.000000 25 C 2.414528 2.788912 2.410298 1.385655 0.000000 26 C 8.032253 9.073201 9.026369 7.917268 6.706580 27 C 8.697559 9.605105 9.358695 8.136141 7.051326 28 C 10.080352 10.988216 10.717690 9.473453 8.413018 29 C 10.841529 11.849045 11.704909 10.515436 9.373684 30 C 10.323884 11.431274 11.449936 10.355108 9.124460 31 C 8.970086 10.101229 10.181091 9.138484 7.876133 32 H 7.917239 8.365091 8.089099 7.319493 6.812149 33 H 9.096739 10.059812 10.113531 9.206208 8.149340 34 H 5.106747 6.000215 5.844640 4.726413 3.533584 35 H 6.800755 8.070078 8.397958 7.541053 6.166345 36 H 2.928516 4.248983 5.272022 5.286250 4.290063 37 H 1.085087 2.132821 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158354 3.409018 3.873519 39 H 3.873716 3.409325 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394009 2.142933 1.084233 41 H 8.249607 9.042505 8.664810 7.390218 6.406713 42 H 11.918941 12.915467 12.742527 11.532537 10.412695 43 H 11.054218 12.213816 12.315568 11.266710 10.003446 44 H 7.090871 8.248163 8.557976 7.779322 6.543229 45 H 5.418974 6.518623 6.814165 6.092887 4.902398 46 H 6.434517 7.421075 7.300056 6.144442 4.914851 47 H 6.773546 7.929197 8.084593 7.121582 5.810544 48 H 7.826555 8.928638 8.928151 7.816275 6.534872 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395956 2.380279 2.723385 2.395500 1.384939 32 H 5.626321 5.611818 6.434444 7.199660 7.211727 33 H 3.139085 3.651113 4.059733 4.058433 3.593001 34 H 3.193685 3.609096 4.993778 5.875526 5.632160 35 H 2.761126 4.038796 4.995883 5.052049 4.099010 36 H 7.294959 8.307921 9.595262 10.023949 9.208584 37 H 8.336539 9.142953 10.512593 11.160008 10.517945 38 H 10.052534 10.629931 12.015189 12.846582 12.382715 39 H 8.139596 8.173566 9.456781 10.591364 10.572979 40 H 5.885284 6.113560 7.452925 8.462780 8.305579 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411440 3.870182 3.380227 2.164331 1.084429 44 H 2.738362 3.986808 4.924685 4.980568 4.046573 45 H 3.459715 4.486824 5.711446 6.134234 5.429871 46 H 3.321292 3.651946 4.734080 5.439959 5.222888 47 H 4.004646 4.723696 5.636630 5.958197 5.404403 48 H 2.663039 3.187348 3.924800 4.234173 3.847352 31 32 33 34 35 31 C 0.000000 32 H 6.474747 0.000000 33 H 3.096635 4.161173 0.000000 34 H 4.431781 5.006261 4.955047 0.000000 35 H 2.827930 7.117712 4.774113 3.479570 0.000000 36 H 7.848879 8.734541 8.544531 5.221371 5.204330 37 H 9.140947 8.379657 9.278470 5.636666 6.814508 38 H 11.036718 9.124270 10.903855 7.024777 8.939325 39 H 9.433588 7.367235 9.477074 5.013439 8.079078 40 H 7.116484 6.442452 7.555939 2.745152 5.623863 41 H 3.368759 5.269177 4.209891 3.169421 4.519594 42 H 3.389588 7.981383 4.825448 6.929591 6.059130 43 H 2.135596 8.002041 4.102808 6.553201 4.570974 44 H 2.802975 5.152988 2.684245 3.639717 2.561262 45 H 4.102920 4.594120 3.789915 2.552692 3.023435 46 H 4.246934 7.399140 6.235499 2.645294 3.062039 47 H 4.425973 8.583120 6.822663 3.878725 2.513590 48 H 3.064512 7.871969 5.722027 3.742022 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306232 0.000000 38 H 4.708673 2.457352 0.000000 39 H 6.300851 4.958543 4.304358 0.000000 40 H 4.762385 4.299319 4.957738 2.473261 0.000000 41 H 8.205808 8.805914 10.089078 7.325661 5.423839 42 H 11.086977 12.243188 13.918273 11.567062 9.481678 43 H 9.720081 11.164961 13.133961 11.536915 9.226424 44 H 6.026942 7.105325 9.057737 8.292717 6.097784 45 H 4.824250 5.524337 7.339433 6.662759 4.587144 46 H 5.804905 6.869976 8.446134 6.371980 4.036502 47 H 5.371495 6.958560 8.857937 7.541264 5.154895 48 H 6.700661 8.106387 9.918051 8.081852 5.697033 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953017 2.522812 0.000000 44 H 4.472759 5.980394 4.525141 0.000000 45 H 4.562842 7.193157 6.080592 1.772827 0.000000 46 H 3.490852 6.395498 6.058334 4.762408 4.401567 47 H 4.892011 6.872572 5.984578 4.908075 4.821359 48 H 3.550088 5.131426 4.545188 4.413758 4.734834 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305668 0.0724291 0.0656209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9869492866 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= -0.000026 -0.000005 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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 63. Iteration 1 A*A^-1 deviation from orthogonality is 3.14D-15 for 1363 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 63. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 1331 708. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 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 -0.000000064 0.000000010 -0.000000033 2 9 0.000000202 0.000000698 0.000000393 3 9 0.000000105 0.000000858 0.000000176 4 8 0.000000015 0.000000122 -0.000000128 5 7 0.000000037 0.000000042 0.000000511 6 7 0.000000301 -0.000000282 0.000000497 7 7 0.000000291 -0.000000011 0.000000752 8 7 -0.000000107 -0.000000133 -0.000000255 9 7 -0.000000419 -0.000001504 -0.000000781 10 6 0.000000269 -0.000000281 0.000000608 11 6 0.000000405 0.000000083 0.000000723 12 6 0.000000301 0.000000048 0.000000298 13 6 0.000000136 0.000000404 0.000000169 14 6 0.000000008 0.000000259 -0.000000047 15 6 -0.000000121 0.000000530 -0.000000250 16 6 -0.000000097 0.000000108 -0.000000205 17 6 -0.000000086 -0.000000215 -0.000000353 18 6 -0.000000224 -0.000000392 -0.000000050 19 6 -0.000000348 -0.000001325 -0.000000681 20 6 -0.000000237 -0.000000547 -0.000000414 21 6 -0.000000222 -0.000000804 -0.000000491 22 6 -0.000000218 -0.000001066 -0.000000518 23 6 -0.000000373 -0.000001042 -0.000000525 24 6 -0.000000344 -0.000000815 -0.000000636 25 6 -0.000000238 -0.000000604 -0.000000443 26 6 0.000000163 0.000000503 0.000000196 27 6 0.000000131 0.000000549 0.000000130 28 6 0.000000088 0.000000835 0.000000212 29 6 0.000000251 0.000000996 0.000000374 30 6 0.000000249 0.000000951 0.000000441 31 6 0.000000121 0.000000785 0.000000283 32 1 0.000000277 -0.000000428 0.000000646 33 1 0.000000368 0.000000339 0.000000780 34 1 -0.000000065 -0.000000065 0.000000009 35 1 0.000000058 0.000000490 0.000000059 36 1 -0.000000111 -0.000000399 -0.000000310 37 1 -0.000000181 -0.000000803 -0.000000334 38 1 -0.000000281 -0.000001234 -0.000000523 39 1 -0.000000324 -0.000000841 -0.000000621 40 1 -0.000000232 -0.000000414 -0.000000479 41 1 0.000000026 0.000000435 0.000000060 42 1 0.000000252 0.000001183 0.000000443 43 1 0.000000287 0.000001112 0.000000540 44 1 0.000000228 0.000000221 0.000000452 45 1 0.000000097 -0.000000048 0.000000333 46 1 -0.000000144 0.000000422 -0.000000383 47 1 -0.000000164 0.000000551 -0.000000400 48 1 -0.000000067 0.000000717 -0.000000225 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001504 RMS 0.000000480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000113 RMS 0.000000028 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= -1.46D-11 DEPred=-1.24D-11 R= 1.18D+00 Trust test= 1.18D+00 RLast= 7.53D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00208 0.00314 0.00342 0.00420 0.00693 Eigenvalues --- 0.00849 0.00956 0.01331 0.01483 0.01655 Eigenvalues --- 0.01805 0.01915 0.02037 0.02072 0.02078 Eigenvalues --- 0.02139 0.02150 0.02169 0.02184 0.02194 Eigenvalues --- 0.02203 0.02211 0.02219 0.02236 0.02242 Eigenvalues --- 0.02261 0.02269 0.02286 0.02295 0.02405 Eigenvalues --- 0.02449 0.02500 0.03199 0.04546 0.04780 Eigenvalues --- 0.04888 0.05064 0.05448 0.05546 0.05598 Eigenvalues --- 0.05845 0.05929 0.06537 0.06701 0.07449 Eigenvalues --- 0.07472 0.08510 0.08659 0.09840 0.12720 Eigenvalues --- 0.14921 0.15364 0.15819 0.15903 0.15961 Eigenvalues --- 0.15993 0.16001 0.16002 0.16010 0.16019 Eigenvalues --- 0.16028 0.16098 0.16137 0.16943 0.18126 Eigenvalues --- 0.19091 0.19489 0.20764 0.21668 0.22109 Eigenvalues --- 0.22191 0.22859 0.23070 0.23505 0.23795 Eigenvalues --- 0.24234 0.24562 0.24804 0.24900 0.25010 Eigenvalues --- 0.25114 0.25378 0.25755 0.26233 0.26706 Eigenvalues --- 0.27493 0.28591 0.29548 0.29970 0.30756 Eigenvalues --- 0.32719 0.33564 0.34462 0.34500 0.34552 Eigenvalues --- 0.34685 0.34731 0.34786 0.35066 0.35349 Eigenvalues --- 0.35419 0.35446 0.35482 0.35496 0.35556 Eigenvalues --- 0.35679 0.35915 0.35996 0.36440 0.37006 Eigenvalues --- 0.39749 0.40964 0.41539 0.42242 0.42531 Eigenvalues --- 0.42975 0.44035 0.45490 0.45689 0.46795 Eigenvalues --- 0.46915 0.46964 0.47452 0.47718 0.47839 Eigenvalues --- 0.48076 0.48761 0.49269 0.51544 0.51823 Eigenvalues --- 0.52971 0.54203 0.54352 0.56791 0.59576 Eigenvalues --- 0.62415 0.68012 1.26607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-1.22383856D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08477190D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001192 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 0.00000 0.00000 0.00000 0.00000 3.27903 R2 3.23777 -0.00000 0.00000 -0.00000 -0.00000 3.23777 R3 2.55707 0.00000 0.00000 0.00000 0.00000 2.55707 R4 2.53667 -0.00000 0.00000 0.00000 0.00000 2.53667 R5 2.64916 0.00000 0.00000 0.00000 0.00000 2.64916 R6 1.84578 0.00000 0.00000 0.00000 0.00000 1.84578 R7 2.54818 0.00000 0.00000 0.00000 0.00000 2.54818 R8 2.54156 -0.00000 0.00000 0.00000 0.00000 2.54156 R9 2.72919 -0.00000 0.00000 -0.00000 -0.00000 2.72919 R10 2.49586 -0.00000 0.00000 -0.00000 -0.00000 2.49586 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49618 -0.00000 0.00000 -0.00000 -0.00000 2.49618 R13 2.46433 0.00000 0.00000 -0.00000 -0.00000 2.46433 R14 2.60306 0.00000 0.00000 0.00000 0.00000 2.60306 R15 2.19649 -0.00000 0.00000 -0.00000 -0.00000 2.19649 R16 2.04433 -0.00000 0.00000 -0.00000 -0.00000 2.04433 R17 2.04313 -0.00000 0.00000 0.00000 0.00000 2.04313 R18 2.93361 -0.00000 0.00000 -0.00000 -0.00000 2.93360 R19 2.06229 -0.00000 0.00000 0.00000 0.00000 2.06229 R20 2.06255 0.00000 0.00000 0.00000 0.00000 2.06255 R21 2.95554 0.00000 0.00000 0.00000 0.00000 2.95554 R22 2.87914 0.00000 0.00000 0.00000 0.00000 2.87914 R23 2.89676 -0.00000 0.00000 -0.00000 -0.00000 2.89676 R24 2.84058 0.00000 0.00000 -0.00000 -0.00000 2.84058 R25 2.06661 0.00000 0.00000 0.00000 0.00000 2.06661 R26 2.06442 0.00000 0.00000 0.00000 0.00000 2.06442 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59095 -0.00000 0.00000 -0.00000 -0.00000 2.59094 R30 2.04201 -0.00000 0.00000 -0.00000 -0.00000 2.04201 R31 2.77577 -0.00000 0.00000 -0.00000 -0.00000 2.77577 R32 2.70034 0.00000 0.00000 0.00000 0.00000 2.70034 R33 2.64985 -0.00000 0.00000 -0.00000 -0.00000 2.64985 R34 2.64868 -0.00000 0.00000 0.00000 0.00000 2.64868 R35 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-0.00000 1.85758 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.11036 0.00000 0.00000 0.00000 0.00000 2.11036 A5 2.25826 -0.00000 0.00000 -0.00000 -0.00000 2.25826 A6 1.78747 -0.00000 0.00000 -0.00000 -0.00000 1.78747 A7 1.78454 -0.00000 0.00000 -0.00000 -0.00000 1.78454 A8 1.96018 0.00000 0.00000 0.00000 0.00000 1.96018 A9 2.01053 0.00000 0.00000 0.00000 0.00000 2.01053 A10 2.12142 -0.00000 0.00000 -0.00000 -0.00000 2.12142 A11 2.15121 -0.00000 0.00000 -0.00000 -0.00000 2.15121 A12 1.92827 0.00000 0.00000 0.00000 0.00000 1.92827 A13 2.14580 -0.00000 0.00000 -0.00000 -0.00000 2.14580 A14 2.20906 -0.00000 0.00000 -0.00000 -0.00000 2.20906 A15 1.96613 0.00000 0.00000 0.00000 0.00000 1.96613 A16 1.90001 -0.00000 0.00000 -0.00000 -0.00000 1.90001 A17 1.85811 -0.00000 0.00000 0.00000 0.00000 1.85811 A18 1.92877 -0.00000 0.00000 -0.00000 -0.00000 1.92877 A19 1.91261 -0.00000 0.00000 0.00000 0.00000 1.91261 A20 1.89580 -0.00000 0.00000 -0.00000 -0.00000 1.89580 A21 1.91772 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000068 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-3.675506D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963928 7.975237 6.692538 2 9 0 -2.001262 10.812192 2.800645 3 9 0 2.380795 9.369818 -0.041607 4 8 0 1.081696 8.427955 4.472778 5 7 0 1.113057 11.199952 5.092891 6 7 0 2.115474 10.928003 5.952826 7 7 0 2.702483 12.609300 4.559579 8 7 0 -0.488442 7.381184 6.490046 9 7 0 3.763519 4.213862 11.973990 10 6 0 3.041948 11.797877 5.593176 11 6 0 1.480419 12.199220 4.271087 12 6 0 -0.110830 10.433497 5.113689 13 6 0 -0.055746 9.193708 4.181044 14 6 0 -1.351870 8.340590 4.376920 15 6 0 -1.362346 7.116073 3.454838 16 6 0 -1.474214 7.892838 5.806628 17 6 0 -2.183559 7.277741 8.049044 18 6 0 -0.863940 7.032997 7.768803 19 6 0 2.979738 4.694529 11.262891 20 6 0 0.123598 6.439555 8.679947 21 6 0 -0.114764 6.363671 10.059696 22 6 0 0.815702 5.790182 10.909671 23 6 0 2.015252 5.284741 10.389201 24 6 0 2.268866 5.362410 9.013678 25 6 0 1.328753 5.935242 8.172197 26 6 0 0.065416 9.648017 2.731833 27 6 0 1.181930 9.294131 1.974005 28 6 0 1.294470 9.726226 0.661790 29 6 0 0.328221 10.510804 0.052517 30 6 0 -0.790361 10.871021 0.796339 31 6 0 -0.900856 10.438655 2.107409 32 1 0 3.995472 11.851805 6.101311 33 1 0 0.834179 12.593237 3.499030 34 1 0 0.907117 7.988419 5.327388 35 1 0 -2.211776 8.973378 4.140051 36 1 0 -2.733601 7.070147 8.955700 37 1 0 -1.028459 6.771493 10.479525 38 1 0 0.624297 5.738310 11.976025 39 1 0 3.197539 4.971583 8.611793 40 1 0 1.519888 5.989457 7.106322 41 1 0 1.956956 8.682334 2.418513 42 1 0 0.450739 10.829931 -0.976322 43 1 0 -1.578963 11.482782 0.372261 44 1 0 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6.330186 9.522014 4.977405 5.915256 18 C 2.540889 6.344951 8.774482 4.073719 5.332217 19 C 8.184030 11.569173 12.247805 7.977886 9.158271 20 C 3.980067 7.628970 9.473484 4.750996 6.042134 21 C 4.696024 8.720208 10.830561 6.075067 7.040334 22 C 6.069950 9.945460 11.627287 6.961480 7.949149 23 C 6.759905 10.211330 11.208177 6.764272 7.990905 24 C 6.292590 9.302467 9.903031 5.605953 7.126385 25 C 4.977759 7.982932 8.964914 4.467702 6.102935 26 C 5.259496 2.373014 3.623582 2.356324 3.013412 27 C 6.418112 3.622230 2.346423 2.646540 3.655728 28 C 7.587479 4.076257 1.342347 4.031676 4.673269 29 C 7.833085 3.615181 2.350270 4.944157 5.147452 30 C 6.919185 2.342432 3.607214 4.794723 4.710792 31 C 5.598937 1.353145 4.065700 3.683530 3.680831 32 H 7.988153 6.923584 6.819302 4.781733 3.122521 33 H 6.778646 3.420467 5.031755 4.284744 2.135278 34 H 4.104729 4.776693 5.736383 0.976743 3.226662 35 H 2.842043 2.284635 6.223756 3.354870 4.113399 36 H 2.448293 7.240436 10.601748 6.041251 6.839105 37 H 4.419990 8.731482 11.360832 6.578573 7.294735 38 H 6.767159 10.808582 12.676617 7.983867 8.800338 39 H 7.118227 9.742160 9.741298 5.792646 7.451196 40 H 4.921296 7.361802 7.953672 3.615777 5.600775 41 H 6.556095 4.511077 2.589298 2.247397 3.768670 42 H 8.866828 4.503122 2.594367 5.988346 6.116448 43 H 7.359816 2.554423 4.507282 5.764140 5.441628 44 H 4.149888 2.310159 6.143989 3.358791 2.072646 45 H 3.491394 3.838473 6.765821 2.722264 2.042161 46 H 4.205787 4.649471 5.472877 2.618294 5.172281 47 H 3.463377 4.388216 6.570841 3.938013 5.954074 48 H 4.608658 3.470422 4.877695 3.354514 5.254031 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432709 6.421986 0.000000 9 N 9.167887 11.250897 7.627892 0.000000 10 C 1.320751 1.357191 5.724963 9.937441 0.000000 11 C 2.201712 1.320921 5.658062 11.327542 2.085035 12 C 2.430045 3.599429 3.369504 10.037837 3.468639 13 C 3.295632 4.406516 2.967146 10.005781 4.286201 14 C 4.604418 5.890079 2.476140 10.045524 5.721691 15 C 5.732887 6.922343 3.169618 10.357281 6.774186 16 C 4.703133 6.422223 1.304069 8.888479 5.974162 17 C 6.016663 8.029651 2.305341 7.756307 7.332724 18 C 5.229317 7.356198 1.377481 6.858899 6.534018 19 C 8.234072 10.375686 6.482780 1.162331 9.088844 20 C 5.617022 7.854543 2.461083 5.390125 6.837876 21 C 6.532493 8.786128 3.730600 4.829832 7.710073 22 C 7.256510 9.507050 4.874953 3.508159 8.325485 23 C 7.178988 9.386477 5.085958 2.591289 8.153336 24 C 6.353595 8.517302 4.248166 3.509500 7.328896 25 C 5.520163 7.712405 2.867504 4.831652 6.629998 26 C 4.026897 4.366232 4.423737 11.341228 4.654990 27 C 4.401370 4.470752 5.181132 11.509710 4.777741 28 C 5.487566 5.048503 6.530434 12.823737 5.627077 29 C 6.179157 5.509484 7.204390 13.913097 6.302363 30 C 5.919163 5.420659 6.684939 13.783884 6.209292 31 C 4.911714 4.869177 5.359638 12.563990 5.435417 32 H 2.099964 2.150013 6.343741 9.637445 1.081812 33 H 3.230455 2.148390 6.153129 12.272730 3.145201 34 H 3.239206 5.016514 1.915226 8.159879 4.374942 35 H 5.082500 6.127469 3.320759 10.942017 6.139299 36 H 6.885770 8.919591 3.349169 7.712393 8.186267 37 H 6.903035 9.112940 4.071767 5.633644 8.106118 38 H 8.089218 10.321484 5.833798 3.489793 9.127111 39 H 6.612104 8.660269 4.888194 3.492684 7.465558 40 H 5.106321 7.190741 2.519939 5.646309 6.192255 41 H 4.190409 4.534429 4.924463 10.702245 4.578461 42 H 7.126995 6.235600 8.277836 14.915008 7.128085 43 H 6.715605 6.093722 7.445779 14.696238 6.979259 44 H 3.257741 3.958139 4.082526 10.968938 4.115929 45 H 2.515380 4.185040 2.759196 9.212354 3.745355 46 H 5.631210 6.950424 2.986332 9.629683 6.655983 47 H 6.631673 7.912925 3.468295 10.537646 7.735494 48 H 6.078907 6.931773 4.176432 11.319064 6.977636 11 12 13 14 15 11 C 0.000000 12 C 2.521871 0.000000 13 C 3.376539 1.552397 0.000000 14 C 4.787702 2.542295 1.564006 0.000000 15 C 5.880983 3.914509 2.559521 1.532902 0.000000 16 C 5.443590 2.965455 2.519293 1.503169 2.479273 17 C 7.205460 4.782395 4.812477 3.912269 4.669824 18 C 6.664825 4.379521 4.265427 3.667799 4.343456 19 C 10.365986 8.961029 8.922406 8.914774 9.256525 20 C 7.379212 5.359545 5.278035 4.930211 5.474256 21 C 8.372947 6.405192 6.524657 6.142686 6.763632 22 C 9.251401 7.484133 7.590641 7.340286 7.878859 23 C 9.248102 7.672088 7.623009 7.538119 7.927631 24 C 8.357978 6.825598 6.590677 6.593846 6.867441 25 C 7.380995 5.626826 5.335142 5.232167 5.557864 26 C 3.298511 2.514215 1.523577 2.534634 2.995326 27 C 3.715538 3.581480 2.532380 3.619859 3.661986 28 C 4.379190 4.721706 3.806811 4.767105 4.655394 29 C 4.687712 5.080768 4.350507 5.121816 5.094900 30 C 4.358260 4.392346 3.848281 4.420287 4.636208 31 C 3.667636 3.108357 2.562043 3.123455 3.614982 32 H 3.129842 4.455190 5.212032 6.625423 7.624775 33 H 1.081178 2.857385 3.579652 4.861534 5.901357 34 H 4.378961 2.657121 1.921961 2.475972 3.068859 35 H 4.904644 2.737497 2.167646 1.093602 2.154212 36 H 8.124712 5.740391 5.871776 4.948579 5.669385 37 H 8.619709 6.560831 6.817929 6.309393 7.041054 38 H 10.091699 8.347266 8.553594 8.271850 8.857518 39 H 8.604010 7.281109 6.931215 7.069758 7.210102 40 H 6.826513 5.136080 4.615962 4.607001 4.786426 41 H 4.003450 3.821817 2.723782 3.860113 3.813779 42 H 5.520009 6.128683 5.434352 6.172797 6.059307 43 H 5.007389 5.073219 4.697539 5.095315 5.349519 44 H 2.723468 1.091316 2.188169 2.813054 4.223482 45 H 3.300827 1.091453 2.176489 2.731044 4.174186 46 H 6.060767 4.218440 2.781334 2.167862 1.092443 47 H 6.834324 4.708121 3.511275 2.170684 1.092973 48 H 5.862041 4.237242 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735481 6.607680 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719644 3.026246 2.501490 3.716134 1.402242 22 C 5.975444 4.403588 3.772379 2.451178 2.423296 23 C 6.322856 5.203691 4.267625 1.428957 2.798838 24 C 5.540657 4.941974 3.762319 2.451604 2.423591 25 C 4.157490 3.762155 2.485095 3.717191 1.401621 26 C 3.860761 6.240899 5.750921 10.286363 6.758526 27 C 4.869057 7.231766 6.548129 10.520069 7.364668 28 C 6.123421 8.524276 7.900750 11.855018 8.744370 29 C 6.573608 8.983662 8.547366 12.904731 9.541986 30 C 5.868580 8.213062 7.959340 12.724441 9.089802 31 C 4.527046 6.851257 6.606909 11.483764 7.761480 32 H 6.758530 7.930710 7.043815 8.882580 7.136752 33 H 5.722538 7.619965 7.213241 11.281425 8.075558 34 H 2.430956 4.179085 3.163856 7.097582 3.775253 35 H 2.118737 4.261010 4.330079 9.797715 5.699552 36 H 3.489918 1.080586 2.214890 6.603707 2.938924 37 H 4.826186 2.738208 2.728271 4.581821 2.162382 38 H 6.863468 5.067059 4.646696 2.673227 3.406842 39 H 6.182876 5.881434 4.632026 2.674418 3.407154 40 H 3.778454 4.032855 2.685236 4.591847 2.151397 41 H 4.886262 7.128788 6.269240 9.755598 6.899045 42 H 7.638088 10.050613 9.624048 13.922548 10.612539 43 H 6.513909 8.773876 8.661448 13.618662 9.866636 44 H 3.379842 5.136000 5.003898 9.876003 6.124079 45 H 2.551911 3.918836 3.530729 8.121780 4.475401 46 H 2.763979 4.793455 4.183916 8.566038 5.079269 47 H 2.689684 4.480805 4.392784 9.428153 5.578143 48 H 3.434282 5.703984 5.399763 10.234439 6.521948 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426822 1.400862 0.000000 25 C 2.414528 2.788912 2.410298 1.385655 0.000000 26 C 8.032245 9.073194 9.026367 7.917272 6.706584 27 C 8.697552 9.605098 9.358694 8.136145 7.051331 28 C 10.080345 10.988209 10.717688 9.473457 8.413023 29 C 10.841521 11.849039 11.704907 10.515440 9.373689 30 C 10.323876 11.431267 11.449934 10.355111 9.124464 31 C 8.970078 10.101222 10.181089 9.138487 7.876137 32 H 7.917226 8.365079 8.089104 7.319515 6.812171 33 H 9.096721 10.059797 10.113531 9.206222 8.149355 34 H 5.106740 6.000208 5.844637 4.726417 3.533589 35 H 6.800752 8.070076 8.397957 7.541053 6.166346 36 H 2.928520 4.248985 5.272021 5.286247 4.290059 37 H 1.085087 2.132821 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158354 3.409018 3.873519 39 H 3.873716 3.409324 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394010 2.142933 1.084233 41 H 8.249600 9.042498 8.664808 7.390222 6.406718 42 H 11.918934 12.915461 12.742525 11.532540 10.412699 43 H 11.054211 12.213809 12.315566 11.266713 10.003450 44 H 7.090855 8.248149 8.557971 7.779327 6.543235 45 H 5.418957 6.518609 6.814161 6.092894 4.902406 46 H 6.434520 7.421077 7.300054 6.144437 4.914846 47 H 6.773552 7.929202 8.084592 7.121575 5.810537 48 H 7.826556 8.928639 8.928149 7.816272 6.534869 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395957 2.380279 2.723385 2.395500 1.384939 32 H 5.626314 5.611807 6.434430 7.199647 7.211717 33 H 3.139094 3.651128 4.059748 4.058445 3.593007 34 H 3.193686 3.609097 4.993778 5.875527 5.632161 35 H 2.761126 4.038796 4.995883 5.052049 4.099010 36 H 7.294958 8.307920 9.595262 10.023948 9.208583 37 H 8.336526 9.142941 10.512581 11.159996 10.517933 38 H 10.052524 10.629921 12.015179 12.846572 12.382704 39 H 8.139604 8.173575 9.456789 10.591373 10.572986 40 H 5.885295 6.113572 7.452936 8.462791 8.305589 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411441 3.870182 3.380227 2.164331 1.084430 44 H 2.738362 3.986808 4.924685 4.980569 4.046574 45 H 3.459716 4.486824 5.711446 6.134234 5.429872 46 H 3.321292 3.651947 4.734081 5.439960 5.222888 47 H 4.004647 4.723697 5.636631 5.958199 5.404405 48 H 2.663039 3.187349 3.924801 4.234175 3.847353 31 32 33 34 35 31 C 0.000000 32 H 6.474741 0.000000 33 H 3.096640 4.161173 0.000000 34 H 4.431781 5.006261 4.955055 0.000000 35 H 2.827929 7.117711 4.774111 3.479570 0.000000 36 H 7.848878 8.734542 8.544520 5.221370 5.204331 37 H 9.140934 8.379630 9.278439 5.636655 6.814504 38 H 11.036708 9.124249 10.903831 7.024767 8.939322 39 H 9.433596 7.367271 9.477101 5.013447 8.079080 40 H 7.116495 6.442491 7.555969 2.745167 5.623866 41 H 3.368759 5.269165 4.209907 3.169421 4.519594 42 H 3.389588 7.981369 4.825459 6.929591 6.059130 43 H 2.135596 8.002032 4.102810 6.553202 4.570974 44 H 2.802976 5.152989 2.684239 3.639716 2.561260 45 H 4.102921 4.594124 3.789912 2.552692 3.023437 46 H 4.246934 7.399135 6.235507 2.645292 3.062039 47 H 4.425974 8.583118 6.822668 3.878723 2.513590 48 H 3.064513 7.871964 5.722035 3.742021 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306241 0.000000 38 H 4.708677 2.457353 0.000000 39 H 6.300846 4.958543 4.304358 0.000000 40 H 4.762380 4.299319 4.957738 2.473261 0.000000 41 H 8.205808 8.805903 10.089068 7.325670 5.423852 42 H 11.086977 12.243177 13.918263 11.567071 9.481689 43 H 9.720080 11.164948 13.133950 11.536922 9.226434 44 H 6.026934 7.105301 9.057718 8.292728 6.097800 45 H 4.824244 5.524311 7.339413 6.662772 4.587164 46 H 5.804909 6.869982 8.446138 6.371973 4.036492 47 H 5.371501 6.958571 8.857944 7.541254 5.154881 48 H 6.700665 8.106390 9.918053 8.081847 5.697027 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953018 2.522812 0.000000 44 H 4.472758 5.980394 4.525142 0.000000 45 H 4.562841 7.193157 6.080593 1.772827 0.000000 46 H 3.490852 6.395499 6.058335 4.762406 4.401566 47 H 4.892011 6.872574 5.984580 4.908074 4.821360 48 H 3.550089 5.131427 4.545189 4.413757 4.734834 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305668 0.0724291 0.0656209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9870552092 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= 0.000013 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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 381. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3250 380. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 4. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 2453 2211. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 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 -0.000000069 0.000000077 -0.000000184 2 9 0.000000227 0.000000696 0.000000411 3 9 0.000000120 0.000000842 0.000000171 4 8 -0.000000018 0.000000116 0.000000051 5 7 0.000000336 -0.000000008 0.000000488 6 7 0.000000158 -0.000000205 0.000000448 7 7 0.000000381 -0.000000029 0.000000748 8 7 -0.000000132 -0.000000087 -0.000000214 9 7 -0.000000393 -0.000001524 -0.000000748 10 6 0.000000277 -0.000000289 0.000000688 11 6 0.000000273 0.000000127 0.000000684 12 6 0.000000106 0.000000122 0.000000382 13 6 0.000000040 0.000000221 0.000000110 14 6 -0.000000029 0.000000391 -0.000000034 15 6 -0.000000094 0.000000511 -0.000000292 16 6 0.000000004 0.000000070 -0.000000092 17 6 -0.000000154 -0.000000288 -0.000000193 18 6 -0.000000093 -0.000000303 -0.000000429 19 6 -0.000000544 -0.000001202 -0.000000846 20 6 -0.000000196 -0.000000592 -0.000000391 21 6 -0.000000207 -0.000000845 -0.000000315 22 6 -0.000000199 -0.000001107 -0.000000529 23 6 -0.000000244 -0.000001097 -0.000000573 24 6 -0.000000286 -0.000000834 -0.000000434 25 6 -0.000000193 -0.000000604 -0.000000479 26 6 0.000000104 0.000000541 0.000000209 27 6 0.000000064 0.000000591 0.000000168 28 6 0.000000172 0.000000795 0.000000241 29 6 0.000000189 0.000001013 0.000000364 30 6 0.000000226 0.000000972 0.000000426 31 6 0.000000229 0.000000701 0.000000385 32 1 0.000000286 -0.000000429 0.000000649 33 1 0.000000370 0.000000311 0.000000749 34 1 -0.000000030 0.000000004 -0.000000161 35 1 0.000000047 0.000000448 0.000000067 36 1 -0.000000180 -0.000000386 -0.000000274 37 1 -0.000000213 -0.000000829 -0.000000340 38 1 -0.000000311 -0.000001245 -0.000000541 39 1 -0.000000348 -0.000000802 -0.000000649 40 1 -0.000000229 -0.000000389 -0.000000460 41 1 0.000000043 0.000000424 0.000000033 42 1 0.000000246 0.000001190 0.000000421 43 1 0.000000296 0.000001112 0.000000534 44 1 0.000000227 0.000000226 0.000000476 45 1 0.000000146 -0.000000086 0.000000263 46 1 -0.000000170 0.000000404 -0.000000384 47 1 -0.000000157 0.000000566 -0.000000392 48 1 -0.000000074 0.000000709 -0.000000212 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001524 RMS 0.000000479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000210 RMS 0.000000033 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= -1.36D-11 DEPred=-3.68D-12 R= 3.71D+00 Trust test= 3.71D+00 RLast= 4.00D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00208 0.00314 0.00342 0.00420 0.00693 Eigenvalues --- 0.00849 0.00956 0.01331 0.01483 0.01655 Eigenvalues --- 0.01805 0.01915 0.02037 0.02072 0.02078 Eigenvalues --- 0.02139 0.02150 0.02169 0.02184 0.02194 Eigenvalues --- 0.02203 0.02211 0.02219 0.02236 0.02242 Eigenvalues --- 0.02261 0.02269 0.02286 0.02295 0.02405 Eigenvalues --- 0.02449 0.02500 0.03199 0.04546 0.04780 Eigenvalues --- 0.04888 0.05064 0.05448 0.05546 0.05598 Eigenvalues --- 0.05845 0.05929 0.06537 0.06701 0.07449 Eigenvalues --- 0.07472 0.08510 0.08659 0.09840 0.12720 Eigenvalues --- 0.14921 0.15364 0.15819 0.15903 0.15961 Eigenvalues --- 0.15993 0.16001 0.16002 0.16010 0.16019 Eigenvalues --- 0.16028 0.16098 0.16137 0.16943 0.18126 Eigenvalues --- 0.19091 0.19489 0.20764 0.21668 0.22109 Eigenvalues --- 0.22191 0.22859 0.23070 0.23505 0.23795 Eigenvalues --- 0.24234 0.24562 0.24804 0.24900 0.25010 Eigenvalues --- 0.25114 0.25378 0.25755 0.26233 0.26706 Eigenvalues --- 0.27493 0.28591 0.29548 0.29970 0.30756 Eigenvalues --- 0.32719 0.33564 0.34462 0.34500 0.34552 Eigenvalues --- 0.34685 0.34731 0.34786 0.35066 0.35349 Eigenvalues --- 0.35419 0.35446 0.35482 0.35496 0.35556 Eigenvalues --- 0.35679 0.35915 0.35996 0.36440 0.37006 Eigenvalues --- 0.39749 0.40964 0.41539 0.42242 0.42531 Eigenvalues --- 0.42975 0.44035 0.45490 0.45689 0.46795 Eigenvalues --- 0.46915 0.46964 0.47452 0.47718 0.47839 Eigenvalues --- 0.48076 0.48761 0.49269 0.51544 0.51823 Eigenvalues --- 0.52971 0.54203 0.54352 0.56791 0.59576 Eigenvalues --- 0.62415 0.68012 1.26607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-2.19268950D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08477193D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001856 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 -0.00000 0.00000 -0.00000 -0.00000 3.27903 R2 3.23777 0.00000 0.00000 0.00000 0.00000 3.23777 R3 2.55707 -0.00000 0.00000 -0.00000 -0.00000 2.55707 R4 2.53667 0.00000 0.00000 -0.00000 -0.00000 2.53667 R5 2.64916 -0.00000 0.00000 0.00000 0.00000 2.64916 R6 1.84578 -0.00000 0.00000 -0.00000 -0.00000 1.84578 R7 2.54818 -0.00000 0.00000 -0.00000 -0.00000 2.54818 R8 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R9 2.72919 0.00000 0.00000 0.00000 0.00000 2.72919 R10 2.49586 -0.00000 0.00000 0.00000 0.00000 2.49586 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49618 0.00000 0.00000 0.00000 0.00000 2.49618 R13 2.46433 -0.00000 0.00000 0.00000 0.00000 2.46433 R14 2.60306 -0.00000 0.00000 -0.00000 -0.00000 2.60306 R15 2.19649 0.00000 0.00000 0.00000 0.00000 2.19649 R16 2.04433 0.00000 0.00000 0.00000 0.00000 2.04433 R17 2.04313 0.00000 0.00000 -0.00000 -0.00000 2.04313 R18 2.93360 -0.00000 0.00000 0.00000 0.00000 2.93360 R19 2.06229 -0.00000 0.00000 -0.00000 -0.00000 2.06229 R20 2.06255 -0.00000 0.00000 -0.00000 -0.00000 2.06255 R21 2.95554 -0.00000 0.00000 -0.00000 -0.00000 2.95554 R22 2.87914 -0.00000 0.00000 -0.00000 -0.00000 2.87914 R23 2.89676 0.00000 0.00000 0.00000 0.00000 2.89676 R24 2.84058 -0.00000 0.00000 0.00000 0.00000 2.84058 R25 2.06661 -0.00000 0.00000 0.00000 0.00000 2.06661 R26 2.06442 -0.00000 0.00000 0.00000 0.00000 2.06442 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06500 -0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59094 0.00000 0.00000 0.00000 0.00000 2.59095 R30 2.04201 0.00000 0.00000 -0.00000 -0.00000 2.04201 R31 2.77577 0.00000 0.00000 0.00000 0.00000 2.77577 R32 2.70034 -0.00000 0.00000 -0.00000 -0.00000 2.70034 R33 2.64985 0.00000 0.00000 0.00000 0.00000 2.64985 R34 2.64868 0.00000 0.00000 -0.00000 -0.00000 2.64868 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05052 0.00000 0.00000 -0.00000 -0.00000 2.05052 R37 2.64918 -0.00000 0.00000 0.00000 0.00000 2.64918 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64725 -0.00000 0.00000 -0.00000 -0.00000 2.64725 R40 2.61851 -0.00000 0.00000 0.00000 0.00000 2.61851 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 2.63625 -0.00000 0.00000 0.00000 0.00000 2.63625 R44 2.63798 -0.00000 0.00000 -0.00000 -0.00000 2.63798 R45 2.61936 0.00000 0.00000 -0.00000 -0.00000 2.61936 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61876 0.00000 0.00000 0.00000 0.00000 2.61876 R48 2.62818 0.00000 0.00000 -0.00000 -0.00000 2.62818 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61715 0.00000 0.00000 0.00000 0.00000 2.61715 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56465 -0.00000 0.00000 0.00000 0.00000 1.56465 A2 1.85758 0.00000 0.00000 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D103 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D104 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D105 -0.01260 0.00000 0.00000 0.00000 0.00000 -0.01260 D106 3.12606 0.00000 0.00000 0.00000 0.00000 3.12607 D107 -3.13848 0.00000 0.00000 -0.00000 -0.00000 -3.13848 D108 0.00019 0.00000 0.00000 -0.00000 -0.00000 0.00019 D109 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D110 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D111 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D112 -3.14090 -0.00000 0.00000 -0.00000 -0.00000 -3.14090 D113 -3.14117 -0.00000 0.00000 -0.00000 -0.00000 -3.14117 D114 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D115 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D116 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D117 0.00007 -0.00000 0.00000 -0.00000 -0.00000 0.00007 D118 -3.14079 -0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D120 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D121 3.13842 0.00000 0.00000 0.00000 0.00000 3.13842 D122 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D123 -0.00389 -0.00000 0.00000 0.00000 0.00000 -0.00389 D124 3.14058 -0.00000 0.00000 -0.00000 -0.00000 3.14058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000108 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-8.003478D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963929 7.975238 6.692540 2 9 0 -2.001261 10.812197 2.800646 3 9 0 2.380786 9.369805 -0.041612 4 8 0 1.081695 8.427958 4.472778 5 7 0 1.113064 11.199952 5.092888 6 7 0 2.115473 10.928009 5.952833 7 7 0 2.702499 12.609288 4.559572 8 7 0 -0.488441 7.381191 6.490049 9 7 0 3.763519 4.213862 11.973990 10 6 0 3.041953 11.797875 5.593181 11 6 0 1.480435 12.199210 4.271075 12 6 0 -0.110828 10.433502 5.113687 13 6 0 -0.055747 9.193712 4.181044 14 6 0 -1.351871 8.340596 4.376923 15 6 0 -1.362352 7.116078 3.454842 16 6 0 -1.474213 7.892844 5.806632 17 6 0 -2.183560 7.277739 8.049045 18 6 0 -0.863940 7.032999 7.768805 19 6 0 2.979739 4.694530 11.262891 20 6 0 0.123598 6.439556 8.679949 21 6 0 -0.114778 6.363640 10.059694 22 6 0 0.815688 5.790150 10.909668 23 6 0 2.015253 5.284742 10.389202 24 6 0 2.268882 5.362443 9.013684 25 6 0 1.328768 5.935274 8.172203 26 6 0 0.065413 9.648017 2.731832 27 6 0 1.181925 9.294126 1.974003 28 6 0 1.294463 9.726218 0.661786 29 6 0 0.328215 10.510798 0.052513 30 6 0 -0.790364 10.871019 0.796337 31 6 0 -0.900857 10.438656 2.107409 32 1 0 3.995474 11.851805 6.101322 33 1 0 0.834204 12.593221 3.499009 34 1 0 0.907116 7.988423 5.327388 35 1 0 -2.211777 8.973385 4.140056 36 1 0 -2.733603 7.070144 8.955700 37 1 0 -1.028485 6.771436 10.479520 38 1 0 0.624271 5.738254 11.976019 39 1 0 3.197565 4.971639 8.611802 40 1 0 1.519915 5.989513 7.106332 41 1 0 1.956951 8.682328 2.418509 42 1 0 0.450731 10.829922 -0.976327 43 1 0 -1.578966 11.482781 0.372260 44 1 0 -0.940220 11.085501 4.834442 45 1 0 -0.254944 10.108844 6.145721 46 1 0 -0.479323 6.499206 3.636944 47 1 0 -2.254902 6.511471 3.634829 48 1 0 -1.362593 7.423915 2.406347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911405 0.000000 3 F 8.709742 5.418604 0.000000 4 O 4.636741 4.240900 4.791079 0.000000 5 N 5.438707 3.886354 5.596396 2.840682 0.000000 6 N 5.921684 5.186251 6.199336 3.083750 1.348438 7 N 7.624459 5.333734 5.636369 4.485317 2.190196 8 N 2.553808 5.260430 7.406055 2.762323 4.370333 9 N 9.343459 12.685462 13.148019 9.012157 10.157753 10 C 7.203594 5.848404 6.171188 4.056385 2.080486 11 C 6.592253 4.025938 5.235976 3.797634 1.344936 12 C 4.083629 3.011196 5.823804 2.419728 1.444226 13 C 4.031105 2.882710 4.878374 1.401878 2.494510 14 C 2.845047 3.002527 5.874986 2.437019 3.842451 15 C 3.712935 3.807555 5.596031 2.954757 5.048654 16 C 1.735187 4.223310 7.158519 2.932265 4.259155 17 C 1.713355 6.330190 9.522013 4.977406 5.915264 18 C 2.540889 6.344954 8.774482 4.073720 5.332220 19 C 8.184030 11.569175 12.247806 7.977888 9.158272 20 C 3.980067 7.628972 9.473484 4.750998 6.042138 21 C 4.696023 8.720220 10.830571 6.075079 7.040360 22 C 6.069949 9.945471 11.627296 6.961490 7.949171 23 C 6.759906 10.211333 11.208178 6.764274 7.990907 24 C 6.292592 9.302461 9.903023 5.605945 7.126365 25 C 4.977761 7.982925 8.964905 4.467691 6.102913 26 C 5.259497 2.373014 3.623582 2.356324 3.013413 27 C 6.418112 3.622230 2.346423 2.646540 3.655730 28 C 7.587478 4.076257 1.342347 4.031676 4.673272 29 C 7.833085 3.615181 2.350270 4.944158 5.147455 30 C 6.919186 2.342432 3.607214 4.794723 4.710794 31 C 5.598939 1.353145 4.065700 3.683530 3.680833 32 H 7.988153 6.923588 6.819324 4.781735 3.122521 33 H 6.778659 3.420471 5.031732 4.284728 2.135277 34 H 4.104729 4.776692 5.736383 0.976743 3.226659 35 H 2.842042 2.284636 6.223756 3.354870 4.113400 36 H 2.448293 7.240439 10.601747 6.041253 6.839114 37 H 4.419989 8.731503 11.360849 6.578592 7.294779 38 H 6.767158 10.808598 12.676631 7.983882 8.800373 39 H 7.118229 9.742147 9.741282 5.792630 7.451160 40 H 4.921299 7.361786 7.953652 3.615751 5.600729 41 H 6.556094 4.511077 2.589298 2.247398 3.768671 42 H 8.866828 4.503122 2.594368 5.988346 6.116451 43 H 7.359818 2.554423 4.507282 5.764140 5.441631 44 H 4.149898 2.310158 6.143989 3.358791 2.072647 45 H 3.491402 3.838471 6.765822 2.722263 2.042161 46 H 4.205782 4.649471 5.472874 2.618297 5.172280 47 H 3.463369 4.388215 6.570837 3.938015 5.954073 48 H 4.608653 3.470421 4.877692 3.354516 5.254031 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432706 6.421981 0.000000 9 N 9.167887 11.250891 7.627893 0.000000 10 C 1.320751 1.357191 5.724959 9.937436 0.000000 11 C 2.201712 1.320922 5.658058 11.327540 2.085035 12 C 2.430045 3.599430 3.369506 10.037841 3.468639 13 C 3.295636 4.406514 2.967147 10.005784 4.286204 14 C 4.604419 5.890077 2.476140 10.045525 5.721692 15 C 5.732891 6.922341 3.169620 10.357282 6.774188 16 C 4.703132 6.422222 1.304069 8.888479 5.974160 17 C 6.016665 8.029658 2.305341 7.756307 7.332727 18 C 5.229317 7.356199 1.377481 6.858899 6.534017 19 C 8.234072 10.375681 6.482781 1.162331 9.088839 20 C 5.617022 7.854542 2.461083 5.390125 6.837874 21 C 6.532517 8.786154 3.730603 4.829831 7.710097 22 C 7.256531 9.507072 4.874956 3.508159 8.325506 23 C 7.178988 9.386473 5.085958 2.591288 8.153332 24 C 6.353571 8.517271 4.248165 3.509500 7.328865 25 C 5.520136 7.712373 2.867502 4.831652 6.629966 26 C 4.026906 4.366232 4.423737 11.341230 4.654997 27 C 4.401384 4.470751 5.181131 11.509712 4.777752 28 C 5.487581 5.048505 6.530433 12.823739 5.627090 29 C 6.179169 5.509489 7.204390 13.913099 6.302376 30 C 5.919172 5.420665 6.684939 13.783886 6.209302 31 C 4.911721 4.869181 5.359638 12.563992 5.435424 32 H 2.099964 2.150013 6.343736 9.637438 1.081812 33 H 3.230455 2.148390 6.153126 12.272728 3.145201 34 H 3.239208 5.016506 1.915226 8.159881 4.374940 35 H 5.082500 6.127470 3.320759 10.942018 6.139300 36 H 6.885773 8.919600 3.349169 7.712395 8.186270 37 H 6.903077 9.112988 4.071772 5.633643 8.106163 38 H 8.089253 10.321523 5.833801 3.489793 9.127147 39 H 6.612063 8.660216 4.888191 3.492684 7.465506 40 H 5.106270 7.190683 2.519934 5.646308 6.192197 41 H 4.190424 4.534425 4.924463 10.702247 4.578472 42 H 7.127008 6.235606 8.277836 14.915010 7.128100 43 H 6.715612 6.093730 7.445780 14.696240 6.979269 44 H 3.257739 3.958142 4.082530 10.968944 4.115929 45 H 2.515375 4.185040 2.759197 9.212360 3.745352 46 H 5.631217 6.950420 2.986334 9.629685 6.655986 47 H 6.631676 7.912923 3.468297 10.537647 7.735495 48 H 6.078913 6.931771 4.176433 11.319066 6.977640 11 12 13 14 15 11 C 0.000000 12 C 2.521872 0.000000 13 C 3.376534 1.552397 0.000000 14 C 4.787700 2.542295 1.564006 0.000000 15 C 5.880979 3.914509 2.559521 1.532902 0.000000 16 C 5.443590 2.965457 2.519294 1.503169 2.479273 17 C 7.205469 4.782404 4.812480 3.912269 4.669819 18 C 6.664829 4.379526 4.265429 3.667799 4.343454 19 C 10.365984 8.961034 8.922409 8.914775 9.256527 20 C 7.379214 5.359551 5.278038 4.930212 5.474255 21 C 8.372974 6.405215 6.524670 6.142690 6.763628 22 C 9.251424 7.484153 7.590653 7.340289 7.878856 23 C 9.248101 7.672093 7.623012 7.538120 7.927632 24 C 8.357953 6.825587 6.590670 6.593845 6.867446 25 C 7.380969 5.626812 5.335133 5.232165 5.557870 26 C 3.298507 2.514215 1.523577 2.534634 2.995325 27 C 3.715530 3.581480 2.532380 3.619858 3.661984 28 C 4.379184 4.721707 3.806811 4.767104 4.655391 29 C 4.687709 5.080769 4.350507 5.121815 5.094898 30 C 4.358260 4.392345 3.848281 4.420286 4.636206 31 C 3.667636 3.108356 2.562043 3.123454 3.614980 32 H 3.129842 4.455190 5.212036 6.625423 7.624779 33 H 1.081178 2.857386 3.579643 4.861530 5.901348 34 H 4.378952 2.657121 1.921960 2.475971 3.068860 35 H 4.904645 2.737496 2.167646 1.093602 2.154212 36 H 8.124724 5.740400 5.871779 4.948578 5.669380 37 H 8.619757 6.560869 6.817950 6.309400 7.041047 38 H 10.091736 8.347295 8.553610 8.271855 8.857512 39 H 8.603965 7.281086 6.931201 7.069755 7.210110 40 H 6.826462 5.136049 4.615941 4.606997 4.786438 41 H 4.003440 3.821819 2.723783 3.860112 3.813777 42 H 5.520007 6.128684 5.434352 6.172796 6.059304 43 H 5.007392 5.073218 4.697539 5.095314 5.349517 44 H 2.723473 1.091316 2.188170 2.813056 4.223483 45 H 3.300829 1.091452 2.176489 2.731043 4.174186 46 H 6.060761 4.218441 2.781335 2.167862 1.092443 47 H 6.834320 4.708121 3.511275 2.170683 1.092973 48 H 5.862036 4.237242 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735482 6.607681 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719647 3.026243 2.501491 3.716134 1.402242 22 C 5.975445 4.403587 3.772379 2.451177 2.423296 23 C 6.322857 5.203691 4.267626 1.428957 2.798839 24 C 5.540656 4.941976 3.762320 2.451604 2.423591 25 C 4.157489 3.762158 2.485095 3.717190 1.401621 26 C 3.860761 6.240901 5.750922 10.286365 6.758528 27 C 4.869056 7.231766 6.548129 10.520070 7.364669 28 C 6.123420 8.524277 7.900750 11.855020 8.744371 29 C 6.573607 8.983663 8.547366 12.904733 9.541988 30 C 5.868580 8.213064 7.959342 12.724443 9.089804 31 C 4.527047 6.851260 6.606911 11.483766 7.761482 32 H 6.758527 7.930710 7.043812 8.882573 7.136748 33 H 5.722539 7.619978 7.213246 11.281424 8.075562 34 H 2.430955 4.179087 3.163857 7.097584 3.775255 35 H 2.118737 4.261010 4.330079 9.797716 5.699552 36 H 3.489918 1.080586 2.214891 6.603708 2.938925 37 H 4.826190 2.738202 2.728272 4.581820 2.162382 38 H 6.863471 5.067056 4.646696 2.673227 3.406842 39 H 6.182874 5.881437 4.632027 2.674419 3.407154 40 H 3.778451 4.032860 2.685237 4.591847 2.151397 41 H 4.886261 7.128788 6.269240 9.755600 6.899046 42 H 7.638087 10.050613 9.624049 13.922550 10.612540 43 H 6.513910 8.773878 8.661449 13.618664 9.866638 44 H 3.379846 5.136011 5.003906 9.876009 6.124086 45 H 2.551912 3.918846 3.530736 8.121785 4.475408 46 H 2.763979 4.793450 4.183914 8.566040 5.079268 47 H 2.689683 4.480798 4.392781 9.428154 5.578142 48 H 3.434282 5.703980 5.399762 10.234440 6.521948 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426821 1.400862 0.000000 25 C 2.414528 2.788911 2.410298 1.385655 0.000000 26 C 8.032257 9.073205 9.026370 7.917264 6.706576 27 C 8.697562 9.605108 9.358695 8.136137 7.051322 28 C 10.080356 10.988219 10.717690 9.473449 8.413014 29 C 10.841532 11.849049 11.704909 10.515433 9.373681 30 C 10.323888 11.431277 11.449936 10.355104 9.124456 31 C 8.970090 10.101233 10.181092 9.138480 7.876129 32 H 7.917249 8.365099 8.089098 7.319480 6.812136 33 H 9.096748 10.059820 10.113531 9.206199 8.149331 34 H 5.106751 6.000217 5.844640 4.726410 3.533579 35 H 6.800756 8.070079 8.397958 7.541051 6.166343 36 H 2.928515 4.248982 5.272023 5.286252 4.290065 37 H 1.085087 2.132821 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158354 3.409018 3.873519 39 H 3.873716 3.409324 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394009 2.142933 1.084233 41 H 8.249610 9.042508 8.664810 7.390214 6.406708 42 H 11.918944 12.915470 12.742527 11.532533 10.412691 43 H 11.054222 12.213819 12.315568 11.266707 10.003443 44 H 7.090880 8.248170 8.557977 7.779318 6.543225 45 H 5.418983 6.518631 6.814167 6.092883 4.902393 46 H 6.434515 7.421073 7.300056 6.144444 4.914854 47 H 6.773542 7.929193 8.084592 7.121584 5.810547 48 H 7.826554 8.928637 8.928150 7.816276 6.534874 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395957 2.380279 2.723385 2.395500 1.384939 32 H 5.626324 5.611822 6.434449 7.199665 7.211730 33 H 3.139081 3.651107 4.059727 4.058429 3.592998 34 H 3.193685 3.609097 4.993778 5.875526 5.632160 35 H 2.761126 4.038796 4.995883 5.052049 4.099010 36 H 7.294960 8.307921 9.595262 10.023949 9.208584 37 H 8.336546 9.142960 10.512599 11.160015 10.517952 38 H 10.052540 10.629936 12.015194 12.846588 12.382720 39 H 8.139590 8.173560 9.456774 10.591358 10.572972 40 H 5.885276 6.113551 7.452917 8.462773 8.305572 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411440 3.870182 3.380227 2.164331 1.084429 44 H 2.738362 3.986808 4.924685 4.980568 4.046573 45 H 3.459715 4.486824 5.711446 6.134234 5.429871 46 H 3.321291 3.651945 4.734078 5.439957 5.222887 47 H 4.004646 4.723695 5.636629 5.958196 5.404402 48 H 2.663038 3.187347 3.924798 4.234172 3.847350 31 32 33 34 35 31 C 0.000000 32 H 6.474750 0.000000 33 H 3.096633 4.161173 0.000000 34 H 4.431781 5.006260 4.955043 0.000000 35 H 2.827930 7.117712 4.774113 3.479570 0.000000 36 H 7.848880 8.734542 8.544536 5.221371 5.204330 37 H 9.140954 8.379674 9.278487 5.636672 6.814512 38 H 11.036724 9.124285 10.903868 7.024781 8.939327 39 H 9.433582 7.367214 9.477058 5.013433 8.079076 40 H 7.116477 6.442430 7.555921 2.745142 5.623861 41 H 3.368759 5.269181 4.209884 3.169422 4.519594 42 H 3.389588 7.981389 4.825444 6.929591 6.059130 43 H 2.135596 8.002044 4.102807 6.553201 4.570974 44 H 2.802975 5.152987 2.684247 3.639717 2.561262 45 H 4.102920 4.594119 3.789916 2.552692 3.023435 46 H 4.246933 7.399141 6.235495 2.645295 3.062039 47 H 4.425973 8.583120 6.822661 3.878725 2.513590 48 H 3.064512 7.871971 5.722023 3.742022 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306227 0.000000 38 H 4.708671 2.457352 0.000000 39 H 6.300853 4.958543 4.304358 0.000000 40 H 4.762388 4.299320 4.957737 2.473260 0.000000 41 H 8.205808 8.805920 10.089083 7.325654 5.423830 42 H 11.086977 12.243195 13.918278 11.567056 9.481671 43 H 9.720082 11.164968 13.133966 11.536909 9.226418 44 H 6.026945 7.105340 9.057748 8.292708 6.097773 45 H 4.824254 5.524352 7.339444 6.662750 4.587132 46 H 5.804904 6.869973 8.446131 6.371983 4.036507 47 H 5.371492 6.958554 8.857931 7.541269 5.154902 48 H 6.700660 8.106385 9.918049 8.081854 5.697036 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953018 2.522812 0.000000 44 H 4.472759 5.980394 4.525141 0.000000 45 H 4.562843 7.193157 6.080592 1.772827 0.000000 46 H 3.490850 6.395496 6.058333 4.762408 4.401567 47 H 4.892010 6.872571 5.984578 4.908076 4.821359 48 H 3.550087 5.131424 4.545187 4.413758 4.734834 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305668 0.0724291 0.0656209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9869377093 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 379. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 2414 615. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 379. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3130 1504. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 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 -0.000000085 0.000000010 -0.000000025 2 9 0.000000195 0.000000702 0.000000391 3 9 0.000000116 0.000000856 0.000000170 4 8 0.000000001 0.000000099 -0.000000083 5 7 0.000000027 -0.000000030 0.000000574 6 7 0.000000311 -0.000000254 0.000000470 7 7 0.000000365 -0.000000048 0.000000829 8 7 -0.000000120 -0.000000103 -0.000000317 9 7 -0.000000449 -0.000001485 -0.000000806 10 6 0.000000250 -0.000000247 0.000000560 11 6 0.000000390 0.000000118 0.000000701 12 6 0.000000306 0.000000060 0.000000309 13 6 0.000000109 0.000000369 0.000000155 14 6 -0.000000004 0.000000285 -0.000000042 15 6 -0.000000128 0.000000531 -0.000000250 16 6 -0.000000009 0.000000066 -0.000000158 17 6 -0.000000157 -0.000000203 -0.000000347 18 6 -0.000000213 -0.000000378 -0.000000115 19 6 -0.000000257 -0.000001383 -0.000000600 20 6 -0.000000220 -0.000000565 -0.000000360 21 6 -0.000000254 -0.000000793 -0.000000478 22 6 -0.000000283 -0.000001038 -0.000000510 23 6 -0.000000361 -0.000001046 -0.000000526 24 6 -0.000000330 -0.000000812 -0.000000684 25 6 -0.000000227 -0.000000599 -0.000000497 26 6 0.000000161 0.000000517 0.000000181 27 6 0.000000110 0.000000556 0.000000146 28 6 0.000000094 0.000000830 0.000000225 29 6 0.000000241 0.000001000 0.000000369 30 6 0.000000242 0.000000951 0.000000453 31 6 0.000000161 0.000000766 0.000000290 32 1 0.000000260 -0.000000434 0.000000641 33 1 0.000000339 0.000000354 0.000000752 34 1 -0.000000050 -0.000000039 -0.000000039 35 1 0.000000061 0.000000485 0.000000059 36 1 -0.000000111 -0.000000399 -0.000000297 37 1 -0.000000168 -0.000000806 -0.000000342 38 1 -0.000000281 -0.000001231 -0.000000500 39 1 -0.000000313 -0.000000851 -0.000000628 40 1 -0.000000241 -0.000000415 -0.000000466 41 1 0.000000029 0.000000436 0.000000058 42 1 0.000000253 0.000001187 0.000000436 43 1 0.000000285 0.000001114 0.000000539 44 1 0.000000227 0.000000224 0.000000446 45 1 0.000000095 -0.000000041 0.000000330 46 1 -0.000000147 0.000000421 -0.000000383 47 1 -0.000000157 0.000000553 -0.000000402 48 1 -0.000000067 0.000000711 -0.000000228 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001485 RMS 0.000000480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000119 RMS 0.000000029 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= 4.55D-13 DEPred=-8.00D-12 R=-5.68D-02 Trust test=-5.68D-02 RLast= 6.09D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 ITU= -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00208 0.00314 0.00342 0.00420 0.00693 Eigenvalues --- 0.00849 0.00956 0.01331 0.01483 0.01655 Eigenvalues --- 0.01805 0.01915 0.02037 0.02072 0.02078 Eigenvalues --- 0.02139 0.02150 0.02169 0.02184 0.02194 Eigenvalues --- 0.02203 0.02211 0.02219 0.02236 0.02242 Eigenvalues --- 0.02261 0.02269 0.02286 0.02295 0.02405 Eigenvalues --- 0.02449 0.02500 0.03199 0.04546 0.04780 Eigenvalues --- 0.04888 0.05064 0.05448 0.05546 0.05598 Eigenvalues --- 0.05845 0.05929 0.06537 0.06701 0.07449 Eigenvalues --- 0.07472 0.08510 0.08659 0.09840 0.12720 Eigenvalues --- 0.14921 0.15364 0.15819 0.15903 0.15961 Eigenvalues --- 0.15993 0.16001 0.16002 0.16010 0.16019 Eigenvalues --- 0.16028 0.16098 0.16137 0.16943 0.18126 Eigenvalues --- 0.19091 0.19489 0.20764 0.21668 0.22109 Eigenvalues --- 0.22191 0.22859 0.23070 0.23505 0.23795 Eigenvalues --- 0.24234 0.24562 0.24804 0.24900 0.25010 Eigenvalues --- 0.25114 0.25378 0.25755 0.26233 0.26706 Eigenvalues --- 0.27493 0.28591 0.29548 0.29970 0.30756 Eigenvalues --- 0.32719 0.33564 0.34462 0.34500 0.34552 Eigenvalues --- 0.34685 0.34731 0.34786 0.35066 0.35349 Eigenvalues --- 0.35419 0.35446 0.35482 0.35496 0.35556 Eigenvalues --- 0.35679 0.35915 0.35996 0.36440 0.37006 Eigenvalues --- 0.39749 0.40964 0.41539 0.42242 0.42531 Eigenvalues --- 0.42975 0.44035 0.45490 0.45689 0.46795 Eigenvalues --- 0.46915 0.46964 0.47452 0.47718 0.47839 Eigenvalues --- 0.48076 0.48761 0.49269 0.51544 0.51823 Eigenvalues --- 0.52971 0.54203 0.54352 0.56791 0.59576 Eigenvalues --- 0.62415 0.68012 1.26607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-1.50271607D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08477189D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001436 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 0.00000 0.00000 0.00000 0.00000 3.27903 R2 3.23777 -0.00000 0.00000 -0.00000 -0.00000 3.23777 R3 2.55707 0.00000 0.00000 0.00000 0.00000 2.55707 R4 2.53667 0.00000 0.00000 0.00000 0.00000 2.53667 R5 2.64916 0.00000 0.00000 -0.00000 -0.00000 2.64916 R6 1.84578 0.00000 0.00000 0.00000 0.00000 1.84578 R7 2.54818 0.00000 0.00000 0.00000 0.00000 2.54818 R8 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R9 2.72919 -0.00000 0.00000 -0.00000 -0.00000 2.72919 R10 2.49586 -0.00000 0.00000 -0.00000 -0.00000 2.49586 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49618 -0.00000 0.00000 -0.00000 -0.00000 2.49618 R13 2.46433 -0.00000 0.00000 -0.00000 -0.00000 2.46433 R14 2.60306 0.00000 0.00000 0.00000 0.00000 2.60306 R15 2.19649 -0.00000 0.00000 -0.00000 -0.00000 2.19649 R16 2.04433 -0.00000 0.00000 -0.00000 -0.00000 2.04433 R17 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R18 2.93360 -0.00000 0.00000 -0.00000 -0.00000 2.93360 R19 2.06229 0.00000 0.00000 0.00000 0.00000 2.06229 R20 2.06255 0.00000 0.00000 0.00000 0.00000 2.06255 R21 2.95554 0.00000 0.00000 0.00000 0.00000 2.95554 R22 2.87914 0.00000 0.00000 0.00000 0.00000 2.87914 R23 2.89676 -0.00000 0.00000 -0.00000 -0.00000 2.89676 R24 2.84058 0.00000 0.00000 -0.00000 -0.00000 2.84058 R25 2.06661 0.00000 0.00000 -0.00000 -0.00000 2.06661 R26 2.06442 0.00000 0.00000 -0.00000 -0.00000 2.06442 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59095 -0.00000 0.00000 -0.00000 -0.00000 2.59094 R30 2.04201 -0.00000 0.00000 0.00000 0.00000 2.04201 R31 2.77577 -0.00000 0.00000 -0.00000 -0.00000 2.77577 R32 2.70034 0.00000 0.00000 0.00000 0.00000 2.70034 R33 2.64985 -0.00000 0.00000 -0.00000 -0.00000 2.64985 R34 2.64868 0.00000 0.00000 0.00000 0.00000 2.64868 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05052 -0.00000 0.00000 0.00000 0.00000 2.05052 R37 2.64918 0.00000 0.00000 -0.00000 -0.00000 2.64918 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64725 0.00000 0.00000 0.00000 0.00000 2.64725 R40 2.61851 0.00000 0.00000 -0.00000 -0.00000 2.61851 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 2.63625 -0.00000 0.00000 -0.00000 -0.00000 2.63625 R44 2.63798 0.00000 0.00000 0.00000 0.00000 2.63798 R45 2.61936 0.00000 0.00000 0.00000 0.00000 2.61936 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61876 -0.00000 0.00000 -0.00000 -0.00000 2.61876 R48 2.62818 0.00000 0.00000 0.00000 0.00000 2.62818 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61715 -0.00000 0.00000 -0.00000 -0.00000 2.61715 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56465 0.00000 0.00000 -0.00000 -0.00000 1.56465 A2 1.85758 -0.00000 0.00000 0.00000 0.00000 1.85758 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.11036 0.00000 0.00000 0.00000 0.00000 2.11036 A5 2.25826 -0.00000 0.00000 -0.00000 -0.00000 2.25826 A6 1.78747 -0.00000 0.00000 -0.00000 -0.00000 1.78747 A7 1.78454 0.00000 0.00000 -0.00000 -0.00000 1.78454 A8 1.96018 0.00000 0.00000 -0.00000 -0.00000 1.96018 A9 2.01053 0.00000 0.00000 0.00000 0.00000 2.01053 A10 2.12142 -0.00000 0.00000 -0.00000 -0.00000 2.12142 A11 2.15121 -0.00000 0.00000 -0.00000 -0.00000 2.15121 A12 1.92827 0.00000 0.00000 0.00000 0.00000 1.92827 A13 2.14580 -0.00000 0.00000 -0.00000 -0.00000 2.14580 A14 2.20906 -0.00000 0.00000 -0.00000 -0.00000 2.20906 A15 1.96613 0.00000 0.00000 0.00000 0.00000 1.96613 A16 1.90001 -0.00000 0.00000 -0.00000 -0.00000 1.90001 A17 1.85811 -0.00000 0.00000 0.00000 0.00000 1.85811 A18 1.92877 -0.00000 0.00000 -0.00000 -0.00000 1.92877 A19 1.91261 -0.00000 0.00000 0.00000 0.00000 1.91261 A20 1.89580 -0.00000 0.00000 -0.00000 -0.00000 1.89580 A21 1.91772 0.00000 0.00000 0.00000 0.00000 1.91772 A22 1.92664 0.00000 0.00000 -0.00000 -0.00000 1.92664 A23 1.87161 -0.00000 0.00000 -0.00000 -0.00000 1.87161 A24 1.90814 -0.00000 0.00000 -0.00000 -0.00000 1.90814 A25 1.91361 0.00000 0.00000 -0.00000 -0.00000 1.91361 A26 1.92589 0.00000 0.00000 0.00000 0.00000 1.92589 A27 1.94557 0.00000 0.00000 -0.00000 -0.00000 1.94557 A28 1.92735 -0.00000 0.00000 -0.00000 -0.00000 1.92735 A29 1.88481 -0.00000 0.00000 -0.00000 -0.00000 1.88481 A30 1.91094 0.00000 0.00000 0.00000 0.00000 1.91094 A31 1.90346 0.00000 0.00000 0.00000 0.00000 1.90346 A32 1.89059 0.00000 0.00000 0.00000 0.00000 1.89059 A33 1.92333 -0.00000 0.00000 -0.00000 -0.00000 1.92333 A34 1.92668 0.00000 0.00000 0.00000 0.00000 1.92668 A35 1.93064 0.00000 0.00000 -0.00000 -0.00000 1.93064 A36 1.89681 0.00000 0.00000 0.00000 0.00000 1.89681 A37 1.89567 -0.00000 0.00000 -0.00000 -0.00000 1.89567 A38 1.88984 -0.00000 0.00000 0.00000 0.00000 1.88984 A39 1.98237 -0.00000 0.00000 -0.00000 -0.00000 1.98237 A40 2.14282 0.00000 0.00000 0.00000 0.00000 2.14282 A41 2.15772 -0.00000 0.00000 -0.00000 -0.00000 2.15772 A42 1.92753 0.00000 0.00000 0.00000 0.00000 1.92753 A43 2.10674 0.00000 0.00000 0.00000 0.00000 2.10674 A44 2.24865 -0.00000 0.00000 -0.00000 -0.00000 2.24865 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08828 -0.00000 0.00000 -0.00000 -0.00000 2.08828 A47 2.20485 0.00000 0.00000 0.00000 0.00000 2.20485 A48 2.11523 -0.00000 0.00000 -0.00000 -0.00000 2.11523 A49 2.09293 -0.00000 0.00000 -0.00000 -0.00000 2.09293 A50 2.07503 0.00000 0.00000 0.00000 0.00000 2.07503 A51 2.10856 0.00000 0.00000 -0.00000 -0.00000 2.10856 A52 2.09844 -0.00000 0.00000 -0.00000 -0.00000 2.09844 A53 2.07604 -0.00000 0.00000 0.00000 0.00000 2.07604 A54 2.09029 0.00000 0.00000 -0.00000 -0.00000 2.09029 A55 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A56 2.09297 -0.00000 0.00000 -0.00000 -0.00000 2.09297 A57 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A58 2.09562 -0.00000 0.00000 -0.00000 -0.00000 2.09562 A59 2.09378 -0.00000 0.00000 0.00000 0.00000 2.09378 A60 2.09023 0.00000 0.00000 0.00000 0.00000 2.09023 A61 2.09301 -0.00000 0.00000 -0.00000 -0.00000 2.09301 A62 2.09994 0.00000 0.00000 0.00000 0.00000 2.09994 A63 2.10844 -0.00000 0.00000 -0.00000 -0.00000 2.10844 A64 2.08255 -0.00000 0.00000 -0.00000 -0.00000 2.08255 A65 2.09216 0.00000 0.00000 0.00000 0.00000 2.09216 A66 2.09985 -0.00000 0.00000 -0.00000 -0.00000 2.09985 A67 2.14042 0.00000 0.00000 0.00000 0.00000 2.14042 A68 2.04281 -0.00000 0.00000 -0.00000 -0.00000 2.04281 A69 2.09460 -0.00000 0.00000 -0.00000 -0.00000 2.09460 A70 2.08652 -0.00000 0.00000 -0.00000 -0.00000 2.08652 A71 2.10207 0.00000 0.00000 0.00000 0.00000 2.10207 A72 2.07032 -0.00000 0.00000 0.00000 0.00000 2.07032 A73 2.07626 -0.00000 0.00000 -0.00000 -0.00000 2.07625 A74 2.13661 0.00000 0.00000 0.00000 0.00000 2.13661 A75 2.06268 -0.00000 0.00000 -0.00000 -0.00000 2.06268 A76 2.10028 -0.00000 0.00000 -0.00000 -0.00000 2.10028 A77 2.12022 0.00000 0.00000 0.00000 0.00000 2.12022 A78 2.08244 0.00000 0.00000 0.00000 0.00000 2.08244 A79 2.11981 0.00000 0.00000 0.00000 0.00000 2.11981 A80 2.08094 -0.00000 0.00000 -0.00000 -0.00000 2.08094 A81 2.08299 0.00000 0.00000 0.00000 0.00000 2.08299 A82 2.05295 -0.00000 0.00000 -0.00000 -0.00000 2.05295 A83 2.14724 -0.00000 0.00000 -0.00000 -0.00000 2.14724 A84 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 A85 3.14243 -0.00000 0.00000 -0.00000 -0.00000 3.14243 D1 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D2 3.11764 0.00000 0.00000 0.00000 0.00000 3.11764 D3 0.00680 -0.00000 0.00000 -0.00000 -0.00000 0.00680 D4 -3.11241 -0.00000 0.00000 0.00000 0.00000 -3.11241 D5 1.26821 -0.00000 0.00000 -0.00000 -0.00000 1.26821 D6 -0.83759 0.00000 0.00000 -0.00000 -0.00000 -0.83759 D7 -2.93621 -0.00000 0.00000 -0.00000 -0.00000 -2.93621 D8 0.00279 0.00000 0.00000 0.00000 0.00000 0.00279 D9 3.11014 -0.00000 0.00000 -0.00000 -0.00000 3.11014 D10 -0.00386 -0.00000 0.00000 -0.00000 -0.00000 -0.00386 D11 -3.13549 0.00000 0.00000 0.00000 0.00000 -3.13549 D12 -3.10744 0.00000 0.00000 0.00000 0.00000 -3.10744 D13 0.04412 0.00000 0.00000 0.00000 0.00000 0.04412 D14 -1.56807 0.00000 0.00000 0.00001 0.00001 -1.56806 D15 2.56939 0.00000 0.00000 0.00001 0.00001 2.56940 D16 0.52869 0.00000 0.00000 0.00001 0.00001 0.52870 D17 1.53180 0.00000 0.00000 0.00001 0.00001 1.53180 D18 -0.61393 0.00000 0.00000 0.00001 0.00001 -0.61392 D19 -2.65463 0.00000 0.00000 0.00001 0.00001 -2.65462 D20 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D21 3.13317 -0.00000 0.00000 -0.00000 -0.00000 3.13317 D22 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D23 -3.13523 0.00000 0.00000 0.00000 0.00000 -3.13523 D24 0.00303 0.00000 0.00000 0.00000 0.00000 0.00303 D25 3.13421 -0.00000 0.00000 -0.00000 -0.00000 3.13421 D26 -0.00791 -0.00000 0.00000 -0.00000 -0.00000 -0.00791 D27 -3.12469 -0.00000 0.00000 -0.00000 -0.00000 -3.12469 D28 0.01347 0.00000 0.00000 0.00000 0.00000 0.01347 D29 3.14091 0.00000 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0.00000 0.00000 0.01441 D103 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D104 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D105 -0.01260 -0.00000 0.00000 -0.00000 -0.00000 -0.01260 D106 3.12607 -0.00000 0.00000 -0.00000 -0.00000 3.12606 D107 -3.13848 -0.00000 0.00000 0.00000 0.00000 -3.13848 D108 0.00019 -0.00000 0.00000 0.00000 0.00000 0.00019 D109 3.14106 -0.00000 0.00000 -0.00000 -0.00000 3.14106 D110 -0.00037 -0.00000 0.00000 -0.00000 -0.00000 -0.00037 D111 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D112 -3.14090 0.00000 0.00000 0.00000 0.00000 -3.14090 D113 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14117 D114 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D115 0.00026 -0.00000 0.00000 -0.00000 -0.00000 0.00026 D116 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D117 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D118 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D120 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D121 3.13842 0.00000 0.00000 -0.00000 -0.00000 3.13842 D122 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D123 -0.00389 0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14058 0.00000 0.00000 0.00000 0.00000 3.14058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000084 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-5.123358D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963929 7.975236 6.692538 2 9 0 -2.001262 10.812193 2.800645 3 9 0 2.380793 9.369815 -0.041608 4 8 0 1.081695 8.427955 4.472778 5 7 0 1.113059 11.199951 5.092891 6 7 0 2.115474 10.928002 5.952828 7 7 0 2.702487 12.609296 4.559579 8 7 0 -0.488442 7.381186 6.490046 9 7 0 3.763520 4.213864 11.973990 10 6 0 3.041950 11.797874 5.593178 11 6 0 1.480423 12.199218 4.271086 12 6 0 -0.110830 10.433497 5.113689 13 6 0 -0.055747 9.193709 4.181044 14 6 0 -1.351871 8.340591 4.376921 15 6 0 -1.362348 7.116074 3.454838 16 6 0 -1.474214 7.892839 5.806629 17 6 0 -2.183560 7.277740 8.049044 18 6 0 -0.863940 7.032997 7.768803 19 6 0 2.979740 4.694531 11.262891 20 6 0 0.123598 6.439555 8.679947 21 6 0 -0.114767 6.363664 10.059695 22 6 0 0.815699 5.790175 10.909670 23 6 0 2.015252 5.284743 10.389201 24 6 0 2.268870 5.362419 9.013679 25 6 0 1.328757 5.935250 8.172198 26 6 0 0.065415 9.648017 2.731833 27 6 0 1.181928 9.294130 1.974005 28 6 0 1.294468 9.726224 0.661789 29 6 0 0.328220 10.510803 0.052516 30 6 0 -0.790361 10.871021 0.796338 31 6 0 -0.900856 10.438656 2.107409 32 1 0 3.995473 11.851802 6.101313 33 1 0 0.834185 12.593234 3.499027 34 1 0 0.907117 7.988419 5.327388 35 1 0 -2.211777 8.973380 4.140052 36 1 0 -2.733602 7.070145 8.955699 37 1 0 -1.028465 6.771480 10.479523 38 1 0 0.624292 5.738298 11.976024 39 1 0 3.197545 4.971597 8.611795 40 1 0 1.519894 5.989470 7.106324 41 1 0 1.956955 8.682332 2.418512 42 1 0 0.450738 10.829930 -0.976323 43 1 0 -1.578963 11.482782 0.372261 44 1 0 -0.940224 11.085494 4.834445 45 1 0 -0.254947 10.108838 6.145723 46 1 0 -0.479318 6.499204 3.636941 47 1 0 -2.254897 6.511465 3.634824 48 1 0 -1.362588 7.423912 2.406343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911403 0.000000 3 F 8.709743 5.418604 0.000000 4 O 4.636741 4.240901 4.791078 0.000000 5 N 5.438703 3.886353 5.596394 2.840685 0.000000 6 N 5.921684 5.186250 6.199322 3.083745 1.348438 7 N 7.624454 5.333731 5.636368 4.485323 2.190196 8 N 2.553808 5.260429 7.406056 2.762323 4.370334 9 N 9.343459 12.685460 13.148017 9.012154 10.157749 10 C 7.203592 5.848401 6.171175 4.056384 2.080486 11 C 6.592247 4.025936 5.235982 3.797642 1.344936 12 C 4.083624 3.011198 5.823804 2.419728 1.444226 13 C 4.031104 2.882711 4.878374 1.401878 2.494510 14 C 2.845048 3.002527 5.874987 2.437019 3.842451 15 C 3.712939 3.807555 5.596034 2.954755 5.048654 16 C 1.735187 4.223310 7.158520 2.932265 4.259155 17 C 1.713355 6.330188 9.522013 4.977405 5.915258 18 C 2.540889 6.344952 8.774482 4.073719 5.332217 19 C 8.184030 11.569173 12.247804 7.977886 9.158269 20 C 3.980067 7.628970 9.473483 4.750996 6.042134 21 C 4.696024 8.720211 10.830563 6.075069 7.040339 22 C 6.069950 9.945462 11.627288 6.961481 7.949152 23 C 6.759905 10.211330 11.208176 6.764272 7.990904 24 C 6.292591 9.302465 9.903029 5.605951 7.126378 25 C 4.977760 7.982930 8.964911 4.467698 6.102929 26 C 5.259496 2.373014 3.623582 2.356324 3.013412 27 C 6.418113 3.622230 2.346423 2.646539 3.655729 28 C 7.587479 4.076257 1.342347 4.031676 4.673270 29 C 7.833086 3.615181 2.350270 4.944157 5.147453 30 C 6.919186 2.342432 3.607214 4.794723 4.710793 31 C 5.598938 1.353145 4.065700 3.683530 3.680832 32 H 7.988153 6.923585 6.819305 4.781732 3.122521 33 H 6.778650 3.420469 5.031751 4.284741 2.135278 34 H 4.104729 4.776693 5.736383 0.976743 3.226661 35 H 2.842043 2.284636 6.223756 3.354870 4.113399 36 H 2.448293 7.240437 10.601748 6.041252 6.839107 37 H 4.419990 8.731487 11.360836 6.578577 7.294744 38 H 6.767159 10.808585 12.676619 7.983869 8.800344 39 H 7.118227 9.742157 9.741293 5.792642 7.451185 40 H 4.921296 7.361798 7.953666 3.615770 5.600762 41 H 6.556095 4.511077 2.589298 2.247397 3.768670 42 H 8.866829 4.503122 2.594367 5.988346 6.116449 43 H 7.359817 2.554423 4.507282 5.764140 5.441629 44 H 4.149892 2.310159 6.143989 3.358791 2.072646 45 H 3.491396 3.838473 6.765822 2.722265 2.042161 46 H 4.205786 4.649471 5.472876 2.618294 5.172280 47 H 3.463375 4.388216 6.570840 3.938013 5.954073 48 H 4.608656 3.470422 4.877695 3.354515 5.254031 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432707 6.421984 0.000000 9 N 9.167884 11.250892 7.627892 0.000000 10 C 1.320751 1.357191 5.724961 9.937436 0.000000 11 C 2.201712 1.320922 5.658060 11.327539 2.085035 12 C 2.430045 3.599429 3.369504 10.037836 3.468639 13 C 3.295632 4.406516 2.967146 10.005781 4.286201 14 C 4.604418 5.890078 2.476140 10.045524 5.721691 15 C 5.732887 6.922343 3.169619 10.357282 6.774186 16 C 4.703133 6.422223 1.304069 8.888479 5.974162 17 C 6.016663 8.029652 2.305341 7.756307 7.332724 18 C 5.229316 7.356197 1.377481 6.858899 6.534017 19 C 8.234069 10.375682 6.482780 1.162331 9.088839 20 C 5.617020 7.854541 2.461083 5.390125 6.837873 21 C 6.532497 8.786132 3.730600 4.829831 7.710076 22 C 7.256512 9.507052 4.874954 3.508159 8.325487 23 C 7.178985 9.386473 5.085958 2.591288 8.153332 24 C 6.353586 8.517292 4.248166 3.509500 7.328886 25 C 5.520154 7.712396 2.867504 4.831652 6.629988 26 C 4.026899 4.366232 4.423737 11.341228 4.654991 27 C 4.401372 4.470751 5.181131 11.509709 4.777743 28 C 5.487569 5.048503 6.530433 12.823736 5.627079 29 C 6.179159 5.509485 7.204390 13.913096 6.302365 30 C 5.919165 5.420661 6.684939 13.783884 6.209294 31 C 4.911716 4.869178 5.359638 12.563990 5.435419 32 H 2.099964 2.150013 6.343739 9.637439 1.081812 33 H 3.230455 2.148390 6.153128 12.272727 3.145201 34 H 3.239206 5.016512 1.915226 8.159879 4.374941 35 H 5.082500 6.127469 3.320759 10.942017 6.139299 36 H 6.885771 8.919593 3.349169 7.712393 8.186267 37 H 6.903043 9.112949 4.071768 5.633644 8.106127 38 H 8.089224 10.321491 5.833798 3.489793 9.127117 39 H 6.612091 8.660253 4.888194 3.492684 7.465542 40 H 5.106307 7.190726 2.519938 5.646308 6.192239 41 H 4.190411 4.534427 4.924463 10.702244 4.578462 42 H 7.126998 6.235602 8.277836 14.915007 7.128088 43 H 6.715607 6.093725 7.445779 14.696238 6.979262 44 H 3.257741 3.958139 4.082527 10.968938 4.115929 45 H 2.515380 4.185040 2.759196 9.212354 3.745354 46 H 5.631211 6.950423 2.986333 9.629685 6.655982 47 H 6.631673 7.912925 3.468296 10.537647 7.735494 48 H 6.078908 6.931772 4.176432 11.319065 6.977637 11 12 13 14 15 11 C 0.000000 12 C 2.521871 0.000000 13 C 3.376538 1.552397 0.000000 14 C 4.787701 2.542295 1.564006 0.000000 15 C 5.880982 3.914509 2.559521 1.532902 0.000000 16 C 5.443590 2.965456 2.519293 1.503169 2.479273 17 C 7.205462 4.782397 4.812478 3.912269 4.669823 18 C 6.664826 4.379522 4.265427 3.667799 4.343455 19 C 10.365983 8.961029 8.922406 8.914774 9.256526 20 C 7.379211 5.359546 5.278035 4.930212 5.474256 21 C 8.372951 6.405196 6.524659 6.142686 6.763632 22 C 9.251405 7.484136 7.590643 7.340286 7.878859 23 C 9.248099 7.672088 7.623009 7.538119 7.927632 24 C 8.357970 6.825594 6.590674 6.593846 6.867442 25 C 7.380987 5.626821 5.335140 5.232166 5.557866 26 C 3.298511 2.514215 1.523577 2.534634 2.995326 27 C 3.715537 3.581480 2.532380 3.619859 3.661985 28 C 4.379189 4.721706 3.806811 4.767105 4.655393 29 C 4.687712 5.080768 4.350507 5.121816 5.094900 30 C 4.358261 4.392346 3.848281 4.420287 4.636207 31 C 3.667637 3.108357 2.562043 3.123455 3.614981 32 H 3.129842 4.455190 5.212032 6.625422 7.624775 33 H 1.081178 2.857385 3.579651 4.861534 5.901355 34 H 4.378959 2.657121 1.921961 2.475972 3.068859 35 H 4.904644 2.737497 2.167646 1.093602 2.154212 36 H 8.124715 5.740393 5.871777 4.948579 5.669384 37 H 8.619719 6.560839 6.817933 6.309395 7.041053 38 H 10.091705 8.347271 8.553597 8.271851 8.857517 39 H 8.603997 7.281102 6.931211 7.069757 7.210105 40 H 6.826500 5.136072 4.615956 4.607000 4.786429 41 H 4.003448 3.821817 2.723782 3.860113 3.813778 42 H 5.520009 6.128684 5.434352 6.172797 6.059307 43 H 5.007390 5.073219 4.697539 5.095315 5.349518 44 H 2.723469 1.091316 2.188169 2.813054 4.223482 45 H 3.300827 1.091453 2.176489 2.731044 4.174186 46 H 6.060766 4.218440 2.781334 2.167862 1.092443 47 H 6.834323 4.708121 3.511275 2.170684 1.092973 48 H 5.862040 4.237242 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735481 6.607681 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719645 3.026245 2.501490 3.716134 1.402242 22 C 5.975444 4.403588 3.772379 2.451178 2.423296 23 C 6.322856 5.203691 4.267625 1.428957 2.798838 24 C 5.540657 4.941974 3.762319 2.451604 2.423591 25 C 4.157490 3.762156 2.485095 3.717191 1.401621 26 C 3.860761 6.240899 5.750921 10.286362 6.758526 27 C 4.869057 7.231766 6.548128 10.520068 7.364667 28 C 6.123421 8.524276 7.900750 11.855017 8.744370 29 C 6.573608 8.983662 8.547366 12.904731 9.541986 30 C 5.868580 8.213063 7.959341 12.724441 9.089802 31 C 4.527047 6.851258 6.606910 11.483764 7.761480 32 H 6.758529 7.930709 7.043813 8.882574 7.136749 33 H 5.722539 7.619968 7.213242 11.281422 8.075558 34 H 2.430956 4.179086 3.163856 7.097581 3.775253 35 H 2.118737 4.261010 4.330079 9.797715 5.699552 36 H 3.489918 1.080586 2.214890 6.603707 2.938924 37 H 4.826187 2.738207 2.728271 4.581821 2.162382 38 H 6.863469 5.067059 4.646696 2.673227 3.406842 39 H 6.182875 5.881435 4.632026 2.674418 3.407154 40 H 3.778453 4.032857 2.685236 4.591847 2.151397 41 H 4.886262 7.128788 6.269240 9.755597 6.899045 42 H 7.638088 10.050613 9.624049 13.922547 10.612538 43 H 6.513910 8.773876 8.661448 13.618662 9.866636 44 H 3.379843 5.136003 5.003900 9.876003 6.124080 45 H 2.551911 3.918838 3.530730 8.121780 4.475402 46 H 2.763979 4.793455 4.183916 8.566039 5.079270 47 H 2.689683 4.480804 4.392783 9.428154 5.578144 48 H 3.434282 5.703983 5.399763 10.234440 6.521949 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426822 1.400862 0.000000 25 C 2.414528 2.788912 2.410298 1.385655 0.000000 26 C 8.032248 9.073196 9.026367 7.917269 6.706582 27 C 8.697553 9.605100 9.358693 8.136142 7.051328 28 C 10.080347 10.988211 10.717688 9.473454 8.413020 29 C 10.841524 11.849040 11.704906 10.515437 9.373686 30 C 10.323879 11.431269 11.449934 10.355109 9.124462 31 C 8.970081 10.101224 10.181089 9.138485 7.876135 32 H 7.917229 8.365081 8.089099 7.319503 6.812160 33 H 9.096726 10.059800 10.113529 9.206215 8.149349 34 H 5.106741 6.000209 5.844637 4.726415 3.533586 35 H 6.800753 8.070076 8.397957 7.541053 6.166345 36 H 2.928519 4.248984 5.272021 5.286248 4.290061 37 H 1.085087 2.132821 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158353 3.409018 3.873519 39 H 3.873716 3.409324 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394010 2.142933 1.084233 41 H 8.249602 9.042500 8.664807 7.390219 6.406715 42 H 11.918936 12.915462 12.742525 11.532538 10.412697 43 H 11.054213 12.213811 12.315566 11.266711 10.003448 44 H 7.090861 8.248153 8.557971 7.779324 6.543232 45 H 5.418962 6.518613 6.814161 6.092890 4.902402 46 H 6.434520 7.421077 7.300056 6.144439 4.914849 47 H 6.773550 7.929200 8.084593 7.121578 5.810540 48 H 7.826556 8.928639 8.928150 7.816273 6.534871 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395957 2.380279 2.723385 2.395500 1.384939 32 H 5.626315 5.611809 6.434433 7.199651 7.211720 33 H 3.139092 3.651124 4.059745 4.058443 3.593007 34 H 3.193686 3.609097 4.993778 5.875527 5.632160 35 H 2.761126 4.038796 4.995883 5.052049 4.099010 36 H 7.294959 8.307920 9.595262 10.023949 9.208583 37 H 8.336530 9.142945 10.512585 11.160000 10.517937 38 H 10.052527 10.629924 12.015182 12.846575 12.382707 39 H 8.139600 8.173571 9.456785 10.591368 10.572982 40 H 5.885290 6.113567 7.452931 8.462786 8.305585 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411440 3.870182 3.380227 2.164331 1.084430 44 H 2.738362 3.986807 4.924685 4.980568 4.046574 45 H 3.459716 4.486824 5.711446 6.134234 5.429872 46 H 3.321291 3.651946 4.734080 5.439959 5.222888 47 H 4.004647 4.723697 5.636631 5.958198 5.404404 48 H 2.663039 3.187349 3.924801 4.234174 3.847352 31 32 33 34 35 31 C 0.000000 32 H 6.474743 0.000000 33 H 3.096640 4.161173 0.000000 34 H 4.431781 5.006260 4.955052 0.000000 35 H 2.827929 7.117711 4.774112 3.479570 0.000000 36 H 7.848879 8.734541 8.544524 5.221370 5.204331 37 H 9.140938 8.379639 9.278449 5.636658 6.814506 38 H 11.036711 9.124254 10.903838 7.024770 8.939323 39 H 9.433592 7.367254 9.477089 5.013443 8.079079 40 H 7.116490 6.442474 7.555957 2.745161 5.623865 41 H 3.368759 5.269167 4.209902 3.169421 4.519594 42 H 3.389588 7.981373 4.825457 6.929591 6.059130 43 H 2.135596 8.002035 4.102811 6.553201 4.570974 44 H 2.802976 5.152989 2.684240 3.639716 2.561261 45 H 4.102921 4.594123 3.789912 2.552692 3.023436 46 H 4.246933 7.399135 6.235505 2.645293 3.062039 47 H 4.425974 8.583117 6.822667 3.878724 2.513591 48 H 3.064513 7.871965 5.722033 3.742022 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306238 0.000000 38 H 4.708676 2.457353 0.000000 39 H 6.300848 4.958543 4.304358 0.000000 40 H 4.762382 4.299319 4.957738 2.473261 0.000000 41 H 8.205808 8.805906 10.089071 7.325665 5.423846 42 H 11.086977 12.243181 13.918266 11.567066 9.481684 43 H 9.720081 11.164953 13.133954 11.536918 9.226430 44 H 6.026937 7.105309 9.057724 8.292723 6.097793 45 H 4.824246 5.524320 7.339419 6.662766 4.587156 46 H 5.804908 6.869980 8.446137 6.371976 4.036496 47 H 5.371499 6.958567 8.857942 7.541258 5.154886 48 H 6.700664 8.106389 9.918052 8.081850 5.697030 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953018 2.522813 0.000000 44 H 4.472757 5.980394 4.525142 0.000000 45 H 4.562842 7.193157 6.080593 1.772827 0.000000 46 H 3.490851 6.395498 6.058334 4.762406 4.401566 47 H 4.892011 6.872574 5.984580 4.908075 4.821359 48 H 3.550089 5.131427 4.545188 4.413757 4.734834 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305668 0.0724291 0.0656209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9870731388 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= 0.000018 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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3292. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 1363 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 3292. Iteration 1 A^-1*A deviation from orthogonality is 3.15D-15 for 3047 2475. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 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 -0.000000113 0.000000103 -0.000000225 2 9 0.000000236 0.000000692 0.000000409 3 9 0.000000134 0.000000838 0.000000161 4 8 -0.000000042 0.000000103 0.000000095 5 7 0.000000428 -0.000000012 0.000000541 6 7 0.000000081 -0.000000185 0.000000372 7 7 0.000000430 0.000000024 0.000000725 8 7 -0.000000235 -0.000000077 -0.000000177 9 7 -0.000000431 -0.000001501 -0.000000783 10 6 0.000000272 -0.000000331 0.000000734 11 6 0.000000168 0.000000074 0.000000682 12 6 0.000000115 0.000000158 0.000000397 13 6 0.000000025 0.000000203 0.000000085 14 6 -0.000000044 0.000000404 -0.000000022 15 6 -0.000000092 0.000000518 -0.000000294 16 6 0.000000115 0.000000037 -0.000000056 17 6 -0.000000130 -0.000000309 -0.000000155 18 6 0.000000009 -0.000000295 -0.000000520 19 6 -0.000000348 -0.000001321 -0.000000664 20 6 -0.000000203 -0.000000599 -0.000000393 21 6 -0.000000214 -0.000000831 -0.000000367 22 6 -0.000000314 -0.000001057 -0.000000483 23 6 -0.000000312 -0.000001055 -0.000000654 24 6 -0.000000280 -0.000000820 -0.000000560 25 6 -0.000000255 -0.000000575 -0.000000482 26 6 0.000000101 0.000000547 0.000000199 27 6 0.000000039 0.000000599 0.000000189 28 6 0.000000177 0.000000788 0.000000255 29 6 0.000000187 0.000001020 0.000000349 30 6 0.000000208 0.000000978 0.000000441 31 6 0.000000254 0.000000675 0.000000405 32 1 0.000000305 -0.000000423 0.000000653 33 1 0.000000383 0.000000316 0.000000754 34 1 -0.000000017 0.000000018 -0.000000194 35 1 0.000000052 0.000000444 0.000000064 36 1 -0.000000197 -0.000000390 -0.000000257 37 1 -0.000000208 -0.000000832 -0.000000332 38 1 -0.000000297 -0.000001253 -0.000000512 39 1 -0.000000325 -0.000000819 -0.000000641 40 1 -0.000000225 -0.000000396 -0.000000438 41 1 0.000000042 0.000000426 0.000000024 42 1 0.000000247 0.000001192 0.000000415 43 1 0.000000296 0.000001113 0.000000529 44 1 0.000000235 0.000000218 0.000000480 45 1 0.000000145 -0.000000080 0.000000242 46 1 -0.000000175 0.000000404 -0.000000386 47 1 -0.000000155 0.000000565 -0.000000394 48 1 -0.000000074 0.000000704 -0.000000212 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001501 RMS 0.000000480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000125 RMS 0.000000033 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= -5.46D-12 DEPred=-5.12D-12 R= 1.07D+00 Trust test= 1.07D+00 RLast= 4.85D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 ITU= -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00208 0.00314 0.00342 0.00420 0.00693 Eigenvalues --- 0.00849 0.00956 0.01331 0.01483 0.01655 Eigenvalues --- 0.01805 0.01915 0.02037 0.02072 0.02078 Eigenvalues --- 0.02139 0.02150 0.02169 0.02184 0.02194 Eigenvalues --- 0.02203 0.02211 0.02219 0.02236 0.02242 Eigenvalues --- 0.02261 0.02269 0.02286 0.02295 0.02405 Eigenvalues --- 0.02449 0.02500 0.03199 0.04546 0.04780 Eigenvalues --- 0.04888 0.05064 0.05448 0.05546 0.05598 Eigenvalues --- 0.05845 0.05929 0.06537 0.06701 0.07449 Eigenvalues --- 0.07472 0.08510 0.08659 0.09840 0.12720 Eigenvalues --- 0.14921 0.15364 0.15819 0.15903 0.15961 Eigenvalues --- 0.15993 0.16001 0.16002 0.16010 0.16019 Eigenvalues --- 0.16028 0.16098 0.16137 0.16943 0.18126 Eigenvalues --- 0.19091 0.19489 0.20764 0.21668 0.22109 Eigenvalues --- 0.22191 0.22859 0.23070 0.23505 0.23795 Eigenvalues --- 0.24234 0.24562 0.24804 0.24900 0.25010 Eigenvalues --- 0.25114 0.25378 0.25755 0.26233 0.26706 Eigenvalues --- 0.27493 0.28591 0.29548 0.29970 0.30756 Eigenvalues --- 0.32719 0.33564 0.34462 0.34500 0.34552 Eigenvalues --- 0.34685 0.34731 0.34786 0.35066 0.35349 Eigenvalues --- 0.35419 0.35446 0.35482 0.35496 0.35556 Eigenvalues --- 0.35679 0.35915 0.35996 0.36440 0.37006 Eigenvalues --- 0.39749 0.40964 0.41539 0.42242 0.42531 Eigenvalues --- 0.42975 0.44035 0.45490 0.45689 0.46795 Eigenvalues --- 0.46915 0.46964 0.47452 0.47718 0.47839 Eigenvalues --- 0.48076 0.48761 0.49269 0.51544 0.51823 Eigenvalues --- 0.52971 0.54203 0.54352 0.56791 0.59576 Eigenvalues --- 0.62415 0.68012 1.26607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-1.94725853D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08477192D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001658 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 0.00000 0.00000 -0.00000 -0.00000 3.27903 R2 3.23777 0.00000 0.00000 0.00000 0.00000 3.23777 R3 2.55707 -0.00000 0.00000 -0.00000 -0.00000 2.55707 R4 2.53667 0.00000 0.00000 -0.00000 -0.00000 2.53667 R5 2.64916 -0.00000 0.00000 0.00000 0.00000 2.64916 R6 1.84578 -0.00000 0.00000 -0.00000 -0.00000 1.84578 R7 2.54818 -0.00000 0.00000 -0.00000 -0.00000 2.54818 R8 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R9 2.72919 0.00000 0.00000 0.00000 0.00000 2.72919 R10 2.49586 -0.00000 0.00000 0.00000 0.00000 2.49586 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49618 0.00000 0.00000 0.00000 0.00000 2.49618 R13 2.46433 -0.00000 0.00000 -0.00000 -0.00000 2.46433 R14 2.60306 -0.00000 0.00000 -0.00000 -0.00000 2.60306 R15 2.19649 -0.00000 0.00000 0.00000 0.00000 2.19649 R16 2.04433 0.00000 0.00000 0.00000 0.00000 2.04433 R17 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R18 2.93360 0.00000 0.00000 0.00000 0.00000 2.93360 R19 2.06229 -0.00000 0.00000 -0.00000 -0.00000 2.06229 R20 2.06255 -0.00000 0.00000 -0.00000 -0.00000 2.06255 R21 2.95554 -0.00000 0.00000 -0.00000 -0.00000 2.95554 R22 2.87914 -0.00000 0.00000 -0.00000 -0.00000 2.87914 R23 2.89676 0.00000 0.00000 0.00000 0.00000 2.89676 R24 2.84058 -0.00000 0.00000 0.00000 0.00000 2.84058 R25 2.06661 -0.00000 0.00000 -0.00000 -0.00000 2.06661 R26 2.06442 -0.00000 0.00000 -0.00000 -0.00000 2.06442 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06500 -0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59094 0.00000 0.00000 0.00000 0.00000 2.59095 R30 2.04201 0.00000 0.00000 0.00000 0.00000 2.04201 R31 2.77577 0.00000 0.00000 0.00000 0.00000 2.77577 R32 2.70034 0.00000 0.00000 -0.00000 -0.00000 2.70034 R33 2.64985 0.00000 0.00000 0.00000 0.00000 2.64985 R34 2.64868 -0.00000 0.00000 -0.00000 -0.00000 2.64868 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05052 0.00000 0.00000 -0.00000 -0.00000 2.05052 R37 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64725 -0.00000 0.00000 -0.00000 -0.00000 2.64725 R40 2.61851 0.00000 0.00000 0.00000 0.00000 2.61851 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 2.63625 -0.00000 0.00000 -0.00000 -0.00000 2.63625 R44 2.63798 -0.00000 0.00000 -0.00000 -0.00000 2.63798 R45 2.61936 0.00000 0.00000 -0.00000 -0.00000 2.61936 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61876 0.00000 0.00000 0.00000 0.00000 2.61876 R48 2.62818 0.00000 0.00000 -0.00000 -0.00000 2.62818 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61715 0.00000 0.00000 0.00000 0.00000 2.61715 R51 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56465 -0.00000 0.00000 -0.00000 -0.00000 1.56465 A2 1.85758 0.00000 0.00000 -0.00000 -0.00000 1.85758 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.11036 -0.00000 0.00000 -0.00000 -0.00000 2.11036 A5 2.25826 -0.00000 0.00000 0.00000 0.00000 2.25826 A6 1.78747 0.00000 0.00000 0.00000 0.00000 1.78747 A7 1.78454 -0.00000 0.00000 0.00000 0.00000 1.78454 A8 1.96018 0.00000 0.00000 0.00000 0.00000 1.96018 A9 2.01053 -0.00000 0.00000 -0.00000 -0.00000 2.01053 A10 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A11 2.15121 0.00000 0.00000 0.00000 0.00000 2.15121 A12 1.92827 -0.00000 0.00000 -0.00000 -0.00000 1.92827 A13 2.14580 0.00000 0.00000 0.00000 0.00000 2.14580 A14 2.20906 0.00000 0.00000 0.00000 0.00000 2.20906 A15 1.96613 -0.00000 0.00000 -0.00000 -0.00000 1.96613 A16 1.90001 0.00000 0.00000 0.00000 0.00000 1.90001 A17 1.85811 0.00000 0.00000 -0.00000 -0.00000 1.85811 A18 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A19 1.91261 0.00000 0.00000 -0.00000 -0.00000 1.91261 A20 1.89580 -0.00000 0.00000 0.00000 0.00000 1.89580 A21 1.91772 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000096 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-6.497000D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963930 7.975236 6.692539 2 9 0 -2.001261 10.812197 2.800646 3 9 0 2.380785 9.369804 -0.041613 4 8 0 1.081694 8.427958 4.472778 5 7 0 1.113065 11.199952 5.092888 6 7 0 2.115473 10.928007 5.952834 7 7 0 2.702502 12.609286 4.559573 8 7 0 -0.488441 7.381192 6.490050 9 7 0 3.763520 4.213865 11.973991 10 6 0 3.041955 11.797872 5.593182 11 6 0 1.480438 12.199209 4.271076 12 6 0 -0.110827 10.433502 5.113686 13 6 0 -0.055747 9.193712 4.181044 14 6 0 -1.351872 8.340597 4.376924 15 6 0 -1.362354 7.116079 3.454842 16 6 0 -1.474214 7.892844 5.806632 17 6 0 -2.183561 7.277738 8.049044 18 6 0 -0.863940 7.032999 7.768805 19 6 0 2.979740 4.694532 11.262892 20 6 0 0.123598 6.439556 8.679949 21 6 0 -0.114780 6.363637 10.059693 22 6 0 0.815686 5.790148 10.909668 23 6 0 2.015253 5.284744 10.389202 24 6 0 2.268884 5.362448 9.013685 25 6 0 1.328770 5.935279 8.172204 26 6 0 0.065413 9.648017 2.731832 27 6 0 1.181924 9.294126 1.974002 28 6 0 1.294462 9.726217 0.661785 29 6 0 0.328214 10.510797 0.052513 30 6 0 -0.790365 10.871019 0.796337 31 6 0 -0.900857 10.438657 2.107409 32 1 0 3.995475 11.851801 6.101324 33 1 0 0.834207 12.593220 3.499009 34 1 0 0.907116 7.988423 5.327388 35 1 0 -2.211778 8.973386 4.140057 36 1 0 -2.733604 7.070142 8.955699 37 1 0 -1.028489 6.771429 10.479519 38 1 0 0.624268 5.738248 11.976018 39 1 0 3.197569 4.971648 8.611803 40 1 0 1.519918 5.989520 7.106333 41 1 0 1.956950 8.682327 2.418509 42 1 0 0.450730 10.829921 -0.976328 43 1 0 -1.578966 11.482781 0.372260 44 1 0 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6.330191 9.522013 4.977406 5.915265 18 C 2.540889 6.344954 8.774481 4.073720 5.332220 19 C 8.184031 11.569175 12.247806 7.977888 9.158270 20 C 3.980067 7.628972 9.473484 4.750998 6.042137 21 C 4.696023 8.720222 10.830571 6.075080 7.040362 22 C 6.069949 9.945472 11.627297 6.961491 7.949172 23 C 6.759906 10.211333 11.208178 6.764274 7.990906 24 C 6.292592 9.302460 9.903022 5.605944 7.126361 25 C 4.977761 7.982924 8.964903 4.467690 6.102909 26 C 5.259497 2.373014 3.623582 2.356324 3.013414 27 C 6.418112 3.622230 2.346423 2.646540 3.655730 28 C 7.587479 4.076257 1.342347 4.031676 4.673272 29 C 7.833086 3.615181 2.350270 4.944157 5.147456 30 C 6.919187 2.342432 3.607214 4.794723 4.710795 31 C 5.598940 1.353145 4.065700 3.683530 3.680834 32 H 7.988154 6.923590 6.819326 4.781735 3.122521 33 H 6.778662 3.420472 5.031731 4.284727 2.135278 34 H 4.104730 4.776692 5.736383 0.976743 3.226658 35 H 2.842042 2.284636 6.223756 3.354870 4.113400 36 H 2.448293 7.240440 10.601747 6.041254 6.839115 37 H 4.419989 8.731505 11.360851 6.578594 7.294783 38 H 6.767158 10.808599 12.676632 7.983883 8.800375 39 H 7.118229 9.742146 9.741280 5.792628 7.451154 40 H 4.921299 7.361784 7.953650 3.615748 5.600722 41 H 6.556094 4.511077 2.589298 2.247398 3.768671 42 H 8.866828 4.503122 2.594368 5.988346 6.116452 43 H 7.359819 2.554423 4.507282 5.764140 5.441632 44 H 4.149902 2.310158 6.143989 3.358791 2.072647 45 H 3.491403 3.838470 6.765822 2.722264 2.042161 46 H 4.205780 4.649470 5.472873 2.618297 5.172280 47 H 3.463367 4.388215 6.570837 3.938015 5.954073 48 H 4.608652 3.470420 4.877692 3.354517 5.254031 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432704 6.421979 0.000000 9 N 9.167884 11.250887 7.627893 0.000000 10 C 1.320751 1.357191 5.724957 9.937432 0.000000 11 C 2.201712 1.320922 5.658057 11.327537 2.085035 12 C 2.430045 3.599430 3.369505 10.037841 3.468639 13 C 3.295636 4.406514 2.967147 10.005784 4.286204 14 C 4.604418 5.890077 2.476140 10.045526 5.721691 15 C 5.732891 6.922341 3.169620 10.357284 6.774188 16 C 4.703131 6.422221 1.304069 8.888479 5.974159 17 C 6.016665 8.029659 2.305341 7.756307 7.332727 18 C 5.229315 7.356198 1.377481 6.858899 6.534016 19 C 8.234069 10.375677 6.482781 1.162331 9.088835 20 C 5.617020 7.854540 2.461083 5.390125 6.837872 21 C 6.532518 8.786155 3.730603 4.829831 7.710098 22 C 7.256531 9.507072 4.874956 3.508159 8.325505 23 C 7.178985 9.386469 5.085958 2.591288 8.153329 24 C 6.353565 8.517265 4.248165 3.509501 7.328858 25 C 5.520131 7.712367 2.867502 4.831652 6.629959 26 C 4.026907 4.366233 4.423737 11.341231 4.654998 27 C 4.401384 4.470751 5.181131 11.509712 4.777753 28 C 5.487582 5.048505 6.530433 12.823739 5.627092 29 C 6.179170 5.509490 7.204390 13.913099 6.302378 30 C 5.919173 5.420667 6.684939 13.783887 6.209304 31 C 4.911722 4.869182 5.359638 12.563992 5.435426 32 H 2.099964 2.150013 6.343733 9.637432 1.081812 33 H 3.230455 2.148390 6.153126 12.272726 3.145201 34 H 3.239207 5.016505 1.915226 8.159882 4.374938 35 H 5.082500 6.127471 3.320759 10.942018 6.139300 36 H 6.885773 8.919601 3.349169 7.712395 8.186271 37 H 6.903080 9.112992 4.071772 5.633643 8.106166 38 H 8.089254 10.321525 5.833801 3.489793 9.127149 39 H 6.612054 8.660206 4.888191 3.492684 7.465496 40 H 5.106261 7.190674 2.519933 5.646308 6.192187 41 H 4.190425 4.534425 4.924462 10.702247 4.578472 42 H 7.127010 6.235608 8.277836 14.915010 7.128101 43 H 6.715614 6.093732 7.445779 14.696241 6.979271 44 H 3.257739 3.958142 4.082530 10.968944 4.115929 45 H 2.515375 4.185040 2.759197 9.212360 3.745351 46 H 5.631217 6.950420 2.986335 9.629688 6.655985 47 H 6.631676 7.912923 3.468297 10.537649 7.735495 48 H 6.078913 6.931771 4.176434 11.319068 6.977641 11 12 13 14 15 11 C 0.000000 12 C 2.521872 0.000000 13 C 3.376534 1.552397 0.000000 14 C 4.787700 2.542295 1.564006 0.000000 15 C 5.880979 3.914509 2.559521 1.532902 0.000000 16 C 5.443590 2.965458 2.519294 1.503169 2.479273 17 C 7.205471 4.782405 4.812481 3.912269 4.669819 18 C 6.664829 4.379527 4.265429 3.667799 4.343454 19 C 10.365982 8.961034 8.922409 8.914775 9.256528 20 C 7.379213 5.359552 5.278038 4.930212 5.474256 21 C 8.372975 6.405217 6.524671 6.142690 6.763628 22 C 9.251425 7.484155 7.590654 7.340289 7.878856 23 C 9.248099 7.672093 7.623012 7.538121 7.927633 24 C 8.357948 6.825585 6.590669 6.593845 6.867448 25 C 7.380964 5.626810 5.335132 5.232165 5.557872 26 C 3.298507 2.514215 1.523577 2.534634 2.995325 27 C 3.715530 3.581480 2.532380 3.619858 3.661984 28 C 4.379184 4.721707 3.806811 4.767104 4.655391 29 C 4.687710 5.080769 4.350507 5.121815 5.094897 30 C 4.358261 4.392346 3.848281 4.420286 4.636205 31 C 3.667637 3.108356 2.562043 3.123454 3.614980 32 H 3.129842 4.455190 5.212035 6.625423 7.624779 33 H 1.081178 2.857386 3.579643 4.861530 5.901348 34 H 4.378951 2.657121 1.921960 2.475972 3.068861 35 H 4.904646 2.737496 2.167646 1.093602 2.154212 36 H 8.124726 5.740402 5.871780 4.948578 5.669379 37 H 8.619761 6.560872 6.817952 6.309401 7.041047 38 H 10.091738 8.347298 8.553612 8.271855 8.857512 39 H 8.603958 7.281083 6.931199 7.069755 7.210113 40 H 6.826454 5.136045 4.615938 4.606996 4.786440 41 H 4.003439 3.821819 2.723783 3.860112 3.813777 42 H 5.520008 6.128684 5.434352 6.172796 6.059304 43 H 5.007393 5.073218 4.697539 5.095314 5.349516 44 H 2.723473 1.091316 2.188170 2.813056 4.223483 45 H 3.300829 1.091452 2.176489 2.731043 4.174186 46 H 6.060761 4.218441 2.781335 2.167862 1.092443 47 H 6.834320 4.708121 3.511275 2.170683 1.092973 48 H 5.862036 4.237242 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735482 6.607681 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719647 3.026243 2.501491 3.716134 1.402242 22 C 5.975445 4.403587 3.772379 2.451177 2.423296 23 C 6.322857 5.203691 4.267626 1.428957 2.798839 24 C 5.540656 4.941976 3.762320 2.451604 2.423591 25 C 4.157489 3.762158 2.485095 3.717191 1.401621 26 C 3.860761 6.240901 5.750922 10.286365 6.758528 27 C 4.869056 7.231766 6.548129 10.520071 7.364669 28 C 6.123420 8.524277 7.900750 11.855020 8.744371 29 C 6.573607 8.983663 8.547367 12.904733 9.541988 30 C 5.868580 8.213065 7.959342 12.724444 9.089804 31 C 4.527047 6.851260 6.606911 11.483766 7.761482 32 H 6.758526 7.930709 7.043810 8.882568 7.136745 33 H 5.722540 7.619980 7.213246 11.281422 8.075561 34 H 2.430955 4.179087 3.163857 7.097584 3.775255 35 H 2.118737 4.261010 4.330079 9.797716 5.699552 36 H 3.489918 1.080586 2.214891 6.603708 2.938925 37 H 4.826191 2.738202 2.728272 4.581820 2.162382 38 H 6.863471 5.067056 4.646696 2.673227 3.406842 39 H 6.182874 5.881438 4.632027 2.674419 3.407154 40 H 3.778451 4.032861 2.685237 4.591847 2.151397 41 H 4.886261 7.128788 6.269240 9.755600 6.899046 42 H 7.638087 10.050613 9.624049 13.922550 10.612540 43 H 6.513910 8.773879 8.661449 13.618664 9.866638 44 H 3.379847 5.136013 5.003907 9.876009 6.124087 45 H 2.551912 3.918847 3.530737 8.121786 4.475408 46 H 2.763979 4.793450 4.183914 8.566042 5.079269 47 H 2.689682 4.480797 4.392781 9.428155 5.578143 48 H 3.434282 5.703980 5.399762 10.234442 6.521949 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426821 1.400862 0.000000 25 C 2.414528 2.788911 2.410298 1.385655 0.000000 26 C 8.032258 9.073206 9.026370 7.917263 6.706575 27 C 8.697563 9.605109 9.358695 8.136136 7.051321 28 C 10.080357 10.988220 10.717690 9.473448 8.413013 29 C 10.841533 11.849049 11.704909 10.515432 9.373679 30 C 10.323889 11.431278 11.449936 10.355103 9.124455 31 C 8.970091 10.101234 10.181092 9.138479 7.876128 32 H 7.917249 8.365098 8.089093 7.319472 6.812129 33 H 9.096750 10.059821 10.113529 9.206195 8.149327 34 H 5.106752 6.000218 5.844640 4.726409 3.533578 35 H 6.800756 8.070079 8.397958 7.541051 6.166343 36 H 2.928514 4.248981 5.272023 5.286253 4.290066 37 H 1.085087 2.132821 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158354 3.409018 3.873519 39 H 3.873716 3.409324 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394009 2.142933 1.084233 41 H 8.249611 9.042509 8.664810 7.390213 6.406707 42 H 11.918945 12.915471 12.742527 11.532532 10.412690 43 H 11.054223 12.213820 12.315568 11.266706 10.003442 44 H 7.090882 8.248173 8.557977 7.779316 6.543223 45 H 5.418985 6.518633 6.814167 6.092881 4.902391 46 H 6.434515 7.421074 7.300057 6.144446 4.914856 47 H 6.773541 7.929193 8.084594 7.121587 5.810550 48 H 7.826554 8.928638 8.928152 7.816278 6.534875 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395956 2.380279 2.723385 2.395500 1.384939 32 H 5.626325 5.611823 6.434451 7.199667 7.211732 33 H 3.139080 3.651106 4.059726 4.058429 3.592999 34 H 3.193685 3.609096 4.993778 5.875526 5.632160 35 H 2.761126 4.038796 4.995883 5.052050 4.099011 36 H 7.294961 8.307921 9.595262 10.023949 9.208585 37 H 8.336548 9.142961 10.512601 11.160017 10.517954 38 H 10.052541 10.629937 12.015196 12.846589 12.382722 39 H 8.139588 8.173558 9.456772 10.591356 10.572971 40 H 5.885273 6.113549 7.452915 8.462770 8.305570 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411440 3.870182 3.380227 2.164331 1.084429 44 H 2.738362 3.986807 4.924685 4.980567 4.046573 45 H 3.459715 4.486825 5.711446 6.134234 5.429871 46 H 3.321291 3.651944 4.734077 5.439956 5.222886 47 H 4.004645 4.723695 5.636629 5.958195 5.404402 48 H 2.663038 3.187347 3.924798 4.234171 3.847350 31 32 33 34 35 31 C 0.000000 32 H 6.474751 0.000000 33 H 3.096634 4.161173 0.000000 34 H 4.431781 5.006259 4.955042 0.000000 35 H 2.827930 7.117712 4.774114 3.479570 0.000000 36 H 7.848881 8.734542 8.544538 5.221371 5.204330 37 H 9.140956 8.379677 9.278492 5.636674 6.814512 38 H 11.036725 9.124286 10.903871 7.024782 8.939327 39 H 9.433580 7.367202 9.477052 5.013431 8.079075 40 H 7.116475 6.442419 7.555914 2.745138 5.623860 41 H 3.368759 5.269182 4.209883 3.169421 4.519594 42 H 3.389588 7.981391 4.825444 6.929591 6.059130 43 H 2.135596 8.002046 4.102808 6.553201 4.570975 44 H 2.802975 5.152987 2.684247 3.639717 2.561262 45 H 4.102919 4.594119 3.789916 2.552692 3.023434 46 H 4.246932 7.399140 6.235495 2.645295 3.062039 47 H 4.425973 8.583120 6.822661 3.878725 2.513590 48 H 3.064511 7.871971 5.722023 3.742023 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306225 0.000000 38 H 4.708670 2.457352 0.000000 39 H 6.300854 4.958543 4.304358 0.000000 40 H 4.762389 4.299320 4.957738 2.473260 0.000000 41 H 8.205808 8.805922 10.089084 7.325651 5.423827 42 H 11.086978 12.243197 13.918280 11.567054 9.481669 43 H 9.720082 11.164970 13.133968 11.536907 9.226416 44 H 6.026948 7.105344 9.057751 8.292705 6.097770 45 H 4.824256 5.524357 7.339447 6.662747 4.587128 46 H 5.804903 6.869973 8.446132 6.371987 4.036510 47 H 5.371491 6.958552 8.857931 7.541273 5.154906 48 H 6.700659 8.106385 9.918050 8.081856 5.697038 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953017 2.522812 0.000000 44 H 4.472758 5.980393 4.525141 0.000000 45 H 4.562843 7.193157 6.080592 1.772827 0.000000 46 H 3.490850 6.395496 6.058332 4.762408 4.401568 47 H 4.892010 6.872571 5.984577 4.908076 4.821359 48 H 3.550088 5.131424 4.545186 4.413758 4.734834 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305668 0.0724291 0.0656208 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9869352027 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= -0.000018 -0.000003 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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1907. Iteration 1 A*A^-1 deviation from orthogonality is 3.05D-15 for 1351 735. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1907. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2435 618. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 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 -0.000000055 0.000000001 -0.000000016 2 9 0.000000189 0.000000702 0.000000400 3 9 0.000000104 0.000000858 0.000000181 4 8 0.000000010 0.000000106 -0.000000097 5 7 0.000000029 -0.000000002 0.000000532 6 7 0.000000311 -0.000000288 0.000000509 7 7 0.000000307 -0.000000066 0.000000813 8 7 -0.000000052 -0.000000144 -0.000000258 9 7 -0.000000419 -0.000001504 -0.000000779 10 6 0.000000276 -0.000000219 0.000000549 11 6 0.000000430 0.000000143 0.000000698 12 6 0.000000283 0.000000056 0.000000302 13 6 0.000000125 0.000000352 0.000000172 14 6 0.000000011 0.000000282 -0.000000058 15 6 -0.000000128 0.000000531 -0.000000252 16 6 -0.000000109 0.000000117 -0.000000219 17 6 -0.000000115 -0.000000213 -0.000000352 18 6 -0.000000264 -0.000000381 -0.000000050 19 6 -0.000000329 -0.000001338 -0.000000666 20 6 -0.000000224 -0.000000558 -0.000000383 21 6 -0.000000229 -0.000000800 -0.000000489 22 6 -0.000000264 -0.000001047 -0.000000513 23 6 -0.000000363 -0.000001045 -0.000000534 24 6 -0.000000322 -0.000000821 -0.000000649 25 6 -0.000000247 -0.000000595 -0.000000460 26 6 0.000000155 0.000000513 0.000000201 27 6 0.000000137 0.000000551 0.000000122 28 6 0.000000091 0.000000840 0.000000208 29 6 0.000000244 0.000000992 0.000000383 30 6 0.000000257 0.000000950 0.000000435 31 6 0.000000137 0.000000784 0.000000277 32 1 0.000000259 -0.000000438 0.000000643 33 1 0.000000351 0.000000342 0.000000771 34 1 -0.000000059 -0.000000041 -0.000000032 35 1 0.000000054 0.000000491 0.000000061 36 1 -0.000000102 -0.000000392 -0.000000327 37 1 -0.000000166 -0.000000806 -0.000000337 38 1 -0.000000276 -0.000001230 -0.000000512 39 1 -0.000000319 -0.000000851 -0.000000625 40 1 -0.000000232 -0.000000420 -0.000000479 41 1 0.000000031 0.000000432 0.000000061 42 1 0.000000251 0.000001185 0.000000444 43 1 0.000000289 0.000001111 0.000000542 44 1 0.000000222 0.000000226 0.000000446 45 1 0.000000092 -0.000000054 0.000000342 46 1 -0.000000139 0.000000417 -0.000000380 47 1 -0.000000160 0.000000555 -0.000000398 48 1 -0.000000067 0.000000717 -0.000000229 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001504 RMS 0.000000480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000104 RMS 0.000000031 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= 3.32D-11 DEPred=-6.50D-12 R=-5.11D+00 Trust test=-5.11D+00 RLast= 5.39D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 ITU= 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00208 0.00314 0.00342 0.00420 0.00693 Eigenvalues --- 0.00849 0.00956 0.01331 0.01483 0.01655 Eigenvalues --- 0.01805 0.01915 0.02037 0.02072 0.02078 Eigenvalues --- 0.02139 0.02150 0.02169 0.02184 0.02194 Eigenvalues --- 0.02203 0.02211 0.02219 0.02236 0.02242 Eigenvalues --- 0.02261 0.02269 0.02286 0.02295 0.02405 Eigenvalues --- 0.02449 0.02500 0.03199 0.04546 0.04780 Eigenvalues --- 0.04888 0.05064 0.05448 0.05546 0.05598 Eigenvalues --- 0.05845 0.05929 0.06537 0.06701 0.07449 Eigenvalues --- 0.07472 0.08510 0.08659 0.09840 0.12720 Eigenvalues --- 0.14921 0.15364 0.15819 0.15903 0.15961 Eigenvalues --- 0.15993 0.16001 0.16002 0.16010 0.16019 Eigenvalues --- 0.16028 0.16098 0.16137 0.16943 0.18126 Eigenvalues --- 0.19091 0.19489 0.20764 0.21668 0.22109 Eigenvalues --- 0.22191 0.22859 0.23070 0.23505 0.23795 Eigenvalues --- 0.24234 0.24562 0.24804 0.24900 0.25010 Eigenvalues --- 0.25114 0.25378 0.25755 0.26233 0.26706 Eigenvalues --- 0.27493 0.28591 0.29548 0.29970 0.30756 Eigenvalues --- 0.32719 0.33564 0.34462 0.34500 0.34552 Eigenvalues --- 0.34685 0.34731 0.34786 0.35066 0.35349 Eigenvalues --- 0.35419 0.35446 0.35482 0.35496 0.35556 Eigenvalues --- 0.35679 0.35915 0.35996 0.36440 0.37006 Eigenvalues --- 0.39749 0.40964 0.41539 0.42242 0.42531 Eigenvalues --- 0.42975 0.44035 0.45490 0.45689 0.46795 Eigenvalues --- 0.46915 0.46964 0.47452 0.47718 0.47839 Eigenvalues --- 0.48076 0.48761 0.49269 0.51544 0.51823 Eigenvalues --- 0.52971 0.54203 0.54352 0.56791 0.59576 Eigenvalues --- 0.62415 0.68012 1.26607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-1.71819554D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08477189D-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 3.27903 0.00000 0.00000 0.00000 0.00000 3.27903 R2 3.23777 -0.00000 0.00000 -0.00000 -0.00000 3.23777 R3 2.55707 0.00000 0.00000 0.00000 0.00000 2.55707 R4 2.53667 -0.00000 0.00000 0.00000 0.00000 2.53667 R5 2.64916 0.00000 0.00000 -0.00000 -0.00000 2.64916 R6 1.84578 0.00000 0.00000 0.00000 0.00000 1.84578 R7 2.54818 0.00000 0.00000 0.00000 0.00000 2.54818 R8 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R9 2.72919 -0.00000 0.00000 -0.00000 -0.00000 2.72919 R10 2.49586 0.00000 0.00000 -0.00000 -0.00000 2.49586 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49618 -0.00000 0.00000 -0.00000 -0.00000 2.49618 R13 2.46433 0.00000 0.00000 -0.00000 -0.00000 2.46433 R14 2.60306 0.00000 0.00000 0.00000 0.00000 2.60306 R15 2.19649 -0.00000 0.00000 -0.00000 -0.00000 2.19649 R16 2.04433 -0.00000 0.00000 -0.00000 -0.00000 2.04433 R17 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R18 2.93360 -0.00000 0.00000 -0.00000 -0.00000 2.93360 R19 2.06229 0.00000 0.00000 0.00000 0.00000 2.06229 R20 2.06255 0.00000 0.00000 0.00000 0.00000 2.06255 R21 2.95554 0.00000 0.00000 0.00000 0.00000 2.95554 R22 2.87914 0.00000 0.00000 0.00000 0.00000 2.87914 R23 2.89676 -0.00000 0.00000 -0.00000 -0.00000 2.89676 R24 2.84058 0.00000 0.00000 -0.00000 -0.00000 2.84058 R25 2.06661 0.00000 0.00000 0.00000 0.00000 2.06661 R26 2.06442 0.00000 0.00000 0.00000 0.00000 2.06442 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59095 -0.00000 0.00000 -0.00000 -0.00000 2.59094 R30 2.04201 -0.00000 0.00000 -0.00000 -0.00000 2.04201 R31 2.77577 -0.00000 0.00000 -0.00000 -0.00000 2.77577 R32 2.70034 0.00000 0.00000 0.00000 0.00000 2.70034 R33 2.64985 -0.00000 0.00000 -0.00000 -0.00000 2.64985 R34 2.64868 0.00000 0.00000 0.00000 0.00000 2.64868 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05052 -0.00000 0.00000 0.00000 0.00000 2.05052 R37 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64725 0.00000 0.00000 0.00000 0.00000 2.64725 R40 2.61851 -0.00000 0.00000 -0.00000 -0.00000 2.61851 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 2.63625 0.00000 0.00000 0.00000 0.00000 2.63625 R44 2.63798 0.00000 0.00000 0.00000 0.00000 2.63798 R45 2.61936 -0.00000 0.00000 0.00000 0.00000 2.61936 R46 2.04628 0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61876 -0.00000 0.00000 -0.00000 -0.00000 2.61876 R48 2.62818 -0.00000 0.00000 0.00000 0.00000 2.62818 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61715 -0.00000 0.00000 -0.00000 -0.00000 2.61715 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56465 0.00000 0.00000 0.00000 0.00000 1.56465 A2 1.85758 -0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.01441 D103 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D104 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D105 -0.01260 -0.00000 0.00000 -0.00000 -0.00000 -0.01260 D106 3.12607 -0.00000 0.00000 -0.00000 -0.00000 3.12606 D107 -3.13848 -0.00000 0.00000 0.00000 0.00000 -3.13848 D108 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D109 3.14106 -0.00000 0.00000 -0.00000 -0.00000 3.14106 D110 -0.00037 -0.00000 0.00000 -0.00000 -0.00000 -0.00037 D111 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D112 -3.14090 0.00000 0.00000 0.00000 0.00000 -3.14090 D113 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14117 D114 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D115 0.00026 -0.00000 0.00000 -0.00000 -0.00000 0.00026 D116 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D117 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D118 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D120 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D121 3.13842 0.00000 0.00000 -0.00000 -0.00000 3.13842 D122 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D123 -0.00389 0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14058 0.00000 0.00000 0.00000 0.00000 3.14058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000090 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-5.980718D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963930 7.975235 6.692538 2 9 0 -2.001262 10.812193 2.800646 3 9 0 2.380793 9.369815 -0.041608 4 8 0 1.081695 8.427955 4.472778 5 7 0 1.113059 11.199951 5.092891 6 7 0 2.115475 10.928001 5.952827 7 7 0 2.702488 12.609296 4.559578 8 7 0 -0.488442 7.381186 6.490047 9 7 0 3.763520 4.213865 11.973990 10 6 0 3.041951 11.797873 5.593177 11 6 0 1.480423 12.199217 4.271086 12 6 0 -0.110830 10.433497 5.113689 13 6 0 -0.055747 9.193709 4.181044 14 6 0 -1.351871 8.340592 4.376921 15 6 0 -1.362349 7.116075 3.454838 16 6 0 -1.474214 7.892839 5.806629 17 6 0 -2.183560 7.277739 8.049043 18 6 0 -0.863940 7.032997 7.768803 19 6 0 2.979740 4.694532 11.262891 20 6 0 0.123598 6.439555 8.679948 21 6 0 -0.114768 6.363663 10.059695 22 6 0 0.815698 5.790174 10.909670 23 6 0 2.015252 5.284743 10.389201 24 6 0 2.268871 5.362421 9.013680 25 6 0 1.328758 5.935252 8.172199 26 6 0 0.065415 9.648017 2.731833 27 6 0 1.181928 9.294130 1.974005 28 6 0 1.294468 9.726224 0.661789 29 6 0 0.328220 10.510803 0.052516 30 6 0 -0.790361 10.871021 0.796339 31 6 0 -0.900856 10.438656 2.107409 32 1 0 3.995475 11.851801 6.101312 33 1 0 0.834185 12.593235 3.499028 34 1 0 0.907117 7.988419 5.327388 35 1 0 -2.211777 8.973380 4.140052 36 1 0 -2.733602 7.070144 8.955699 37 1 0 -1.028466 6.771477 10.479523 38 1 0 0.624290 5.738296 11.976024 39 1 0 3.197547 4.971601 8.611796 40 1 0 1.519896 5.989473 7.106325 41 1 0 1.956954 8.682332 2.418512 42 1 0 0.450737 10.829930 -0.976323 43 1 0 -1.578964 11.482783 0.372261 44 1 0 -0.940223 11.085495 4.834445 45 1 0 -0.254946 10.108838 6.145723 46 1 0 -0.479319 6.499204 3.636941 47 1 0 -2.254898 6.511466 3.634824 48 1 0 -1.362589 7.423913 2.406344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911403 0.000000 3 F 8.709743 5.418604 0.000000 4 O 4.636741 4.240901 4.791078 0.000000 5 N 5.438704 3.886353 5.596394 2.840685 0.000000 6 N 5.921685 5.186250 6.199322 3.083745 1.348438 7 N 7.624455 5.333731 5.636367 4.485323 2.190196 8 N 2.553808 5.260429 7.406056 2.762323 4.370334 9 N 9.343459 12.685460 13.148017 9.012154 10.157749 10 C 7.203594 5.848401 6.171175 4.056384 2.080486 11 C 6.592248 4.025936 5.235982 3.797642 1.344936 12 C 4.083626 3.011198 5.823804 2.419728 1.444226 13 C 4.031105 2.882711 4.878374 1.401878 2.494510 14 C 2.845048 3.002527 5.874987 2.437019 3.842451 15 C 3.712939 3.807555 5.596034 2.954755 5.048654 16 C 1.735187 4.223310 7.158520 2.932265 4.259155 17 C 1.713355 6.330188 9.522013 4.977405 5.915259 18 C 2.540889 6.344952 8.774482 4.073719 5.332217 19 C 8.184030 11.569173 12.247804 7.977886 9.158268 20 C 3.980067 7.628970 9.473483 4.750996 6.042134 21 C 4.696024 8.720211 10.830563 6.075070 7.040340 22 C 6.069950 9.945463 11.627289 6.961482 7.949153 23 C 6.759905 10.211330 11.208176 6.764272 7.990903 24 C 6.292591 9.302465 9.903028 5.605950 7.126376 25 C 4.977760 7.982930 8.964911 4.467698 6.102927 26 C 5.259497 2.373014 3.623582 2.356324 3.013412 27 C 6.418113 3.622230 2.346423 2.646539 3.655729 28 C 7.587480 4.076257 1.342347 4.031676 4.673270 29 C 7.833086 3.615181 2.350270 4.944157 5.147454 30 C 6.919186 2.342432 3.607214 4.794723 4.710793 31 C 5.598939 1.353145 4.065700 3.683530 3.680832 32 H 7.988155 6.923585 6.819305 4.781732 3.122521 33 H 6.778651 3.420469 5.031752 4.284741 2.135278 34 H 4.104730 4.776693 5.736383 0.976743 3.226661 35 H 2.842043 2.284636 6.223756 3.354870 4.113399 36 H 2.448293 7.240438 10.601748 6.041252 6.839108 37 H 4.419990 8.731488 11.360836 6.578578 7.294746 38 H 6.767159 10.808586 12.676620 7.983870 8.800346 39 H 7.118228 9.742156 9.741292 5.792641 7.451183 40 H 4.921297 7.361797 7.953666 3.615769 5.600760 41 H 6.556095 4.511077 2.589298 2.247397 3.768669 42 H 8.866829 4.503122 2.594367 5.988346 6.116449 43 H 7.359817 2.554423 4.507282 5.764140 5.441629 44 H 4.149893 2.310159 6.143988 3.358791 2.072646 45 H 3.491397 3.838473 6.765822 2.722265 2.042161 46 H 4.205785 4.649471 5.472875 2.618294 5.172280 47 H 3.463374 4.388216 6.570840 3.938013 5.954073 48 H 4.608656 3.470421 4.877695 3.354515 5.254031 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432707 6.421984 0.000000 9 N 9.167883 11.250891 7.627892 0.000000 10 C 1.320751 1.357191 5.724961 9.937435 0.000000 11 C 2.201712 1.320922 5.658060 11.327538 2.085035 12 C 2.430045 3.599429 3.369504 10.037836 3.468639 13 C 3.295632 4.406515 2.967146 10.005781 4.286201 14 C 4.604417 5.890078 2.476140 10.045524 5.721691 15 C 5.732887 6.922342 3.169619 10.357282 6.774185 16 C 4.703133 6.422223 1.304069 8.888479 5.974162 17 C 6.016664 8.029653 2.305341 7.756307 7.332726 18 C 5.229316 7.356198 1.377481 6.858899 6.534017 19 C 8.234068 10.375681 6.482780 1.162331 9.088839 20 C 5.617020 7.854541 2.461083 5.390125 6.837873 21 C 6.532499 8.786134 3.730600 4.829832 7.710078 22 C 7.256513 9.507053 4.874954 3.508159 8.325488 23 C 7.178985 9.386472 5.085958 2.591289 8.153332 24 C 6.353584 8.517290 4.248166 3.509500 7.328884 25 C 5.520152 7.712394 2.867504 4.831652 6.629986 26 C 4.026898 4.366232 4.423737 11.341228 4.654991 27 C 4.401372 4.470751 5.181131 11.509709 4.777742 28 C 5.487568 5.048503 6.530433 12.823737 5.627079 29 C 6.179159 5.509485 7.204390 13.913097 6.302365 30 C 5.919164 5.420661 6.684939 13.783884 6.209294 31 C 4.911716 4.869178 5.359638 12.563990 5.435418 32 H 2.099964 2.150013 6.343738 9.637438 1.081812 33 H 3.230455 2.148390 6.153128 12.272727 3.145201 34 H 3.239205 5.016512 1.915226 8.159879 4.374940 35 H 5.082500 6.127469 3.320759 10.942017 6.139299 36 H 6.885772 8.919594 3.349169 7.712394 8.186269 37 H 6.903046 9.112952 4.071768 5.633644 8.106130 38 H 8.089226 10.321493 5.833799 3.489793 9.127119 39 H 6.612088 8.660250 4.888194 3.492684 7.465539 40 H 5.106303 7.190722 2.519937 5.646308 6.192235 41 H 4.190411 4.534427 4.924463 10.702244 4.578461 42 H 7.126998 6.235602 8.277836 14.915008 7.128088 43 H 6.715607 6.093725 7.445779 14.696238 6.979262 44 H 3.257741 3.958139 4.082527 10.968938 4.115929 45 H 2.515380 4.185040 2.759196 9.212354 3.745355 46 H 5.631210 6.950422 2.986334 9.629686 6.655982 47 H 6.631673 7.912924 3.468296 10.537648 7.735493 48 H 6.078907 6.931772 4.176433 11.319066 6.977636 11 12 13 14 15 11 C 0.000000 12 C 2.521871 0.000000 13 C 3.376538 1.552397 0.000000 14 C 4.787701 2.542295 1.564006 0.000000 15 C 5.880982 3.914509 2.559521 1.532902 0.000000 16 C 5.443590 2.965456 2.519294 1.503169 2.479273 17 C 7.205463 4.782398 4.812479 3.912269 4.669823 18 C 6.664826 4.379522 4.265427 3.667799 4.343456 19 C 10.365983 8.961029 8.922406 8.914774 9.256527 20 C 7.379211 5.359546 5.278035 4.930212 5.474256 21 C 8.372953 6.405197 6.524660 6.142687 6.763632 22 C 9.251405 7.484137 7.590644 7.340286 7.878859 23 C 9.248099 7.672087 7.623009 7.538120 7.927632 24 C 8.357968 6.825593 6.590674 6.593846 6.867443 25 C 7.380986 5.626820 5.335139 5.232166 5.557867 26 C 3.298511 2.514215 1.523577 2.534634 2.995326 27 C 3.715537 3.581480 2.532380 3.619859 3.661985 28 C 4.379189 4.721706 3.806811 4.767105 4.655393 29 C 4.687712 5.080768 4.350507 5.121816 5.094899 30 C 4.358261 4.392346 3.848281 4.420287 4.636207 31 C 3.667637 3.108357 2.562043 3.123455 3.614981 32 H 3.129842 4.455190 5.212032 6.625422 7.624775 33 H 1.081178 2.857385 3.579651 4.861534 5.901355 34 H 4.378958 2.657121 1.921961 2.475972 3.068860 35 H 4.904644 2.737497 2.167646 1.093602 2.154212 36 H 8.124716 5.740394 5.871777 4.948579 5.669384 37 H 8.619721 6.560840 6.817934 6.309395 7.041052 38 H 10.091707 8.347273 8.553598 8.271851 8.857517 39 H 8.603995 7.281100 6.931210 7.069757 7.210106 40 H 6.826497 5.136070 4.615955 4.607000 4.786431 41 H 4.003448 3.821817 2.723782 3.860113 3.813779 42 H 5.520009 6.128684 5.434352 6.172797 6.059306 43 H 5.007390 5.073219 4.697539 5.095315 5.349518 44 H 2.723469 1.091316 2.188169 2.813054 4.223482 45 H 3.300827 1.091453 2.176489 2.731044 4.174187 46 H 6.060766 4.218440 2.781334 2.167862 1.092443 47 H 6.834323 4.708121 3.511275 2.170684 1.092973 48 H 5.862040 4.237242 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735481 6.607681 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719645 3.026245 2.501490 3.716134 1.402242 22 C 5.975444 4.403588 3.772379 2.451178 2.423296 23 C 6.322856 5.203691 4.267625 1.428957 2.798838 24 C 5.540657 4.941974 3.762319 2.451604 2.423591 25 C 4.157490 3.762156 2.485095 3.717191 1.401621 26 C 3.860761 6.240900 5.750921 10.286362 6.758526 27 C 4.869057 7.231766 6.548129 10.520068 7.364668 28 C 6.123421 8.524277 7.900750 11.855018 8.744370 29 C 6.573608 8.983662 8.547366 12.904731 9.541986 30 C 5.868580 8.213063 7.959341 12.724441 9.089802 31 C 4.527047 6.851258 6.606910 11.483764 7.761480 32 H 6.758529 7.930711 7.043813 8.882573 7.136750 33 H 5.722539 7.619969 7.213242 11.281422 8.075558 34 H 2.430956 4.179086 3.163856 7.097581 3.775253 35 H 2.118737 4.261010 4.330079 9.797715 5.699552 36 H 3.489918 1.080586 2.214890 6.603707 2.938924 37 H 4.826187 2.738206 2.728271 4.581821 2.162382 38 H 6.863469 5.067059 4.646696 2.673227 3.406842 39 H 6.182875 5.881435 4.632026 2.674418 3.407154 40 H 3.778453 4.032857 2.685236 4.591847 2.151397 41 H 4.886262 7.128788 6.269240 9.755597 6.899045 42 H 7.638088 10.050613 9.624049 13.922547 10.612539 43 H 6.513910 8.773877 8.661448 13.618662 9.866636 44 H 3.379843 5.136004 5.003900 9.876003 6.124081 45 H 2.551911 3.918839 3.530731 8.121780 4.475402 46 H 2.763979 4.793454 4.183916 8.566040 5.079270 47 H 2.689683 4.480803 4.392783 9.428154 5.578144 48 H 3.434282 5.703983 5.399763 10.234441 6.521949 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426822 1.400862 0.000000 25 C 2.414528 2.788912 2.410298 1.385655 0.000000 26 C 8.032248 9.073197 9.026367 7.917269 6.706581 27 C 8.697554 9.605100 9.358693 8.136142 7.051328 28 C 10.080348 10.988211 10.717688 9.473454 8.413020 29 C 10.841524 11.849041 11.704907 10.515437 9.373686 30 C 10.323879 11.431269 11.449934 10.355108 9.124461 31 C 8.970081 10.101225 10.181089 9.138485 7.876135 32 H 7.917231 8.365082 8.089098 7.319501 6.812158 33 H 9.096727 10.059801 10.113528 9.206214 8.149347 34 H 5.106742 6.000210 5.844637 4.726414 3.533585 35 H 6.800753 8.070076 8.397957 7.541053 6.166345 36 H 2.928518 4.248984 5.272021 5.286248 4.290061 37 H 1.085087 2.132821 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158354 3.409018 3.873519 39 H 3.873716 3.409324 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394010 2.142933 1.084233 41 H 8.249602 9.042500 8.664808 7.390219 6.406714 42 H 11.918936 12.915463 12.742525 11.532537 10.412696 43 H 11.054213 12.213811 12.315566 11.266711 10.003448 44 H 7.090862 8.248154 8.557971 7.779323 6.543231 45 H 5.418963 6.518614 6.814161 6.092889 4.902401 46 H 6.434520 7.421077 7.300056 6.144440 4.914850 47 H 6.773550 7.929200 8.084593 7.121579 5.810541 48 H 7.826556 8.928640 8.928151 7.816274 6.534871 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395957 2.380279 2.723385 2.395500 1.384939 32 H 5.626315 5.611808 6.434433 7.199650 7.211720 33 H 3.139093 3.651125 4.059745 4.058443 3.593007 34 H 3.193686 3.609097 4.993778 5.875527 5.632160 35 H 2.761126 4.038796 4.995883 5.052049 4.099010 36 H 7.294959 8.307921 9.595262 10.023949 9.208584 37 H 8.336531 9.142946 10.512586 11.160001 10.517938 38 H 10.052528 10.629924 12.015183 12.846576 12.382708 39 H 8.139599 8.173570 9.456784 10.591368 10.572982 40 H 5.885289 6.113566 7.452930 8.462785 8.305584 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411441 3.870182 3.380227 2.164331 1.084430 44 H 2.738362 3.986807 4.924684 4.980568 4.046574 45 H 3.459716 4.486824 5.711446 6.134234 5.429872 46 H 3.321291 3.651945 4.734079 5.439958 5.222887 47 H 4.004647 4.723697 5.636631 5.958198 5.404404 48 H 2.663039 3.187349 3.924801 4.234174 3.847352 31 32 33 34 35 31 C 0.000000 32 H 6.474742 0.000000 33 H 3.096640 4.161173 0.000000 34 H 4.431781 5.006259 4.955052 0.000000 35 H 2.827929 7.117711 4.774112 3.479570 0.000000 36 H 7.848879 8.734543 8.544525 5.221370 5.204331 37 H 9.140939 8.379642 9.278451 5.636659 6.814506 38 H 11.036712 9.124257 10.903839 7.024771 8.939323 39 H 9.433591 7.367250 9.477087 5.013442 8.079079 40 H 7.116489 6.442470 7.555955 2.745159 5.623865 41 H 3.368759 5.269166 4.209903 3.169421 4.519594 42 H 3.389588 7.981372 4.825458 6.929591 6.059130 43 H 2.135596 8.002035 4.102811 6.553201 4.570974 44 H 2.802975 5.152989 2.684240 3.639716 2.561261 45 H 4.102921 4.594123 3.789912 2.552692 3.023436 46 H 4.246933 7.399134 6.235505 2.645293 3.062039 47 H 4.425974 8.583117 6.822667 3.878724 2.513591 48 H 3.064512 7.871965 5.722033 3.742022 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306237 0.000000 38 H 4.708675 2.457353 0.000000 39 H 6.300848 4.958543 4.304358 0.000000 40 H 4.762382 4.299319 4.957738 2.473261 0.000000 41 H 8.205808 8.805907 10.089072 7.325664 5.423845 42 H 11.086978 12.243182 13.918267 11.567066 9.481683 43 H 9.720081 11.164954 13.133954 11.536918 9.226429 44 H 6.026939 7.105311 9.057725 8.292721 6.097791 45 H 4.824247 5.524322 7.339421 6.662764 4.587154 46 H 5.804908 6.869980 8.446137 6.371977 4.036497 47 H 5.371498 6.958567 8.857942 7.541259 5.154888 48 H 6.700663 8.106389 9.918053 8.081851 5.697031 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953018 2.522813 0.000000 44 H 4.472757 5.980394 4.525142 0.000000 45 H 4.562842 7.193157 6.080593 1.772827 0.000000 46 H 3.490851 6.395498 6.058333 4.762406 4.401566 47 H 4.892011 6.872574 5.984579 4.908075 4.821359 48 H 3.550089 5.131427 4.545188 4.413757 4.734834 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305668 0.0724291 0.0656209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9870607644 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= 0.000018 0.000003 -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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 226. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 2856 2396. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 226. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2450 1406. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 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 -0.000000047 0.000000078 -0.000000197 2 9 0.000000230 0.000000694 0.000000418 3 9 0.000000119 0.000000841 0.000000174 4 8 -0.000000018 0.000000115 0.000000065 5 7 0.000000358 0.000000007 0.000000466 6 7 0.000000150 -0.000000226 0.000000468 7 7 0.000000358 -0.000000051 0.000000757 8 7 -0.000000106 -0.000000105 -0.000000193 9 7 -0.000000382 -0.000001532 -0.000000737 10 6 0.000000287 -0.000000258 0.000000671 11 6 0.000000285 0.000000153 0.000000670 12 6 0.000000072 0.000000128 0.000000389 13 6 0.000000029 0.000000189 0.000000106 14 6 -0.000000017 0.000000407 -0.000000039 15 6 -0.000000093 0.000000510 -0.000000297 16 6 -0.000000039 0.000000089 -0.000000099 17 6 -0.000000141 -0.000000298 -0.000000194 18 6 -0.000000108 -0.000000292 -0.000000426 19 6 -0.000000591 -0.000001172 -0.000000884 20 6 -0.000000189 -0.000000594 -0.000000403 21 6 -0.000000196 -0.000000851 -0.000000295 22 6 -0.000000184 -0.000001113 -0.000000533 23 6 -0.000000229 -0.000001105 -0.000000581 24 6 -0.000000282 -0.000000843 -0.000000394 25 6 -0.000000193 -0.000000606 -0.000000474 26 6 0.000000090 0.000000547 0.000000220 27 6 0.000000074 0.000000591 0.000000161 28 6 0.000000175 0.000000797 0.000000238 29 6 0.000000186 0.000001013 0.000000368 30 6 0.000000231 0.000000974 0.000000417 31 6 0.000000228 0.000000699 0.000000389 32 1 0.000000289 -0.000000433 0.000000656 33 1 0.000000375 0.000000300 0.000000760 34 1 -0.000000029 0.000000009 -0.000000172 35 1 0.000000045 0.000000447 0.000000067 36 1 -0.000000183 -0.000000383 -0.000000277 37 1 -0.000000219 -0.000000830 -0.000000339 38 1 -0.000000312 -0.000001244 -0.000000549 39 1 -0.000000357 -0.000000798 -0.000000653 40 1 -0.000000227 -0.000000389 -0.000000464 41 1 0.000000043 0.000000422 0.000000031 42 1 0.000000244 0.000001190 0.000000423 43 1 0.000000298 0.000001110 0.000000535 44 1 0.000000227 0.000000228 0.000000477 45 1 0.000000152 -0.000000094 0.000000261 46 1 -0.000000170 0.000000401 -0.000000383 47 1 -0.000000157 0.000000567 -0.000000390 48 1 -0.000000074 0.000000711 -0.000000212 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001532 RMS 0.000000480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000260 RMS 0.000000036 Search for a local minimum. Step number 165 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 165 DE= -3.82D-11 DEPred=-5.98D-12 R= 6.39D+00 Trust test= 6.39D+00 RLast= 5.25D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 -1 0 0 -1 -1 -1 -1 ITU= 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00208 0.00314 0.00342 0.00420 0.00693 Eigenvalues --- 0.00849 0.00956 0.01331 0.01483 0.01655 Eigenvalues --- 0.01805 0.01915 0.02037 0.02072 0.02078 Eigenvalues --- 0.02139 0.02150 0.02169 0.02184 0.02194 Eigenvalues --- 0.02203 0.02211 0.02219 0.02236 0.02242 Eigenvalues --- 0.02261 0.02269 0.02286 0.02295 0.02405 Eigenvalues --- 0.02449 0.02500 0.03199 0.04546 0.04780 Eigenvalues --- 0.04888 0.05064 0.05448 0.05546 0.05598 Eigenvalues --- 0.05845 0.05929 0.06537 0.06701 0.07449 Eigenvalues --- 0.07472 0.08510 0.08659 0.09840 0.12720 Eigenvalues --- 0.14921 0.15364 0.15819 0.15903 0.15961 Eigenvalues --- 0.15993 0.16001 0.16002 0.16010 0.16019 Eigenvalues --- 0.16028 0.16098 0.16137 0.16943 0.18126 Eigenvalues --- 0.19091 0.19489 0.20764 0.21668 0.22109 Eigenvalues --- 0.22191 0.22859 0.23070 0.23505 0.23795 Eigenvalues --- 0.24234 0.24562 0.24804 0.24900 0.25010 Eigenvalues --- 0.25114 0.25378 0.25755 0.26233 0.26706 Eigenvalues --- 0.27493 0.28591 0.29548 0.29970 0.30756 Eigenvalues --- 0.32719 0.33564 0.34462 0.34500 0.34552 Eigenvalues --- 0.34685 0.34731 0.34786 0.35066 0.35349 Eigenvalues --- 0.35419 0.35446 0.35482 0.35496 0.35556 Eigenvalues --- 0.35679 0.35915 0.35996 0.36440 0.37006 Eigenvalues --- 0.39749 0.40964 0.41539 0.42242 0.42531 Eigenvalues --- 0.42975 0.44035 0.45490 0.45689 0.46795 Eigenvalues --- 0.46915 0.46964 0.47452 0.47718 0.47839 Eigenvalues --- 0.48076 0.48761 0.49269 0.51544 0.51823 Eigenvalues --- 0.52971 0.54203 0.54352 0.56791 0.59576 Eigenvalues --- 0.62415 0.68012 1.26607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-2.36884847D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08477192D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001882 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 -0.00000 0.00000 -0.00000 -0.00000 3.27903 R2 3.23777 0.00000 0.00000 0.00000 0.00000 3.23777 R3 2.55707 -0.00000 0.00000 -0.00000 -0.00000 2.55707 R4 2.53667 0.00000 0.00000 -0.00000 -0.00000 2.53667 R5 2.64916 -0.00000 0.00000 0.00000 0.00000 2.64916 R6 1.84578 -0.00000 0.00000 -0.00000 -0.00000 1.84578 R7 2.54818 -0.00000 0.00000 -0.00000 -0.00000 2.54818 R8 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R9 2.72919 0.00000 0.00000 0.00000 0.00000 2.72919 R10 2.49586 -0.00000 0.00000 0.00000 0.00000 2.49586 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49618 0.00000 0.00000 0.00000 0.00000 2.49618 R13 2.46433 -0.00000 0.00000 0.00000 0.00000 2.46433 R14 2.60306 -0.00000 0.00000 -0.00000 -0.00000 2.60306 R15 2.19649 0.00000 0.00000 0.00000 0.00000 2.19649 R16 2.04433 0.00000 0.00000 0.00000 0.00000 2.04433 R17 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R18 2.93360 0.00000 0.00000 0.00000 0.00000 2.93360 R19 2.06229 -0.00000 0.00000 -0.00000 -0.00000 2.06229 R20 2.06255 -0.00000 0.00000 -0.00000 -0.00000 2.06255 R21 2.95554 -0.00000 0.00000 -0.00000 -0.00000 2.95554 R22 2.87914 -0.00000 0.00000 -0.00000 -0.00000 2.87914 R23 2.89676 0.00000 0.00000 0.00000 0.00000 2.89676 R24 2.84058 -0.00000 0.00000 0.00000 0.00000 2.84058 R25 2.06661 -0.00000 0.00000 0.00000 0.00000 2.06661 R26 2.06442 -0.00000 0.00000 0.00000 0.00000 2.06442 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06500 -0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59094 0.00000 0.00000 0.00000 0.00000 2.59095 R30 2.04201 0.00000 0.00000 -0.00000 -0.00000 2.04201 R31 2.77577 0.00000 0.00000 0.00000 0.00000 2.77577 R32 2.70034 -0.00000 0.00000 -0.00000 -0.00000 2.70034 R33 2.64985 0.00000 0.00000 0.00000 0.00000 2.64985 R34 2.64868 0.00000 0.00000 -0.00000 -0.00000 2.64868 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05052 0.00000 0.00000 -0.00000 -0.00000 2.05052 R37 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64725 -0.00000 0.00000 -0.00000 -0.00000 2.64725 R40 2.61851 -0.00000 0.00000 0.00000 0.00000 2.61851 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 2.63625 -0.00000 0.00000 0.00000 0.00000 2.63625 R44 2.63798 -0.00000 0.00000 -0.00000 -0.00000 2.63798 R45 2.61936 -0.00000 0.00000 -0.00000 -0.00000 2.61936 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61876 0.00000 0.00000 0.00000 0.00000 2.61876 R48 2.62818 0.00000 0.00000 -0.00000 -0.00000 2.62818 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61715 0.00000 0.00000 0.00000 0.00000 2.61715 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56465 -0.00000 0.00000 0.00000 0.00000 1.56465 A2 1.85758 0.00000 0.00000 -0.00000 -0.00000 1.85758 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.11036 -0.00000 0.00000 -0.00000 -0.00000 2.11036 A5 2.25826 0.00000 0.00000 0.00000 0.00000 2.25826 A6 1.78747 0.00000 0.00000 0.00000 0.00000 1.78747 A7 1.78454 0.00000 0.00000 0.00000 0.00000 1.78454 A8 1.96018 -0.00000 0.00000 0.00000 0.00000 1.96018 A9 2.01053 -0.00000 0.00000 -0.00000 -0.00000 2.01053 A10 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A11 2.15121 0.00000 0.00000 0.00000 0.00000 2.15121 A12 1.92827 -0.00000 0.00000 -0.00000 -0.00000 1.92827 A13 2.14580 0.00000 0.00000 -0.00000 -0.00000 2.14580 A14 2.20906 0.00000 0.00000 0.00000 0.00000 2.20906 A15 1.96613 -0.00000 0.00000 -0.00000 -0.00000 1.96613 A16 1.90001 0.00000 0.00000 0.00000 0.00000 1.90001 A17 1.85811 0.00000 0.00000 -0.00000 -0.00000 1.85811 A18 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A19 1.91261 0.00000 0.00000 -0.00000 -0.00000 1.91261 A20 1.89580 -0.00000 0.00000 0.00000 0.00000 1.89580 A21 1.91772 -0.00000 0.00000 -0.00000 -0.00000 1.91772 A22 1.92664 -0.00000 0.00000 0.00000 0.00000 1.92664 A23 1.87161 0.00000 0.00000 0.00000 0.00000 1.87161 A24 1.90814 0.00000 0.00000 0.00000 0.00000 1.90814 A25 1.91361 -0.00000 0.00000 0.00000 0.00000 1.91361 A26 1.92589 -0.00000 0.00000 -0.00000 -0.00000 1.92589 A27 1.94557 -0.00000 0.00000 0.00000 0.00000 1.94557 A28 1.92735 0.00000 0.00000 0.00000 0.00000 1.92735 A29 1.88481 0.00000 0.00000 0.00000 0.00000 1.88481 A30 1.91094 -0.00000 0.00000 -0.00000 -0.00000 1.91094 A31 1.90346 0.00000 0.00000 -0.00000 -0.00000 1.90346 A32 1.89059 0.00000 0.00000 -0.00000 -0.00000 1.89059 A33 1.92333 0.00000 0.00000 0.00000 0.00000 1.92333 A34 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A35 1.93064 0.00000 0.00000 0.00000 0.00000 1.93064 A36 1.89681 -0.00000 0.00000 -0.00000 -0.00000 1.89681 A37 1.89567 -0.00000 0.00000 0.00000 0.00000 1.89567 A38 1.88984 0.00000 0.00000 -0.00000 -0.00000 1.88984 A39 1.98237 0.00000 0.00000 0.00000 0.00000 1.98237 A40 2.14282 -0.00000 0.00000 -0.00000 -0.00000 2.14282 A41 2.15772 0.00000 0.00000 0.00000 0.00000 2.15772 A42 1.92753 -0.00000 0.00000 -0.00000 -0.00000 1.92753 A43 2.10674 -0.00000 0.00000 -0.00000 -0.00000 2.10674 A44 2.24865 0.00000 0.00000 0.00000 0.00000 2.24865 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08828 0.00000 0.00000 0.00000 0.00000 2.08828 A47 2.20485 -0.00000 0.00000 -0.00000 -0.00000 2.20485 A48 2.11523 0.00000 0.00000 0.00000 0.00000 2.11523 A49 2.09293 0.00000 0.00000 0.00000 0.00000 2.09293 A50 2.07503 -0.00000 0.00000 -0.00000 -0.00000 2.07503 A51 2.10856 -0.00000 0.00000 0.00000 0.00000 2.10856 A52 2.09844 0.00000 0.00000 0.00000 0.00000 2.09844 A53 2.07604 0.00000 0.00000 -0.00000 -0.00000 2.07604 A54 2.09029 0.00000 0.00000 0.00000 0.00000 2.09029 A55 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A56 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A57 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09377 A58 2.09562 -0.00000 0.00000 0.00000 0.00000 2.09562 A59 2.09378 0.00000 0.00000 -0.00000 -0.00000 2.09378 A60 2.09023 0.00000 0.00000 -0.00000 -0.00000 2.09023 A61 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A62 2.09994 -0.00000 0.00000 -0.00000 -0.00000 2.09994 A63 2.10844 -0.00000 0.00000 0.00000 0.00000 2.10844 A64 2.08255 -0.00000 0.00000 0.00000 0.00000 2.08255 A65 2.09216 0.00000 0.00000 -0.00000 -0.00000 2.09216 A66 2.09985 0.00000 0.00000 0.00000 0.00000 2.09985 A67 2.14042 -0.00000 0.00000 -0.00000 -0.00000 2.14042 A68 2.04281 0.00000 0.00000 0.00000 0.00000 2.04281 A69 2.09460 0.00000 0.00000 0.00000 0.00000 2.09460 A70 2.08652 0.00000 0.00000 0.00000 0.00000 2.08652 A71 2.10207 -0.00000 0.00000 -0.00000 -0.00000 2.10207 A72 2.07032 0.00000 0.00000 -0.00000 -0.00000 2.07032 A73 2.07625 0.00000 0.00000 0.00000 0.00000 2.07626 A74 2.13661 -0.00000 0.00000 -0.00000 -0.00000 2.13661 A75 2.06268 -0.00000 0.00000 0.00000 0.00000 2.06268 A76 2.10028 0.00000 0.00000 0.00000 0.00000 2.10028 A77 2.12022 -0.00000 0.00000 -0.00000 -0.00000 2.12022 A78 2.08244 -0.00000 0.00000 -0.00000 -0.00000 2.08244 A79 2.11981 -0.00000 0.00000 -0.00000 -0.00000 2.11981 A80 2.08094 0.00000 0.00000 0.00000 0.00000 2.08094 A81 2.08299 -0.00000 0.00000 -0.00000 -0.00000 2.08299 A82 2.05295 0.00000 0.00000 0.00000 0.00000 2.05295 A83 2.14724 0.00000 0.00000 0.00000 0.00000 2.14724 A84 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 A85 3.14243 0.00000 0.00000 0.00000 0.00000 3.14243 D1 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D2 3.11764 -0.00000 0.00000 -0.00000 -0.00000 3.11763 D3 0.00680 0.00000 0.00000 0.00000 0.00000 0.00680 D4 -3.11241 0.00000 0.00000 -0.00000 -0.00000 -3.11241 D5 1.26821 0.00000 0.00000 0.00000 0.00000 1.26821 D6 -0.83759 -0.00000 0.00000 0.00000 0.00000 -0.83759 D7 -2.93621 0.00000 0.00000 0.00000 0.00000 -2.93621 D8 0.00279 -0.00000 0.00000 -0.00000 -0.00000 0.00279 D9 3.11014 0.00000 0.00000 0.00000 0.00000 3.11014 D10 -0.00386 0.00000 0.00000 0.00000 0.00000 -0.00386 D11 -3.13549 -0.00000 0.00000 -0.00000 -0.00000 -3.13549 D12 -3.10744 0.00000 0.00000 -0.00000 -0.00000 -3.10744 D13 0.04412 -0.00000 0.00000 -0.00000 -0.00000 0.04412 D14 -1.56806 -0.00000 0.00000 -0.00001 -0.00001 -1.56807 D15 2.56941 -0.00000 0.00000 -0.00001 -0.00001 2.56939 D16 0.52870 -0.00000 0.00000 -0.00001 -0.00001 0.52869 D17 1.53180 -0.00000 0.00000 -0.00001 -0.00001 1.53179 D18 -0.61392 -0.00000 0.00000 -0.00001 -0.00001 -0.61393 D19 -2.65462 -0.00000 0.00000 -0.00001 -0.00001 -2.65464 D20 -0.00092 -0.00000 0.00000 -0.00000 -0.00000 -0.00092 D21 3.13317 0.00000 0.00000 0.00000 0.00000 3.13317 D22 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D23 -3.13523 0.00000 0.00000 -0.00000 -0.00000 -3.13523 D24 0.00303 -0.00000 0.00000 -0.00000 -0.00000 0.00303 D25 3.13421 0.00000 0.00000 0.00000 0.00000 3.13421 D26 -0.00791 0.00000 0.00000 0.00000 0.00000 -0.00791 D27 -3.12469 0.00000 0.00000 0.00000 0.00000 -3.12469 D28 0.01347 -0.00000 0.00000 -0.00000 -0.00000 0.01347 D29 3.14091 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-0.00000 0.00106 D121 3.13842 0.00000 0.00000 0.00000 0.00000 3.13842 D122 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D123 -0.00389 -0.00000 0.00000 0.00000 0.00000 -0.00389 D124 3.14058 -0.00000 0.00000 -0.00000 -0.00000 3.14058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000110 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-8.339658D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963930 7.975237 6.692540 2 9 0 -2.001261 10.812198 2.800647 3 9 0 2.380784 9.369802 -0.041614 4 8 0 1.081694 8.427958 4.472778 5 7 0 1.113066 11.199952 5.092887 6 7 0 2.115474 10.928008 5.952834 7 7 0 2.702503 12.609285 4.559571 8 7 0 -0.488441 7.381193 6.490050 9 7 0 3.763520 4.213864 11.973991 10 6 0 3.041956 11.797872 5.593181 11 6 0 1.480440 12.199208 4.271073 12 6 0 -0.110827 10.433503 5.113686 13 6 0 -0.055747 9.193712 4.181044 14 6 0 -1.351872 8.340598 4.376924 15 6 0 -1.362354 7.116080 3.454843 16 6 0 -1.474214 7.892845 5.806633 17 6 0 -2.183561 7.277738 8.049045 18 6 0 -0.863940 7.032999 7.768806 19 6 0 2.979740 4.694531 11.262892 20 6 0 0.123598 6.439556 8.679950 21 6 0 -0.114782 6.363631 10.059693 22 6 0 0.815684 5.790142 10.909667 23 6 0 2.015253 5.284743 10.389202 24 6 0 2.268886 5.362453 9.013686 25 6 0 1.328773 5.935284 8.172205 26 6 0 0.065413 9.648017 2.731832 27 6 0 1.181924 9.294125 1.974002 28 6 0 1.294461 9.726216 0.661785 29 6 0 0.328214 10.510796 0.052512 30 6 0 -0.790365 10.871018 0.796337 31 6 0 -0.900857 10.438657 2.107409 32 1 0 3.995476 11.851802 6.101323 33 1 0 0.834209 12.593218 3.499006 34 1 0 0.907116 7.988424 5.327389 35 1 0 -2.211777 8.973387 4.140058 36 1 0 -2.733605 7.070142 8.955699 37 1 0 -1.028494 6.771419 10.479519 38 1 0 0.624263 5.738237 11.976017 39 1 0 3.197574 4.971658 8.611804 40 1 0 1.519923 5.989530 7.106335 41 1 0 1.956949 8.682326 2.418509 42 1 0 0.450729 10.829919 -0.976328 43 1 0 -1.578966 11.482781 0.372260 44 1 0 -0.940218 11.085503 4.834441 45 1 0 -0.254943 10.108845 6.145721 46 1 0 -0.479326 6.499207 3.636944 47 1 0 -2.254905 6.511474 3.634831 48 1 0 -1.362596 7.423917 2.406348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911406 0.000000 3 F 8.709742 5.418604 0.000000 4 O 4.636741 4.240900 4.791079 0.000000 5 N 5.438710 3.886354 5.596397 2.840682 0.000000 6 N 5.921686 5.186251 6.199338 3.083751 1.348438 7 N 7.624462 5.333735 5.636369 4.485315 2.190196 8 N 2.553808 5.260430 7.406055 2.762323 4.370333 9 N 9.343459 12.685462 13.148019 9.012157 10.157752 10 C 7.203596 5.848405 6.171190 4.056384 2.080486 11 C 6.592257 4.025939 5.235975 3.797632 1.344936 12 C 4.083632 3.011196 5.823805 2.419728 1.444226 13 C 4.031107 2.882710 4.878374 1.401878 2.494510 14 C 2.845047 3.002527 5.874986 2.437019 3.842451 15 C 3.712933 3.807554 5.596030 2.954757 5.048654 16 C 1.735187 4.223311 7.158519 2.932265 4.259155 17 C 1.713355 6.330191 9.522013 4.977407 5.915266 18 C 2.540889 6.344954 8.774482 4.073721 5.332221 19 C 8.184030 11.569175 12.247806 7.977888 9.158271 20 C 3.980068 7.628973 9.473484 4.750998 6.042138 21 C 4.696023 8.720224 10.830573 6.075082 7.040367 22 C 6.069949 9.945474 11.627298 6.961493 7.949177 23 C 6.759906 10.211333 11.208178 6.764274 7.990907 24 C 6.292592 9.302458 9.903021 5.605942 7.126358 25 C 4.977762 7.982923 8.964902 4.467688 6.102906 26 C 5.259498 2.373014 3.623582 2.356324 3.013414 27 C 6.418112 3.622230 2.346423 2.646540 3.655730 28 C 7.587479 4.076257 1.342347 4.031676 4.673272 29 C 7.833086 3.615181 2.350270 4.944158 5.147456 30 C 6.919187 2.342432 3.607214 4.794723 4.710795 31 C 5.598940 1.353145 4.065700 3.683530 3.680834 32 H 7.988155 6.923589 6.819327 4.781735 3.122521 33 H 6.778663 3.420472 5.031729 4.284726 2.135277 34 H 4.104730 4.776692 5.736383 0.976743 3.226658 35 H 2.842042 2.284636 6.223756 3.354870 4.113399 36 H 2.448293 7.240441 10.601747 6.041254 6.839117 37 H 4.419989 8.731509 11.360854 6.578598 7.294792 38 H 6.767158 10.808602 12.676635 7.983886 8.800382 39 H 7.118229 9.742143 9.741276 5.792624 7.451148 40 H 4.921300 7.361781 7.953646 3.615743 5.600714 41 H 6.556094 4.511077 2.589298 2.247398 3.768671 42 H 8.866828 4.503122 2.594368 5.988346 6.116452 43 H 7.359819 2.554423 4.507282 5.764140 5.441632 44 H 4.149903 2.310158 6.143989 3.358791 2.072647 45 H 3.491404 3.838470 6.765823 2.722264 2.042161 46 H 4.205780 4.649470 5.472872 2.618297 5.172280 47 H 3.463366 4.388215 6.570837 3.938015 5.954073 48 H 4.608651 3.470420 4.877692 3.354517 5.254031 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432705 6.421979 0.000000 9 N 9.167885 11.250888 7.627893 0.000000 10 C 1.320751 1.357191 5.724957 9.937433 0.000000 11 C 2.201712 1.320922 5.658057 11.327538 2.085035 12 C 2.430045 3.599430 3.369506 10.037841 3.468639 13 C 3.295637 4.406514 2.967147 10.005784 4.286204 14 C 4.604419 5.890077 2.476141 10.045526 5.721691 15 C 5.732892 6.922340 3.169620 10.357283 6.774188 16 C 4.703131 6.422221 1.304069 8.888479 5.974160 17 C 6.016666 8.029660 2.305341 7.756307 7.332729 18 C 5.229317 7.356199 1.377481 6.858899 6.534017 19 C 8.234070 10.375678 6.482781 1.162331 9.088836 20 C 5.617022 7.854542 2.461083 5.390125 6.837873 21 C 6.532524 8.786162 3.730603 4.829831 7.710104 22 C 7.256537 9.507078 4.874956 3.508158 8.325512 23 C 7.178987 9.386470 5.085958 2.591288 8.153330 24 C 6.353562 8.517261 4.248164 3.509500 7.328855 25 C 5.520127 7.712363 2.867501 4.831652 6.629955 26 C 4.026907 4.366232 4.423737 11.341230 4.654998 27 C 4.401385 4.470751 5.181131 11.509712 4.777754 28 C 5.487583 5.048505 6.530433 12.823739 5.627092 29 C 6.179171 5.509490 7.204390 13.913099 6.302378 30 C 5.919173 5.420667 6.684939 13.783886 6.209304 31 C 4.911722 4.869182 5.359638 12.563992 5.435426 32 H 2.099964 2.150013 6.343734 9.637434 1.081812 33 H 3.230455 2.148390 6.153126 12.272726 3.145201 34 H 3.239208 5.016504 1.915226 8.159881 4.374938 35 H 5.082500 6.127471 3.320759 10.942018 6.139299 36 H 6.885775 8.919603 3.349169 7.712395 8.186273 37 H 6.903090 9.113002 4.071774 5.633643 8.106176 38 H 8.089262 10.321533 5.833802 3.489792 9.127158 39 H 6.612048 8.660199 4.888190 3.492684 7.465488 40 H 5.106252 7.190665 2.519932 5.646308 6.192178 41 H 4.190426 4.534424 4.924462 10.702247 4.578473 42 H 7.127011 6.235608 8.277836 14.915010 7.128102 43 H 6.715614 6.093732 7.445780 14.696240 6.979271 44 H 3.257739 3.958142 4.082530 10.968944 4.115929 45 H 2.515375 4.185040 2.759197 9.212360 3.745351 46 H 5.631217 6.950419 2.986335 9.629687 6.655985 47 H 6.631676 7.912922 3.468297 10.537648 7.735495 48 H 6.078914 6.931771 4.176434 11.319068 6.977641 11 12 13 14 15 11 C 0.000000 12 C 2.521872 0.000000 13 C 3.376533 1.552397 0.000000 14 C 4.787699 2.542295 1.564005 0.000000 15 C 5.880978 3.914509 2.559521 1.532902 0.000000 16 C 5.443590 2.965458 2.519294 1.503169 2.479273 17 C 7.205472 4.782406 4.812481 3.912269 4.669818 18 C 6.664830 4.379528 4.265429 3.667799 4.343454 19 C 10.365983 8.961034 8.922409 8.914775 9.256528 20 C 7.379214 5.359553 5.278039 4.930213 5.474256 21 C 8.372981 6.405221 6.524673 6.142691 6.763628 22 C 9.251430 7.484158 7.590656 7.340290 7.878856 23 C 9.248100 7.672093 7.623012 7.538121 7.927633 24 C 8.357944 6.825583 6.590667 6.593845 6.867448 25 C 7.380960 5.626807 5.335130 5.232164 5.557873 26 C 3.298506 2.514215 1.523577 2.534634 2.995324 27 C 3.715529 3.581481 2.532380 3.619858 3.661983 28 C 4.379183 4.721707 3.806811 4.767104 4.655390 29 C 4.687709 5.080769 4.350507 5.121815 5.094897 30 C 4.358261 4.392346 3.848281 4.420286 4.636205 31 C 3.667637 3.108356 2.562043 3.123454 3.614980 32 H 3.129842 4.455190 5.212036 6.625423 7.624780 33 H 1.081178 2.857386 3.579642 4.861530 5.901346 34 H 4.378950 2.657121 1.921960 2.475972 3.068861 35 H 4.904646 2.737496 2.167646 1.093602 2.154212 36 H 8.124728 5.740403 5.871780 4.948578 5.669379 37 H 8.619770 6.560879 6.817956 6.309402 7.041046 38 H 10.091746 8.347303 8.553615 8.271856 8.857511 39 H 8.603951 7.281078 6.931196 7.069754 7.210114 40 H 6.826446 5.136038 4.615934 4.606995 4.786442 41 H 4.003438 3.821819 2.723783 3.860112 3.813777 42 H 5.520007 6.128684 5.434352 6.172796 6.059303 43 H 5.007393 5.073218 4.697539 5.095314 5.349516 44 H 2.723473 1.091316 2.188170 2.813056 4.223483 45 H 3.300829 1.091452 2.176489 2.731043 4.174186 46 H 6.060760 4.218441 2.781335 2.167862 1.092443 47 H 6.834320 4.708121 3.511275 2.170683 1.092973 48 H 5.862035 4.237242 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735482 6.607681 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719647 3.026243 2.501491 3.716134 1.402242 22 C 5.975446 4.403586 3.772379 2.451177 2.423296 23 C 6.322857 5.203692 4.267626 1.428957 2.798839 24 C 5.540656 4.941977 3.762320 2.451604 2.423591 25 C 4.157488 3.762159 2.485095 3.717190 1.401621 26 C 3.860761 6.240902 5.750923 10.286365 6.758528 27 C 4.869056 7.231766 6.548129 10.520070 7.364669 28 C 6.123420 8.524277 7.900751 11.855020 8.744371 29 C 6.573607 8.983663 8.547367 12.904733 9.541988 30 C 5.868580 8.213065 7.959342 12.724443 9.089804 31 C 4.527047 6.851261 6.606912 11.483766 7.761482 32 H 6.758527 7.930711 7.043811 8.882569 7.136747 33 H 5.722540 7.619982 7.213247 11.281422 8.075562 34 H 2.430955 4.179087 3.163857 7.097584 3.775256 35 H 2.118737 4.261010 4.330079 9.797716 5.699552 36 H 3.489917 1.080586 2.214891 6.603709 2.938925 37 H 4.826192 2.738201 2.728272 4.581820 2.162382 38 H 6.863472 5.067056 4.646696 2.673226 3.406842 39 H 6.182873 5.881438 4.632027 2.674419 3.407154 40 H 3.778450 4.032862 2.685237 4.591847 2.151398 41 H 4.886261 7.128788 6.269240 9.755599 6.899046 42 H 7.638087 10.050614 9.624049 13.922550 10.612540 43 H 6.513910 8.773879 8.661450 13.618664 9.866638 44 H 3.379847 5.136015 5.003908 9.876009 6.124088 45 H 2.551912 3.918849 3.530738 8.121786 4.475410 46 H 2.763979 4.793449 4.183914 8.566041 5.079269 47 H 2.689682 4.480796 4.392780 9.428154 5.578142 48 H 3.434282 5.703979 5.399762 10.234442 6.521949 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426821 1.400862 0.000000 25 C 2.414528 2.788911 2.410298 1.385655 0.000000 26 C 8.032260 9.073208 9.026370 7.917262 6.706573 27 C 8.697565 9.605110 9.358695 8.136134 7.051319 28 C 10.080359 10.988221 10.717690 9.473446 8.413011 29 C 10.841535 11.849051 11.704909 10.515430 9.373678 30 C 10.323891 11.431280 11.449936 10.355102 9.124454 31 C 8.970093 10.101236 10.181092 9.138478 7.876127 32 H 7.917256 8.365105 8.089095 7.319468 6.812125 33 H 9.096755 10.059826 10.113530 9.206191 8.149323 34 H 5.106754 6.000220 5.844640 4.726407 3.533576 35 H 6.800757 8.070080 8.397958 7.541051 6.166343 36 H 2.928513 4.248981 5.272023 5.286254 4.290067 37 H 1.085087 2.132821 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158353 3.409018 3.873518 39 H 3.873716 3.409324 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394009 2.142933 1.084233 41 H 8.249613 9.042510 8.664810 7.390211 6.406705 42 H 11.918947 12.915473 12.742527 11.532530 10.412688 43 H 11.054225 12.213822 12.315569 11.266704 10.003440 44 H 7.090886 8.248176 8.557978 7.779314 6.543221 45 H 5.418990 6.518637 6.814168 6.092879 4.902388 46 H 6.434514 7.421073 7.300057 6.144447 4.914857 47 H 6.773539 7.929192 8.084593 7.121588 5.810551 48 H 7.826553 8.928637 8.928152 7.816278 6.534876 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395957 2.380279 2.723385 2.395500 1.384939 32 H 5.626325 5.611824 6.434452 7.199668 7.211733 33 H 3.139079 3.651104 4.059724 4.058427 3.592998 34 H 3.193685 3.609097 4.993778 5.875526 5.632160 35 H 2.761126 4.038796 4.995883 5.052049 4.099010 36 H 7.294961 8.307921 9.595263 10.023949 9.208585 37 H 8.336552 9.142965 10.512605 11.160021 10.517958 38 H 10.052544 10.629940 12.015198 12.846592 12.382725 39 H 8.139585 8.173554 9.456769 10.591353 10.572968 40 H 5.885269 6.113545 7.452911 8.462767 8.305566 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411440 3.870182 3.380227 2.164331 1.084429 44 H 2.738362 3.986808 4.924685 4.980568 4.046573 45 H 3.459715 4.486825 5.711446 6.134234 5.429871 46 H 3.321290 3.651944 4.734077 5.439956 5.222885 47 H 4.004645 4.723695 5.636628 5.958195 5.404402 48 H 2.663038 3.187347 3.924798 4.234171 3.847349 31 32 33 34 35 31 C 0.000000 32 H 6.474752 0.000000 33 H 3.096633 4.161173 0.000000 34 H 4.431781 5.006259 4.955041 0.000000 35 H 2.827930 7.117712 4.774113 3.479570 0.000000 36 H 7.848881 8.734544 8.544540 5.221372 5.204330 37 H 9.140960 8.379688 9.278501 5.636677 6.814514 38 H 11.036728 9.124296 10.903878 7.024785 8.939328 39 H 9.433577 7.367194 9.477045 5.013428 8.079074 40 H 7.116472 6.442410 7.555907 2.745133 5.623859 41 H 3.368759 5.269183 4.209881 3.169422 4.519594 42 H 3.389588 7.981392 4.825442 6.929591 6.059130 43 H 2.135596 8.002046 4.102807 6.553201 4.570974 44 H 2.802975 5.152987 2.684248 3.639717 2.561262 45 H 4.102919 4.594119 3.789916 2.552692 3.023434 46 H 4.246932 7.399141 6.235493 2.645296 3.062039 47 H 4.425972 8.583120 6.822660 3.878725 2.513590 48 H 3.064511 7.871972 5.722022 3.742024 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306223 0.000000 38 H 4.708669 2.457352 0.000000 39 H 6.300855 4.958543 4.304358 0.000000 40 H 4.762391 4.299320 4.957737 2.473260 0.000000 41 H 8.205808 8.805925 10.089087 7.325648 5.423823 42 H 11.086978 12.243201 13.918282 11.567051 9.481666 43 H 9.720083 11.164974 13.133971 11.536904 9.226413 44 H 6.026950 7.105351 9.057756 8.292701 6.097764 45 H 4.824257 5.524364 7.339453 6.662743 4.587122 46 H 5.804902 6.869972 8.446130 6.371988 4.036513 47 H 5.371489 6.958549 8.857928 7.541274 5.154909 48 H 6.700658 8.106384 9.918049 8.081857 5.697039 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953017 2.522812 0.000000 44 H 4.472759 5.980393 4.525141 0.000000 45 H 4.562843 7.193157 6.080592 1.772827 0.000000 46 H 3.490849 6.395495 6.058332 4.762408 4.401568 47 H 4.892009 6.872570 5.984577 4.908076 4.821359 48 H 3.550088 5.131423 4.545186 4.413757 4.734834 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305668 0.0724291 0.0656208 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9869128380 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= -0.000022 -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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3472. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3098 767. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3472. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 2213 1095. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 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 -0.000000072 0.000000007 -0.000000023 2 9 0.000000194 0.000000701 0.000000392 3 9 0.000000113 0.000000858 0.000000173 4 8 0.000000010 0.000000106 -0.000000099 5 7 0.000000019 -0.000000013 0.000000545 6 7 0.000000311 -0.000000274 0.000000488 7 7 0.000000341 -0.000000052 0.000000825 8 7 -0.000000084 -0.000000121 -0.000000292 9 7 -0.000000444 -0.000001488 -0.000000802 10 6 0.000000265 -0.000000231 0.000000551 11 6 0.000000407 0.000000122 0.000000711 12 6 0.000000295 0.000000056 0.000000307 13 6 0.000000110 0.000000375 0.000000160 14 6 0.000000008 0.000000284 -0.000000050 15 6 -0.000000129 0.000000526 -0.000000250 16 6 -0.000000064 0.000000081 -0.000000175 17 6 -0.000000130 -0.000000207 -0.000000359 18 6 -0.000000234 -0.000000385 -0.000000076 19 6 -0.000000229 -0.000001400 -0.000000574 20 6 -0.000000222 -0.000000560 -0.000000377 21 6 -0.000000254 -0.000000788 -0.000000500 22 6 -0.000000313 -0.000001021 -0.000000498 23 6 -0.000000371 -0.000001041 -0.000000535 24 6 -0.000000327 -0.000000812 -0.000000717 25 6 -0.000000249 -0.000000591 -0.000000490 26 6 0.000000161 0.000000513 0.000000189 27 6 0.000000120 0.000000554 0.000000139 28 6 0.000000091 0.000000833 0.000000222 29 6 0.000000244 0.000000998 0.000000374 30 6 0.000000249 0.000000950 0.000000445 31 6 0.000000150 0.000000772 0.000000287 32 1 0.000000263 -0.000000436 0.000000643 33 1 0.000000342 0.000000350 0.000000760 34 1 -0.000000055 -0.000000045 -0.000000026 35 1 0.000000057 0.000000486 0.000000061 36 1 -0.000000107 -0.000000395 -0.000000306 37 1 -0.000000163 -0.000000804 -0.000000341 38 1 -0.000000276 -0.000001229 -0.000000495 39 1 -0.000000309 -0.000000858 -0.000000629 40 1 -0.000000239 -0.000000421 -0.000000465 41 1 0.000000029 0.000000435 0.000000060 42 1 0.000000252 0.000001187 0.000000439 43 1 0.000000285 0.000001114 0.000000540 44 1 0.000000227 0.000000223 0.000000446 45 1 0.000000097 -0.000000047 0.000000333 46 1 -0.000000144 0.000000420 -0.000000382 47 1 -0.000000158 0.000000554 -0.000000401 48 1 -0.000000066 0.000000714 -0.000000228 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001488 RMS 0.000000480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000168 RMS 0.000000035 Search for a local minimum. Step number 166 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 166 DE= 2.91D-11 DEPred=-8.34D-12 R=-3.49D+00 Trust test=-3.49D+00 RLast= 6.20D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 -1 0 0 -1 -1 -1 ITU= -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00208 0.00314 0.00342 0.00420 0.00693 Eigenvalues --- 0.00849 0.00956 0.01331 0.01483 0.01655 Eigenvalues --- 0.01805 0.01915 0.02037 0.02072 0.02078 Eigenvalues --- 0.02139 0.02150 0.02169 0.02184 0.02194 Eigenvalues --- 0.02203 0.02211 0.02219 0.02236 0.02242 Eigenvalues --- 0.02261 0.02269 0.02286 0.02295 0.02405 Eigenvalues --- 0.02449 0.02500 0.03199 0.04546 0.04780 Eigenvalues --- 0.04888 0.05064 0.05448 0.05546 0.05598 Eigenvalues --- 0.05845 0.05929 0.06537 0.06701 0.07449 Eigenvalues --- 0.07472 0.08510 0.08659 0.09840 0.12720 Eigenvalues --- 0.14921 0.15364 0.15819 0.15903 0.15961 Eigenvalues --- 0.15993 0.16001 0.16002 0.16010 0.16019 Eigenvalues --- 0.16028 0.16098 0.16137 0.16943 0.18126 Eigenvalues --- 0.19091 0.19489 0.20764 0.21668 0.22109 Eigenvalues --- 0.22191 0.22859 0.23070 0.23505 0.23795 Eigenvalues --- 0.24234 0.24562 0.24804 0.24900 0.25010 Eigenvalues --- 0.25114 0.25378 0.25755 0.26233 0.26706 Eigenvalues --- 0.27493 0.28591 0.29548 0.29970 0.30756 Eigenvalues --- 0.32719 0.33564 0.34462 0.34500 0.34552 Eigenvalues --- 0.34685 0.34731 0.34786 0.35066 0.35349 Eigenvalues --- 0.35419 0.35446 0.35482 0.35496 0.35556 Eigenvalues --- 0.35679 0.35915 0.35996 0.36440 0.37006 Eigenvalues --- 0.39749 0.40964 0.41539 0.42242 0.42531 Eigenvalues --- 0.42975 0.44035 0.45490 0.45689 0.46795 Eigenvalues --- 0.46915 0.46964 0.47452 0.47718 0.47839 Eigenvalues --- 0.48076 0.48761 0.49269 0.51544 0.51823 Eigenvalues --- 0.52971 0.54203 0.54352 0.56791 0.59576 Eigenvalues --- 0.62415 0.68012 1.26607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-2.27644753D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08477188D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001829 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 0.00000 0.00000 0.00000 0.00000 3.27903 R2 3.23777 -0.00000 0.00000 -0.00000 -0.00000 3.23777 R3 2.55707 0.00000 0.00000 0.00000 0.00000 2.55707 R4 2.53667 -0.00000 0.00000 0.00000 0.00000 2.53667 R5 2.64916 0.00000 0.00000 -0.00000 -0.00000 2.64916 R6 1.84578 0.00000 0.00000 0.00000 0.00000 1.84578 R7 2.54818 0.00000 0.00000 0.00000 0.00000 2.54818 R8 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R9 2.72919 -0.00000 0.00000 -0.00000 -0.00000 2.72919 R10 2.49586 0.00000 0.00000 -0.00000 -0.00000 2.49586 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49618 -0.00000 0.00000 -0.00000 -0.00000 2.49618 R13 2.46433 0.00000 0.00000 -0.00000 -0.00000 2.46433 R14 2.60306 0.00000 0.00000 0.00000 0.00000 2.60306 R15 2.19649 -0.00000 0.00000 -0.00000 -0.00000 2.19649 R16 2.04433 -0.00000 0.00000 -0.00000 -0.00000 2.04433 R17 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R18 2.93360 -0.00000 0.00000 -0.00000 -0.00000 2.93360 R19 2.06229 0.00000 0.00000 0.00000 0.00000 2.06229 R20 2.06255 0.00000 0.00000 0.00000 0.00000 2.06255 R21 2.95554 0.00000 0.00000 0.00000 0.00000 2.95554 R22 2.87914 0.00000 0.00000 0.00000 0.00000 2.87914 R23 2.89676 -0.00000 0.00000 -0.00000 -0.00000 2.89676 R24 2.84058 0.00000 0.00000 -0.00000 -0.00000 2.84058 R25 2.06661 0.00000 0.00000 -0.00000 -0.00000 2.06661 R26 2.06442 0.00000 0.00000 -0.00000 -0.00000 2.06442 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59095 -0.00000 0.00000 -0.00000 -0.00000 2.59094 R30 2.04201 -0.00000 0.00000 0.00000 0.00000 2.04201 R31 2.77577 -0.00000 0.00000 -0.00000 -0.00000 2.77577 R32 2.70034 0.00000 0.00000 0.00000 0.00000 2.70034 R33 2.64985 -0.00000 0.00000 -0.00000 -0.00000 2.64985 R34 2.64868 0.00000 0.00000 0.00000 0.00000 2.64868 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05052 -0.00000 0.00000 0.00000 0.00000 2.05052 R37 2.64918 0.00000 0.00000 -0.00000 -0.00000 2.64918 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64725 0.00000 0.00000 0.00000 0.00000 2.64725 R40 2.61851 0.00000 0.00000 -0.00000 -0.00000 2.61851 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 2.63625 0.00000 0.00000 -0.00000 -0.00000 2.63625 R44 2.63798 0.00000 0.00000 0.00000 0.00000 2.63798 R45 2.61936 0.00000 0.00000 0.00000 0.00000 2.61936 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61876 -0.00000 0.00000 -0.00000 -0.00000 2.61876 R48 2.62818 -0.00000 0.00000 0.00000 0.00000 2.62818 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61715 -0.00000 0.00000 -0.00000 -0.00000 2.61715 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56465 0.00000 0.00000 -0.00000 -0.00000 1.56465 A2 1.85758 -0.00000 0.00000 0.00000 0.00000 1.85758 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.11036 0.00000 0.00000 0.00000 0.00000 2.11036 A5 2.25826 -0.00000 0.00000 -0.00000 -0.00000 2.25826 A6 1.78747 -0.00000 0.00000 -0.00000 -0.00000 1.78747 A7 1.78454 0.00000 0.00000 -0.00000 -0.00000 1.78454 A8 1.96018 0.00000 0.00000 -0.00000 -0.00000 1.96018 A9 2.01053 0.00000 0.00000 0.00000 0.00000 2.01053 A10 2.12142 -0.00000 0.00000 -0.00000 -0.00000 2.12142 A11 2.15121 -0.00000 0.00000 -0.00000 -0.00000 2.15121 A12 1.92827 0.00000 0.00000 0.00000 0.00000 1.92827 A13 2.14580 -0.00000 0.00000 -0.00000 -0.00000 2.14580 A14 2.20906 -0.00000 0.00000 -0.00000 -0.00000 2.20906 A15 1.96613 0.00000 0.00000 0.00000 0.00000 1.96613 A16 1.90001 -0.00000 0.00000 -0.00000 -0.00000 1.90001 A17 1.85811 -0.00000 0.00000 0.00000 0.00000 1.85811 A18 1.92877 -0.00000 0.00000 -0.00000 -0.00000 1.92877 A19 1.91261 -0.00000 0.00000 0.00000 0.00000 1.91261 A20 1.89580 0.00000 0.00000 -0.00000 -0.00000 1.89580 A21 1.91772 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 0.000018 0.000004 NO Predicted change in Energy=-8.071920D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963930 7.975234 6.692537 2 9 0 -2.001262 10.812194 2.800646 3 9 0 2.380793 9.369815 -0.041608 4 8 0 1.081695 8.427954 4.472777 5 7 0 1.113059 11.199951 5.092891 6 7 0 2.115476 10.928001 5.952827 7 7 0 2.702488 12.609295 4.559578 8 7 0 -0.488442 7.381186 6.490047 9 7 0 3.763521 4.213866 11.973990 10 6 0 3.041952 11.797872 5.593176 11 6 0 1.480423 12.199217 4.271086 12 6 0 -0.110829 10.433497 5.113689 13 6 0 -0.055747 9.193709 4.181044 14 6 0 -1.351871 8.340592 4.376921 15 6 0 -1.362349 7.116075 3.454838 16 6 0 -1.474215 7.892839 5.806629 17 6 0 -2.183561 7.277738 8.049043 18 6 0 -0.863941 7.032997 7.768803 19 6 0 2.979740 4.694533 11.262891 20 6 0 0.123597 6.439555 8.679948 21 6 0 -0.114768 6.363662 10.059695 22 6 0 0.815698 5.790173 10.909670 23 6 0 2.015253 5.284744 10.389201 24 6 0 2.268872 5.362423 9.013680 25 6 0 1.328758 5.935253 8.172199 26 6 0 0.065415 9.648017 2.731833 27 6 0 1.181928 9.294129 1.974005 28 6 0 1.294468 9.726224 0.661789 29 6 0 0.328220 10.510803 0.052516 30 6 0 -0.790361 10.871021 0.796339 31 6 0 -0.900856 10.438656 2.107409 32 1 0 3.995476 11.851799 6.101311 33 1 0 0.834185 12.593235 3.499028 34 1 0 0.907116 7.988419 5.327388 35 1 0 -2.211777 8.973381 4.140053 36 1 0 -2.733603 7.070143 8.955699 37 1 0 -1.028468 6.771475 10.479523 38 1 0 0.624289 5.738294 11.976023 39 1 0 3.197548 4.971603 8.611796 40 1 0 1.519897 5.989476 7.106325 41 1 0 1.956954 8.682332 2.418512 42 1 0 0.450738 10.829930 -0.976323 43 1 0 -1.578963 11.482783 0.372261 44 1 0 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6.330188 9.522013 4.977405 5.915259 18 C 2.540889 6.344952 8.774482 4.073719 5.332217 19 C 8.184030 11.569173 12.247804 7.977886 9.158267 20 C 3.980067 7.628970 9.473483 4.750996 6.042133 21 C 4.696024 8.720212 10.830563 6.075070 7.040340 22 C 6.069950 9.945463 11.627289 6.961482 7.949153 23 C 6.759905 10.211330 11.208176 6.764272 7.990903 24 C 6.292591 9.302464 9.903028 5.605949 7.126375 25 C 4.977760 7.982930 8.964910 4.467697 6.102926 26 C 5.259497 2.373014 3.623582 2.356324 3.013412 27 C 6.418113 3.622230 2.346423 2.646539 3.655728 28 C 7.587480 4.076257 1.342347 4.031676 4.673270 29 C 7.833086 3.615181 2.350270 4.944157 5.147454 30 C 6.919186 2.342432 3.607214 4.794723 4.710793 31 C 5.598939 1.353145 4.065700 3.683530 3.680832 32 H 7.988155 6.923585 6.819303 4.781732 3.122521 33 H 6.778651 3.420469 5.031753 4.284742 2.135278 34 H 4.104730 4.776693 5.736383 0.976743 3.226661 35 H 2.842043 2.284636 6.223756 3.354870 4.113399 36 H 2.448293 7.240438 10.601748 6.041252 6.839108 37 H 4.419990 8.731488 11.360837 6.578579 7.294747 38 H 6.767159 10.808586 12.676620 7.983871 8.800346 39 H 7.118228 9.742155 9.741291 5.792640 7.451181 40 H 4.921297 7.361796 7.953665 3.615767 5.600758 41 H 6.556095 4.511077 2.589298 2.247397 3.768669 42 H 8.866829 4.503122 2.594367 5.988346 6.116449 43 H 7.359818 2.554423 4.507282 5.764140 5.441629 44 H 4.149894 2.310159 6.143988 3.358791 2.072646 45 H 3.491398 3.838473 6.765822 2.722265 2.042161 46 H 4.205785 4.649470 5.472875 2.618294 5.172280 47 H 3.463374 4.388216 6.570840 3.938013 5.954074 48 H 4.608656 3.470421 4.877695 3.354515 5.254031 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432707 6.421983 0.000000 9 N 9.167882 11.250890 7.627892 0.000000 10 C 1.320751 1.357191 5.724961 9.937434 0.000000 11 C 2.201712 1.320921 5.658060 11.327537 2.085035 12 C 2.430045 3.599429 3.369504 10.037835 3.468639 13 C 3.295632 4.406515 2.967146 10.005780 4.286201 14 C 4.604417 5.890078 2.476140 10.045524 5.721691 15 C 5.732887 6.922342 3.169619 10.357283 6.774185 16 C 4.703133 6.422223 1.304069 8.888479 5.974162 17 C 6.016665 8.029654 2.305341 7.756307 7.332726 18 C 5.229316 7.356198 1.377481 6.858899 6.534018 19 C 8.234067 10.375680 6.482780 1.162331 9.088838 20 C 5.617020 7.854541 2.461083 5.390125 6.837873 21 C 6.532499 8.786135 3.730600 4.829831 7.710079 22 C 7.256514 9.507054 4.874954 3.508159 8.325489 23 C 7.178984 9.386472 5.085958 2.591288 8.153331 24 C 6.353583 8.517289 4.248166 3.509500 7.328882 25 C 5.520151 7.712393 2.867503 4.831652 6.629984 26 C 4.026898 4.366232 4.423737 11.341227 4.654990 27 C 4.401371 4.470751 5.181131 11.509709 4.777742 28 C 5.487568 5.048503 6.530433 12.823736 5.627078 29 C 6.179158 5.509485 7.204390 13.913096 6.302364 30 C 5.919164 5.420661 6.684939 13.783883 6.209294 31 C 4.911715 4.869178 5.359638 12.563989 5.435418 32 H 2.099964 2.150013 6.343738 9.637437 1.081812 33 H 3.230455 2.148390 6.153128 12.272726 3.145201 34 H 3.239205 5.016512 1.915226 8.159878 4.374940 35 H 5.082500 6.127469 3.320758 10.942017 6.139298 36 H 6.885773 8.919595 3.349169 7.712394 8.186270 37 H 6.903047 9.112953 4.071768 5.633644 8.106131 38 H 8.089227 10.321494 5.833799 3.489793 9.127120 39 H 6.612085 8.660248 4.888193 3.492683 7.465536 40 H 5.106300 7.190720 2.519937 5.646308 6.192232 41 H 4.190410 4.534427 4.924463 10.702244 4.578461 42 H 7.126997 6.235601 8.277836 14.915007 7.128087 43 H 6.715607 6.093724 7.445779 14.696237 6.979261 44 H 3.257741 3.958139 4.082527 10.968937 4.115929 45 H 2.515380 4.185040 2.759196 9.212354 3.745355 46 H 5.631210 6.950422 2.986334 9.629686 6.655982 47 H 6.631673 7.912924 3.468296 10.537648 7.735493 48 H 6.078907 6.931772 4.176433 11.319066 6.977636 11 12 13 14 15 11 C 0.000000 12 C 2.521871 0.000000 13 C 3.376538 1.552397 0.000000 14 C 4.787701 2.542295 1.564006 0.000000 15 C 5.880983 3.914509 2.559521 1.532902 0.000000 16 C 5.443590 2.965456 2.519294 1.503169 2.479273 17 C 7.205463 4.782398 4.812479 3.912269 4.669822 18 C 6.664826 4.379522 4.265427 3.667799 4.343456 19 C 10.365982 8.961028 8.922405 8.914774 9.256527 20 C 7.379210 5.359546 5.278035 4.930212 5.474256 21 C 8.372953 6.405197 6.524660 6.142687 6.763632 22 C 9.251406 7.484137 7.590644 7.340286 7.878859 23 C 9.248098 7.672087 7.623008 7.538120 7.927633 24 C 8.357967 6.825592 6.590673 6.593846 6.867444 25 C 7.380984 5.626819 5.335138 5.232166 5.557867 26 C 3.298511 2.514215 1.523577 2.534634 2.995326 27 C 3.715537 3.581480 2.532380 3.619859 3.661985 28 C 4.379190 4.721706 3.806811 4.767105 4.655393 29 C 4.687712 5.080768 4.350507 5.121816 5.094899 30 C 4.358261 4.392346 3.848281 4.420287 4.636207 31 C 3.667637 3.108357 2.562043 3.123455 3.614981 32 H 3.129842 4.455190 5.212031 6.625422 7.624775 33 H 1.081178 2.857385 3.579651 4.861534 5.901356 34 H 4.378959 2.657120 1.921961 2.475972 3.068860 35 H 4.904644 2.737497 2.167646 1.093602 2.154212 36 H 8.124716 5.740395 5.871777 4.948579 5.669384 37 H 8.619722 6.560841 6.817935 6.309395 7.041052 38 H 10.091707 8.347273 8.553598 8.271851 8.857517 39 H 8.603992 7.281099 6.931209 7.069757 7.210106 40 H 6.826495 5.136068 4.615954 4.607000 4.786431 41 H 4.003448 3.821817 2.723782 3.860113 3.813779 42 H 5.520009 6.128684 5.434352 6.172797 6.059306 43 H 5.007390 5.073219 4.697539 5.095315 5.349518 44 H 2.723468 1.091316 2.188169 2.813054 4.223482 45 H 3.300827 1.091453 2.176489 2.731044 4.174187 46 H 6.060766 4.218440 2.781334 2.167862 1.092443 47 H 6.834323 4.708121 3.511275 2.170684 1.092973 48 H 5.862041 4.237242 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735481 6.607681 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719645 3.026245 2.501490 3.716134 1.402242 22 C 5.975444 4.403588 3.772379 2.451178 2.423296 23 C 6.322856 5.203691 4.267625 1.428957 2.798838 24 C 5.540657 4.941974 3.762319 2.451604 2.423591 25 C 4.157490 3.762156 2.485095 3.717191 1.401621 26 C 3.860761 6.240900 5.750921 10.286362 6.758526 27 C 4.869057 7.231766 6.548129 10.520068 7.364667 28 C 6.123421 8.524277 7.900750 11.855017 8.744370 29 C 6.573608 8.983662 8.547366 12.904730 9.541986 30 C 5.868580 8.213063 7.959341 12.724441 9.089802 31 C 4.527047 6.851259 6.606910 11.483763 7.761480 32 H 6.758529 7.930711 7.043814 8.882572 7.136749 33 H 5.722539 7.619969 7.213242 11.281421 8.075558 34 H 2.430956 4.179086 3.163856 7.097581 3.775253 35 H 2.118737 4.261010 4.330079 9.797715 5.699552 36 H 3.489918 1.080586 2.214890 6.603707 2.938924 37 H 4.826187 2.738206 2.728271 4.581821 2.162382 38 H 6.863469 5.067059 4.646696 2.673227 3.406842 39 H 6.182875 5.881435 4.632026 2.674418 3.407154 40 H 3.778453 4.032857 2.685236 4.591847 2.151397 41 H 4.886262 7.128788 6.269240 9.755597 6.899044 42 H 7.638088 10.050613 9.624049 13.922547 10.612538 43 H 6.513910 8.773877 8.661448 13.618661 9.866636 44 H 3.379843 5.136004 5.003900 9.876003 6.124080 45 H 2.551911 3.918839 3.530731 8.121779 4.475402 46 H 2.763979 4.793454 4.183917 8.566041 5.079270 47 H 2.689683 4.480803 4.392783 9.428155 5.578144 48 H 3.434282 5.703983 5.399763 10.234441 6.521949 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426822 1.400862 0.000000 25 C 2.414528 2.788912 2.410298 1.385655 0.000000 26 C 8.032248 9.073197 9.026367 7.917268 6.706581 27 C 8.697554 9.605100 9.358693 8.136141 7.051327 28 C 10.080348 10.988211 10.717688 9.473453 8.413019 29 C 10.841524 11.849041 11.704906 10.515436 9.373685 30 C 10.323879 11.431269 11.449933 10.355108 9.124461 31 C 8.970081 10.101225 10.181089 9.138484 7.876134 32 H 7.917232 8.365083 8.089098 7.319499 6.812156 33 H 9.096727 10.059801 10.113528 9.206213 8.149346 34 H 5.106742 6.000210 5.844637 4.726413 3.533585 35 H 6.800753 8.070076 8.397957 7.541052 6.166345 36 H 2.928518 4.248984 5.272021 5.286248 4.290061 37 H 1.085087 2.132821 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158353 3.409018 3.873519 39 H 3.873716 3.409324 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394010 2.142933 1.084233 41 H 8.249602 9.042500 8.664807 7.390218 6.406714 42 H 11.918936 12.915463 12.742525 11.532537 10.412696 43 H 11.054214 12.213811 12.315566 11.266710 10.003447 44 H 7.090862 8.248154 8.557971 7.779322 6.543230 45 H 5.418964 6.518614 6.814161 6.092888 4.902400 46 H 6.434520 7.421078 7.300057 6.144441 4.914850 47 H 6.773550 7.929200 8.084594 7.121579 5.810541 48 H 7.826556 8.928640 8.928151 7.816275 6.534872 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395957 2.380279 2.723385 2.395500 1.384939 32 H 5.626314 5.611807 6.434432 7.199649 7.211719 33 H 3.139093 3.651126 4.059746 4.058444 3.593008 34 H 3.193686 3.609097 4.993778 5.875527 5.632161 35 H 2.761126 4.038796 4.995883 5.052050 4.099010 36 H 7.294959 8.307921 9.595262 10.023949 9.208584 37 H 8.336532 9.142946 10.512586 11.160002 10.517938 38 H 10.052528 10.629925 12.015183 12.846576 12.382709 39 H 8.139598 8.173569 9.456783 10.591367 10.572981 40 H 5.885288 6.113564 7.452929 8.462784 8.305583 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411441 3.870182 3.380227 2.164331 1.084430 44 H 2.738362 3.986807 4.924684 4.980568 4.046574 45 H 3.459716 4.486824 5.711446 6.134234 5.429872 46 H 3.321291 3.651945 4.734079 5.439958 5.222887 47 H 4.004647 4.723697 5.636631 5.958198 5.404404 48 H 2.663039 3.187350 3.924801 4.234174 3.847352 31 32 33 34 35 31 C 0.000000 32 H 6.474742 0.000000 33 H 3.096640 4.161173 0.000000 34 H 4.431781 5.006259 4.955053 0.000000 35 H 2.827929 7.117711 4.774112 3.479570 0.000000 36 H 7.848879 8.734544 8.544525 5.221370 5.204331 37 H 9.140940 8.379644 9.278452 5.636660 6.814506 38 H 11.036712 9.124258 10.903839 7.024771 8.939323 39 H 9.433590 7.367246 9.477085 5.013441 8.079078 40 H 7.116488 6.442467 7.555953 2.745158 5.623864 41 H 3.368759 5.269165 4.209904 3.169421 4.519594 42 H 3.389588 7.981371 4.825458 6.929591 6.059130 43 H 2.135596 8.002034 4.102811 6.553202 4.570974 44 H 2.802975 5.152989 2.684240 3.639716 2.561260 45 H 4.102921 4.594124 3.789912 2.552692 3.023436 46 H 4.246933 7.399134 6.235505 2.645293 3.062039 47 H 4.425974 8.583117 6.822667 3.878724 2.513591 48 H 3.064512 7.871964 5.722034 3.742023 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306237 0.000000 38 H 4.708675 2.457353 0.000000 39 H 6.300848 4.958543 4.304358 0.000000 40 H 4.762382 4.299319 4.957738 2.473261 0.000000 41 H 8.205808 8.805907 10.089072 7.325663 5.423844 42 H 11.086978 12.243182 13.918267 11.567065 9.481682 43 H 9.720081 11.164954 13.133955 11.536917 9.226428 44 H 6.026939 7.105312 9.057726 8.292720 6.097790 45 H 4.824247 5.524323 7.339421 6.662763 4.587152 46 H 5.804908 6.869980 8.446137 6.371978 4.036498 47 H 5.371498 6.958566 8.857942 7.541260 5.154889 48 H 6.700663 8.106389 9.918053 8.081851 5.697031 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953018 2.522813 0.000000 44 H 4.472757 5.980394 4.525142 0.000000 45 H 4.562842 7.193157 6.080593 1.772827 0.000000 46 H 3.490851 6.395497 6.058333 4.762406 4.401567 47 H 4.892011 6.872574 5.984579 4.908075 4.821360 48 H 3.550090 5.131426 4.545188 4.413757 4.734834 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305668 0.0724292 0.0656209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9870717886 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= 0.000022 0.000003 -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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1444. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3139 1656. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1525. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2425 565. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 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 -0.000000109 0.000000117 -0.000000257 2 9 0.000000247 0.000000689 0.000000411 3 9 0.000000138 0.000000836 0.000000158 4 8 -0.000000044 0.000000106 0.000000119 5 7 0.000000481 -0.000000013 0.000000539 6 7 0.000000055 -0.000000172 0.000000358 7 7 0.000000447 0.000000035 0.000000718 8 7 -0.000000261 -0.000000069 -0.000000182 9 7 -0.000000440 -0.000001498 -0.000000790 10 6 0.000000268 -0.000000342 0.000000754 11 6 0.000000146 0.000000069 0.000000682 12 6 0.000000080 0.000000166 0.000000410 13 6 0.000000008 0.000000181 0.000000067 14 6 -0.000000049 0.000000420 -0.000000015 15 6 -0.000000084 0.000000515 -0.000000299 16 6 0.000000136 0.000000027 -0.000000025 17 6 -0.000000145 -0.000000325 -0.000000120 18 6 0.000000047 -0.000000271 -0.000000597 19 6 -0.000000350 -0.000001318 -0.000000661 20 6 -0.000000194 -0.000000607 -0.000000394 21 6 -0.000000208 -0.000000838 -0.000000335 22 6 -0.000000311 -0.000001061 -0.000000483 23 6 -0.000000307 -0.000001055 -0.000000680 24 6 -0.000000275 -0.000000824 -0.000000531 25 6 -0.000000250 -0.000000577 -0.000000485 26 6 0.000000090 0.000000553 0.000000199 27 6 0.000000027 0.000000606 0.000000197 28 6 0.000000191 0.000000780 0.000000263 29 6 0.000000180 0.000001025 0.000000344 30 6 0.000000200 0.000000982 0.000000442 31 6 0.000000266 0.000000662 0.000000425 32 1 0.000000308 -0.000000421 0.000000653 33 1 0.000000384 0.000000313 0.000000749 34 1 -0.000000013 0.000000020 -0.000000207 35 1 0.000000051 0.000000437 0.000000064 36 1 -0.000000214 -0.000000390 -0.000000246 37 1 -0.000000215 -0.000000834 -0.000000332 38 1 -0.000000299 -0.000001254 -0.000000514 39 1 -0.000000329 -0.000000814 -0.000000643 40 1 -0.000000224 -0.000000394 -0.000000435 41 1 0.000000044 0.000000426 0.000000018 42 1 0.000000246 0.000001193 0.000000411 43 1 0.000000298 0.000001113 0.000000527 44 1 0.000000234 0.000000220 0.000000486 45 1 0.000000156 -0.000000087 0.000000228 46 1 -0.000000182 0.000000403 -0.000000388 47 1 -0.000000154 0.000000566 -0.000000394 48 1 -0.000000075 0.000000704 -0.000000209 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001498 RMS 0.000000482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000150 RMS 0.000000040 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= -5.46D-12 DEPred=-8.07D-12 R= 6.76D-01 Trust test= 6.76D-01 RLast= 6.13D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 -1 0 0 -1 -1 ITU= -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00208 0.00314 0.00342 0.00420 0.00693 Eigenvalues --- 0.00849 0.00956 0.01331 0.01483 0.01655 Eigenvalues --- 0.01805 0.01915 0.02037 0.02072 0.02078 Eigenvalues --- 0.02139 0.02150 0.02169 0.02184 0.02194 Eigenvalues --- 0.02203 0.02211 0.02219 0.02236 0.02242 Eigenvalues --- 0.02261 0.02269 0.02286 0.02295 0.02405 Eigenvalues --- 0.02449 0.02500 0.03199 0.04546 0.04780 Eigenvalues --- 0.04888 0.05064 0.05448 0.05546 0.05598 Eigenvalues --- 0.05845 0.05929 0.06537 0.06701 0.07449 Eigenvalues --- 0.07472 0.08510 0.08659 0.09840 0.12720 Eigenvalues --- 0.14921 0.15364 0.15819 0.15903 0.15961 Eigenvalues --- 0.15993 0.16001 0.16002 0.16010 0.16019 Eigenvalues --- 0.16028 0.16098 0.16137 0.16943 0.18126 Eigenvalues --- 0.19091 0.19489 0.20764 0.21668 0.22109 Eigenvalues --- 0.22191 0.22859 0.23070 0.23505 0.23795 Eigenvalues --- 0.24234 0.24562 0.24804 0.24900 0.25010 Eigenvalues --- 0.25114 0.25378 0.25755 0.26233 0.26706 Eigenvalues --- 0.27493 0.28591 0.29548 0.29970 0.30756 Eigenvalues --- 0.32719 0.33564 0.34462 0.34500 0.34552 Eigenvalues --- 0.34685 0.34731 0.34786 0.35066 0.35349 Eigenvalues --- 0.35419 0.35446 0.35482 0.35496 0.35556 Eigenvalues --- 0.35679 0.35915 0.35996 0.36440 0.37006 Eigenvalues --- 0.39749 0.40964 0.41539 0.42242 0.42531 Eigenvalues --- 0.42975 0.44035 0.45490 0.45689 0.46795 Eigenvalues --- 0.46915 0.46964 0.47452 0.47718 0.47839 Eigenvalues --- 0.48076 0.48761 0.49269 0.51544 0.51823 Eigenvalues --- 0.52971 0.54203 0.54352 0.56791 0.59576 Eigenvalues --- 0.62415 0.68012 1.26607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-2.76585656D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08477192D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001963 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 -0.00000 0.00000 -0.00000 -0.00000 3.27903 R2 3.23777 0.00000 0.00000 0.00000 0.00000 3.23777 R3 2.55707 -0.00000 0.00000 -0.00000 -0.00000 2.55707 R4 2.53667 0.00000 0.00000 -0.00000 -0.00000 2.53667 R5 2.64916 -0.00000 0.00000 0.00000 0.00000 2.64916 R6 1.84578 -0.00000 0.00000 -0.00000 -0.00000 1.84578 R7 2.54818 -0.00000 0.00000 -0.00000 -0.00000 2.54818 R8 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R9 2.72919 0.00000 0.00000 0.00000 0.00000 2.72919 R10 2.49586 -0.00000 0.00000 0.00000 0.00000 2.49586 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49618 0.00000 0.00000 0.00000 0.00000 2.49618 R13 2.46433 -0.00000 0.00000 -0.00000 -0.00000 2.46433 R14 2.60306 -0.00000 0.00000 -0.00000 -0.00000 2.60306 R15 2.19649 -0.00000 0.00000 0.00000 0.00000 2.19649 R16 2.04433 0.00000 0.00000 0.00000 0.00000 2.04433 R17 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R18 2.93360 0.00000 0.00000 0.00000 0.00000 2.93360 R19 2.06229 -0.00000 0.00000 -0.00000 -0.00000 2.06229 R20 2.06255 -0.00000 0.00000 -0.00000 -0.00000 2.06255 R21 2.95554 -0.00000 0.00000 -0.00000 -0.00000 2.95554 R22 2.87914 -0.00000 0.00000 -0.00000 -0.00000 2.87914 R23 2.89676 0.00000 0.00000 0.00000 0.00000 2.89676 R24 2.84058 -0.00000 0.00000 0.00000 0.00000 2.84058 R25 2.06661 -0.00000 0.00000 -0.00000 -0.00000 2.06661 R26 2.06442 -0.00000 0.00000 -0.00000 -0.00000 2.06442 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06500 -0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59094 0.00000 0.00000 0.00000 0.00000 2.59095 R30 2.04201 0.00000 0.00000 0.00000 0.00000 2.04201 R31 2.77577 0.00000 0.00000 0.00000 0.00000 2.77577 R32 2.70034 0.00000 0.00000 -0.00000 -0.00000 2.70034 R33 2.64985 0.00000 0.00000 0.00000 0.00000 2.64985 R34 2.64868 -0.00000 0.00000 -0.00000 -0.00000 2.64868 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05052 0.00000 0.00000 -0.00000 -0.00000 2.05052 R37 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R38 2.04967 0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64725 -0.00000 0.00000 -0.00000 -0.00000 2.64725 R40 2.61851 0.00000 0.00000 0.00000 0.00000 2.61851 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 2.63625 -0.00000 0.00000 -0.00000 -0.00000 2.63625 R44 2.63798 -0.00000 0.00000 -0.00000 -0.00000 2.63798 R45 2.61936 0.00000 0.00000 -0.00000 -0.00000 2.61936 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61876 0.00000 0.00000 0.00000 0.00000 2.61876 R48 2.62818 0.00000 0.00000 0.00000 0.00000 2.62818 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61715 0.00000 0.00000 0.00000 0.00000 2.61715 R51 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56465 -0.00000 0.00000 -0.00000 -0.00000 1.56465 A2 1.85758 0.00000 0.00000 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D103 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D104 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D105 -0.01260 0.00000 0.00000 0.00000 0.00000 -0.01260 D106 3.12606 0.00000 0.00000 0.00000 0.00000 3.12607 D107 -3.13848 0.00000 0.00000 -0.00000 -0.00000 -3.13848 D108 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D109 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D110 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D111 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D112 -3.14090 -0.00000 0.00000 -0.00000 -0.00000 -3.14090 D113 -3.14117 -0.00000 0.00000 -0.00000 -0.00000 -3.14117 D114 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D115 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D116 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D117 0.00007 -0.00000 0.00000 -0.00000 -0.00000 0.00007 D118 -3.14079 -0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D120 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D121 3.13842 0.00000 0.00000 0.00000 0.00000 3.13842 D122 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D123 -0.00389 -0.00000 0.00000 0.00000 0.00000 -0.00389 D124 3.14058 -0.00000 0.00000 -0.00000 -0.00000 3.14058 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 0.000020 0.000004 NO Predicted change in Energy=-9.200143D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963930 7.975235 6.692539 2 9 0 -2.001261 10.812199 2.800647 3 9 0 2.380783 9.369801 -0.041614 4 8 0 1.081694 8.427958 4.472777 5 7 0 1.113066 11.199951 5.092888 6 7 0 2.115474 10.928006 5.952834 7 7 0 2.702506 12.609283 4.559572 8 7 0 -0.488441 7.381194 6.490050 9 7 0 3.763521 4.213866 11.973992 10 6 0 3.041957 11.797870 5.593182 11 6 0 1.480441 12.199207 4.271074 12 6 0 -0.110826 10.433503 5.113686 13 6 0 -0.055747 9.193712 4.181044 14 6 0 -1.351872 8.340598 4.376924 15 6 0 -1.362356 7.116080 3.454843 16 6 0 -1.474214 7.892845 5.806633 17 6 0 -2.183561 7.277736 8.049044 18 6 0 -0.863940 7.032999 7.768805 19 6 0 2.979741 4.694533 11.262893 20 6 0 0.123598 6.439556 8.679949 21 6 0 -0.114783 6.363630 10.059693 22 6 0 0.815683 5.790141 10.909667 23 6 0 2.015254 5.284745 10.389203 24 6 0 2.268888 5.362456 9.013686 25 6 0 1.328774 5.935287 8.172206 26 6 0 0.065412 9.648017 2.731832 27 6 0 1.181923 9.294125 1.974002 28 6 0 1.294461 9.726216 0.661784 29 6 0 0.328213 10.510796 0.052512 30 6 0 -0.790365 10.871019 0.796337 31 6 0 -0.900858 10.438657 2.107409 32 1 0 3.995477 11.851799 6.101324 33 1 0 0.834212 12.593218 3.499006 34 1 0 0.907116 7.988424 5.327388 35 1 0 -2.211778 8.973388 4.140058 36 1 0 -2.733605 7.070139 8.955698 37 1 0 -1.028496 6.771415 10.479518 38 1 0 0.624262 5.738235 11.976017 39 1 0 3.197576 4.971663 8.611805 40 1 0 1.519925 5.989534 7.106335 41 1 0 1.956948 8.682325 2.418508 42 1 0 0.450729 10.829920 -0.976328 43 1 0 -1.578967 11.482782 0.372260 44 1 0 -0.940217 11.085503 4.834441 45 1 0 -0.254943 10.108846 6.145721 46 1 0 -0.479327 6.499207 3.636944 47 1 0 -2.254907 6.511475 3.634831 48 1 0 -1.362598 7.423917 2.406348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911407 0.000000 3 F 8.709742 5.418604 0.000000 4 O 4.636742 4.240900 4.791079 0.000000 5 N 5.438711 3.886355 5.596397 2.840681 0.000000 6 N 5.921687 5.186252 6.199339 3.083750 1.348438 7 N 7.624463 5.333737 5.636369 4.485314 2.190196 8 N 2.553808 5.260430 7.406055 2.762323 4.370332 9 N 9.343460 12.685463 13.148020 9.012157 10.157750 10 C 7.203597 5.848406 6.171191 4.056384 2.080486 11 C 6.592258 4.025941 5.235975 3.797631 1.344936 12 C 4.083634 3.011196 5.823805 2.419728 1.444226 13 C 4.031107 2.882710 4.878374 1.401878 2.494510 14 C 2.845047 3.002527 5.874986 2.437019 3.842450 15 C 3.712932 3.807554 5.596030 2.954757 5.048654 16 C 1.735187 4.223311 7.158519 2.932265 4.259155 17 C 1.713355 6.330192 9.522013 4.977407 5.915267 18 C 2.540889 6.344955 8.774481 4.073720 5.332221 19 C 8.184031 11.569175 12.247806 7.977889 9.158269 20 C 3.980068 7.628973 9.473484 4.750998 6.042137 21 C 4.696023 8.720224 10.830574 6.075083 7.040368 22 C 6.069949 9.945474 11.627299 6.961493 7.949177 23 C 6.759906 10.211333 11.208178 6.764275 7.990905 24 C 6.292593 9.302458 9.903020 5.605942 7.126355 25 C 4.977762 7.982922 8.964901 4.467687 6.102903 26 C 5.259498 2.373014 3.623582 2.356324 3.013414 27 C 6.418112 3.622230 2.346423 2.646540 3.655730 28 C 7.587479 4.076257 1.342347 4.031676 4.673273 29 C 7.833086 3.615181 2.350270 4.944157 5.147457 30 C 6.919187 2.342432 3.607214 4.794723 4.710796 31 C 5.598941 1.353145 4.065700 3.683530 3.680834 32 H 7.988156 6.923590 6.819329 4.781735 3.122521 33 H 6.778665 3.420473 5.031728 4.284725 2.135278 34 H 4.104730 4.776692 5.736383 0.976743 3.226657 35 H 2.842042 2.284637 6.223756 3.354870 4.113400 36 H 2.448293 7.240442 10.601747 6.041254 6.839118 37 H 4.419988 8.731510 11.360855 6.578599 7.294793 38 H 6.767158 10.808603 12.676636 7.983887 8.800383 39 H 7.118230 9.742142 9.741275 5.792623 7.451143 40 H 4.921300 7.361780 7.953645 3.615741 5.600710 41 H 6.556094 4.511077 2.589297 2.247398 3.768671 42 H 8.866829 4.503122 2.594368 5.988346 6.116453 43 H 7.359819 2.554423 4.507282 5.764140 5.441632 44 H 4.149905 2.310158 6.143988 3.358791 2.072647 45 H 3.491406 3.838470 6.765823 2.722264 2.042161 46 H 4.205779 4.649470 5.472872 2.618298 5.172280 47 H 3.463364 4.388215 6.570837 3.938015 5.954073 48 H 4.608650 3.470420 4.877692 3.354517 5.254031 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432703 6.421978 0.000000 9 N 9.167883 11.250884 7.627893 0.000000 10 C 1.320751 1.357191 5.724955 9.937429 0.000000 11 C 2.201712 1.320922 5.658056 11.327535 2.085035 12 C 2.430045 3.599430 3.369505 10.037841 3.468639 13 C 3.295637 4.406514 2.967146 10.005784 4.286204 14 C 4.604418 5.890077 2.476141 10.045526 5.721691 15 C 5.732891 6.922340 3.169621 10.357285 6.774188 16 C 4.703131 6.422221 1.304069 8.888480 5.974159 17 C 6.016666 8.029661 2.305341 7.756307 7.332729 18 C 5.229316 7.356198 1.377481 6.858899 6.534016 19 C 8.234067 10.375675 6.482781 1.162331 9.088833 20 C 5.617020 7.854540 2.461083 5.390125 6.837871 21 C 6.532524 8.786161 3.730604 4.829831 7.710104 22 C 7.256536 9.507077 4.874957 3.508159 8.325510 23 C 7.178984 9.386467 5.085959 2.591288 8.153327 24 C 6.353558 8.517256 4.248164 3.509501 7.328849 25 C 5.520123 7.712359 2.867501 4.831652 6.629950 26 C 4.026908 4.366233 4.423737 11.341231 4.654999 27 C 4.401386 4.470751 5.181131 11.509712 4.777754 28 C 5.487584 5.048506 6.530433 12.823739 5.627093 29 C 6.179172 5.509491 7.204390 13.913099 6.302380 30 C 5.919174 5.420668 6.684939 13.783887 6.209305 31 C 4.911723 4.869183 5.359638 12.563993 5.435427 32 H 2.099964 2.150013 6.343732 9.637429 1.081812 33 H 3.230454 2.148390 6.153125 12.272724 3.145201 34 H 3.239207 5.016503 1.915226 8.159882 4.374937 35 H 5.082500 6.127471 3.320759 10.942018 6.139299 36 H 6.885775 8.919604 3.349169 7.712395 8.186273 37 H 6.903091 9.113004 4.071774 5.633643 8.106178 38 H 8.089263 10.321533 5.833802 3.489793 9.127158 39 H 6.612042 8.660192 4.888191 3.492685 7.465481 40 H 5.106247 7.190659 2.519932 5.646308 6.192171 41 H 4.190427 4.534424 4.924462 10.702247 4.578473 42 H 7.127012 6.235609 8.277836 14.915011 7.128103 43 H 6.715615 6.093734 7.445779 14.696241 6.979273 44 H 3.257739 3.958142 4.082530 10.968944 4.115929 45 H 2.515375 4.185040 2.759197 9.212360 3.745351 46 H 5.631217 6.950419 2.986336 9.629689 6.655985 47 H 6.631676 7.912923 3.468298 10.537650 7.735495 48 H 6.078914 6.931771 4.176434 11.319069 6.977641 11 12 13 14 15 11 C 0.000000 12 C 2.521872 0.000000 13 C 3.376533 1.552397 0.000000 14 C 4.787699 2.542295 1.564005 0.000000 15 C 5.880978 3.914509 2.559521 1.532902 0.000000 16 C 5.443590 2.965458 2.519294 1.503169 2.479273 17 C 7.205473 4.782408 4.812482 3.912268 4.669818 18 C 6.664829 4.379528 4.265429 3.667799 4.343454 19 C 10.365981 8.961034 8.922409 8.914775 9.256529 20 C 7.379213 5.359552 5.278039 4.930213 5.474256 21 C 8.372981 6.405222 6.524674 6.142691 6.763628 22 C 9.251430 7.484159 7.590656 7.340290 7.878856 23 C 9.248098 7.672093 7.623012 7.538121 7.927634 24 C 8.357941 6.825581 6.590666 6.593845 6.867450 25 C 7.380957 5.626806 5.335130 5.232165 5.557874 26 C 3.298506 2.514215 1.523577 2.534634 2.995324 27 C 3.715529 3.581480 2.532380 3.619858 3.661983 28 C 4.379183 4.721707 3.806811 4.767104 4.655390 29 C 4.687710 5.080769 4.350507 5.121815 5.094897 30 C 4.358262 4.392345 3.848281 4.420286 4.636204 31 C 3.667638 3.108356 2.562042 3.123454 3.614979 32 H 3.129842 4.455190 5.212036 6.625423 7.624779 33 H 1.081178 2.857386 3.579642 4.861530 5.901347 34 H 4.378949 2.657120 1.921960 2.475972 3.068862 35 H 4.904646 2.737496 2.167646 1.093602 2.154212 36 H 8.124729 5.740404 5.871781 4.948578 5.669378 37 H 8.619772 6.560881 6.817957 6.309402 7.041045 38 H 10.091746 8.347304 8.553615 8.271856 8.857512 39 H 8.603946 7.281076 6.931195 7.069754 7.210116 40 H 6.826441 5.136036 4.615932 4.606995 4.786444 41 H 4.003437 3.821819 2.723783 3.860112 3.813777 42 H 5.520008 6.128684 5.434352 6.172796 6.059303 43 H 5.007394 5.073218 4.697539 5.095314 5.349516 44 H 2.723473 1.091316 2.188170 2.813056 4.223483 45 H 3.300829 1.091452 2.176489 2.731042 4.174186 46 H 6.060760 4.218441 2.781335 2.167862 1.092443 47 H 6.834320 4.708121 3.511275 2.170683 1.092973 48 H 5.862036 4.237242 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735482 6.607681 5.696574 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719647 3.026242 2.501491 3.716134 1.402242 22 C 5.975446 4.403586 3.772379 2.451177 2.423296 23 C 6.322857 5.203691 4.267626 1.428957 2.798839 24 C 5.540656 4.941977 3.762320 2.451604 2.423591 25 C 4.157488 3.762159 2.485095 3.717191 1.401621 26 C 3.860761 6.240902 5.750923 10.286365 6.758528 27 C 4.869056 7.231766 6.548129 10.520071 7.364669 28 C 6.123420 8.524277 7.900750 11.855020 8.744371 29 C 6.573607 8.983663 8.547367 12.904733 9.541988 30 C 5.868580 8.213065 7.959342 12.724444 9.089804 31 C 4.527047 6.851261 6.606912 11.483766 7.761482 32 H 6.758526 7.930711 7.043810 8.882565 7.136744 33 H 5.722540 7.619983 7.213247 11.281420 8.075562 34 H 2.430955 4.179087 3.163857 7.097584 3.775256 35 H 2.118737 4.261010 4.330079 9.797716 5.699552 36 H 3.489918 1.080586 2.214891 6.603709 2.938925 37 H 4.826192 2.738200 2.728272 4.581820 2.162382 38 H 6.863472 5.067055 4.646696 2.673227 3.406842 39 H 6.182873 5.881438 4.632027 2.674419 3.407154 40 H 3.778450 4.032862 2.685237 4.591847 2.151397 41 H 4.886261 7.128788 6.269240 9.755600 6.899046 42 H 7.638087 10.050614 9.624049 13.922550 10.612540 43 H 6.513910 8.773879 8.661450 13.618664 9.866638 44 H 3.379848 5.136017 5.003909 9.876009 6.124089 45 H 2.551913 3.918850 3.530738 8.121786 4.475410 46 H 2.763979 4.793449 4.183915 8.566043 5.079270 47 H 2.689682 4.480795 4.392780 9.428156 5.578143 48 H 3.434282 5.703979 5.399762 10.234443 6.521949 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426821 1.400862 0.000000 25 C 2.414528 2.788911 2.410298 1.385655 0.000000 26 C 8.032261 9.073208 9.026370 7.917261 6.706572 27 C 8.697566 9.605111 9.358695 8.136134 7.051318 28 C 10.080359 10.988222 10.717690 9.473446 8.413011 29 C 10.841536 11.849052 11.704909 10.515430 9.373677 30 C 10.323892 11.431280 11.449936 10.355101 9.124453 31 C 8.970094 10.101236 10.181092 9.138477 7.876126 32 H 7.917255 8.365103 8.089091 7.319462 6.812119 33 H 9.096756 10.059826 10.113528 9.206188 8.149321 34 H 5.106754 6.000220 5.844640 4.726407 3.533575 35 H 6.800757 8.070080 8.397958 7.541051 6.166343 36 H 2.928513 4.248980 5.272023 5.286254 4.290067 37 H 1.085087 2.132820 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158354 3.409018 3.873519 39 H 3.873716 3.409324 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394009 2.142933 1.084233 41 H 8.249614 9.042511 8.664810 7.390211 6.406704 42 H 11.918948 12.915473 12.742527 11.532530 10.412688 43 H 11.054226 12.213823 12.315569 11.266704 10.003440 44 H 7.090888 8.248177 8.557978 7.779313 6.543220 45 H 5.418991 6.518638 6.814168 6.092878 4.902387 46 H 6.434515 7.421074 7.300059 6.144449 4.914859 47 H 6.773539 7.929192 8.084595 7.121590 5.810553 48 H 7.826554 8.928638 8.928153 7.816280 6.534877 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395956 2.380279 2.723385 2.395500 1.384939 32 H 5.626326 5.611825 6.434453 7.199669 7.211734 33 H 3.139079 3.651103 4.059724 4.058427 3.592999 34 H 3.193685 3.609096 4.993778 5.875526 5.632160 35 H 2.761127 4.038797 4.995883 5.052050 4.099011 36 H 7.294961 8.307921 9.595263 10.023950 9.208586 37 H 8.336553 9.142966 10.512605 11.160021 10.517959 38 H 10.052545 10.629941 12.015199 12.846593 12.382725 39 H 8.139584 8.173553 9.456768 10.591352 10.572967 40 H 5.885268 6.113544 7.452910 8.462766 8.305565 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411440 3.870182 3.380227 2.164331 1.084430 44 H 2.738362 3.986807 4.924684 4.980567 4.046572 45 H 3.459715 4.486825 5.711446 6.134234 5.429871 46 H 3.321290 3.651944 4.734077 5.439955 5.222885 47 H 4.004645 4.723695 5.636628 5.958195 5.404402 48 H 2.663038 3.187347 3.924798 4.234171 3.847349 31 32 33 34 35 31 C 0.000000 32 H 6.474753 0.000000 33 H 3.096633 4.161173 0.000000 34 H 4.431781 5.006258 4.955040 0.000000 35 H 2.827930 7.117712 4.774114 3.479570 0.000000 36 H 7.848882 8.734544 8.544542 5.221372 5.204330 37 H 9.140961 8.379689 9.278503 5.636678 6.814513 38 H 11.036729 9.124295 10.903879 7.024786 8.939328 39 H 9.433576 7.367186 9.477041 5.013427 8.079074 40 H 7.116470 6.442403 7.555903 2.745132 5.623859 41 H 3.368759 5.269183 4.209880 3.169421 4.519594 42 H 3.389588 7.981394 4.825443 6.929591 6.059130 43 H 2.135596 8.002048 4.102809 6.553201 4.570975 44 H 2.802974 5.152987 2.684248 3.639717 2.561262 45 H 4.102919 4.594119 3.789916 2.552692 3.023433 46 H 4.246932 7.399140 6.235493 2.645297 3.062039 47 H 4.425972 8.583120 6.822661 3.878726 2.513590 48 H 3.064510 7.871972 5.722022 3.742024 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306222 0.000000 38 H 4.708669 2.457352 0.000000 39 H 6.300855 4.958543 4.304358 0.000000 40 H 4.762391 4.299320 4.957737 2.473260 0.000000 41 H 8.205808 8.805926 10.089088 7.325647 5.423821 42 H 11.086978 12.243201 13.918283 11.567050 9.481665 43 H 9.720083 11.164975 13.133972 11.536904 9.226412 44 H 6.026952 7.105353 9.057758 8.292700 6.097763 45 H 4.824259 5.524366 7.339454 6.662741 4.587120 46 H 5.804902 6.869972 8.446131 6.371991 4.036515 47 H 5.371489 6.958548 8.857928 7.541277 5.154912 48 H 6.700658 8.106384 9.918049 8.081859 5.697041 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953017 2.522812 0.000000 44 H 4.472758 5.980393 4.525140 0.000000 45 H 4.562843 7.193157 6.080591 1.772827 0.000000 46 H 3.490849 6.395495 6.058332 4.762408 4.401568 47 H 4.892009 6.872570 5.984577 4.908076 4.821359 48 H 3.550088 5.131423 4.545185 4.413757 4.734833 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305668 0.0724291 0.0656208 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9869082961 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= -0.000022 -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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 365. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 1614 1398. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 365. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2415 590. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 A.U. after 4 cycles NFock= 4 Conv=0.24D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000004 -0.000000005 2 9 0.000000187 0.000000702 0.000000399 3 9 0.000000101 0.000000861 0.000000183 4 8 0.000000018 0.000000111 -0.000000120 5 7 0.000000011 0.000000011 0.000000524 6 7 0.000000316 -0.000000297 0.000000511 7 7 0.000000295 -0.000000059 0.000000808 8 7 -0.000000035 -0.000000156 -0.000000241 9 7 -0.000000413 -0.000001507 -0.000000774 10 6 0.000000282 -0.000000221 0.000000550 11 6 0.000000435 0.000000131 0.000000707 12 6 0.000000298 0.000000053 0.000000293 13 6 0.000000134 0.000000370 0.000000177 14 6 0.000000016 0.000000267 -0.000000064 15 6 -0.000000130 0.000000533 -0.000000248 16 6 -0.000000143 0.000000129 -0.000000238 17 6 -0.000000095 -0.000000210 -0.000000365 18 6 -0.000000277 -0.000000395 -0.000000005 19 6 -0.000000319 -0.000001344 -0.000000657 20 6 -0.000000228 -0.000000554 -0.000000387 21 6 -0.000000231 -0.000000793 -0.000000520 22 6 -0.000000278 -0.000001038 -0.000000509 23 6 -0.000000367 -0.000001044 -0.000000528 24 6 -0.000000326 -0.000000820 -0.000000676 25 6 -0.000000267 -0.000000589 -0.000000451 26 6 0.000000160 0.000000508 0.000000202 27 6 0.000000145 0.000000548 0.000000116 28 6 0.000000084 0.000000845 0.000000204 29 6 0.000000251 0.000000990 0.000000386 30 6 0.000000261 0.000000948 0.000000433 31 6 0.000000123 0.000000793 0.000000268 32 1 0.000000260 -0.000000437 0.000000642 33 1 0.000000353 0.000000343 0.000000777 34 1 -0.000000066 -0.000000050 -0.000000011 35 1 0.000000053 0.000000495 0.000000061 36 1 -0.000000095 -0.000000391 -0.000000337 37 1 -0.000000160 -0.000000804 -0.000000336 38 1 -0.000000272 -0.000001228 -0.000000509 39 1 -0.000000316 -0.000000857 -0.000000624 40 1 -0.000000231 -0.000000425 -0.000000480 41 1 0.000000030 0.000000432 0.000000064 42 1 0.000000251 0.000001184 0.000000448 43 1 0.000000288 0.000001111 0.000000542 44 1 0.000000221 0.000000224 0.000000446 45 1 0.000000089 -0.000000055 0.000000349 46 1 -0.000000135 0.000000417 -0.000000380 47 1 -0.000000161 0.000000554 -0.000000399 48 1 -0.000000066 0.000000719 -0.000000229 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001507 RMS 0.000000481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000125 RMS 0.000000037 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= 1.18D-11 DEPred=-9.20D-12 R=-1.29D+00 Trust test=-1.29D+00 RLast= 6.43D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 -1 0 0 -1 ITU= -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00208 0.00314 0.00342 0.00420 0.00693 Eigenvalues --- 0.00849 0.00956 0.01331 0.01483 0.01655 Eigenvalues --- 0.01805 0.01915 0.02037 0.02072 0.02078 Eigenvalues --- 0.02139 0.02150 0.02169 0.02184 0.02194 Eigenvalues --- 0.02203 0.02211 0.02219 0.02236 0.02242 Eigenvalues --- 0.02261 0.02269 0.02286 0.02295 0.02405 Eigenvalues --- 0.02449 0.02500 0.03199 0.04546 0.04780 Eigenvalues --- 0.04888 0.05064 0.05448 0.05546 0.05598 Eigenvalues --- 0.05845 0.05929 0.06537 0.06701 0.07449 Eigenvalues --- 0.07472 0.08510 0.08659 0.09840 0.12720 Eigenvalues --- 0.14921 0.15364 0.15819 0.15903 0.15961 Eigenvalues --- 0.15993 0.16001 0.16002 0.16010 0.16019 Eigenvalues --- 0.16028 0.16098 0.16137 0.16943 0.18126 Eigenvalues --- 0.19091 0.19489 0.20764 0.21668 0.22109 Eigenvalues --- 0.22191 0.22859 0.23070 0.23505 0.23795 Eigenvalues --- 0.24234 0.24562 0.24804 0.24900 0.25010 Eigenvalues --- 0.25114 0.25378 0.25755 0.26233 0.26706 Eigenvalues --- 0.27493 0.28591 0.29548 0.29970 0.30756 Eigenvalues --- 0.32719 0.33564 0.34462 0.34500 0.34552 Eigenvalues --- 0.34685 0.34731 0.34786 0.35066 0.35349 Eigenvalues --- 0.35419 0.35446 0.35482 0.35496 0.35556 Eigenvalues --- 0.35679 0.35915 0.35996 0.36440 0.37006 Eigenvalues --- 0.39749 0.40964 0.41539 0.42242 0.42531 Eigenvalues --- 0.42975 0.44035 0.45490 0.45689 0.46795 Eigenvalues --- 0.46915 0.46964 0.47452 0.47718 0.47839 Eigenvalues --- 0.48076 0.48761 0.49269 0.51544 0.51823 Eigenvalues --- 0.52971 0.54203 0.54352 0.56791 0.59576 Eigenvalues --- 0.62415 0.68012 1.26607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-2.60219160D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08477188D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001957 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 0.00000 0.00000 0.00000 0.00000 3.27903 R2 3.23777 -0.00000 0.00000 -0.00000 -0.00000 3.23777 R3 2.55707 0.00000 0.00000 0.00000 0.00000 2.55707 R4 2.53667 -0.00000 0.00000 0.00000 0.00000 2.53667 R5 2.64916 0.00000 0.00000 -0.00000 -0.00000 2.64916 R6 1.84578 0.00000 0.00000 0.00000 0.00000 1.84578 R7 2.54818 0.00000 0.00000 0.00000 0.00000 2.54818 R8 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R9 2.72919 -0.00000 0.00000 -0.00000 -0.00000 2.72919 R10 2.49586 0.00000 0.00000 -0.00000 -0.00000 2.49586 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49618 -0.00000 0.00000 -0.00000 -0.00000 2.49618 R13 2.46433 0.00000 0.00000 -0.00000 -0.00000 2.46433 R14 2.60306 0.00000 0.00000 0.00000 0.00000 2.60306 R15 2.19649 0.00000 0.00000 -0.00000 -0.00000 2.19649 R16 2.04433 -0.00000 0.00000 -0.00000 -0.00000 2.04433 R17 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R18 2.93360 -0.00000 0.00000 -0.00000 -0.00000 2.93360 R19 2.06229 0.00000 0.00000 0.00000 0.00000 2.06229 R20 2.06255 0.00000 0.00000 0.00000 0.00000 2.06255 R21 2.95554 0.00000 0.00000 0.00000 0.00000 2.95554 R22 2.87914 0.00000 0.00000 0.00000 0.00000 2.87914 R23 2.89676 -0.00000 0.00000 -0.00000 -0.00000 2.89676 R24 2.84058 0.00000 0.00000 -0.00000 -0.00000 2.84058 R25 2.06661 0.00000 0.00000 0.00000 0.00000 2.06661 R26 2.06442 0.00000 0.00000 0.00000 0.00000 2.06442 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59095 -0.00000 0.00000 -0.00000 -0.00000 2.59094 R30 2.04201 -0.00000 0.00000 -0.00000 -0.00000 2.04201 R31 2.77577 -0.00000 0.00000 -0.00000 -0.00000 2.77577 R32 2.70034 0.00000 0.00000 0.00000 0.00000 2.70034 R33 2.64985 -0.00000 0.00000 -0.00000 -0.00000 2.64985 R34 2.64868 -0.00000 0.00000 0.00000 0.00000 2.64868 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05052 -0.00000 0.00000 0.00000 0.00000 2.05052 R37 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64725 0.00000 0.00000 0.00000 0.00000 2.64725 R40 2.61851 -0.00000 0.00000 -0.00000 -0.00000 2.61851 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 2.63625 0.00000 0.00000 -0.00000 -0.00000 2.63625 R44 2.63798 0.00000 0.00000 0.00000 0.00000 2.63798 R45 2.61936 -0.00000 0.00000 0.00000 0.00000 2.61936 R46 2.04628 0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61876 -0.00000 0.00000 -0.00000 -0.00000 2.61876 R48 2.62818 -0.00000 0.00000 0.00000 0.00000 2.62818 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61715 -0.00000 0.00000 -0.00000 -0.00000 2.61715 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56465 0.00000 0.00000 0.00000 0.00000 1.56465 A2 1.85758 -0.00000 0.00000 0.00000 0.00000 1.85758 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.11036 0.00000 0.00000 0.00000 0.00000 2.11036 A5 2.25826 -0.00000 0.00000 -0.00000 -0.00000 2.25826 A6 1.78747 -0.00000 0.00000 -0.00000 -0.00000 1.78747 A7 1.78454 0.00000 0.00000 -0.00000 -0.00000 1.78454 A8 1.96018 0.00000 0.00000 -0.00000 -0.00000 1.96018 A9 2.01053 0.00000 0.00000 0.00000 0.00000 2.01053 A10 2.12142 -0.00000 0.00000 -0.00000 -0.00000 2.12142 A11 2.15121 -0.00000 0.00000 -0.00000 -0.00000 2.15121 A12 1.92827 0.00000 0.00000 0.00000 0.00000 1.92827 A13 2.14580 -0.00000 0.00000 -0.00000 -0.00000 2.14580 A14 2.20906 -0.00000 0.00000 -0.00000 -0.00000 2.20906 A15 1.96613 0.00000 0.00000 0.00000 0.00000 1.96613 A16 1.90001 -0.00000 0.00000 -0.00000 -0.00000 1.90001 A17 1.85811 -0.00000 0.00000 0.00000 0.00000 1.85811 A18 1.92877 -0.00000 0.00000 -0.00000 -0.00000 1.92877 A19 1.91261 -0.00000 0.00000 0.00000 0.00000 1.91261 A20 1.89580 0.00000 0.00000 -0.00000 -0.00000 1.89580 A21 1.91772 0.00000 0.00000 0.00000 0.00000 1.91772 A22 1.92664 0.00000 0.00000 -0.00000 -0.00000 1.92664 A23 1.87161 -0.00000 0.00000 -0.00000 -0.00000 1.87161 A24 1.90814 -0.00000 0.00000 -0.00000 -0.00000 1.90814 A25 1.91361 0.00000 0.00000 -0.00000 -0.00000 1.91361 A26 1.92589 0.00000 0.00000 0.00000 0.00000 1.92589 A27 1.94557 0.00000 0.00000 -0.00000 -0.00000 1.94557 A28 1.92735 -0.00000 0.00000 -0.00000 -0.00000 1.92735 A29 1.88481 -0.00000 0.00000 -0.00000 -0.00000 1.88481 A30 1.91094 0.00000 0.00000 0.00000 0.00000 1.91094 A31 1.90346 0.00000 0.00000 0.00000 0.00000 1.90346 A32 1.89059 -0.00000 0.00000 0.00000 0.00000 1.89059 A33 1.92333 -0.00000 0.00000 -0.00000 -0.00000 1.92333 A34 1.92668 0.00000 0.00000 0.00000 0.00000 1.92668 A35 1.93064 -0.00000 0.00000 -0.00000 -0.00000 1.93064 A36 1.89681 0.00000 0.00000 0.00000 0.00000 1.89681 A37 1.89567 0.00000 0.00000 -0.00000 -0.00000 1.89567 A38 1.88984 -0.00000 0.00000 0.00000 0.00000 1.88984 A39 1.98237 -0.00000 0.00000 -0.00000 -0.00000 1.98237 A40 2.14282 0.00000 0.00000 0.00000 0.00000 2.14282 A41 2.15772 0.00000 0.00000 -0.00000 -0.00000 2.15772 A42 1.92753 0.00000 0.00000 0.00000 0.00000 1.92753 A43 2.10674 0.00000 0.00000 0.00000 0.00000 2.10674 A44 2.24865 -0.00000 0.00000 -0.00000 -0.00000 2.24865 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08828 -0.00000 0.00000 -0.00000 -0.00000 2.08828 A47 2.20485 0.00000 0.00000 0.00000 0.00000 2.20485 A48 2.11523 -0.00000 0.00000 -0.00000 -0.00000 2.11523 A49 2.09293 -0.00000 0.00000 -0.00000 -0.00000 2.09293 A50 2.07503 0.00000 0.00000 0.00000 0.00000 2.07503 A51 2.10856 0.00000 0.00000 -0.00000 -0.00000 2.10856 A52 2.09844 -0.00000 0.00000 -0.00000 -0.00000 2.09844 A53 2.07604 -0.00000 0.00000 0.00000 0.00000 2.07604 A54 2.09029 0.00000 0.00000 -0.00000 -0.00000 2.09029 A55 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A56 2.09297 -0.00000 0.00000 -0.00000 -0.00000 2.09297 A57 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A58 2.09562 -0.00000 0.00000 -0.00000 -0.00000 2.09562 A59 2.09378 -0.00000 0.00000 0.00000 0.00000 2.09378 A60 2.09023 -0.00000 0.00000 0.00000 0.00000 2.09023 A61 2.09301 -0.00000 0.00000 -0.00000 -0.00000 2.09301 A62 2.09994 0.00000 0.00000 0.00000 0.00000 2.09994 A63 2.10844 0.00000 0.00000 -0.00000 -0.00000 2.10844 A64 2.08255 0.00000 0.00000 -0.00000 -0.00000 2.08255 A65 2.09216 -0.00000 0.00000 0.00000 0.00000 2.09216 A66 2.09985 -0.00000 0.00000 -0.00000 -0.00000 2.09985 A67 2.14042 0.00000 0.00000 0.00000 0.00000 2.14042 A68 2.04281 -0.00000 0.00000 -0.00000 -0.00000 2.04281 A69 2.09460 -0.00000 0.00000 -0.00000 -0.00000 2.09460 A70 2.08652 -0.00000 0.00000 -0.00000 -0.00000 2.08652 A71 2.10207 0.00000 0.00000 0.00000 0.00000 2.10207 A72 2.07032 -0.00000 0.00000 -0.00000 -0.00000 2.07032 A73 2.07626 -0.00000 0.00000 -0.00000 -0.00000 2.07625 A74 2.13661 0.00000 0.00000 0.00000 0.00000 2.13661 A75 2.06268 0.00000 0.00000 -0.00000 -0.00000 2.06268 A76 2.10028 -0.00000 0.00000 -0.00000 -0.00000 2.10028 A77 2.12022 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0.00000 0.00000 0.00106 D121 3.13842 -0.00000 0.00000 -0.00000 -0.00000 3.13842 D122 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D123 -0.00389 0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14058 0.00000 0.00000 0.00000 0.00000 3.14058 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 0.000020 0.000004 NO Predicted change in Energy=-9.218258D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963930 7.975234 6.692537 2 9 0 -2.001262 10.812194 2.800646 3 9 0 2.380793 9.369815 -0.041608 4 8 0 1.081694 8.427954 4.472777 5 7 0 1.113060 11.199951 5.092891 6 7 0 2.115476 10.928000 5.952826 7 7 0 2.702488 12.609295 4.559578 8 7 0 -0.488442 7.381186 6.490047 9 7 0 3.763521 4.213867 11.973990 10 6 0 3.041952 11.797872 5.593176 11 6 0 1.480423 12.199218 4.271086 12 6 0 -0.110829 10.433497 5.113689 13 6 0 -0.055747 9.193709 4.181044 14 6 0 -1.351871 8.340592 4.376921 15 6 0 -1.362349 7.116075 3.454838 16 6 0 -1.474215 7.892839 5.806629 17 6 0 -2.183561 7.277738 8.049043 18 6 0 -0.863941 7.032997 7.768803 19 6 0 2.979740 4.694533 11.262892 20 6 0 0.123597 6.439555 8.679948 21 6 0 -0.114769 6.363662 10.059695 22 6 0 0.815698 5.790173 10.909670 23 6 0 2.015253 5.284744 10.389202 24 6 0 2.268872 5.362423 9.013680 25 6 0 1.328758 5.935254 8.172199 26 6 0 0.065415 9.648017 2.731833 27 6 0 1.181928 9.294130 1.974005 28 6 0 1.294468 9.726224 0.661789 29 6 0 0.328220 10.510803 0.052516 30 6 0 -0.790361 10.871021 0.796339 31 6 0 -0.900856 10.438656 2.107410 32 1 0 3.995476 11.851798 6.101310 33 1 0 0.834185 12.593236 3.499029 34 1 0 0.907117 7.988419 5.327388 35 1 0 -2.211777 8.973381 4.140053 36 1 0 -2.733603 7.070142 8.955698 37 1 0 -1.028468 6.771475 10.479523 38 1 0 0.624289 5.738294 11.976023 39 1 0 3.197548 4.971604 8.611797 40 1 0 1.519897 5.989476 7.106325 41 1 0 1.956954 8.682332 2.418512 42 1 0 0.450737 10.829930 -0.976323 43 1 0 -1.578963 11.482783 0.372262 44 1 0 -0.940223 11.085495 4.834445 45 1 0 -0.254946 10.108838 6.145723 46 1 0 -0.479319 6.499204 3.636940 47 1 0 -2.254899 6.511466 3.634824 48 1 0 -1.362590 7.423913 2.406343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911404 0.000000 3 F 8.709743 5.418604 0.000000 4 O 4.636741 4.240901 4.791078 0.000000 5 N 5.438705 3.886353 5.596394 2.840685 0.000000 6 N 5.921687 5.186250 6.199320 3.083744 1.348438 7 N 7.624457 5.333731 5.636367 4.485323 2.190196 8 N 2.553808 5.260429 7.406056 2.762323 4.370333 9 N 9.343459 12.685460 13.148017 9.012154 10.157748 10 C 7.203595 5.848401 6.171173 4.056384 2.080486 11 C 6.592249 4.025936 5.235983 3.797643 1.344936 12 C 4.083627 3.011198 5.823803 2.419728 1.444225 13 C 4.031105 2.882711 4.878374 1.401878 2.494510 14 C 2.845048 3.002527 5.874987 2.437019 3.842451 15 C 3.712938 3.807554 5.596034 2.954755 5.048654 16 C 1.735187 4.223310 7.158520 2.932265 4.259155 17 C 1.713355 6.330188 9.522014 4.977406 5.915259 18 C 2.540889 6.344952 8.774482 4.073719 5.332217 19 C 8.184030 11.569173 12.247804 7.977886 9.158267 20 C 3.980067 7.628970 9.473483 4.750996 6.042133 21 C 4.696024 8.720212 10.830564 6.075070 7.040340 22 C 6.069950 9.945463 11.627289 6.961482 7.949153 23 C 6.759905 10.211330 11.208176 6.764272 7.990902 24 C 6.292591 9.302464 9.903028 5.605949 7.126375 25 C 4.977760 7.982930 8.964910 4.467697 6.102925 26 C 5.259497 2.373014 3.623582 2.356324 3.013412 27 C 6.418113 3.622230 2.346423 2.646539 3.655729 28 C 7.587480 4.076257 1.342347 4.031676 4.673270 29 C 7.833086 3.615181 2.350270 4.944157 5.147454 30 C 6.919187 2.342432 3.607214 4.794723 4.710793 31 C 5.598939 1.353145 4.065700 3.683530 3.680832 32 H 7.988156 6.923585 6.819303 4.781731 3.122521 33 H 6.778651 3.420469 5.031754 4.284743 2.135278 34 H 4.104730 4.776693 5.736383 0.976743 3.226660 35 H 2.842043 2.284636 6.223756 3.354869 4.113399 36 H 2.448293 7.240438 10.601748 6.041252 6.839109 37 H 4.419990 8.731488 11.360837 6.578579 7.294747 38 H 6.767159 10.808586 12.676621 7.983871 8.800346 39 H 7.118228 9.742155 9.741291 5.792640 7.451181 40 H 4.921297 7.361796 7.953665 3.615767 5.600757 41 H 6.556095 4.511077 2.589298 2.247397 3.768669 42 H 8.866829 4.503122 2.594367 5.988346 6.116449 43 H 7.359818 2.554423 4.507282 5.764140 5.441629 44 H 4.149894 2.310159 6.143988 3.358791 2.072646 45 H 3.491399 3.838473 6.765822 2.722265 2.042161 46 H 4.205785 4.649470 5.472875 2.618294 5.172280 47 H 3.463373 4.388216 6.570840 3.938013 5.954074 48 H 4.608655 3.470421 4.877695 3.354515 5.254031 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432706 6.421983 0.000000 9 N 9.167882 11.250890 7.627892 0.000000 10 C 1.320751 1.357191 5.724960 9.937434 0.000000 11 C 2.201712 1.320922 5.658060 11.327537 2.085035 12 C 2.430045 3.599429 3.369504 10.037835 3.468639 13 C 3.295631 4.406515 2.967146 10.005780 4.286201 14 C 4.604417 5.890078 2.476140 10.045524 5.721691 15 C 5.732887 6.922342 3.169620 10.357283 6.774185 16 C 4.703133 6.422223 1.304069 8.888479 5.974162 17 C 6.016665 8.029654 2.305341 7.756307 7.332727 18 C 5.229316 7.356198 1.377481 6.858899 6.534018 19 C 8.234067 10.375680 6.482780 1.162331 9.088837 20 C 5.617020 7.854541 2.461083 5.390125 6.837873 21 C 6.532499 8.786135 3.730600 4.829832 7.710079 22 C 7.256514 9.507054 4.874954 3.508159 8.325489 23 C 7.178984 9.386472 5.085958 2.591289 8.153331 24 C 6.353582 8.517289 4.248166 3.509500 7.328881 25 C 5.520150 7.712392 2.867503 4.831652 6.629984 26 C 4.026898 4.366232 4.423737 11.341228 4.654990 27 C 4.401371 4.470751 5.181131 11.509709 4.777741 28 C 5.487567 5.048503 6.530433 12.823736 5.627077 29 C 6.179158 5.509485 7.204390 13.913096 6.302364 30 C 5.919164 5.420661 6.684939 13.783883 6.209293 31 C 4.911715 4.869178 5.359638 12.563989 5.435418 32 H 2.099964 2.150013 6.343738 9.637436 1.081812 33 H 3.230455 2.148390 6.153128 12.272726 3.145201 34 H 3.239204 5.016512 1.915226 8.159878 4.374940 35 H 5.082500 6.127469 3.320758 10.942017 6.139298 36 H 6.885774 8.919595 3.349169 7.712394 8.186270 37 H 6.903048 9.112954 4.071768 5.633644 8.106132 38 H 8.089227 10.321494 5.833799 3.489794 9.127120 39 H 6.612084 8.660248 4.888194 3.492683 7.465535 40 H 5.106300 7.190720 2.519937 5.646308 6.192232 41 H 4.190409 4.534427 4.924463 10.702244 4.578460 42 H 7.126997 6.235601 8.277836 14.915007 7.128087 43 H 6.715606 6.093724 7.445779 14.696237 6.979261 44 H 3.257741 3.958139 4.082527 10.968937 4.115929 45 H 2.515381 4.185040 2.759196 9.212353 3.745355 46 H 5.631210 6.950422 2.986334 9.629687 6.655981 47 H 6.631673 7.912925 3.468296 10.537649 7.735493 48 H 6.078907 6.931772 4.176433 11.319067 6.977636 11 12 13 14 15 11 C 0.000000 12 C 2.521871 0.000000 13 C 3.376538 1.552397 0.000000 14 C 4.787701 2.542295 1.564006 0.000000 15 C 5.880983 3.914509 2.559521 1.532902 0.000000 16 C 5.443590 2.965456 2.519294 1.503169 2.479273 17 C 7.205463 4.782399 4.812479 3.912269 4.669822 18 C 6.664826 4.379522 4.265427 3.667799 4.343456 19 C 10.365982 8.961028 8.922406 8.914774 9.256528 20 C 7.379210 5.359546 5.278035 4.930212 5.474257 21 C 8.372953 6.405197 6.524660 6.142687 6.763632 22 C 9.251406 7.484137 7.590644 7.340286 7.878859 23 C 9.248098 7.672087 7.623008 7.538120 7.927633 24 C 8.357967 6.825592 6.590673 6.593846 6.867444 25 C 7.380984 5.626819 5.335138 5.232166 5.557868 26 C 3.298511 2.514215 1.523577 2.534634 2.995326 27 C 3.715538 3.581480 2.532380 3.619859 3.661985 28 C 4.379190 4.721706 3.806811 4.767105 4.655393 29 C 4.687712 5.080768 4.350507 5.121816 5.094899 30 C 4.358261 4.392346 3.848281 4.420287 4.636206 31 C 3.667637 3.108357 2.562043 3.123455 3.614981 32 H 3.129842 4.455190 5.212031 6.625422 7.624774 33 H 1.081178 2.857385 3.579652 4.861534 5.901356 34 H 4.378959 2.657120 1.921961 2.475972 3.068860 35 H 4.904644 2.737497 2.167646 1.093602 2.154212 36 H 8.124717 5.740395 5.871778 4.948579 5.669384 37 H 8.619722 6.560841 6.817935 6.309395 7.041052 38 H 10.091707 8.347273 8.553598 8.271851 8.857517 39 H 8.603992 7.281099 6.931209 7.069757 7.210107 40 H 6.826495 5.136068 4.615954 4.607000 4.786432 41 H 4.003448 3.821817 2.723782 3.860113 3.813779 42 H 5.520010 6.128684 5.434352 6.172797 6.059306 43 H 5.007391 5.073219 4.697539 5.095315 5.349518 44 H 2.723468 1.091316 2.188169 2.813054 4.223482 45 H 3.300827 1.091453 2.176489 2.731044 4.174187 46 H 6.060766 4.218440 2.781334 2.167862 1.092443 47 H 6.834323 4.708121 3.511275 2.170684 1.092973 48 H 5.862041 4.237242 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735481 6.607681 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719645 3.026245 2.501490 3.716134 1.402242 22 C 5.975444 4.403588 3.772379 2.451178 2.423296 23 C 6.322856 5.203691 4.267625 1.428957 2.798838 24 C 5.540657 4.941974 3.762319 2.451604 2.423591 25 C 4.157490 3.762156 2.485095 3.717191 1.401621 26 C 3.860761 6.240900 5.750921 10.286362 6.758526 27 C 4.869057 7.231766 6.548129 10.520068 7.364667 28 C 6.123421 8.524277 7.900750 11.855017 8.744370 29 C 6.573608 8.983663 8.547366 12.904731 9.541986 30 C 5.868580 8.213063 7.959341 12.724441 9.089802 31 C 4.527047 6.851259 6.606910 11.483764 7.761480 32 H 6.758529 7.930712 7.043814 8.882572 7.136750 33 H 5.722539 7.619969 7.213242 11.281421 8.075558 34 H 2.430956 4.179086 3.163856 7.097581 3.775253 35 H 2.118737 4.261010 4.330079 9.797715 5.699552 36 H 3.489918 1.080586 2.214890 6.603707 2.938924 37 H 4.826187 2.738206 2.728271 4.581821 2.162382 38 H 6.863469 5.067059 4.646696 2.673227 3.406842 39 H 6.182875 5.881435 4.632026 2.674418 3.407154 40 H 3.778453 4.032857 2.685236 4.591847 2.151397 41 H 4.886262 7.128788 6.269240 9.755597 6.899045 42 H 7.638088 10.050613 9.624049 13.922547 10.612539 43 H 6.513910 8.773877 8.661448 13.618661 9.866636 44 H 3.379844 5.136005 5.003900 9.876002 6.124080 45 H 2.551912 3.918840 3.530731 8.121779 4.475402 46 H 2.763979 4.793454 4.183917 8.566042 5.079271 47 H 2.689683 4.480803 4.392783 9.428155 5.578144 48 H 3.434282 5.703983 5.399763 10.234441 6.521949 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426822 1.400862 0.000000 25 C 2.414528 2.788912 2.410298 1.385655 0.000000 26 C 8.032248 9.073197 9.026367 7.917268 6.706581 27 C 8.697554 9.605100 9.358693 8.136141 7.051328 28 C 10.080348 10.988212 10.717688 9.473453 8.413020 29 C 10.841524 11.849041 11.704906 10.515437 9.373686 30 C 10.323879 11.431269 11.449933 10.355108 9.124461 31 C 8.970081 10.101225 10.181089 9.138484 7.876134 32 H 7.917232 8.365083 8.089097 7.319498 6.812156 33 H 9.096727 10.059801 10.113528 9.206213 8.149346 34 H 5.106742 6.000210 5.844637 4.726413 3.533585 35 H 6.800753 8.070076 8.397957 7.541052 6.166345 36 H 2.928518 4.248984 5.272021 5.286248 4.290061 37 H 1.085087 2.132821 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158353 3.409018 3.873519 39 H 3.873716 3.409324 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394010 2.142933 1.084233 41 H 8.249603 9.042500 8.664808 7.390218 6.406714 42 H 11.918936 12.915463 12.742525 11.532537 10.412696 43 H 11.054214 12.213811 12.315566 11.266710 10.003447 44 H 7.090862 8.248154 8.557971 7.779322 6.543230 45 H 5.418964 6.518614 6.814161 6.092888 4.902400 46 H 6.434520 7.421078 7.300057 6.144442 4.914851 47 H 6.773550 7.929201 8.084594 7.121580 5.810542 48 H 7.826556 8.928640 8.928152 7.816275 6.534872 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395957 2.380279 2.723385 2.395500 1.384939 32 H 5.626314 5.611806 6.434431 7.199649 7.211719 33 H 3.139094 3.651127 4.059747 4.058445 3.593008 34 H 3.193686 3.609097 4.993778 5.875527 5.632161 35 H 2.761126 4.038796 4.995883 5.052050 4.099010 36 H 7.294960 8.307921 9.595263 10.023949 9.208584 37 H 8.336532 9.142946 10.512586 11.160002 10.517938 38 H 10.052528 10.629925 12.015183 12.846576 12.382709 39 H 8.139599 8.173569 9.456783 10.591367 10.572981 40 H 5.885288 6.113565 7.452929 8.462784 8.305583 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411441 3.870182 3.380227 2.164331 1.084430 44 H 2.738362 3.986807 4.924684 4.980568 4.046573 45 H 3.459716 4.486824 5.711446 6.134234 5.429872 46 H 3.321291 3.651945 4.734079 5.439958 5.222887 47 H 4.004647 4.723697 5.636631 5.958198 5.404404 48 H 2.663039 3.187350 3.924801 4.234174 3.847351 31 32 33 34 35 31 C 0.000000 32 H 6.474742 0.000000 33 H 3.096641 4.161173 0.000000 34 H 4.431781 5.006258 4.955053 0.000000 35 H 2.827929 7.117711 4.774112 3.479570 0.000000 36 H 7.848880 8.734545 8.544525 5.221370 5.204331 37 H 9.140940 8.379645 9.278452 5.636660 6.814506 38 H 11.036712 9.124259 10.903839 7.024771 8.939323 39 H 9.433590 7.367246 9.477085 5.013441 8.079078 40 H 7.116489 6.442466 7.555953 2.745158 5.623864 41 H 3.368759 5.269164 4.209905 3.169421 4.519594 42 H 3.389588 7.981371 4.825459 6.929591 6.059130 43 H 2.135596 8.002034 4.102812 6.553202 4.570974 44 H 2.802975 5.152989 2.684239 3.639716 2.561260 45 H 4.102921 4.594124 3.789912 2.552692 3.023436 46 H 4.246933 7.399134 6.235506 2.645294 3.062039 47 H 4.425974 8.583117 6.822668 3.878724 2.513591 48 H 3.064512 7.871964 5.722034 3.742023 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306237 0.000000 38 H 4.708675 2.457353 0.000000 39 H 6.300848 4.958543 4.304358 0.000000 40 H 4.762382 4.299319 4.957738 2.473261 0.000000 41 H 8.205808 8.805908 10.089072 7.325664 5.423844 42 H 11.086978 12.243182 13.918267 11.567065 9.481682 43 H 9.720081 11.164954 13.133955 11.536917 9.226428 44 H 6.026940 7.105312 9.057726 8.292719 6.097790 45 H 4.824248 5.524323 7.339421 6.662763 4.587152 46 H 5.804908 6.869980 8.446138 6.371979 4.036499 47 H 5.371497 6.958566 8.857942 7.541261 5.154889 48 H 6.700663 8.106389 9.918053 8.081852 5.697032 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953018 2.522813 0.000000 44 H 4.472757 5.980393 4.525142 0.000000 45 H 4.562842 7.193157 6.080593 1.772827 0.000000 46 H 3.490851 6.395497 6.058333 4.762405 4.401567 47 H 4.892011 6.872574 5.984579 4.908075 4.821360 48 H 3.550090 5.131426 4.545188 4.413757 4.734834 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305668 0.0724292 0.0656209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9870628050 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= 0.000023 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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2770. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2414 615. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2429. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2425 565. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 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 -0.000000029 0.000000082 -0.000000209 2 9 0.000000232 0.000000693 0.000000423 3 9 0.000000117 0.000000841 0.000000176 4 8 -0.000000013 0.000000121 0.000000077 5 7 0.000000377 -0.000000002 0.000000453 6 7 0.000000153 -0.000000226 0.000000486 7 7 0.000000357 -0.000000072 0.000000771 8 7 -0.000000088 -0.000000108 -0.000000199 9 7 -0.000000380 -0.000001534 -0.000000735 10 6 0.000000285 -0.000000239 0.000000658 11 6 0.000000305 0.000000183 0.000000659 12 6 0.000000033 0.000000127 0.000000396 13 6 0.000000018 0.000000164 0.000000099 14 6 -0.000000016 0.000000419 -0.000000042 15 6 -0.000000087 0.000000508 -0.000000302 16 6 -0.000000057 0.000000095 -0.000000087 17 6 -0.000000160 -0.000000307 -0.000000175 18 6 -0.000000115 -0.000000270 -0.000000467 19 6 -0.000000638 -0.000001142 -0.000000924 20 6 -0.000000181 -0.000000600 -0.000000401 21 6 -0.000000190 -0.000000861 -0.000000249 22 6 -0.000000158 -0.000001128 -0.000000544 23 6 -0.000000210 -0.000001114 -0.000000585 24 6 -0.000000274 -0.000000851 -0.000000336 25 6 -0.000000171 -0.000000614 -0.000000479 26 6 0.000000078 0.000000552 0.000000227 27 6 0.000000076 0.000000595 0.000000157 28 6 0.000000185 0.000000794 0.000000237 29 6 0.000000179 0.000001014 0.000000371 30 6 0.000000233 0.000000976 0.000000410 31 6 0.000000232 0.000000696 0.000000396 32 1 0.000000283 -0.000000436 0.000000655 33 1 0.000000371 0.000000294 0.000000756 34 1 -0.000000029 0.000000009 -0.000000178 35 1 0.000000041 0.000000443 0.000000068 36 1 -0.000000190 -0.000000381 -0.000000278 37 1 -0.000000226 -0.000000831 -0.000000341 38 1 -0.000000317 -0.000001244 -0.000000558 39 1 -0.000000366 -0.000000790 -0.000000658 40 1 -0.000000227 -0.000000384 -0.000000469 41 1 0.000000046 0.000000420 0.000000029 42 1 0.000000243 0.000001190 0.000000422 43 1 0.000000300 0.000001109 0.000000535 44 1 0.000000223 0.000000233 0.000000480 45 1 0.000000161 -0.000000103 0.000000258 46 1 -0.000000172 0.000000399 -0.000000383 47 1 -0.000000157 0.000000570 -0.000000389 48 1 -0.000000074 0.000000712 -0.000000210 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001534 RMS 0.000000481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000325 RMS 0.000000044 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= 7.28D-12 DEPred=-9.22D-12 R=-7.89D-01 Trust test=-7.89D-01 RLast= 6.53D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 -1 0 0 ITU= -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00208 0.00314 0.00342 0.00420 0.00693 Eigenvalues --- 0.00849 0.00956 0.01331 0.01483 0.01655 Eigenvalues --- 0.01805 0.01915 0.02037 0.02072 0.02078 Eigenvalues --- 0.02139 0.02150 0.02169 0.02184 0.02194 Eigenvalues --- 0.02203 0.02211 0.02219 0.02236 0.02242 Eigenvalues --- 0.02261 0.02269 0.02286 0.02295 0.02405 Eigenvalues --- 0.02449 0.02500 0.03199 0.04546 0.04780 Eigenvalues --- 0.04888 0.05064 0.05448 0.05546 0.05598 Eigenvalues --- 0.05845 0.05929 0.06537 0.06701 0.07449 Eigenvalues --- 0.07472 0.08510 0.08659 0.09840 0.12720 Eigenvalues --- 0.14921 0.15364 0.15819 0.15903 0.15961 Eigenvalues --- 0.15993 0.16001 0.16002 0.16010 0.16019 Eigenvalues --- 0.16028 0.16098 0.16137 0.16943 0.18126 Eigenvalues --- 0.19091 0.19489 0.20764 0.21668 0.22109 Eigenvalues --- 0.22191 0.22859 0.23070 0.23505 0.23795 Eigenvalues --- 0.24234 0.24562 0.24804 0.24900 0.25010 Eigenvalues --- 0.25114 0.25378 0.25755 0.26233 0.26706 Eigenvalues --- 0.27493 0.28591 0.29548 0.29970 0.30756 Eigenvalues --- 0.32719 0.33564 0.34462 0.34500 0.34552 Eigenvalues --- 0.34685 0.34731 0.34786 0.35066 0.35349 Eigenvalues --- 0.35419 0.35446 0.35482 0.35496 0.35556 Eigenvalues --- 0.35679 0.35915 0.35996 0.36440 0.37006 Eigenvalues --- 0.39749 0.40964 0.41539 0.42242 0.42531 Eigenvalues --- 0.42975 0.44035 0.45490 0.45689 0.46795 Eigenvalues --- 0.46915 0.46964 0.47452 0.47718 0.47839 Eigenvalues --- 0.48076 0.48761 0.49269 0.51544 0.51823 Eigenvalues --- 0.52971 0.54203 0.54352 0.56791 0.59576 Eigenvalues --- 0.62415 0.68012 1.26607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-3.39371487D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08477192D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002240 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 -0.00000 0.00000 -0.00000 -0.00000 3.27903 R2 3.23777 0.00000 0.00000 0.00000 0.00000 3.23777 R3 2.55707 -0.00000 0.00000 -0.00000 -0.00000 2.55707 R4 2.53667 0.00000 0.00000 -0.00000 -0.00000 2.53667 R5 2.64916 -0.00000 0.00000 0.00000 0.00000 2.64916 R6 1.84578 -0.00000 0.00000 -0.00000 -0.00000 1.84578 R7 2.54818 -0.00000 0.00000 -0.00000 -0.00000 2.54818 R8 2.54156 0.00000 0.00000 -0.00000 -0.00000 2.54156 R9 2.72919 0.00000 0.00000 0.00000 0.00000 2.72919 R10 2.49586 -0.00000 0.00000 0.00000 0.00000 2.49586 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49618 0.00000 0.00000 0.00000 0.00000 2.49618 R13 2.46433 0.00000 0.00000 0.00000 0.00000 2.46433 R14 2.60306 -0.00000 0.00000 -0.00000 -0.00000 2.60306 R15 2.19649 0.00000 0.00000 0.00000 0.00000 2.19649 R16 2.04433 0.00000 0.00000 0.00000 0.00000 2.04433 R17 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R18 2.93360 0.00000 0.00000 0.00000 0.00000 2.93360 R19 2.06229 0.00000 0.00000 -0.00000 -0.00000 2.06229 R20 2.06255 -0.00000 0.00000 -0.00000 -0.00000 2.06255 R21 2.95554 -0.00000 0.00000 -0.00000 -0.00000 2.95554 R22 2.87914 -0.00000 0.00000 -0.00000 -0.00000 2.87914 R23 2.89676 0.00000 0.00000 0.00000 0.00000 2.89676 R24 2.84058 -0.00000 0.00000 0.00000 0.00000 2.84058 R25 2.06661 -0.00000 0.00000 0.00000 0.00000 2.06661 R26 2.06442 -0.00000 0.00000 0.00000 0.00000 2.06442 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06500 -0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59094 0.00000 0.00000 0.00000 0.00000 2.59095 R30 2.04201 0.00000 0.00000 -0.00000 -0.00000 2.04201 R31 2.77577 0.00000 0.00000 0.00000 0.00000 2.77577 R32 2.70034 -0.00000 0.00000 -0.00000 -0.00000 2.70034 R33 2.64985 0.00000 0.00000 0.00000 0.00000 2.64985 R34 2.64868 0.00000 0.00000 0.00000 0.00000 2.64868 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05052 0.00000 0.00000 -0.00000 -0.00000 2.05052 R37 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64725 -0.00000 0.00000 -0.00000 -0.00000 2.64725 R40 2.61851 -0.00000 0.00000 0.00000 0.00000 2.61851 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 2.63625 0.00000 0.00000 0.00000 0.00000 2.63625 R44 2.63798 -0.00000 0.00000 -0.00000 -0.00000 2.63798 R45 2.61936 -0.00000 0.00000 -0.00000 -0.00000 2.61936 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61876 0.00000 0.00000 0.00000 0.00000 2.61876 R48 2.62818 -0.00000 0.00000 -0.00000 -0.00000 2.62818 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61715 0.00000 0.00000 0.00000 0.00000 2.61715 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56465 0.00000 0.00000 0.00000 0.00000 1.56465 A2 1.85758 0.00000 0.00000 -0.00000 -0.00000 1.85758 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.11036 -0.00000 0.00000 -0.00000 -0.00000 2.11036 A5 2.25826 0.00000 0.00000 0.00000 0.00000 2.25826 A6 1.78747 0.00000 0.00000 0.00000 0.00000 1.78747 A7 1.78454 0.00000 0.00000 0.00000 0.00000 1.78454 A8 1.96018 -0.00000 0.00000 0.00000 0.00000 1.96018 A9 2.01053 -0.00000 0.00000 -0.00000 -0.00000 2.01053 A10 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A11 2.15121 0.00000 0.00000 0.00000 0.00000 2.15121 A12 1.92827 -0.00000 0.00000 -0.00000 -0.00000 1.92827 A13 2.14580 0.00000 0.00000 -0.00000 -0.00000 2.14580 A14 2.20906 0.00000 0.00000 0.00000 0.00000 2.20906 A15 1.96613 -0.00000 0.00000 -0.00000 -0.00000 1.96613 A16 1.90001 0.00000 0.00000 0.00000 0.00000 1.90001 A17 1.85811 0.00000 0.00000 -0.00000 -0.00000 1.85811 A18 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A19 1.91261 0.00000 0.00000 -0.00000 -0.00000 1.91261 A20 1.89580 -0.00000 0.00000 0.00000 0.00000 1.89580 A21 1.91772 -0.00000 0.00000 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D121 3.13842 0.00000 0.00000 0.00000 0.00000 3.13842 D122 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D123 -0.00389 -0.00000 0.00000 0.00000 0.00000 -0.00389 D124 3.14058 -0.00000 0.00000 -0.00000 -0.00000 3.14058 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 0.000022 0.000004 NO Predicted change in Energy=-1.190429D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963930 7.975236 6.692540 2 9 0 -2.001261 10.812199 2.800647 3 9 0 2.380782 9.369799 -0.041615 4 8 0 1.081694 8.427958 4.472778 5 7 0 1.113067 11.199952 5.092887 6 7 0 2.115475 10.928008 5.952834 7 7 0 2.702507 12.609282 4.559569 8 7 0 -0.488441 7.381195 6.490051 9 7 0 3.763521 4.213865 11.973991 10 6 0 3.041958 11.797871 5.593181 11 6 0 1.480443 12.199206 4.271072 12 6 0 -0.110826 10.433504 5.113686 13 6 0 -0.055747 9.193713 4.181044 14 6 0 -1.351872 8.340599 4.376925 15 6 0 -1.362356 7.116081 3.454844 16 6 0 -1.474214 7.892847 5.806634 17 6 0 -2.183562 7.277737 8.049045 18 6 0 -0.863940 7.033000 7.768806 19 6 0 2.979740 4.694532 11.262892 20 6 0 0.123598 6.439556 8.679950 21 6 0 -0.114786 6.363624 10.059693 22 6 0 0.815680 5.790135 10.909667 23 6 0 2.015253 5.284744 10.389203 24 6 0 2.268890 5.362461 9.013687 25 6 0 1.328776 5.935292 8.172207 26 6 0 0.065412 9.648016 2.731832 27 6 0 1.181923 9.294124 1.974001 28 6 0 1.294460 9.726214 0.661784 29 6 0 0.328213 10.510795 0.052512 30 6 0 -0.790365 10.871018 0.796336 31 6 0 -0.900857 10.438657 2.107409 32 1 0 3.995477 11.851800 6.101323 33 1 0 0.834213 12.593216 3.499003 34 1 0 0.907116 7.988424 5.327389 35 1 0 -2.211778 8.973389 4.140059 36 1 0 -2.733605 7.070140 8.955699 37 1 0 -1.028500 6.771406 10.479518 38 1 0 0.624257 5.738225 11.976016 39 1 0 3.197580 4.971671 8.611807 40 1 0 1.519929 5.989543 7.106337 41 1 0 1.956948 8.682324 2.418508 42 1 0 0.450728 10.829918 -0.976329 43 1 0 -1.578967 11.482781 0.372259 44 1 0 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6.330192 9.522013 4.977407 5.915268 18 C 2.540889 6.344955 8.774482 4.073721 5.332222 19 C 8.184031 11.569175 12.247806 7.977888 9.158271 20 C 3.980068 7.628973 9.473484 4.750998 6.042139 21 C 4.696023 8.720227 10.830575 6.075085 7.040373 22 C 6.069949 9.945476 11.627300 6.961495 7.949182 23 C 6.759906 10.211333 11.208178 6.764275 7.990907 24 C 6.292593 9.302457 9.903019 5.605940 7.126353 25 C 4.977762 7.982921 8.964899 4.467685 6.102900 26 C 5.259498 2.373014 3.623582 2.356324 3.013414 27 C 6.418112 3.622230 2.346423 2.646540 3.655731 28 C 7.587479 4.076257 1.342347 4.031676 4.673273 29 C 7.833086 3.615181 2.350270 4.944158 5.147457 30 C 6.919188 2.342432 3.607214 4.794723 4.710796 31 C 5.598941 1.353145 4.065700 3.683530 3.680834 32 H 7.988156 6.923590 6.819330 4.781735 3.122521 33 H 6.778666 3.420472 5.031726 4.284724 2.135277 34 H 4.104730 4.776692 5.736383 0.976743 3.226657 35 H 2.842042 2.284637 6.223756 3.354870 4.113399 36 H 2.448292 7.240442 10.601747 6.041255 6.839119 37 H 4.419988 8.731514 11.360858 6.578602 7.294802 38 H 6.767158 10.808606 12.676638 7.983889 8.800390 39 H 7.118230 9.742140 9.741273 5.792620 7.451139 40 H 4.921300 7.361777 7.953642 3.615737 5.600703 41 H 6.556094 4.511077 2.589297 2.247398 3.768671 42 H 8.866829 4.503122 2.594368 5.988346 6.116453 43 H 7.359819 2.554423 4.507282 5.764140 5.441632 44 H 4.149905 2.310157 6.143989 3.358791 2.072648 45 H 3.491407 3.838470 6.765823 2.722264 2.042161 46 H 4.205778 4.649470 5.472871 2.618298 5.172280 47 H 3.463363 4.388215 6.570836 3.938015 5.954073 48 H 4.608650 3.470420 4.877691 3.354518 5.254031 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432704 6.421978 0.000000 9 N 9.167884 11.250886 7.627893 0.000000 10 C 1.320751 1.357191 5.724956 9.937431 0.000000 11 C 2.201712 1.320922 5.658057 11.327537 2.085035 12 C 2.430045 3.599430 3.369506 10.037841 3.468639 13 C 3.295637 4.406513 2.967147 10.005784 4.286204 14 C 4.604419 5.890077 2.476141 10.045526 5.721691 15 C 5.732892 6.922340 3.169621 10.357284 6.774188 16 C 4.703131 6.422221 1.304069 8.888479 5.974160 17 C 6.016668 8.029662 2.305341 7.756307 7.332730 18 C 5.229317 7.356200 1.377481 6.858899 6.534018 19 C 8.234069 10.375677 6.482781 1.162331 9.088835 20 C 5.617022 7.854542 2.461083 5.390125 6.837873 21 C 6.532530 8.786168 3.730604 4.829831 7.710110 22 C 7.256542 9.507083 4.874957 3.508158 8.325517 23 C 7.178986 9.386469 5.085958 2.591288 8.153329 24 C 6.353556 8.517254 4.248164 3.509500 7.328847 25 C 5.520120 7.712356 2.867501 4.831651 6.629947 26 C 4.026908 4.366232 4.423737 11.341231 4.654999 27 C 4.401387 4.470751 5.181131 11.509712 4.777755 28 C 5.487585 5.048505 6.530433 12.823739 5.627094 29 C 6.179173 5.509491 7.204390 13.913099 6.302380 30 C 5.919174 5.420668 6.684939 13.783887 6.209305 31 C 4.911723 4.869182 5.359638 12.563992 5.435427 32 H 2.099964 2.150013 6.343733 9.637432 1.081812 33 H 3.230455 2.148390 6.153125 12.272725 3.145201 34 H 3.239208 5.016503 1.915226 8.159882 4.374938 35 H 5.082500 6.127471 3.320759 10.942018 6.139299 36 H 6.885777 8.919606 3.349169 7.712395 8.186275 37 H 6.903100 9.113013 4.071775 5.633643 8.106188 38 H 8.089271 10.321542 5.833803 3.489792 9.127167 39 H 6.612037 8.660186 4.888190 3.492684 7.465475 40 H 5.106240 7.190651 2.519931 5.646308 6.192164 41 H 4.190428 4.534424 4.924462 10.702247 4.578474 42 H 7.127012 6.235608 8.277836 14.915010 7.128104 43 H 6.715615 6.093733 7.445780 14.696241 6.979272 44 H 3.257738 3.958142 4.082531 10.968945 4.115929 45 H 2.515374 4.185040 2.759197 9.212361 3.745351 46 H 5.631218 6.950418 2.986336 9.629688 6.655986 47 H 6.631676 7.912922 3.468298 10.537649 7.735495 48 H 6.078914 6.931770 4.176434 11.319069 6.977641 11 12 13 14 15 11 C 0.000000 12 C 2.521872 0.000000 13 C 3.376533 1.552397 0.000000 14 C 4.787699 2.542295 1.564005 0.000000 15 C 5.880977 3.914509 2.559521 1.532902 0.000000 16 C 5.443591 2.965459 2.519294 1.503169 2.479273 17 C 7.205475 4.782409 4.812482 3.912268 4.669817 18 C 6.664831 4.379529 4.265430 3.667799 4.343454 19 C 10.365982 8.961034 8.922409 8.914775 9.256528 20 C 7.379214 5.359553 5.278039 4.930213 5.474256 21 C 8.372987 6.405226 6.524676 6.142692 6.763627 22 C 9.251435 7.484162 7.590658 7.340291 7.878855 23 C 9.248099 7.672094 7.623012 7.538121 7.927634 24 C 8.357938 6.825580 6.590665 6.593845 6.867450 25 C 7.380954 5.626804 5.335128 5.232164 5.557874 26 C 3.298505 2.514215 1.523577 2.534634 2.995324 27 C 3.715528 3.581481 2.532380 3.619857 3.661983 28 C 4.379182 4.721707 3.806811 4.767104 4.655390 29 C 4.687709 5.080769 4.350507 5.121815 5.094896 30 C 4.358261 4.392345 3.848281 4.420286 4.636204 31 C 3.667637 3.108356 2.562043 3.123454 3.614979 32 H 3.129842 4.455190 5.212036 6.625423 7.624780 33 H 1.081178 2.857386 3.579641 4.861529 5.901345 34 H 4.378949 2.657120 1.921960 2.475972 3.068861 35 H 4.904646 2.737496 2.167646 1.093602 2.154212 36 H 8.124731 5.740405 5.871781 4.948578 5.669377 37 H 8.619781 6.560888 6.817961 6.309404 7.041044 38 H 10.091754 8.347309 8.553618 8.271857 8.857510 39 H 8.603941 7.281072 6.931192 7.069753 7.210116 40 H 6.826434 5.136031 4.615929 4.606994 4.786445 41 H 4.003437 3.821819 2.723783 3.860112 3.813776 42 H 5.520007 6.128684 5.434352 6.172795 6.059303 43 H 5.007393 5.073218 4.697539 5.095314 5.349516 44 H 2.723474 1.091316 2.188170 2.813056 4.223483 45 H 3.300829 1.091452 2.176489 2.731042 4.174186 46 H 6.060759 4.218441 2.781335 2.167862 1.092443 47 H 6.834319 4.708121 3.511275 2.170683 1.092973 48 H 5.862035 4.237242 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735482 6.607681 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719648 3.026242 2.501491 3.716134 1.402242 22 C 5.975446 4.403586 3.772379 2.451177 2.423296 23 C 6.322857 5.203692 4.267626 1.428957 2.798839 24 C 5.540656 4.941977 3.762320 2.451604 2.423591 25 C 4.157488 3.762159 2.485095 3.717190 1.401621 26 C 3.860761 6.240902 5.750923 10.286365 6.758529 27 C 4.869056 7.231767 6.548129 10.520070 7.364669 28 C 6.123420 8.524277 7.900751 11.855020 8.744371 29 C 6.573607 8.983663 8.547367 12.904733 9.541988 30 C 5.868580 8.213065 7.959343 12.724444 9.089804 31 C 4.527047 6.851261 6.606912 11.483766 7.761483 32 H 6.758526 7.930712 7.043811 8.882567 7.136747 33 H 5.722540 7.619984 7.213248 11.281421 8.075563 34 H 2.430955 4.179087 3.163857 7.097584 3.775256 35 H 2.118737 4.261010 4.330079 9.797716 5.699552 36 H 3.489917 1.080586 2.214891 6.603709 2.938925 37 H 4.826193 2.738200 2.728272 4.581820 2.162382 38 H 6.863472 5.067055 4.646696 2.673226 3.406842 39 H 6.182873 5.881439 4.632027 2.674419 3.407154 40 H 3.778450 4.032863 2.685237 4.591846 2.151398 41 H 4.886260 7.128789 6.269240 9.755600 6.899046 42 H 7.638087 10.050614 9.624049 13.922550 10.612540 43 H 6.513910 8.773880 8.661450 13.618664 9.866639 44 H 3.379848 5.136017 5.003909 9.876010 6.124089 45 H 2.551913 3.918851 3.530739 8.121787 4.475411 46 H 2.763979 4.793448 4.183914 8.566042 5.079270 47 H 2.689682 4.480794 4.392780 9.428155 5.578142 48 H 3.434282 5.703978 5.399762 10.234442 6.521949 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426821 1.400862 0.000000 25 C 2.414527 2.788911 2.410298 1.385655 0.000000 26 C 8.032263 9.073210 9.026370 7.917260 6.706571 27 C 8.697568 9.605113 9.358696 8.136132 7.051317 28 C 10.080361 10.988224 10.717690 9.473444 8.413009 29 C 10.841538 11.849053 11.704909 10.515428 9.373676 30 C 10.323894 11.431282 11.449936 10.355100 9.124452 31 C 8.970096 10.101238 10.181092 9.138476 7.876125 32 H 7.917262 8.365110 8.089093 7.319460 6.812116 33 H 9.096761 10.059831 10.113529 9.206186 8.149318 34 H 5.106756 6.000222 5.844640 4.726405 3.533573 35 H 6.800758 8.070081 8.397958 7.541050 6.166342 36 H 2.928512 4.248980 5.272024 5.286255 4.290068 37 H 1.085087 2.132820 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158353 3.409018 3.873518 39 H 3.873716 3.409324 2.157556 1.084754 2.148078 40 H 3.396254 3.873119 3.394009 2.142933 1.084233 41 H 8.249615 9.042512 8.664810 7.390209 6.406703 42 H 11.918950 12.915475 12.742527 11.532529 10.412686 43 H 11.054228 12.213824 12.315569 11.266703 10.003439 44 H 7.090892 8.248180 8.557979 7.779312 6.543218 45 H 5.418995 6.518641 6.814169 6.092876 4.902384 46 H 6.434514 7.421073 7.300058 6.144449 4.914859 47 H 6.773537 7.929190 8.084594 7.121591 5.810554 48 H 7.826553 8.928637 8.928152 7.816280 6.534877 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395956 2.380279 2.723385 2.395500 1.384939 32 H 5.626326 5.611825 6.434454 7.199670 7.211734 33 H 3.139077 3.651101 4.059722 4.058425 3.592997 34 H 3.193685 3.609097 4.993778 5.875526 5.632160 35 H 2.761126 4.038796 4.995883 5.052050 4.099011 36 H 7.294962 8.307922 9.595263 10.023950 9.208586 37 H 8.336556 9.142969 10.512609 11.160025 10.517963 38 H 10.052548 10.629943 12.015202 12.846595 12.382728 39 H 8.139581 8.173550 9.456765 10.591349 10.572964 40 H 5.885265 6.113540 7.452906 8.462763 8.305562 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411440 3.870182 3.380227 2.164331 1.084429 44 H 2.738362 3.986808 4.924685 4.980567 4.046573 45 H 3.459715 4.486825 5.711447 6.134234 5.429871 46 H 3.321290 3.651943 4.734076 5.439955 5.222885 47 H 4.004645 4.723694 5.636628 5.958194 5.404401 48 H 2.663038 3.187347 3.924797 4.234170 3.847349 31 32 33 34 35 31 C 0.000000 32 H 6.474753 0.000000 33 H 3.096632 4.161173 0.000000 34 H 4.431781 5.006259 4.955039 0.000000 35 H 2.827930 7.117712 4.774113 3.479570 0.000000 36 H 7.848882 8.734546 8.544544 5.221372 5.204330 37 H 9.140965 8.379699 9.278511 5.636681 6.814515 38 H 11.036732 9.124305 10.903886 7.024788 8.939329 39 H 9.433574 7.367180 9.477036 5.013424 8.079073 40 H 7.116467 6.442395 7.555896 2.745127 5.623858 41 H 3.368759 5.269185 4.209878 3.169422 4.519594 42 H 3.389588 7.981394 4.825441 6.929591 6.059130 43 H 2.135596 8.002048 4.102807 6.553201 4.570975 44 H 2.802974 5.152987 2.684249 3.639717 2.561262 45 H 4.102919 4.594119 3.789916 2.552692 3.023433 46 H 4.246932 7.399141 6.235492 2.645296 3.062039 47 H 4.425972 8.583120 6.822659 3.878726 2.513590 48 H 3.064510 7.871973 5.722020 3.742024 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306220 0.000000 38 H 4.708668 2.457351 0.000000 39 H 6.300857 4.958543 4.304358 0.000000 40 H 4.762393 4.299320 4.957737 2.473260 0.000000 41 H 8.205808 8.805929 10.089090 7.325644 5.423818 42 H 11.086978 12.243205 13.918286 11.567047 9.481662 43 H 9.720083 11.164979 13.133974 11.536901 9.226409 44 H 6.026953 7.105360 9.057763 8.292696 6.097758 45 H 4.824260 5.524373 7.339460 6.662737 4.587114 46 H 5.804901 6.869970 8.446129 6.371991 4.036517 47 H 5.371487 6.958546 8.857925 7.541279 5.154914 48 H 6.700657 8.106384 9.918048 8.081859 5.697042 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953017 2.522812 0.000000 44 H 4.472759 5.980393 4.525140 0.000000 45 H 4.562843 7.193157 6.080591 1.772827 0.000000 46 H 3.490849 6.395494 6.058331 4.762408 4.401568 47 H 4.892009 6.872570 5.984577 4.908076 4.821359 48 H 3.550088 5.131422 4.545185 4.413757 4.734834 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305668 0.0724291 0.0656208 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9868862371 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= -0.000027 -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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2285. Iteration 1 A*A^-1 deviation from orthogonality is 2.88D-15 for 1351 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 844. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3130 1504. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 A.U. after 4 cycles NFock= 4 Conv=0.27D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000000001 -0.000000010 2 9 0.000000193 0.000000701 0.000000390 3 9 0.000000112 0.000000860 0.000000174 4 8 0.000000016 0.000000108 -0.000000122 5 7 -0.000000003 0.000000008 0.000000532 6 7 0.000000314 -0.000000286 0.000000488 7 7 0.000000325 -0.000000043 0.000000816 8 7 -0.000000063 -0.000000135 -0.000000274 9 7 -0.000000439 -0.000001490 -0.000000798 10 6 0.000000275 -0.000000235 0.000000555 11 6 0.000000405 0.000000102 0.000000725 12 6 0.000000318 0.000000056 0.000000299 13 6 0.000000121 0.000000399 0.000000167 14 6 0.000000016 0.000000271 -0.000000057 15 6 -0.000000133 0.000000525 -0.000000246 16 6 -0.000000103 0.000000093 -0.000000198 17 6 -0.000000102 -0.000000202 -0.000000385 18 6 -0.000000251 -0.000000406 -0.000000013 19 6 -0.000000193 -0.000001423 -0.000000542 20 6 -0.000000226 -0.000000553 -0.000000381 21 6 -0.000000260 -0.000000777 -0.000000548 22 6 -0.000000345 -0.000001003 -0.000000489 23 6 -0.000000381 -0.000001037 -0.000000529 24 6 -0.000000331 -0.000000807 -0.000000772 25 6 -0.000000277 -0.000000581 -0.000000483 26 6 0.000000166 0.000000508 0.000000187 27 6 0.000000126 0.000000550 0.000000136 28 6 0.000000083 0.000000837 0.000000220 29 6 0.000000250 0.000000996 0.000000375 30 6 0.000000253 0.000000948 0.000000444 31 6 0.000000138 0.000000780 0.000000280 32 1 0.000000267 -0.000000435 0.000000646 33 1 0.000000346 0.000000351 0.000000768 34 1 -0.000000061 -0.000000053 -0.000000006 35 1 0.000000057 0.000000490 0.000000061 36 1 -0.000000098 -0.000000395 -0.000000313 37 1 -0.000000154 -0.000000803 -0.000000340 38 1 -0.000000271 -0.000001228 -0.000000485 39 1 -0.000000301 -0.000000866 -0.000000627 40 1 -0.000000238 -0.000000427 -0.000000463 41 1 0.000000027 0.000000436 0.000000063 42 1 0.000000253 0.000001187 0.000000441 43 1 0.000000284 0.000001114 0.000000541 44 1 0.000000228 0.000000220 0.000000445 45 1 0.000000093 -0.000000044 0.000000338 46 1 -0.000000141 0.000000422 -0.000000381 47 1 -0.000000159 0.000000553 -0.000000402 48 1 -0.000000065 0.000000716 -0.000000229 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001490 RMS 0.000000481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000228 RMS 0.000000043 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= -1.91D-11 DEPred=-1.19D-11 R= 1.60D+00 Trust test= 1.60D+00 RLast= 7.43D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 -1 0 ITU= 0 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00208 0.00314 0.00342 0.00420 0.00693 Eigenvalues --- 0.00849 0.00956 0.01331 0.01483 0.01655 Eigenvalues --- 0.01805 0.01915 0.02037 0.02072 0.02078 Eigenvalues --- 0.02139 0.02150 0.02169 0.02184 0.02194 Eigenvalues --- 0.02203 0.02211 0.02219 0.02236 0.02242 Eigenvalues --- 0.02261 0.02269 0.02286 0.02295 0.02405 Eigenvalues --- 0.02449 0.02500 0.03199 0.04546 0.04780 Eigenvalues --- 0.04888 0.05064 0.05448 0.05546 0.05598 Eigenvalues --- 0.05845 0.05929 0.06537 0.06701 0.07449 Eigenvalues --- 0.07472 0.08510 0.08659 0.09840 0.12720 Eigenvalues --- 0.14921 0.15364 0.15819 0.15903 0.15961 Eigenvalues --- 0.15993 0.16001 0.16002 0.16010 0.16019 Eigenvalues --- 0.16028 0.16098 0.16137 0.16943 0.18126 Eigenvalues --- 0.19091 0.19489 0.20764 0.21668 0.22109 Eigenvalues --- 0.22191 0.22859 0.23070 0.23505 0.23795 Eigenvalues --- 0.24234 0.24562 0.24804 0.24900 0.25010 Eigenvalues --- 0.25114 0.25378 0.25755 0.26233 0.26706 Eigenvalues --- 0.27493 0.28591 0.29548 0.29970 0.30756 Eigenvalues --- 0.32719 0.33564 0.34462 0.34500 0.34552 Eigenvalues --- 0.34685 0.34731 0.34786 0.35066 0.35349 Eigenvalues --- 0.35419 0.35446 0.35482 0.35496 0.35556 Eigenvalues --- 0.35679 0.35915 0.35996 0.36440 0.37006 Eigenvalues --- 0.39749 0.40964 0.41539 0.42242 0.42531 Eigenvalues --- 0.42975 0.44035 0.45490 0.45689 0.46795 Eigenvalues --- 0.46915 0.46964 0.47452 0.47718 0.47839 Eigenvalues --- 0.48076 0.48761 0.49269 0.51544 0.51823 Eigenvalues --- 0.52971 0.54203 0.54352 0.56791 0.59576 Eigenvalues --- 0.62415 0.68012 1.26607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-3.48586960D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08477187D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002269 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 0.00000 0.00000 0.00000 0.00000 3.27903 R2 3.23777 -0.00000 0.00000 -0.00000 -0.00000 3.23777 R3 2.55707 0.00000 0.00000 0.00000 0.00000 2.55707 R4 2.53667 -0.00000 0.00000 0.00000 0.00000 2.53667 R5 2.64916 0.00000 0.00000 -0.00000 -0.00000 2.64916 R6 1.84578 0.00000 0.00000 0.00000 0.00000 1.84578 R7 2.54818 0.00000 0.00000 0.00000 0.00000 2.54818 R8 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R9 2.72919 -0.00000 0.00000 -0.00000 -0.00000 2.72919 R10 2.49586 0.00000 0.00000 -0.00000 -0.00000 2.49586 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49618 -0.00000 0.00000 -0.00000 -0.00000 2.49618 R13 2.46433 0.00000 0.00000 -0.00000 -0.00000 2.46433 R14 2.60306 0.00000 0.00000 0.00000 0.00000 2.60306 R15 2.19649 -0.00000 0.00000 -0.00000 -0.00000 2.19649 R16 2.04433 -0.00000 0.00000 -0.00000 -0.00000 2.04433 R17 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R18 2.93360 -0.00000 0.00000 -0.00000 -0.00000 2.93360 R19 2.06229 0.00000 0.00000 0.00000 0.00000 2.06229 R20 2.06255 0.00000 0.00000 0.00000 0.00000 2.06255 R21 2.95554 0.00000 0.00000 0.00000 0.00000 2.95554 R22 2.87914 0.00000 0.00000 0.00000 0.00000 2.87914 R23 2.89676 -0.00000 0.00000 -0.00000 -0.00000 2.89676 R24 2.84058 0.00000 0.00000 -0.00000 -0.00000 2.84058 R25 2.06661 0.00000 0.00000 -0.00000 -0.00000 2.06661 R26 2.06442 0.00000 0.00000 -0.00000 -0.00000 2.06442 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59095 -0.00000 0.00000 -0.00000 -0.00000 2.59094 R30 2.04201 -0.00000 0.00000 0.00000 0.00000 2.04201 R31 2.77577 -0.00000 0.00000 -0.00000 -0.00000 2.77577 R32 2.70034 0.00000 0.00000 0.00000 0.00000 2.70034 R33 2.64985 -0.00000 0.00000 -0.00000 -0.00000 2.64985 R34 2.64868 -0.00000 0.00000 0.00000 0.00000 2.64868 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05052 -0.00000 0.00000 0.00000 0.00000 2.05052 R37 2.64918 0.00000 0.00000 -0.00000 -0.00000 2.64918 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64725 0.00000 0.00000 0.00000 0.00000 2.64725 R40 2.61851 0.00000 0.00000 -0.00000 -0.00000 2.61851 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 2.63625 -0.00000 0.00000 -0.00000 -0.00000 2.63625 R44 2.63798 0.00000 0.00000 0.00000 0.00000 2.63798 R45 2.61936 0.00000 0.00000 0.00000 0.00000 2.61936 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61876 -0.00000 0.00000 -0.00000 -0.00000 2.61876 R48 2.62818 -0.00000 0.00000 0.00000 0.00000 2.62818 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61715 -0.00000 0.00000 -0.00000 -0.00000 2.61715 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56465 0.00000 0.00000 -0.00000 -0.00000 1.56465 A2 1.85758 -0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.01441 D103 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D104 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D105 -0.01260 -0.00000 0.00000 -0.00000 -0.00000 -0.01260 D106 3.12607 -0.00000 0.00000 -0.00000 -0.00000 3.12606 D107 -3.13848 -0.00000 0.00000 0.00000 0.00000 -3.13848 D108 0.00019 -0.00000 0.00000 0.00000 0.00000 0.00019 D109 3.14106 -0.00000 0.00000 -0.00000 -0.00000 3.14106 D110 -0.00037 -0.00000 0.00000 -0.00000 -0.00000 -0.00037 D111 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D112 -3.14090 0.00000 0.00000 0.00000 0.00000 -3.14090 D113 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14117 D114 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D115 0.00026 -0.00000 0.00000 -0.00000 -0.00000 0.00026 D116 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D117 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D120 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D121 3.13842 -0.00000 0.00000 -0.00000 -0.00000 3.13842 D122 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D123 -0.00389 0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14058 0.00000 0.00000 0.00000 0.00000 3.14058 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 0.000023 0.000004 NO Predicted change in Energy=-1.234885D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963930 7.975234 6.692537 2 9 0 -2.001262 10.812194 2.800646 3 9 0 2.380793 9.369815 -0.041608 4 8 0 1.081694 8.427953 4.472777 5 7 0 1.113059 11.199951 5.092892 6 7 0 2.115477 10.927999 5.952825 7 7 0 2.702488 12.609296 4.559578 8 7 0 -0.488442 7.381186 6.490047 9 7 0 3.763521 4.213867 11.973990 10 6 0 3.041953 11.797871 5.593175 11 6 0 1.480423 12.199218 4.271087 12 6 0 -0.110829 10.433497 5.113689 13 6 0 -0.055747 9.193709 4.181044 14 6 0 -1.351871 8.340592 4.376921 15 6 0 -1.362349 7.116075 3.454838 16 6 0 -1.474215 7.892838 5.806629 17 6 0 -2.183561 7.277738 8.049043 18 6 0 -0.863941 7.032996 7.768803 19 6 0 2.979740 4.694534 11.262891 20 6 0 0.123597 6.439555 8.679948 21 6 0 -0.114768 6.363662 10.059695 22 6 0 0.815698 5.790174 10.909670 23 6 0 2.015253 5.284745 10.389202 24 6 0 2.268871 5.362423 9.013680 25 6 0 1.328758 5.935253 8.172199 26 6 0 0.065415 9.648017 2.731833 27 6 0 1.181928 9.294130 1.974005 28 6 0 1.294468 9.726224 0.661789 29 6 0 0.328220 10.510803 0.052517 30 6 0 -0.790361 10.871021 0.796339 31 6 0 -0.900856 10.438656 2.107410 32 1 0 3.995477 11.851798 6.101309 33 1 0 0.834184 12.593237 3.499031 34 1 0 0.907116 7.988419 5.327388 35 1 0 -2.211777 8.973381 4.140053 36 1 0 -2.733603 7.070142 8.955698 37 1 0 -1.028468 6.771475 10.479523 38 1 0 0.624289 5.738295 11.976023 39 1 0 3.197548 4.971604 8.611796 40 1 0 1.519897 5.989475 7.106325 41 1 0 1.956954 8.682332 2.418512 42 1 0 0.450738 10.829930 -0.976323 43 1 0 -1.578963 11.482783 0.372262 44 1 0 -0.940223 11.085494 4.834445 45 1 0 -0.254946 10.108837 6.145724 46 1 0 -0.479319 6.499204 3.636940 47 1 0 -2.254899 6.511466 3.634823 48 1 0 -1.362590 7.423913 2.406343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911404 0.000000 3 F 8.709744 5.418604 0.000000 4 O 4.636741 4.240901 4.791078 0.000000 5 N 5.438705 3.886353 5.596394 2.840685 0.000000 6 N 5.921687 5.186250 6.199319 3.083744 1.348438 7 N 7.624457 5.333730 5.636367 4.485323 2.190196 8 N 2.553808 5.260429 7.406056 2.762323 4.370333 9 N 9.343459 12.685459 13.148016 9.012154 10.157747 10 C 7.203595 5.848401 6.171172 4.056384 2.080486 11 C 6.592249 4.025936 5.235983 3.797644 1.344936 12 C 4.083627 3.011199 5.823803 2.419728 1.444225 13 C 4.031105 2.882711 4.878374 1.401878 2.494510 14 C 2.845049 3.002527 5.874987 2.437019 3.842451 15 C 3.712938 3.807554 5.596034 2.954755 5.048654 16 C 1.735187 4.223310 7.158521 2.932265 4.259155 17 C 1.713355 6.330188 9.522014 4.977406 5.915259 18 C 2.540889 6.344952 8.774482 4.073719 5.332217 19 C 8.184030 11.569172 12.247804 7.977885 9.158267 20 C 3.980067 7.628970 9.473483 4.750996 6.042133 21 C 4.696024 8.720212 10.830563 6.075070 7.040340 22 C 6.069950 9.945462 11.627289 6.961482 7.949152 23 C 6.759905 10.211330 11.208176 6.764272 7.990902 24 C 6.292591 9.302464 9.903028 5.605949 7.126375 25 C 4.977760 7.982930 8.964910 4.467697 6.102925 26 C 5.259497 2.373014 3.623582 2.356324 3.013412 27 C 6.418113 3.622230 2.346423 2.646539 3.655728 28 C 7.587480 4.076257 1.342347 4.031676 4.673270 29 C 7.833086 3.615181 2.350270 4.944157 5.147453 30 C 6.919187 2.342432 3.607214 4.794723 4.710793 31 C 5.598939 1.353145 4.065700 3.683530 3.680832 32 H 7.988157 6.923585 6.819301 4.781731 3.122521 33 H 6.778651 3.420469 5.031756 4.284744 2.135278 34 H 4.104730 4.776693 5.736383 0.976743 3.226661 35 H 2.842043 2.284636 6.223756 3.354870 4.113399 36 H 2.448293 7.240438 10.601748 6.041252 6.839109 37 H 4.419990 8.731488 11.360837 6.578579 7.294747 38 H 6.767159 10.808586 12.676620 7.983870 8.800346 39 H 7.118228 9.742155 9.741291 5.792639 7.451180 40 H 4.921297 7.361796 7.953665 3.615767 5.600758 41 H 6.556095 4.511077 2.589298 2.247397 3.768669 42 H 8.866829 4.503122 2.594367 5.988346 6.116449 43 H 7.359818 2.554423 4.507282 5.764140 5.441629 44 H 4.149894 2.310159 6.143988 3.358791 2.072646 45 H 3.491399 3.838473 6.765822 2.722265 2.042161 46 H 4.205785 4.649470 5.472875 2.618294 5.172280 47 H 3.463373 4.388216 6.570840 3.938013 5.954074 48 H 4.608655 3.470421 4.877695 3.354515 5.254031 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432707 6.421984 0.000000 9 N 9.167881 11.250890 7.627892 0.000000 10 C 1.320751 1.357191 5.724961 9.937433 0.000000 11 C 2.201712 1.320921 5.658060 11.327537 2.085035 12 C 2.430045 3.599429 3.369503 10.037834 3.468639 13 C 3.295631 4.406515 2.967146 10.005780 4.286201 14 C 4.604417 5.890078 2.476140 10.045524 5.721691 15 C 5.732886 6.922343 3.169620 10.357283 6.774185 16 C 4.703133 6.422223 1.304069 8.888479 5.974162 17 C 6.016666 8.029654 2.305341 7.756307 7.332727 18 C 5.229317 7.356198 1.377481 6.858899 6.534018 19 C 8.234066 10.375680 6.482780 1.162331 9.088837 20 C 5.617020 7.854541 2.461083 5.390125 6.837874 21 C 6.532499 8.786134 3.730600 4.829832 7.710079 22 C 7.256513 9.507054 4.874954 3.508159 8.325489 23 C 7.178983 9.386472 5.085958 2.591288 8.153331 24 C 6.353582 8.517289 4.248166 3.509500 7.328882 25 C 5.520150 7.712393 2.867503 4.831652 6.629984 26 C 4.026897 4.366231 4.423737 11.341227 4.654989 27 C 4.401370 4.470751 5.181131 11.509708 4.777740 28 C 5.487566 5.048503 6.530433 12.823736 5.627076 29 C 6.179157 5.509484 7.204390 13.913096 6.302363 30 C 5.919163 5.420660 6.684939 13.783883 6.209292 31 C 4.911715 4.869177 5.359638 12.563989 5.435417 32 H 2.099964 2.150013 6.343738 9.637436 1.081812 33 H 3.230455 2.148390 6.153128 12.272726 3.145201 34 H 3.239204 5.016512 1.915226 8.159878 4.374940 35 H 5.082500 6.127469 3.320758 10.942017 6.139298 36 H 6.885774 8.919595 3.349169 7.712394 8.186271 37 H 6.903048 9.112953 4.071768 5.633644 8.106132 38 H 8.089227 10.321493 5.833798 3.489794 9.127120 39 H 6.612084 8.660248 4.888193 3.492683 7.465535 40 H 5.106300 7.190721 2.519937 5.646308 6.192232 41 H 4.190408 4.534427 4.924463 10.702243 4.578459 42 H 7.126996 6.235601 8.277836 14.915007 7.128085 43 H 6.715606 6.093724 7.445779 14.696237 6.979260 44 H 3.257741 3.958139 4.082526 10.968936 4.115929 45 H 2.515381 4.185041 2.759196 9.212353 3.745355 46 H 5.631209 6.950422 2.986334 9.629687 6.655981 47 H 6.631673 7.912925 3.468296 10.537649 7.735493 48 H 6.078906 6.931772 4.176433 11.319067 6.977636 11 12 13 14 15 11 C 0.000000 12 C 2.521871 0.000000 13 C 3.376538 1.552397 0.000000 14 C 4.787702 2.542295 1.564006 0.000000 15 C 5.880983 3.914509 2.559521 1.532902 0.000000 16 C 5.443591 2.965456 2.519294 1.503169 2.479273 17 C 7.205463 4.782398 4.812479 3.912269 4.669822 18 C 6.664826 4.379522 4.265427 3.667799 4.343456 19 C 10.365982 8.961027 8.922405 8.914774 9.256528 20 C 7.379210 5.359545 5.278035 4.930212 5.474257 21 C 8.372953 6.405197 6.524659 6.142687 6.763632 22 C 9.251405 7.484136 7.590644 7.340286 7.878860 23 C 9.248098 7.672086 7.623008 7.538120 7.927633 24 C 8.357967 6.825591 6.590673 6.593846 6.867444 25 C 7.380984 5.626819 5.335138 5.232166 5.557868 26 C 3.298511 2.514215 1.523577 2.534635 2.995326 27 C 3.715538 3.581480 2.532379 3.619859 3.661985 28 C 4.379190 4.721706 3.806811 4.767105 4.655393 29 C 4.687713 5.080769 4.350507 5.121816 5.094899 30 C 4.358261 4.392346 3.848281 4.420287 4.636207 31 C 3.667637 3.108357 2.562043 3.123455 3.614981 32 H 3.129842 4.455190 5.212031 6.625422 7.624774 33 H 1.081178 2.857385 3.579652 4.861534 5.901357 34 H 4.378959 2.657120 1.921961 2.475972 3.068860 35 H 4.904644 2.737497 2.167646 1.093602 2.154212 36 H 8.124717 5.740395 5.871777 4.948579 5.669384 37 H 8.619721 6.560841 6.817934 6.309395 7.041053 38 H 10.091706 8.347272 8.553597 8.271851 8.857517 39 H 8.603993 7.281098 6.931209 7.069757 7.210107 40 H 6.826495 5.136068 4.615954 4.607000 4.786432 41 H 4.003449 3.821817 2.723782 3.860113 3.813779 42 H 5.520010 6.128684 5.434352 6.172797 6.059306 43 H 5.007390 5.073219 4.697539 5.095315 5.349518 44 H 2.723468 1.091316 2.188169 2.813054 4.223482 45 H 3.300827 1.091453 2.176489 2.731044 4.174187 46 H 6.060766 4.218439 2.781334 2.167862 1.092443 47 H 6.834324 4.708121 3.511275 2.170684 1.092973 48 H 5.862041 4.237242 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735481 6.607681 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719645 3.026245 2.501490 3.716134 1.402242 22 C 5.975444 4.403588 3.772379 2.451178 2.423296 23 C 6.322856 5.203691 4.267625 1.428957 2.798838 24 C 5.540657 4.941974 3.762319 2.451604 2.423591 25 C 4.157489 3.762156 2.485095 3.717191 1.401621 26 C 3.860761 6.240900 5.750921 10.286362 6.758526 27 C 4.869057 7.231766 6.548129 10.520067 7.364667 28 C 6.123421 8.524277 7.900750 11.855017 8.744370 29 C 6.573608 8.983663 8.547366 12.904730 9.541986 30 C 5.868580 8.213063 7.959341 12.724440 9.089802 31 C 4.527047 6.851259 6.606910 11.483763 7.761480 32 H 6.758530 7.930713 7.043814 8.882572 7.136750 33 H 5.722539 7.619969 7.213242 11.281421 8.075558 34 H 2.430956 4.179086 3.163856 7.097581 3.775253 35 H 2.118737 4.261010 4.330079 9.797715 5.699552 36 H 3.489918 1.080586 2.214890 6.603707 2.938924 37 H 4.826187 2.738206 2.728271 4.581821 2.162382 38 H 6.863469 5.067059 4.646696 2.673227 3.406842 39 H 6.182875 5.881435 4.632026 2.674418 3.407154 40 H 3.778453 4.032857 2.685236 4.591847 2.151397 41 H 4.886262 7.128788 6.269240 9.755596 6.899044 42 H 7.638088 10.050613 9.624049 13.922547 10.612538 43 H 6.513910 8.773877 8.661448 13.618661 9.866636 44 H 3.379843 5.136004 5.003900 9.876002 6.124080 45 H 2.551912 3.918840 3.530731 8.121778 4.475401 46 H 2.763979 4.793454 4.183917 8.566041 5.079271 47 H 2.689683 4.480803 4.392784 9.428155 5.578144 48 H 3.434282 5.703983 5.399763 10.234441 6.521949 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426822 1.400862 0.000000 25 C 2.414528 2.788912 2.410298 1.385655 0.000000 26 C 8.032248 9.073196 9.026367 7.917268 6.706581 27 C 8.697554 9.605100 9.358693 8.136141 7.051327 28 C 10.080348 10.988211 10.717688 9.473453 8.413019 29 C 10.841524 11.849041 11.704906 10.515436 9.373685 30 C 10.323879 11.431269 11.449933 10.355108 9.124461 31 C 8.970081 10.101225 10.181089 9.138484 7.876134 32 H 7.917233 8.365083 8.089098 7.319498 6.812156 33 H 9.096726 10.059801 10.113527 9.206213 8.149347 34 H 5.106742 6.000210 5.844637 4.726413 3.533585 35 H 6.800753 8.070076 8.397957 7.541052 6.166345 36 H 2.928518 4.248984 5.272021 5.286248 4.290061 37 H 1.085087 2.132821 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158353 3.409018 3.873519 39 H 3.873716 3.409324 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394010 2.142933 1.084233 41 H 8.249602 9.042500 8.664807 7.390218 6.406714 42 H 11.918936 12.915462 12.742525 11.532537 10.412696 43 H 11.054213 12.213811 12.315566 11.266710 10.003447 44 H 7.090861 8.248154 8.557970 7.779321 6.543230 45 H 5.418963 6.518613 6.814160 6.092887 4.902400 46 H 6.434520 7.421078 7.300058 6.144442 4.914851 47 H 6.773550 7.929201 8.084594 7.121580 5.810542 48 H 7.826557 8.928640 8.928152 7.816275 6.534872 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395957 2.380279 2.723385 2.395500 1.384939 32 H 5.626313 5.611805 6.434430 7.199647 7.211718 33 H 3.139095 3.651128 4.059749 4.058446 3.593009 34 H 3.193686 3.609097 4.993778 5.875527 5.632161 35 H 2.761126 4.038796 4.995883 5.052050 4.099010 36 H 7.294960 8.307921 9.595263 10.023949 9.208584 37 H 8.336532 9.142946 10.512586 11.160001 10.517938 38 H 10.052528 10.629924 12.015183 12.846576 12.382708 39 H 8.139598 8.173569 9.456783 10.591367 10.572981 40 H 5.885288 6.113565 7.452929 8.462784 8.305583 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411441 3.870182 3.380227 2.164331 1.084430 44 H 2.738362 3.986807 4.924684 4.980568 4.046574 45 H 3.459716 4.486824 5.711446 6.134234 5.429872 46 H 3.321291 3.651945 4.734079 5.439958 5.222887 47 H 4.004647 4.723697 5.636631 5.958198 5.404404 48 H 2.663039 3.187350 3.924801 4.234174 3.847352 31 32 33 34 35 31 C 0.000000 32 H 6.474741 0.000000 33 H 3.096641 4.161173 0.000000 34 H 4.431782 5.006258 4.955054 0.000000 35 H 2.827929 7.117711 4.774111 3.479570 0.000000 36 H 7.848879 8.734546 8.544524 5.221370 5.204331 37 H 9.140940 8.379645 9.278451 5.636659 6.814506 38 H 11.036712 9.124259 10.903838 7.024771 8.939323 39 H 9.433590 7.367246 9.477086 5.013441 8.079078 40 H 7.116488 6.442467 7.555954 2.745158 5.623864 41 H 3.368759 5.269163 4.209906 3.169421 4.519594 42 H 3.389588 7.981369 4.825460 6.929591 6.059130 43 H 2.135596 8.002033 4.102812 6.553202 4.570974 44 H 2.802975 5.152989 2.684238 3.639716 2.561260 45 H 4.102921 4.594124 3.789911 2.552692 3.023436 46 H 4.246933 7.399133 6.235506 2.645294 3.062039 47 H 4.425974 8.583116 6.822668 3.878725 2.513591 48 H 3.064512 7.871964 5.722035 3.742023 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306237 0.000000 38 H 4.708675 2.457353 0.000000 39 H 6.300848 4.958543 4.304358 0.000000 40 H 4.762382 4.299319 4.957738 2.473261 0.000000 41 H 8.205808 8.805907 10.089071 7.325663 5.423844 42 H 11.086978 12.243182 13.918266 11.567065 9.481682 43 H 9.720081 11.164954 13.133954 11.536917 9.226428 44 H 6.026939 7.105311 9.057725 8.292719 6.097789 45 H 4.824248 5.524322 7.339420 6.662762 4.587152 46 H 5.804908 6.869981 8.446138 6.371979 4.036499 47 H 5.371498 6.958566 8.857942 7.541261 5.154889 48 H 6.700663 8.106389 9.918053 8.081852 5.697032 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953018 2.522813 0.000000 44 H 4.472757 5.980394 4.525142 0.000000 45 H 4.562842 7.193157 6.080593 1.772827 0.000000 46 H 3.490851 6.395497 6.058333 4.762405 4.401567 47 H 4.892011 6.872574 5.984579 4.908075 4.821360 48 H 3.550090 5.131427 4.545188 4.413757 4.734834 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305668 0.0724292 0.0656209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9870773544 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= 0.000027 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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1129. Iteration 1 A*A^-1 deviation from orthogonality is 3.40D-15 for 2745 2728. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 599. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3145 1517. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 A.U. after 3 cycles NFock= 3 Conv=0.88D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000000131 -0.000000287 2 9 0.000000252 0.000000688 0.000000414 3 9 0.000000140 0.000000834 0.000000157 4 8 -0.000000046 0.000000112 0.000000143 5 7 0.000000520 -0.000000030 0.000000544 6 7 0.000000047 -0.000000159 0.000000358 7 7 0.000000465 0.000000031 0.000000724 8 7 -0.000000295 -0.000000052 -0.000000202 9 7 -0.000000457 -0.000001488 -0.000000805 10 6 0.000000256 -0.000000341 0.000000756 11 6 0.000000148 0.000000090 0.000000670 12 6 0.000000039 0.000000164 0.000000422 13 6 -0.000000011 0.000000154 0.000000052 14 6 -0.000000059 0.000000436 -0.000000005 15 6 -0.000000075 0.000000514 -0.000000304 16 6 0.000000180 0.000000010 0.000000014 17 6 -0.000000174 -0.000000337 -0.000000081 18 6 0.000000084 -0.000000243 -0.000000690 19 6 -0.000000339 -0.000001324 -0.000000647 20 6 -0.000000187 -0.000000616 -0.000000393 21 6 -0.000000203 -0.000000850 -0.000000284 22 6 -0.000000303 -0.000001069 -0.000000483 23 6 -0.000000313 -0.000001048 -0.000000710 24 6 -0.000000268 -0.000000827 -0.000000498 25 6 -0.000000227 -0.000000584 -0.000000494 26 6 0.000000080 0.000000559 0.000000204 27 6 0.000000018 0.000000613 0.000000202 28 6 0.000000205 0.000000773 0.000000266 29 6 0.000000170 0.000001029 0.000000341 30 6 0.000000195 0.000000986 0.000000441 31 6 0.000000281 0.000000651 0.000000440 32 1 0.000000306 -0.000000421 0.000000652 33 1 0.000000380 0.000000309 0.000000741 34 1 -0.000000008 0.000000024 -0.000000222 35 1 0.000000051 0.000000429 0.000000064 36 1 -0.000000231 -0.000000391 -0.000000232 37 1 -0.000000225 -0.000000836 -0.000000332 38 1 -0.000000302 -0.000001257 -0.000000519 39 1 -0.000000333 -0.000000808 -0.000000645 40 1 -0.000000225 -0.000000389 -0.000000434 41 1 0.000000047 0.000000424 0.000000014 42 1 0.000000245 0.000001194 0.000000408 43 1 0.000000299 0.000001113 0.000000526 44 1 0.000000233 0.000000224 0.000000490 45 1 0.000000167 -0.000000092 0.000000216 46 1 -0.000000189 0.000000401 -0.000000390 47 1 -0.000000153 0.000000568 -0.000000394 48 1 -0.000000076 0.000000703 -0.000000207 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001488 RMS 0.000000484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000184 RMS 0.000000049 Search for a local minimum. Step number 171 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 171 DE= 1.50D-11 DEPred=-1.23D-11 R=-1.22D+00 Trust test=-1.22D+00 RLast= 7.58D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 -1 ITU= 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00208 0.00314 0.00342 0.00420 0.00693 Eigenvalues --- 0.00849 0.00956 0.01331 0.01483 0.01655 Eigenvalues --- 0.01805 0.01915 0.02037 0.02072 0.02078 Eigenvalues --- 0.02139 0.02150 0.02169 0.02184 0.02194 Eigenvalues --- 0.02203 0.02211 0.02219 0.02236 0.02242 Eigenvalues --- 0.02261 0.02269 0.02286 0.02295 0.02405 Eigenvalues --- 0.02449 0.02500 0.03199 0.04546 0.04780 Eigenvalues --- 0.04888 0.05064 0.05448 0.05546 0.05598 Eigenvalues --- 0.05845 0.05929 0.06537 0.06701 0.07449 Eigenvalues --- 0.07472 0.08510 0.08659 0.09840 0.12720 Eigenvalues --- 0.14921 0.15364 0.15819 0.15903 0.15961 Eigenvalues --- 0.15993 0.16001 0.16002 0.16010 0.16019 Eigenvalues --- 0.16028 0.16098 0.16137 0.16943 0.18126 Eigenvalues --- 0.19091 0.19489 0.20764 0.21668 0.22109 Eigenvalues --- 0.22191 0.22859 0.23070 0.23505 0.23795 Eigenvalues --- 0.24234 0.24562 0.24804 0.24900 0.25010 Eigenvalues --- 0.25114 0.25378 0.25755 0.26233 0.26706 Eigenvalues --- 0.27493 0.28591 0.29548 0.29970 0.30756 Eigenvalues --- 0.32719 0.33564 0.34462 0.34500 0.34552 Eigenvalues --- 0.34685 0.34731 0.34786 0.35066 0.35349 Eigenvalues --- 0.35419 0.35446 0.35482 0.35496 0.35556 Eigenvalues --- 0.35679 0.35915 0.35996 0.36440 0.37006 Eigenvalues --- 0.39749 0.40964 0.41539 0.42242 0.42531 Eigenvalues --- 0.42975 0.44035 0.45490 0.45689 0.46795 Eigenvalues --- 0.46915 0.46964 0.47452 0.47718 0.47839 Eigenvalues --- 0.48076 0.48761 0.49269 0.51544 0.51823 Eigenvalues --- 0.52971 0.54203 0.54352 0.56791 0.59576 Eigenvalues --- 0.62415 0.68012 1.26607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-4.16456540D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08477192D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002428 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 -0.00000 0.00000 -0.00000 -0.00000 3.27903 R2 3.23777 0.00000 0.00000 0.00000 0.00000 3.23777 R3 2.55707 -0.00000 0.00000 -0.00000 -0.00000 2.55707 R4 2.53667 0.00000 0.00000 -0.00000 -0.00000 2.53667 R5 2.64916 -0.00000 0.00000 0.00000 0.00000 2.64916 R6 1.84578 -0.00000 0.00000 -0.00000 -0.00000 1.84578 R7 2.54818 -0.00000 0.00000 -0.00000 -0.00000 2.54818 R8 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R9 2.72919 0.00000 0.00000 0.00000 0.00000 2.72919 R10 2.49586 -0.00000 0.00000 0.00000 0.00000 2.49586 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49618 0.00000 0.00000 0.00000 0.00000 2.49618 R13 2.46433 -0.00000 0.00000 -0.00000 -0.00000 2.46433 R14 2.60306 -0.00000 0.00000 -0.00000 -0.00000 2.60306 R15 2.19649 -0.00000 0.00000 0.00000 0.00000 2.19649 R16 2.04433 0.00000 0.00000 0.00000 0.00000 2.04433 R17 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R18 2.93360 0.00000 0.00000 0.00000 0.00000 2.93361 R19 2.06229 -0.00000 0.00000 -0.00000 -0.00000 2.06229 R20 2.06255 -0.00000 0.00000 -0.00000 -0.00000 2.06255 R21 2.95554 -0.00000 0.00000 -0.00000 -0.00000 2.95554 R22 2.87914 -0.00000 0.00000 -0.00000 -0.00000 2.87914 R23 2.89676 0.00000 0.00000 0.00000 0.00000 2.89677 R24 2.84058 -0.00000 0.00000 0.00000 0.00000 2.84058 R25 2.06661 -0.00000 0.00000 -0.00000 -0.00000 2.06661 R26 2.06442 -0.00000 0.00000 -0.00000 -0.00000 2.06442 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06500 -0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59094 0.00000 0.00000 0.00000 0.00000 2.59095 R30 2.04201 0.00000 0.00000 0.00000 0.00000 2.04201 R31 2.77577 0.00000 0.00000 0.00000 0.00000 2.77577 R32 2.70034 0.00000 0.00000 -0.00000 -0.00000 2.70034 R33 2.64985 0.00000 0.00000 0.00000 0.00000 2.64985 R34 2.64868 0.00000 0.00000 -0.00000 -0.00000 2.64868 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05052 0.00000 0.00000 -0.00000 -0.00000 2.05052 R37 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R38 2.04967 0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64725 -0.00000 0.00000 -0.00000 -0.00000 2.64725 R40 2.61851 0.00000 0.00000 0.00000 0.00000 2.61851 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 2.63625 -0.00000 0.00000 -0.00000 -0.00000 2.63625 R44 2.63798 -0.00000 0.00000 -0.00000 -0.00000 2.63798 R45 2.61936 0.00000 0.00000 -0.00000 -0.00000 2.61936 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61876 0.00000 0.00000 0.00000 0.00000 2.61876 R48 2.62818 0.00000 0.00000 -0.00000 -0.00000 2.62818 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61715 0.00000 0.00000 0.00000 0.00000 2.61715 R51 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56465 -0.00000 0.00000 -0.00000 -0.00000 1.56465 A2 1.85758 0.00000 0.00000 0.00000 0.00000 1.85758 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.11036 -0.00000 0.00000 -0.00000 -0.00000 2.11036 A5 2.25826 0.00000 0.00000 0.00000 0.00000 2.25826 A6 1.78747 0.00000 0.00000 0.00000 0.00000 1.78747 A7 1.78454 -0.00000 0.00000 0.00000 0.00000 1.78454 A8 1.96018 0.00000 0.00000 0.00000 0.00000 1.96018 A9 2.01053 -0.00000 0.00000 -0.00000 -0.00000 2.01053 A10 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A11 2.15121 -0.00000 0.00000 0.00000 0.00000 2.15121 A12 1.92827 -0.00000 0.00000 -0.00000 -0.00000 1.92827 A13 2.14580 0.00000 0.00000 0.00000 0.00000 2.14580 A14 2.20906 0.00000 0.00000 0.00000 0.00000 2.20906 A15 1.96613 -0.00000 0.00000 -0.00000 -0.00000 1.96613 A16 1.90001 0.00000 0.00000 0.00000 0.00000 1.90001 A17 1.85811 0.00000 0.00000 -0.00000 -0.00000 1.85811 A18 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A19 1.91261 0.00000 0.00000 -0.00000 -0.00000 1.91261 A20 1.89580 -0.00000 0.00000 0.00000 0.00000 1.89580 A21 1.91772 -0.00000 0.00000 -0.00000 -0.00000 1.91772 A22 1.92664 -0.00000 0.00000 0.00000 0.00000 1.92664 A23 1.87161 0.00000 0.00000 0.00000 0.00000 1.87161 A24 1.90814 0.00000 0.00000 0.00000 0.00000 1.90814 A25 1.91361 -0.00000 0.00000 0.00000 0.00000 1.91361 A26 1.92589 -0.00000 0.00000 -0.00000 -0.00000 1.92589 A27 1.94557 -0.00000 0.00000 0.00000 0.00000 1.94557 A28 1.92735 0.00000 0.00000 0.00000 0.00000 1.92735 A29 1.88481 0.00000 0.00000 0.00000 0.00000 1.88481 A30 1.91094 -0.00000 0.00000 -0.00000 -0.00000 1.91094 A31 1.90346 -0.00000 0.00000 -0.00000 -0.00000 1.90346 A32 1.89059 0.00000 0.00000 -0.00000 -0.00000 1.89059 A33 1.92333 0.00000 0.00000 0.00000 0.00000 1.92333 A34 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A35 1.93064 0.00000 0.00000 0.00000 0.00000 1.93064 A36 1.89681 -0.00000 0.00000 -0.00000 -0.00000 1.89681 A37 1.89567 -0.00000 0.00000 0.00000 0.00000 1.89567 A38 1.88984 -0.00000 0.00000 -0.00000 -0.00000 1.88984 A39 1.98237 0.00000 0.00000 0.00000 0.00000 1.98237 A40 2.14282 -0.00000 0.00000 -0.00000 -0.00000 2.14282 A41 2.15772 0.00000 0.00000 0.00000 0.00000 2.15772 A42 1.92753 -0.00000 0.00000 -0.00000 -0.00000 1.92753 A43 2.10674 0.00000 0.00000 -0.00000 -0.00000 2.10674 A44 2.24865 0.00000 0.00000 0.00000 0.00000 2.24865 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08828 0.00000 0.00000 0.00000 0.00000 2.08828 A47 2.20485 -0.00000 0.00000 -0.00000 -0.00000 2.20485 A48 2.11523 0.00000 0.00000 0.00000 0.00000 2.11523 A49 2.09293 0.00000 0.00000 0.00000 0.00000 2.09293 A50 2.07503 -0.00000 0.00000 -0.00000 -0.00000 2.07503 A51 2.10856 -0.00000 0.00000 0.00000 0.00000 2.10856 A52 2.09844 0.00000 0.00000 0.00000 0.00000 2.09844 A53 2.07604 0.00000 0.00000 -0.00000 -0.00000 2.07604 A54 2.09029 -0.00000 0.00000 0.00000 0.00000 2.09029 A55 2.09989 0.00000 0.00000 -0.00000 -0.00000 2.09989 A56 2.09297 0.00000 0.00000 -0.00000 -0.00000 2.09297 A57 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09377 A58 2.09562 0.00000 0.00000 0.00000 0.00000 2.09562 A59 2.09378 0.00000 0.00000 -0.00000 -0.00000 2.09378 A60 2.09023 -0.00000 0.00000 -0.00000 -0.00000 2.09023 A61 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A62 2.09994 -0.00000 0.00000 -0.00000 -0.00000 2.09994 A63 2.10844 0.00000 0.00000 0.00000 0.00000 2.10844 A64 2.08255 -0.00000 0.00000 0.00000 0.00000 2.08255 A65 2.09216 -0.00000 0.00000 -0.00000 -0.00000 2.09216 A66 2.09985 0.00000 0.00000 0.00000 0.00000 2.09985 A67 2.14042 -0.00000 0.00000 -0.00000 -0.00000 2.14042 A68 2.04281 0.00000 0.00000 0.00000 0.00000 2.04281 A69 2.09460 0.00000 0.00000 0.00000 0.00000 2.09460 A70 2.08652 0.00000 0.00000 0.00000 0.00000 2.08652 A71 2.10207 -0.00000 0.00000 -0.00000 -0.00000 2.10207 A72 2.07032 0.00000 0.00000 0.00000 0.00000 2.07032 A73 2.07625 0.00000 0.00000 0.00000 0.00000 2.07626 A74 2.13661 -0.00000 0.00000 -0.00000 -0.00000 2.13661 A75 2.06268 -0.00000 0.00000 0.00000 0.00000 2.06268 A76 2.10028 0.00000 0.00000 0.00000 0.00000 2.10028 A77 2.12022 0.00000 0.00000 -0.00000 -0.00000 2.12022 A78 2.08244 -0.00000 0.00000 -0.00000 -0.00000 2.08244 A79 2.11981 -0.00000 0.00000 -0.00000 -0.00000 2.11981 A80 2.08094 0.00000 0.00000 0.00000 0.00000 2.08094 A81 2.08299 -0.00000 0.00000 -0.00000 -0.00000 2.08299 A82 2.05295 0.00000 0.00000 0.00000 0.00000 2.05295 A83 2.14724 0.00000 0.00000 0.00000 0.00000 2.14724 A84 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 A85 3.14243 0.00000 0.00000 0.00000 0.00000 3.14243 D1 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D2 3.11764 -0.00000 0.00000 -0.00001 -0.00001 3.11763 D3 0.00680 0.00000 0.00000 0.00000 0.00000 0.00680 D4 -3.11241 0.00000 0.00000 -0.00000 -0.00000 -3.11241 D5 1.26821 0.00000 0.00000 0.00000 0.00000 1.26821 D6 -0.83759 -0.00000 0.00000 0.00000 0.00000 -0.83759 D7 -2.93622 0.00000 0.00000 0.00000 0.00000 -2.93621 D8 0.00279 -0.00000 0.00000 -0.00000 -0.00000 0.00279 D9 3.11013 0.00000 0.00000 0.00000 0.00000 3.11014 D10 -0.00386 0.00000 0.00000 0.00000 0.00000 -0.00386 D11 -3.13549 -0.00000 0.00000 -0.00000 -0.00000 -3.13549 D12 -3.10744 0.00000 0.00000 -0.00000 -0.00000 -3.10744 D13 0.04412 -0.00000 0.00000 -0.00000 -0.00000 0.04412 D14 -1.56806 -0.00000 0.00000 -0.00002 -0.00002 -1.56807 D15 2.56941 -0.00000 0.00000 -0.00002 -0.00002 2.56939 D16 0.52870 -0.00000 0.00000 -0.00002 -0.00002 0.52868 D17 1.53180 -0.00000 0.00000 -0.00001 -0.00001 1.53179 D18 -0.61392 -0.00000 0.00000 -0.00001 -0.00001 -0.61393 D19 -2.65462 -0.00000 0.00000 -0.00002 -0.00002 -2.65464 D20 -0.00092 -0.00000 0.00000 -0.00000 -0.00000 -0.00092 D21 3.13317 0.00000 0.00000 0.00000 0.00000 3.13317 D22 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D23 -3.13523 0.00000 0.00000 -0.00000 -0.00000 -3.13523 D24 0.00303 -0.00000 0.00000 -0.00000 -0.00000 0.00303 D25 3.13420 0.00000 0.00000 0.00000 0.00000 3.13421 D26 -0.00791 0.00000 0.00000 0.00000 0.00000 -0.00791 D27 -3.12469 0.00000 0.00000 0.00001 0.00001 -3.12469 D28 0.01347 -0.00000 0.00000 -0.00000 -0.00000 0.01347 D29 3.14091 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-0.00000 0.00106 D121 3.13842 0.00000 0.00000 0.00000 0.00000 3.13842 D122 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D123 -0.00389 -0.00000 0.00000 0.00000 0.00000 -0.00389 D124 3.14058 -0.00000 0.00000 -0.00000 -0.00000 3.14058 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 0.000024 0.000004 NO Predicted change in Energy=-1.410207D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963931 7.975235 6.692540 2 9 0 -2.001261 10.812200 2.800647 3 9 0 2.380781 9.369798 -0.041616 4 8 0 1.081693 8.427958 4.472777 5 7 0 1.113068 11.199951 5.092887 6 7 0 2.115475 10.928007 5.952835 7 7 0 2.702509 12.609280 4.559570 8 7 0 -0.488441 7.381195 6.490051 9 7 0 3.763522 4.213867 11.973992 10 6 0 3.041959 11.797869 5.593182 11 6 0 1.480445 12.199205 4.271072 12 6 0 -0.110825 10.433504 5.113685 13 6 0 -0.055748 9.193713 4.181044 14 6 0 -1.351873 8.340600 4.376925 15 6 0 -1.362358 7.116082 3.454844 16 6 0 -1.474214 7.892847 5.806634 17 6 0 -2.183562 7.277735 8.049044 18 6 0 -0.863940 7.032999 7.768806 19 6 0 2.979741 4.694534 11.262893 20 6 0 0.123598 6.439557 8.679950 21 6 0 -0.114787 6.363622 10.059692 22 6 0 0.815679 5.790133 10.909667 23 6 0 2.015254 5.284745 10.389203 24 6 0 2.268892 5.362465 9.013688 25 6 0 1.328778 5.935295 8.172207 26 6 0 0.065412 9.648017 2.731832 27 6 0 1.181922 9.294124 1.974001 28 6 0 1.294459 9.726214 0.661783 29 6 0 0.328212 10.510794 0.052511 30 6 0 -0.790366 10.871018 0.796336 31 6 0 -0.900858 10.438657 2.107409 32 1 0 3.995478 11.851797 6.101325 33 1 0 0.834216 12.593215 3.499002 34 1 0 0.907115 7.988425 5.327389 35 1 0 -2.211778 8.973390 4.140059 36 1 0 -2.733606 7.070138 8.955698 37 1 0 -1.028503 6.771401 10.479517 38 1 0 0.624255 5.738221 11.976015 39 1 0 3.197583 4.971677 8.611808 40 1 0 1.519931 5.989548 7.106338 41 1 0 1.956947 8.682324 2.418507 42 1 0 0.450727 10.829918 -0.976329 43 1 0 -1.578967 11.482782 0.372259 44 1 0 -0.940216 11.085505 4.834441 45 1 0 -0.254943 10.108847 6.145720 46 1 0 -0.479330 6.499208 3.636944 47 1 0 -2.254909 6.511477 3.634832 48 1 0 -1.362600 7.423919 2.406348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911409 0.000000 3 F 8.709741 5.418604 0.000000 4 O 4.636742 4.240900 4.791079 0.000000 5 N 5.438713 3.886355 5.596398 2.840681 0.000000 6 N 5.921688 5.186252 6.199342 3.083751 1.348438 7 N 7.624466 5.333738 5.636369 4.485313 2.190196 8 N 2.553808 5.260430 7.406055 2.762323 4.370331 9 N 9.343460 12.685463 13.148020 9.012158 10.157750 10 C 7.203598 5.848406 6.171193 4.056384 2.080486 11 C 6.592261 4.025941 5.235973 3.797630 1.344936 12 C 4.083636 3.011196 5.823805 2.419727 1.444226 13 C 4.031108 2.882710 4.878374 1.401878 2.494509 14 C 2.845047 3.002527 5.874986 2.437019 3.842450 15 C 3.712931 3.807553 5.596030 2.954757 5.048654 16 C 1.735187 4.223311 7.158519 2.932265 4.259155 17 C 1.713355 6.330193 9.522013 4.977407 5.915269 18 C 2.540889 6.344955 8.774481 4.073721 5.332222 19 C 8.184031 11.569176 12.247807 7.977889 9.158269 20 C 3.980068 7.628973 9.473484 4.750998 6.042138 21 C 4.696023 8.720227 10.830576 6.075086 7.040374 22 C 6.069949 9.945476 11.627301 6.961496 7.949182 23 C 6.759906 10.211333 11.208178 6.764275 7.990905 24 C 6.292593 9.302456 9.903018 5.605939 7.126349 25 C 4.977762 7.982920 8.964899 4.467684 6.102897 26 C 5.259498 2.373014 3.623582 2.356324 3.013414 27 C 6.418112 3.622230 2.346423 2.646540 3.655731 28 C 7.587479 4.076257 1.342347 4.031676 4.673273 29 C 7.833086 3.615181 2.350270 4.944157 5.147457 30 C 6.919188 2.342432 3.607214 4.794723 4.710797 31 C 5.598942 1.353145 4.065700 3.683530 3.680835 32 H 7.988157 6.923591 6.819332 4.781735 3.122521 33 H 6.778668 3.420474 5.031724 4.284723 2.135278 34 H 4.104730 4.776692 5.736383 0.976743 3.226656 35 H 2.842042 2.284637 6.223756 3.354870 4.113400 36 H 2.448293 7.240443 10.601747 6.041255 6.839120 37 H 4.419988 8.731515 11.360859 6.578604 7.294804 38 H 6.767158 10.808606 12.676639 7.983891 8.800391 39 H 7.118230 9.742139 9.741271 5.792619 7.451134 40 H 4.921301 7.361776 7.953640 3.615735 5.600699 41 H 6.556094 4.511077 2.589297 2.247398 3.768671 42 H 8.866829 4.503122 2.594368 5.988346 6.116454 43 H 7.359820 2.554423 4.507282 5.764140 5.441633 44 H 4.149908 2.310157 6.143988 3.358791 2.072648 45 H 3.491408 3.838469 6.765823 2.722264 2.042161 46 H 4.205777 4.649470 5.472871 2.618298 5.172280 47 H 3.463362 4.388214 6.570836 3.938015 5.954073 48 H 4.608649 3.470419 4.877692 3.354518 5.254031 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432702 6.421977 0.000000 9 N 9.167882 11.250882 7.627893 0.000000 10 C 1.320751 1.357191 5.724954 9.937427 0.000000 11 C 2.201712 1.320922 5.658056 11.327534 2.085035 12 C 2.430045 3.599430 3.369505 10.037841 3.468639 13 C 3.295637 4.406513 2.967146 10.005784 4.286204 14 C 4.604418 5.890077 2.476141 10.045527 5.721691 15 C 5.732892 6.922340 3.169622 10.357286 6.774188 16 C 4.703131 6.422221 1.304069 8.888480 5.974159 17 C 6.016668 8.029663 2.305341 7.756307 7.332730 18 C 5.229316 7.356199 1.377481 6.858899 6.534016 19 C 8.234067 10.375673 6.482781 1.162331 9.088831 20 C 5.617020 7.854540 2.461083 5.390126 6.837871 21 C 6.532530 8.786168 3.730604 4.829831 7.710110 22 C 7.256541 9.507082 4.874957 3.508159 8.325516 23 C 7.178984 9.386466 5.085959 2.591288 8.153326 24 C 6.353551 8.517248 4.248164 3.509501 7.328841 25 C 5.520116 7.712351 2.867501 4.831652 6.629942 26 C 4.026909 4.366233 4.423737 11.341231 4.655000 27 C 4.401388 4.470751 5.181131 11.509713 4.777756 28 C 5.487586 5.048506 6.530433 12.823740 5.627095 29 C 6.179174 5.509492 7.204390 13.913100 6.302382 30 C 5.919175 5.420669 6.684939 13.783887 6.209307 31 C 4.911724 4.869184 5.359638 12.563993 5.435428 32 H 2.099964 2.150013 6.343731 9.637427 1.081812 33 H 3.230454 2.148390 6.153125 12.272724 3.145201 34 H 3.239207 5.016502 1.915226 8.159882 4.374936 35 H 5.082499 6.127471 3.320758 10.942018 6.139299 36 H 6.885777 8.919607 3.349170 7.712395 8.186275 37 H 6.903102 9.113015 4.071775 5.633643 8.106189 38 H 8.089271 10.321543 5.833803 3.489793 9.127167 39 H 6.612031 8.660179 4.888190 3.492685 7.465468 40 H 5.106233 7.190645 2.519931 5.646308 6.192156 41 H 4.190429 4.534423 4.924462 10.702248 4.578475 42 H 7.127014 6.235610 8.277835 14.915011 7.128106 43 H 6.715616 6.093735 7.445780 14.696241 6.979274 44 H 3.257738 3.958142 4.082531 10.968945 4.115928 45 H 2.515374 4.185040 2.759197 9.212361 3.745351 46 H 5.631218 6.950418 2.986337 9.629691 6.655986 47 H 6.631676 7.912922 3.468299 10.537651 7.735495 48 H 6.078915 6.931771 4.176435 11.319071 6.977642 11 12 13 14 15 11 C 0.000000 12 C 2.521872 0.000000 13 C 3.376533 1.552397 0.000000 14 C 4.787699 2.542295 1.564005 0.000000 15 C 5.880977 3.914509 2.559521 1.532902 0.000000 16 C 5.443591 2.965459 2.519294 1.503169 2.479273 17 C 7.205476 4.782410 4.812483 3.912268 4.669817 18 C 6.664830 4.379530 4.265430 3.667799 4.343454 19 C 10.365980 8.961034 8.922409 8.914776 9.256530 20 C 7.379213 5.359554 5.278039 4.930213 5.474256 21 C 8.372987 6.405228 6.524677 6.142692 6.763627 22 C 9.251435 7.484163 7.590659 7.340291 7.878856 23 C 9.248097 7.672094 7.623012 7.538121 7.927635 24 C 8.357934 6.825578 6.590665 6.593845 6.867452 25 C 7.380950 5.626802 5.335127 5.232164 5.557876 26 C 3.298506 2.514215 1.523577 2.534634 2.995324 27 C 3.715528 3.581481 2.532380 3.619857 3.661983 28 C 4.379182 4.721707 3.806811 4.767104 4.655390 29 C 4.687710 5.080769 4.350507 5.121815 5.094896 30 C 4.358262 4.392345 3.848281 4.420286 4.636204 31 C 3.667638 3.108356 2.562042 3.123454 3.614979 32 H 3.129842 4.455190 5.212036 6.625423 7.624780 33 H 1.081178 2.857386 3.579641 4.861530 5.901345 34 H 4.378947 2.657120 1.921960 2.475972 3.068862 35 H 4.904646 2.737496 2.167646 1.093602 2.154212 36 H 8.124732 5.740407 5.871781 4.948578 5.669377 37 H 8.619783 6.560890 6.817962 6.309404 7.041044 38 H 10.091755 8.347311 8.553619 8.271857 8.857511 39 H 8.603935 7.281070 6.931191 7.069754 7.210118 40 H 6.826429 5.136028 4.615927 4.606994 4.786447 41 H 4.003436 3.821819 2.723783 3.860112 3.813776 42 H 5.520008 6.128684 5.434352 6.172796 6.059303 43 H 5.007395 5.073218 4.697539 5.095314 5.349515 44 H 2.723474 1.091316 2.188170 2.813057 4.223484 45 H 3.300829 1.091452 2.176489 2.731042 4.174186 46 H 6.060759 4.218442 2.781335 2.167862 1.092443 47 H 6.834319 4.708121 3.511275 2.170683 1.092973 48 H 5.862035 4.237242 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735482 6.607681 5.696574 0.000000 20 C 3.594579 2.534476 1.468873 4.227796 0.000000 21 C 4.719648 3.026242 2.501491 3.716134 1.402242 22 C 5.975446 4.403586 3.772379 2.451177 2.423296 23 C 6.322857 5.203692 4.267626 1.428957 2.798839 24 C 5.540656 4.941978 3.762320 2.451604 2.423591 25 C 4.157488 3.762160 2.485095 3.717191 1.401621 26 C 3.860761 6.240902 5.750923 10.286365 6.758529 27 C 4.869056 7.231767 6.548129 10.520071 7.364669 28 C 6.123420 8.524277 7.900750 11.855020 8.744371 29 C 6.573607 8.983664 8.547367 12.904733 9.541988 30 C 5.868580 8.213066 7.959343 12.724444 9.089805 31 C 4.527047 6.851262 6.606912 11.483767 7.761483 32 H 6.758525 7.930711 7.043809 8.882563 7.136744 33 H 5.722541 7.619986 7.213248 11.281420 8.075562 34 H 2.430955 4.179088 3.163857 7.097584 3.775256 35 H 2.118737 4.261009 4.330079 9.797716 5.699552 36 H 3.489918 1.080586 2.214891 6.603709 2.938925 37 H 4.826193 2.738199 2.728272 4.581820 2.162382 38 H 6.863472 5.067055 4.646696 2.673227 3.406843 39 H 6.182873 5.881439 4.632027 2.674419 3.407154 40 H 3.778450 4.032863 2.685237 4.591847 2.151397 41 H 4.886260 7.128788 6.269240 9.755600 6.899046 42 H 7.638087 10.050614 9.624049 13.922550 10.612540 43 H 6.513910 8.773880 8.661450 13.618665 9.866639 44 H 3.379849 5.136019 5.003910 9.876010 6.124090 45 H 2.551913 3.918853 3.530740 8.121787 4.475411 46 H 2.763979 4.793448 4.183914 8.566045 5.079270 47 H 2.689682 4.480793 4.392780 9.428157 5.578143 48 H 3.434282 5.703978 5.399762 10.234444 6.521950 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426821 1.400862 0.000000 25 C 2.414528 2.788911 2.410298 1.385655 0.000000 26 C 8.032264 9.073210 9.026370 7.917259 6.706570 27 C 8.697568 9.605113 9.358696 8.136131 7.051316 28 C 10.080362 10.988224 10.717690 9.473444 8.413008 29 C 10.841538 11.849054 11.704909 10.515428 9.373675 30 C 10.323894 11.431283 11.449936 10.355100 9.124451 31 C 8.970097 10.101239 10.181092 9.138476 7.876124 32 H 7.917261 8.365108 8.089089 7.319453 6.812110 33 H 9.096762 10.059831 10.113528 9.206183 8.149315 34 H 5.106757 6.000223 5.844640 4.726405 3.533572 35 H 6.800758 8.070081 8.397958 7.541050 6.166342 36 H 2.928511 4.248980 5.272023 5.286255 4.290068 37 H 1.085087 2.132820 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158354 3.409018 3.873519 39 H 3.873716 3.409324 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394009 2.142932 1.084233 41 H 8.249616 9.042513 8.664810 7.390208 6.406702 42 H 11.918950 12.915476 12.742528 11.532528 10.412686 43 H 11.054229 12.213825 12.315569 11.266702 10.003438 44 H 7.090893 8.248182 8.557979 7.779311 6.543217 45 H 5.418997 6.518643 6.814169 6.092875 4.902383 46 H 6.434514 7.421073 7.300060 6.144451 4.914861 47 H 6.773537 7.929190 8.084595 7.121593 5.810556 48 H 7.826553 8.928638 8.928154 7.816282 6.534879 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395956 2.380279 2.723385 2.395500 1.384939 32 H 5.626327 5.611827 6.434456 7.199672 7.211736 33 H 3.139077 3.651100 4.059720 4.058425 3.592998 34 H 3.193685 3.609096 4.993778 5.875526 5.632160 35 H 2.761127 4.038797 4.995883 5.052050 4.099011 36 H 7.294962 8.307922 9.595263 10.023950 9.208586 37 H 8.336558 9.142970 10.512610 11.160026 10.517964 38 H 10.052549 10.629944 12.015203 12.846596 12.382729 39 H 8.139580 8.173549 9.456764 10.591348 10.572963 40 H 5.885263 6.113538 7.452905 8.462761 8.305561 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411440 3.870182 3.380227 2.164331 1.084429 44 H 2.738362 3.986807 4.924684 4.980567 4.046572 45 H 3.459715 4.486825 5.711446 6.134234 5.429871 46 H 3.321290 3.651943 4.734076 5.439954 5.222884 47 H 4.004645 4.723694 5.636628 5.958194 5.404401 48 H 2.663037 3.187347 3.924797 4.234170 3.847348 31 32 33 34 35 31 C 0.000000 32 H 6.474754 0.000000 33 H 3.096632 4.161173 0.000000 34 H 4.431781 5.006257 4.955038 0.000000 35 H 2.827930 7.117712 4.774114 3.479570 0.000000 36 H 7.848883 8.734545 8.544546 5.221372 5.204330 37 H 9.140966 8.379700 9.278514 5.636682 6.814515 38 H 11.036732 9.124305 10.903887 7.024789 8.939329 39 H 9.433573 7.367171 9.477031 5.013423 8.079073 40 H 7.116466 6.442387 7.555891 2.745125 5.623858 41 H 3.368759 5.269186 4.209877 3.169421 4.519594 42 H 3.389588 7.981397 4.825440 6.929591 6.059131 43 H 2.135596 8.002050 4.102808 6.553201 4.570975 44 H 2.802974 5.152987 2.684249 3.639717 2.561263 45 H 4.102919 4.594118 3.789916 2.552692 3.023432 46 H 4.246931 7.399141 6.235491 2.645298 3.062039 47 H 4.425972 8.583120 6.822660 3.878726 2.513590 48 H 3.064510 7.871973 5.722020 3.742025 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306218 0.000000 38 H 4.708667 2.457352 0.000000 39 H 6.300857 4.958543 4.304358 0.000000 40 H 4.762393 4.299320 4.957737 2.473260 0.000000 41 H 8.205808 8.805930 10.089091 7.325643 5.423816 42 H 11.086978 12.243206 13.918287 11.567047 9.481660 43 H 9.720084 11.164980 13.133975 11.536900 9.226408 44 H 6.026955 7.105362 9.057765 8.292694 6.097756 45 H 4.824261 5.524376 7.339461 6.662735 4.587111 46 H 5.804900 6.869970 8.446130 6.371994 4.036520 47 H 5.371486 6.958544 8.857925 7.541282 5.154918 48 H 6.700657 8.106383 9.918049 8.081861 5.697044 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953017 2.522812 0.000000 44 H 4.472758 5.980393 4.525140 0.000000 45 H 4.562844 7.193157 6.080591 1.772827 0.000000 46 H 3.490849 6.395494 6.058331 4.762409 4.401568 47 H 4.892009 6.872569 5.984576 4.908076 4.821359 48 H 3.550088 5.131422 4.545184 4.413757 4.734833 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305668 0.0724292 0.0656208 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9868758680 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2020. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3387 3326. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2020. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2603 447. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 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 -0.000000055 -0.000000011 0.000000013 2 9 0.000000186 0.000000701 0.000000396 3 9 0.000000099 0.000000863 0.000000183 4 8 0.000000021 0.000000110 -0.000000142 5 7 -0.000000017 0.000000027 0.000000524 6 7 0.000000318 -0.000000304 0.000000503 7 7 0.000000284 -0.000000046 0.000000799 8 7 -0.000000024 -0.000000167 -0.000000224 9 7 -0.000000403 -0.000001513 -0.000000766 10 6 0.000000289 -0.000000231 0.000000556 11 6 0.000000427 0.000000104 0.000000720 12 6 0.000000335 0.000000055 0.000000282 13 6 0.000000152 0.000000398 0.000000185 14 6 0.000000021 0.000000248 -0.000000069 15 6 -0.000000135 0.000000535 -0.000000243 16 6 -0.000000169 0.000000138 -0.000000263 17 6 -0.000000070 -0.000000202 -0.000000390 18 6 -0.000000287 -0.000000420 0.000000061 19 6 -0.000000310 -0.000001350 -0.000000651 20 6 -0.000000234 -0.000000549 -0.000000386 21 6 -0.000000235 -0.000000782 -0.000000572 22 6 -0.000000291 -0.000001027 -0.000000505 23 6 -0.000000371 -0.000001044 -0.000000514 24 6 -0.000000333 -0.000000815 -0.000000714 25 6 -0.000000294 -0.000000581 -0.000000440 26 6 0.000000169 0.000000502 0.000000195 27 6 0.000000149 0.000000544 0.000000114 28 6 0.000000072 0.000000849 0.000000203 29 6 0.000000259 0.000000988 0.000000387 30 6 0.000000263 0.000000945 0.000000438 31 6 0.000000110 0.000000800 0.000000257 32 1 0.000000264 -0.000000436 0.000000644 33 1 0.000000357 0.000000348 0.000000783 34 1 -0.000000072 -0.000000058 0.000000008 35 1 0.000000055 0.000000501 0.000000060 36 1 -0.000000083 -0.000000392 -0.000000346 37 1 -0.000000150 -0.000000803 -0.000000336 38 1 -0.000000268 -0.000001226 -0.000000502 39 1 -0.000000310 -0.000000864 -0.000000620 40 1 -0.000000230 -0.000000430 -0.000000479 41 1 0.000000026 0.000000435 0.000000067 42 1 0.000000252 0.000001184 0.000000450 43 1 0.000000287 0.000001111 0.000000543 44 1 0.000000222 0.000000221 0.000000444 45 1 0.000000081 -0.000000050 0.000000357 46 1 -0.000000130 0.000000419 -0.000000379 47 1 -0.000000161 0.000000552 -0.000000400 48 1 -0.000000065 0.000000720 -0.000000231 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001513 RMS 0.000000482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000162 RMS 0.000000046 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= -4.05D-11 DEPred=-1.41D-11 R= 2.87D+00 Trust test= 2.87D+00 RLast= 8.00D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 ITU= -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00208 0.00314 0.00342 0.00420 0.00693 Eigenvalues --- 0.00849 0.00956 0.01331 0.01483 0.01655 Eigenvalues --- 0.01805 0.01915 0.02037 0.02072 0.02078 Eigenvalues --- 0.02139 0.02150 0.02169 0.02184 0.02194 Eigenvalues --- 0.02203 0.02211 0.02219 0.02236 0.02242 Eigenvalues --- 0.02261 0.02269 0.02286 0.02295 0.02405 Eigenvalues --- 0.02449 0.02500 0.03199 0.04546 0.04780 Eigenvalues --- 0.04888 0.05064 0.05448 0.05546 0.05598 Eigenvalues --- 0.05845 0.05929 0.06537 0.06701 0.07449 Eigenvalues --- 0.07472 0.08510 0.08659 0.09840 0.12720 Eigenvalues --- 0.14921 0.15364 0.15819 0.15903 0.15961 Eigenvalues --- 0.15993 0.16001 0.16002 0.16010 0.16019 Eigenvalues --- 0.16028 0.16098 0.16137 0.16943 0.18126 Eigenvalues --- 0.19091 0.19489 0.20764 0.21668 0.22109 Eigenvalues --- 0.22191 0.22859 0.23070 0.23505 0.23795 Eigenvalues --- 0.24234 0.24562 0.24804 0.24900 0.25010 Eigenvalues --- 0.25114 0.25378 0.25755 0.26233 0.26706 Eigenvalues --- 0.27493 0.28591 0.29548 0.29970 0.30756 Eigenvalues --- 0.32719 0.33564 0.34462 0.34500 0.34552 Eigenvalues --- 0.34685 0.34731 0.34786 0.35066 0.35349 Eigenvalues --- 0.35419 0.35446 0.35482 0.35496 0.35556 Eigenvalues --- 0.35679 0.35915 0.35996 0.36440 0.37006 Eigenvalues --- 0.39749 0.40964 0.41539 0.42242 0.42531 Eigenvalues --- 0.42975 0.44035 0.45490 0.45689 0.46795 Eigenvalues --- 0.46915 0.46964 0.47452 0.47718 0.47839 Eigenvalues --- 0.48076 0.48761 0.49269 0.51544 0.51823 Eigenvalues --- 0.52971 0.54203 0.54352 0.56791 0.59576 Eigenvalues --- 0.62415 0.68012 1.26607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 172 171 170 169 168 167 166 165 164 163 RFO step: Lambda=-3.94070461D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08477187D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002425 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 0.00000 0.00000 0.00000 0.00000 3.27903 R2 3.23777 -0.00000 0.00000 -0.00000 -0.00000 3.23777 R3 2.55707 0.00000 0.00000 0.00000 0.00000 2.55707 R4 2.53667 -0.00000 0.00000 0.00000 0.00000 2.53667 R5 2.64916 0.00000 0.00000 -0.00000 -0.00000 2.64916 R6 1.84578 0.00000 0.00000 0.00000 0.00000 1.84578 R7 2.54818 0.00000 0.00000 0.00000 0.00000 2.54818 R8 2.54156 -0.00000 0.00000 0.00000 0.00000 2.54156 R9 2.72919 -0.00000 0.00000 -0.00000 -0.00000 2.72919 R10 2.49586 0.00000 0.00000 -0.00000 -0.00000 2.49586 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49618 -0.00000 0.00000 -0.00000 -0.00000 2.49618 R13 2.46433 0.00000 0.00000 0.00000 0.00000 2.46433 R14 2.60306 0.00000 0.00000 0.00000 0.00000 2.60306 R15 2.19649 0.00000 0.00000 -0.00000 -0.00000 2.19649 R16 2.04433 -0.00000 0.00000 -0.00000 -0.00000 2.04433 R17 2.04313 -0.00000 0.00000 0.00000 0.00000 2.04313 R18 2.93361 -0.00000 0.00000 -0.00000 -0.00000 2.93360 R19 2.06229 0.00000 0.00000 0.00000 0.00000 2.06229 R20 2.06255 0.00000 0.00000 0.00000 0.00000 2.06255 R21 2.95554 0.00000 0.00000 0.00000 0.00000 2.95554 R22 2.87914 0.00000 0.00000 0.00000 0.00000 2.87914 R23 2.89677 -0.00000 0.00000 -0.00000 -0.00000 2.89676 R24 2.84058 0.00000 0.00000 -0.00000 -0.00000 2.84058 R25 2.06661 0.00000 0.00000 0.00000 0.00000 2.06661 R26 2.06442 0.00000 0.00000 0.00000 0.00000 2.06442 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59095 -0.00000 0.00000 -0.00000 -0.00000 2.59094 R30 2.04201 -0.00000 0.00000 -0.00000 -0.00000 2.04201 R31 2.77577 -0.00000 0.00000 -0.00000 -0.00000 2.77577 R32 2.70034 0.00000 0.00000 0.00000 0.00000 2.70034 R33 2.64985 -0.00000 0.00000 -0.00000 -0.00000 2.64985 R34 2.64868 -0.00000 0.00000 0.00000 0.00000 2.64868 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05052 -0.00000 0.00000 0.00000 0.00000 2.05052 R37 2.64918 0.00000 0.00000 -0.00000 -0.00000 2.64918 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64725 0.00000 0.00000 0.00000 0.00000 2.64725 R40 2.61851 -0.00000 0.00000 -0.00000 -0.00000 2.61851 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 2.63625 0.00000 0.00000 -0.00000 -0.00000 2.63625 R44 2.63798 0.00000 0.00000 0.00000 0.00000 2.63798 R45 2.61936 -0.00000 0.00000 0.00000 0.00000 2.61936 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61876 -0.00000 0.00000 -0.00000 -0.00000 2.61876 R48 2.62818 -0.00000 0.00000 0.00000 0.00000 2.62818 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61715 -0.00000 0.00000 -0.00000 -0.00000 2.61715 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56465 0.00000 0.00000 0.00000 0.00000 1.56465 A2 1.85758 -0.00000 0.00000 0.00000 0.00000 1.85758 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.11036 0.00000 0.00000 0.00000 0.00000 2.11036 A5 2.25826 -0.00000 0.00000 -0.00000 -0.00000 2.25826 A6 1.78747 -0.00000 0.00000 -0.00000 -0.00000 1.78747 A7 1.78454 0.00000 0.00000 -0.00000 -0.00000 1.78454 A8 1.96018 0.00000 0.00000 -0.00000 -0.00000 1.96018 A9 2.01053 0.00000 0.00000 0.00000 0.00000 2.01053 A10 2.12142 -0.00000 0.00000 -0.00000 -0.00000 2.12142 A11 2.15121 -0.00000 0.00000 -0.00000 -0.00000 2.15121 A12 1.92827 0.00000 0.00000 0.00000 0.00000 1.92827 A13 2.14580 -0.00000 0.00000 -0.00000 -0.00000 2.14580 A14 2.20906 -0.00000 0.00000 -0.00000 -0.00000 2.20906 A15 1.96613 0.00000 0.00000 0.00000 0.00000 1.96613 A16 1.90001 -0.00000 0.00000 -0.00000 -0.00000 1.90001 A17 1.85811 -0.00000 0.00000 0.00000 0.00000 1.85811 A18 1.92877 -0.00000 0.00000 -0.00000 -0.00000 1.92877 A19 1.91261 -0.00000 0.00000 0.00000 0.00000 1.91261 A20 1.89580 0.00000 0.00000 -0.00000 -0.00000 1.89580 A21 1.91772 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000140 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.410357D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963931 7.975233 6.692537 2 9 0 -2.001262 10.812194 2.800646 3 9 0 2.380793 9.369815 -0.041608 4 8 0 1.081694 8.427953 4.472777 5 7 0 1.113060 11.199950 5.092892 6 7 0 2.115477 10.927999 5.952825 7 7 0 2.702488 12.609295 4.559578 8 7 0 -0.488442 7.381186 6.490047 9 7 0 3.763521 4.213868 11.973991 10 6 0 3.041953 11.797871 5.593175 11 6 0 1.480423 12.199218 4.271087 12 6 0 -0.110829 10.433497 5.113689 13 6 0 -0.055746 9.193708 4.181044 14 6 0 -1.351871 8.340592 4.376921 15 6 0 -1.362350 7.116075 3.454838 16 6 0 -1.474215 7.892838 5.806629 17 6 0 -2.183561 7.277737 8.049043 18 6 0 -0.863941 7.032996 7.768803 19 6 0 2.979740 4.694534 11.262892 20 6 0 0.123597 6.439555 8.679948 21 6 0 -0.114769 6.363662 10.059695 22 6 0 0.815698 5.790174 10.909670 23 6 0 2.015253 5.284745 10.389202 24 6 0 2.268872 5.362423 9.013681 25 6 0 1.328758 5.935253 8.172199 26 6 0 0.065415 9.648017 2.731833 27 6 0 1.181928 9.294130 1.974005 28 6 0 1.294468 9.726224 0.661789 29 6 0 0.328220 10.510804 0.052517 30 6 0 -0.790361 10.871021 0.796339 31 6 0 -0.900856 10.438656 2.107410 32 1 0 3.995477 11.851797 6.101309 33 1 0 0.834184 12.593237 3.499031 34 1 0 0.907116 7.988419 5.327388 35 1 0 -2.211777 8.973381 4.140053 36 1 0 -2.733603 7.070141 8.955698 37 1 0 -1.028468 6.771475 10.479523 38 1 0 0.624289 5.738295 11.976024 39 1 0 3.197548 4.971604 8.611797 40 1 0 1.519897 5.989475 7.106325 41 1 0 1.956954 8.682332 2.418512 42 1 0 0.450738 10.829930 -0.976323 43 1 0 -1.578963 11.482783 0.372262 44 1 0 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6.330188 9.522014 4.977406 5.915260 18 C 2.540889 6.344952 8.774482 4.073719 5.332217 19 C 8.184030 11.569172 12.247804 7.977885 9.158266 20 C 3.980067 7.628970 9.473483 4.750996 6.042133 21 C 4.696024 8.720211 10.830563 6.075070 7.040340 22 C 6.069949 9.945462 11.627289 6.961482 7.949152 23 C 6.759905 10.211330 11.208176 6.764272 7.990902 24 C 6.292591 9.302464 9.903028 5.605949 7.126374 25 C 4.977760 7.982929 8.964910 4.467697 6.102925 26 C 5.259497 2.373014 3.623582 2.356324 3.013412 27 C 6.418113 3.622230 2.346423 2.646539 3.655728 28 C 7.587480 4.076257 1.342347 4.031676 4.673270 29 C 7.833087 3.615181 2.350270 4.944157 5.147454 30 C 6.919187 2.342432 3.607214 4.794723 4.710793 31 C 5.598940 1.353145 4.065700 3.683530 3.680832 32 H 7.988157 6.923585 6.819301 4.781731 3.122521 33 H 6.778651 3.420469 5.031757 4.284744 2.135278 34 H 4.104730 4.776693 5.736383 0.976743 3.226660 35 H 2.842043 2.284636 6.223756 3.354869 4.113399 36 H 2.448293 7.240438 10.601748 6.041252 6.839109 37 H 4.419990 8.731488 11.360837 6.578578 7.294746 38 H 6.767159 10.808585 12.676620 7.983870 8.800345 39 H 7.118228 9.742155 9.741292 5.792640 7.451180 40 H 4.921297 7.361796 7.953665 3.615767 5.600757 41 H 6.556095 4.511077 2.589298 2.247397 3.768669 42 H 8.866830 4.503122 2.594367 5.988346 6.116449 43 H 7.359818 2.554423 4.507282 5.764140 5.441629 44 H 4.149895 2.310159 6.143988 3.358791 2.072646 45 H 3.491399 3.838473 6.765822 2.722265 2.042161 46 H 4.205785 4.649470 5.472875 2.618294 5.172280 47 H 3.463373 4.388216 6.570840 3.938013 5.954074 48 H 4.608655 3.470421 4.877696 3.354515 5.254031 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432706 6.421983 0.000000 9 N 9.167881 11.250889 7.627892 0.000000 10 C 1.320751 1.357191 5.724960 9.937433 0.000000 11 C 2.201712 1.320922 5.658060 11.327536 2.085035 12 C 2.430045 3.599429 3.369503 10.037834 3.468639 13 C 3.295631 4.406516 2.967146 10.005780 4.286200 14 C 4.604417 5.890078 2.476140 10.045524 5.721690 15 C 5.732886 6.922343 3.169620 10.357284 6.774184 16 C 4.703133 6.422223 1.304069 8.888479 5.974162 17 C 6.016666 8.029655 2.305341 7.756307 7.332727 18 C 5.229317 7.356198 1.377481 6.858899 6.534018 19 C 8.234066 10.375680 6.482780 1.162331 9.088837 20 C 5.617020 7.854541 2.461083 5.390125 6.837873 21 C 6.532499 8.786134 3.730600 4.829832 7.710079 22 C 7.256513 9.507053 4.874954 3.508159 8.325488 23 C 7.178983 9.386471 5.085958 2.591289 8.153330 24 C 6.353581 8.517288 4.248166 3.509500 7.328881 25 C 5.520150 7.712392 2.867504 4.831652 6.629984 26 C 4.026897 4.366231 4.423737 11.341227 4.654989 27 C 4.401369 4.470751 5.181131 11.509709 4.777740 28 C 5.487566 5.048503 6.530433 12.823736 5.627076 29 C 6.179157 5.509485 7.204390 13.913096 6.302363 30 C 5.919163 5.420661 6.684939 13.783883 6.209293 31 C 4.911715 4.869178 5.359638 12.563989 5.435417 32 H 2.099964 2.150013 6.343738 9.637435 1.081812 33 H 3.230455 2.148390 6.153128 12.272725 3.145201 34 H 3.239203 5.016512 1.915226 8.159878 4.374939 35 H 5.082500 6.127469 3.320758 10.942017 6.139298 36 H 6.885775 8.919596 3.349169 7.712393 8.186271 37 H 6.903048 9.112953 4.071768 5.633644 8.106131 38 H 8.089226 10.321493 5.833799 3.489794 9.127119 39 H 6.612083 8.660248 4.888194 3.492683 7.465534 40 H 5.106299 7.190720 2.519937 5.646308 6.192232 41 H 4.190408 4.534427 4.924463 10.702244 4.578459 42 H 7.126996 6.235601 8.277836 14.915007 7.128086 43 H 6.715606 6.093724 7.445779 14.696237 6.979260 44 H 3.257741 3.958138 4.082526 10.968936 4.115929 45 H 2.515381 4.185041 2.759195 9.212353 3.745355 46 H 5.631209 6.950422 2.986335 9.629688 6.655981 47 H 6.631672 7.912925 3.468297 10.537649 7.735493 48 H 6.078906 6.931772 4.176433 11.319068 6.977636 11 12 13 14 15 11 C 0.000000 12 C 2.521871 0.000000 13 C 3.376538 1.552397 0.000000 14 C 4.787702 2.542295 1.564006 0.000000 15 C 5.880983 3.914509 2.559521 1.532902 0.000000 16 C 5.443591 2.965457 2.519294 1.503169 2.479273 17 C 7.205463 4.782399 4.812479 3.912269 4.669822 18 C 6.664826 4.379522 4.265427 3.667799 4.343456 19 C 10.365981 8.961027 8.922405 8.914774 9.256528 20 C 7.379210 5.359545 5.278035 4.930212 5.474257 21 C 8.372952 6.405197 6.524659 6.142687 6.763632 22 C 9.251405 7.484136 7.590644 7.340286 7.878860 23 C 9.248097 7.672086 7.623008 7.538120 7.927633 24 C 8.357966 6.825591 6.590673 6.593846 6.867445 25 C 7.380984 5.626819 5.335138 5.232166 5.557868 26 C 3.298512 2.514215 1.523577 2.534635 2.995326 27 C 3.715538 3.581480 2.532380 3.619859 3.661985 28 C 4.379191 4.721706 3.806811 4.767105 4.655393 29 C 4.687713 5.080769 4.350507 5.121816 5.094899 30 C 4.358261 4.392346 3.848281 4.420287 4.636206 31 C 3.667638 3.108357 2.562043 3.123455 3.614981 32 H 3.129842 4.455190 5.212031 6.625421 7.624774 33 H 1.081178 2.857385 3.579652 4.861534 5.901357 34 H 4.378959 2.657120 1.921961 2.475972 3.068860 35 H 4.904644 2.737497 2.167646 1.093602 2.154212 36 H 8.124717 5.740395 5.871778 4.948579 5.669383 37 H 8.619721 6.560841 6.817934 6.309395 7.041053 38 H 10.091706 8.347272 8.553597 8.271851 8.857518 39 H 8.603992 7.281098 6.931209 7.069758 7.210108 40 H 6.826495 5.136068 4.615954 4.607000 4.786432 41 H 4.003449 3.821817 2.723782 3.860113 3.813779 42 H 5.520010 6.128684 5.434352 6.172797 6.059306 43 H 5.007391 5.073219 4.697539 5.095315 5.349518 44 H 2.723468 1.091316 2.188169 2.813054 4.223481 45 H 3.300827 1.091453 2.176489 2.731044 4.174187 46 H 6.060766 4.218439 2.781333 2.167862 1.092443 47 H 6.834324 4.708121 3.511275 2.170684 1.092973 48 H 5.862041 4.237242 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735481 6.607681 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719645 3.026245 2.501490 3.716135 1.402242 22 C 5.975444 4.403588 3.772379 2.451178 2.423296 23 C 6.322856 5.203691 4.267625 1.428958 2.798838 24 C 5.540657 4.941974 3.762319 2.451604 2.423591 25 C 4.157490 3.762156 2.485095 3.717191 1.401621 26 C 3.860761 6.240900 5.750921 10.286362 6.758526 27 C 4.869057 7.231766 6.548129 10.520068 7.364667 28 C 6.123421 8.524277 7.900750 11.855017 8.744370 29 C 6.573608 8.983663 8.547366 12.904730 9.541986 30 C 5.868580 8.213063 7.959341 12.724441 9.089802 31 C 4.527047 6.851259 6.606910 11.483763 7.761480 32 H 6.758530 7.930713 7.043814 8.882571 7.136750 33 H 5.722540 7.619969 7.213242 11.281421 8.075557 34 H 2.430956 4.179086 3.163856 7.097581 3.775253 35 H 2.118737 4.261010 4.330079 9.797715 5.699552 36 H 3.489918 1.080586 2.214890 6.603707 2.938924 37 H 4.826187 2.738206 2.728271 4.581821 2.162382 38 H 6.863469 5.067059 4.646696 2.673227 3.406842 39 H 6.182875 5.881435 4.632026 2.674418 3.407154 40 H 3.778453 4.032857 2.685236 4.591847 2.151397 41 H 4.886262 7.128789 6.269240 9.755597 6.899045 42 H 7.638088 10.050613 9.624049 13.922547 10.612538 43 H 6.513910 8.773877 8.661448 13.618661 9.866636 44 H 3.379844 5.136005 5.003900 9.876002 6.124080 45 H 2.551912 3.918840 3.530731 8.121779 4.475401 46 H 2.763980 4.793454 4.183917 8.566042 5.079271 47 H 2.689683 4.480803 4.392784 9.428156 5.578144 48 H 3.434282 5.703983 5.399763 10.234442 6.521950 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426822 1.400862 0.000000 25 C 2.414528 2.788912 2.410298 1.385654 0.000000 26 C 8.032248 9.073196 9.026367 7.917268 6.706581 27 C 8.697554 9.605100 9.358693 8.136141 7.051328 28 C 10.080348 10.988211 10.717688 9.473453 8.413020 29 C 10.841524 11.849041 11.704906 10.515437 9.373686 30 C 10.323879 11.431269 11.449933 10.355108 9.124461 31 C 8.970081 10.101224 10.181089 9.138484 7.876134 32 H 7.917232 8.365083 8.089097 7.319498 6.812156 33 H 9.096726 10.059800 10.113527 9.206213 8.149346 34 H 5.106742 6.000210 5.844637 4.726413 3.533585 35 H 6.800753 8.070076 8.397957 7.541052 6.166345 36 H 2.928518 4.248984 5.272021 5.286248 4.290061 37 H 1.085087 2.132821 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158353 3.409018 3.873519 39 H 3.873716 3.409324 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394010 2.142933 1.084233 41 H 8.249602 9.042500 8.664807 7.390218 6.406714 42 H 11.918936 12.915463 12.742525 11.532537 10.412696 43 H 11.054213 12.213811 12.315566 11.266710 10.003447 44 H 7.090861 8.248153 8.557970 7.779321 6.543230 45 H 5.418963 6.518613 6.814160 6.092887 4.902400 46 H 6.434521 7.421079 7.300058 6.144442 4.914852 47 H 6.773550 7.929201 8.084595 7.121580 5.810542 48 H 7.826557 8.928640 8.928152 7.816276 6.534873 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395957 2.380279 2.723385 2.395500 1.384939 32 H 5.626313 5.611805 6.434429 7.199647 7.211718 33 H 3.139096 3.651129 4.059750 4.058447 3.593009 34 H 3.193686 3.609097 4.993778 5.875527 5.632161 35 H 2.761126 4.038797 4.995883 5.052050 4.099010 36 H 7.294960 8.307921 9.595263 10.023949 9.208584 37 H 8.336531 9.142946 10.512586 11.160001 10.517938 38 H 10.052528 10.629925 12.015183 12.846576 12.382708 39 H 8.139598 8.173569 9.456783 10.591367 10.572981 40 H 5.885289 6.113565 7.452930 8.462784 8.305583 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411441 3.870182 3.380227 2.164331 1.084430 44 H 2.738361 3.986807 4.924684 4.980568 4.046573 45 H 3.459716 4.486824 5.711446 6.134234 5.429872 46 H 3.321290 3.651945 4.734079 5.439957 5.222886 47 H 4.004647 4.723697 5.636631 5.958198 5.404404 48 H 2.663039 3.187350 3.924801 4.234174 3.847351 31 32 33 34 35 31 C 0.000000 32 H 6.474741 0.000000 33 H 3.096642 4.161173 0.000000 34 H 4.431781 5.006258 4.955054 0.000000 35 H 2.827929 7.117711 4.774112 3.479570 0.000000 36 H 7.848880 8.734546 8.544525 5.221370 5.204331 37 H 9.140939 8.379645 9.278450 5.636659 6.814505 38 H 11.036711 9.124258 10.903838 7.024771 8.939322 39 H 9.433590 7.367245 9.477086 5.013441 8.079079 40 H 7.116489 6.442466 7.555954 2.745158 5.623865 41 H 3.368759 5.269163 4.209907 3.169421 4.519594 42 H 3.389588 7.981369 4.825461 6.929592 6.059130 43 H 2.135596 8.002033 4.102813 6.553202 4.570974 44 H 2.802975 5.152989 2.684238 3.639716 2.561260 45 H 4.102921 4.594125 3.789911 2.552692 3.023435 46 H 4.246932 7.399133 6.235506 2.645294 3.062038 47 H 4.425974 8.583116 6.822668 3.878725 2.513591 48 H 3.064512 7.871963 5.722035 3.742023 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306237 0.000000 38 H 4.708675 2.457353 0.000000 39 H 6.300848 4.958543 4.304358 0.000000 40 H 4.762382 4.299319 4.957738 2.473261 0.000000 41 H 8.205808 8.805907 10.089072 7.325664 5.423844 42 H 11.086978 12.243182 13.918267 11.567065 9.481683 43 H 9.720081 11.164953 13.133954 11.536917 9.226428 44 H 6.026940 7.105311 9.057725 8.292719 6.097789 45 H 4.824248 5.524322 7.339420 6.662762 4.587152 46 H 5.804908 6.869981 8.446139 6.371980 4.036500 47 H 5.371497 6.958566 8.857942 7.541261 5.154889 48 H 6.700663 8.106389 9.918053 8.081853 5.697032 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953018 2.522813 0.000000 44 H 4.472757 5.980393 4.525141 0.000000 45 H 4.562842 7.193157 6.080593 1.772827 0.000000 46 H 3.490851 6.395497 6.058333 4.762405 4.401567 47 H 4.892011 6.872574 5.984579 4.908075 4.821360 48 H 3.550090 5.131426 4.545187 4.413756 4.734834 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305668 0.0724292 0.0656209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9870715921 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= 0.000028 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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3175. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3300 3034. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3175. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2431 611. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 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 -0.000000012 0.000000078 -0.000000189 2 9 0.000000221 0.000000695 0.000000431 3 9 0.000000116 0.000000842 0.000000180 4 8 -0.000000004 0.000000126 0.000000093 5 7 0.000000396 -0.000000054 0.000000482 6 7 0.000000135 -0.000000220 0.000000468 7 7 0.000000409 -0.000000101 0.000000838 8 7 -0.000000029 -0.000000128 -0.000000200 9 7 -0.000000430 -0.000001504 -0.000000779 10 6 0.000000291 -0.000000188 0.000000609 11 6 0.000000307 0.000000214 0.000000651 12 6 0.000000010 0.000000145 0.000000400 13 6 0.000000006 0.000000119 0.000000081 14 6 -0.000000009 0.000000433 -0.000000068 15 6 -0.000000088 0.000000507 -0.000000303 16 6 -0.000000083 0.000000104 -0.000000079 17 6 -0.000000198 -0.000000311 -0.000000153 18 6 -0.000000153 -0.000000238 -0.000000507 19 6 -0.000000430 -0.000001269 -0.000000733 20 6 -0.000000168 -0.000000617 -0.000000360 21 6 -0.000000215 -0.000000842 -0.000000264 22 6 -0.000000300 -0.000001063 -0.000000503 23 6 -0.000000256 -0.000001084 -0.000000650 24 6 -0.000000236 -0.000000855 -0.000000453 25 6 -0.000000210 -0.000000591 -0.000000514 26 6 0.000000063 0.000000561 0.000000232 27 6 0.000000077 0.000000601 0.000000149 28 6 0.000000191 0.000000794 0.000000237 29 6 0.000000172 0.000001014 0.000000380 30 6 0.000000239 0.000000976 0.000000400 31 6 0.000000249 0.000000688 0.000000397 32 1 0.000000267 -0.000000445 0.000000645 33 1 0.000000351 0.000000301 0.000000739 34 1 -0.000000034 0.000000012 -0.000000189 35 1 0.000000033 0.000000442 0.000000071 36 1 -0.000000180 -0.000000371 -0.000000302 37 1 -0.000000199 -0.000000830 -0.000000342 38 1 -0.000000297 -0.000001240 -0.000000525 39 1 -0.000000345 -0.000000819 -0.000000659 40 1 -0.000000228 -0.000000400 -0.000000466 41 1 0.000000052 0.000000415 0.000000029 42 1 0.000000242 0.000001192 0.000000423 43 1 0.000000301 0.000001109 0.000000535 44 1 0.000000212 0.000000237 0.000000480 45 1 0.000000165 -0.000000118 0.000000264 46 1 -0.000000170 0.000000394 -0.000000381 47 1 -0.000000155 0.000000574 -0.000000386 48 1 -0.000000075 0.000000715 -0.000000211 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001504 RMS 0.000000480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000150 RMS 0.000000029 Search for a local minimum. Step number 173 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 173 DE= 4.09D-11 DEPred=-1.41D-11 R=-2.90D+00 Trust test=-2.90D+00 RLast= 8.09D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 ITU= -1 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00208 0.00314 0.00342 0.00420 0.00693 Eigenvalues --- 0.00849 0.00956 0.01331 0.01483 0.01655 Eigenvalues --- 0.01805 0.01915 0.02037 0.02072 0.02078 Eigenvalues --- 0.02139 0.02150 0.02169 0.02184 0.02194 Eigenvalues --- 0.02203 0.02211 0.02219 0.02236 0.02242 Eigenvalues --- 0.02261 0.02269 0.02286 0.02295 0.02405 Eigenvalues --- 0.02449 0.02500 0.03199 0.04546 0.04780 Eigenvalues --- 0.04888 0.05064 0.05448 0.05546 0.05598 Eigenvalues --- 0.05845 0.05929 0.06537 0.06701 0.07449 Eigenvalues --- 0.07472 0.08510 0.08659 0.09840 0.12720 Eigenvalues --- 0.14921 0.15364 0.15819 0.15903 0.15961 Eigenvalues --- 0.15993 0.16001 0.16002 0.16010 0.16019 Eigenvalues --- 0.16028 0.16098 0.16137 0.16943 0.18126 Eigenvalues --- 0.19091 0.19489 0.20764 0.21668 0.22109 Eigenvalues --- 0.22191 0.22859 0.23070 0.23505 0.23795 Eigenvalues --- 0.24234 0.24562 0.24804 0.24900 0.25010 Eigenvalues --- 0.25114 0.25378 0.25755 0.26233 0.26706 Eigenvalues --- 0.27493 0.28591 0.29548 0.29970 0.30756 Eigenvalues --- 0.32719 0.33564 0.34462 0.34500 0.34552 Eigenvalues --- 0.34685 0.34731 0.34786 0.35066 0.35349 Eigenvalues --- 0.35419 0.35446 0.35482 0.35496 0.35556 Eigenvalues --- 0.35679 0.35915 0.35996 0.36440 0.37006 Eigenvalues --- 0.39749 0.40964 0.41539 0.42242 0.42531 Eigenvalues --- 0.42975 0.44035 0.45490 0.45689 0.46795 Eigenvalues --- 0.46915 0.46964 0.47452 0.47718 0.47839 Eigenvalues --- 0.48076 0.48761 0.49269 0.51544 0.51823 Eigenvalues --- 0.52971 0.54203 0.54352 0.56791 0.59576 Eigenvalues --- 0.62415 0.68012 1.26607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 173 172 171 170 169 168 167 166 165 164 RFO step: Lambda=-1.26238618D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08477192D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001202 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 -0.00000 0.00000 -0.00000 -0.00000 3.27903 R2 3.23777 0.00000 0.00000 0.00000 0.00000 3.23777 R3 2.55707 0.00000 0.00000 0.00000 0.00000 2.55707 R4 2.53667 -0.00000 0.00000 -0.00000 -0.00000 2.53667 R5 2.64916 -0.00000 0.00000 -0.00000 -0.00000 2.64916 R6 1.84578 -0.00000 0.00000 -0.00000 -0.00000 1.84578 R7 2.54818 -0.00000 0.00000 -0.00000 -0.00000 2.54818 R8 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R9 2.72919 0.00000 0.00000 0.00000 0.00000 2.72919 R10 2.49586 0.00000 0.00000 0.00000 0.00000 2.49586 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49618 0.00000 0.00000 0.00000 0.00000 2.49618 R13 2.46433 0.00000 0.00000 0.00000 0.00000 2.46433 R14 2.60306 -0.00000 0.00000 -0.00000 -0.00000 2.60306 R15 2.19649 -0.00000 0.00000 0.00000 0.00000 2.19649 R16 2.04433 -0.00000 0.00000 -0.00000 -0.00000 2.04433 R17 2.04313 0.00000 0.00000 -0.00000 -0.00000 2.04313 R18 2.93360 0.00000 0.00000 0.00000 0.00000 2.93360 R19 2.06229 0.00000 0.00000 -0.00000 -0.00000 2.06229 R20 2.06255 -0.00000 0.00000 -0.00000 -0.00000 2.06255 R21 2.95554 -0.00000 0.00000 -0.00000 -0.00000 2.95554 R22 2.87914 -0.00000 0.00000 -0.00000 -0.00000 2.87914 R23 2.89676 0.00000 0.00000 0.00000 0.00000 2.89676 R24 2.84058 -0.00000 0.00000 0.00000 0.00000 2.84058 R25 2.06661 -0.00000 0.00000 0.00000 0.00000 2.06661 R26 2.06442 -0.00000 0.00000 0.00000 0.00000 2.06442 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06500 -0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59094 0.00000 0.00000 0.00000 0.00000 2.59095 R30 2.04201 0.00000 0.00000 -0.00000 -0.00000 2.04201 R31 2.77577 0.00000 0.00000 0.00000 0.00000 2.77577 R32 2.70034 -0.00000 0.00000 -0.00000 -0.00000 2.70034 R33 2.64985 0.00000 0.00000 0.00000 0.00000 2.64985 R34 2.64868 0.00000 0.00000 0.00000 0.00000 2.64868 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05052 0.00000 0.00000 -0.00000 -0.00000 2.05052 R37 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64725 -0.00000 0.00000 -0.00000 -0.00000 2.64725 R40 2.61851 0.00000 0.00000 0.00000 0.00000 2.61851 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 2.63625 0.00000 0.00000 0.00000 0.00000 2.63625 R44 2.63798 -0.00000 0.00000 -0.00000 -0.00000 2.63798 R45 2.61936 -0.00000 0.00000 -0.00000 -0.00000 2.61936 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61876 0.00000 0.00000 0.00000 0.00000 2.61876 R48 2.62818 -0.00000 0.00000 -0.00000 -0.00000 2.62818 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61715 0.00000 0.00000 0.00000 0.00000 2.61715 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56465 0.00000 0.00000 0.00000 0.00000 1.56465 A2 1.85758 -0.00000 0.00000 -0.00000 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D103 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D104 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D105 -0.01260 0.00000 0.00000 -0.00000 -0.00000 -0.01260 D106 3.12606 0.00000 0.00000 0.00000 0.00000 3.12607 D107 -3.13848 0.00000 0.00000 -0.00000 -0.00000 -3.13848 D108 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D109 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D110 -0.00037 0.00000 0.00000 -0.00000 -0.00000 -0.00037 D111 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D112 -3.14090 -0.00000 0.00000 -0.00000 -0.00000 -3.14090 D113 -3.14117 -0.00000 0.00000 -0.00000 -0.00000 -3.14117 D114 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D115 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D116 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D117 0.00007 -0.00000 0.00000 -0.00000 -0.00000 0.00007 D118 -3.14079 -0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D120 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D121 3.13842 -0.00000 0.00000 0.00000 0.00000 3.13842 D122 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D123 -0.00389 -0.00000 0.00000 0.00000 0.00000 -0.00389 D124 3.14058 -0.00000 0.00000 -0.00000 -0.00000 3.14058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000070 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-3.802424D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963930 7.975234 6.692538 2 9 0 -2.001261 10.812197 2.800646 3 9 0 2.380787 9.369807 -0.041612 4 8 0 1.081694 8.427956 4.472777 5 7 0 1.113064 11.199951 5.092889 6 7 0 2.115476 10.928004 5.952830 7 7 0 2.702498 12.609288 4.559574 8 7 0 -0.488441 7.381191 6.490049 9 7 0 3.763521 4.213866 11.973992 10 6 0 3.041955 11.797871 5.593179 11 6 0 1.480434 12.199211 4.271079 12 6 0 -0.110827 10.433501 5.113687 13 6 0 -0.055747 9.193711 4.181044 14 6 0 -1.351872 8.340596 4.376923 15 6 0 -1.362353 7.116078 3.454841 16 6 0 -1.474214 7.892843 5.806631 17 6 0 -2.183561 7.277737 8.049044 18 6 0 -0.863940 7.032998 7.768804 19 6 0 2.979740 4.694533 11.262892 20 6 0 0.123598 6.439556 8.679949 21 6 0 -0.114778 6.363642 10.059694 22 6 0 0.815689 5.790154 10.909669 23 6 0 2.015253 5.284744 10.389203 24 6 0 2.268882 5.362443 9.013684 25 6 0 1.328768 5.935274 8.172203 26 6 0 0.065413 9.648017 2.731832 27 6 0 1.181925 9.294127 1.974003 28 6 0 1.294464 9.726219 0.661786 29 6 0 0.328216 10.510799 0.052514 30 6 0 -0.790363 10.871020 0.796337 31 6 0 -0.900857 10.438657 2.107409 32 1 0 3.995477 11.851798 6.101317 33 1 0 0.834200 12.593225 3.499016 34 1 0 0.907116 7.988422 5.327388 35 1 0 -2.211777 8.973385 4.140056 36 1 0 -2.733604 7.070140 8.955698 37 1 0 -1.028485 6.771439 10.479520 38 1 0 0.624272 5.738258 11.976020 39 1 0 3.197565 4.971639 8.611802 40 1 0 1.519914 5.989511 7.106332 41 1 0 1.956951 8.682328 2.418510 42 1 0 0.450733 10.829924 -0.976326 43 1 0 -1.578965 11.482782 0.372260 44 1 0 -0.940220 11.085500 4.834443 45 1 0 -0.254944 10.108842 6.145722 46 1 0 -0.479324 6.499206 3.636942 47 1 0 -2.254904 6.511471 3.634828 48 1 0 -1.362595 7.423916 2.406346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911406 0.000000 3 F 8.709742 5.418604 0.000000 4 O 4.636741 4.240901 4.791079 0.000000 5 N 5.438709 3.886354 5.596396 2.840683 0.000000 6 N 5.921687 5.186251 6.199331 3.083748 1.348438 7 N 7.624461 5.333734 5.636368 4.485318 2.190196 8 N 2.553808 5.260429 7.406055 2.762323 4.370332 9 N 9.343459 12.685462 13.148019 9.012156 10.157750 10 C 7.203596 5.848403 6.171183 4.056384 2.080486 11 C 6.592255 4.025939 5.235978 3.797637 1.344936 12 C 4.083631 3.011197 5.823804 2.419728 1.444226 13 C 4.031106 2.882711 4.878374 1.401878 2.494510 14 C 2.845048 3.002527 5.874987 2.437019 3.842451 15 C 3.712934 3.807554 5.596032 2.954756 5.048654 16 C 1.735187 4.223311 7.158520 2.932265 4.259155 17 C 1.713355 6.330191 9.522013 4.977407 5.915264 18 C 2.540889 6.344954 8.774482 4.073720 5.332220 19 C 8.184031 11.569174 12.247806 7.977888 9.158269 20 C 3.980067 7.628972 9.473484 4.750998 6.042136 21 C 4.696024 8.720220 10.830570 6.075078 7.040357 22 C 6.069949 9.945470 11.627295 6.961489 7.949168 23 C 6.759906 10.211332 11.208177 6.764274 7.990904 24 C 6.292592 9.302461 9.903023 5.605945 7.126363 25 C 4.977761 7.982925 8.964905 4.467691 6.102912 26 C 5.259498 2.373014 3.623582 2.356324 3.013413 27 C 6.418113 3.622230 2.346423 2.646539 3.655729 28 C 7.587479 4.076257 1.342347 4.031676 4.673271 29 C 7.833086 3.615181 2.350270 4.944157 5.147455 30 C 6.919187 2.342432 3.607214 4.794723 4.710794 31 C 5.598940 1.353145 4.065700 3.683530 3.680833 32 H 7.988156 6.923588 6.819317 4.781733 3.122521 33 H 6.778659 3.420471 5.031739 4.284733 2.135278 34 H 4.104730 4.776692 5.736383 0.976743 3.226658 35 H 2.842042 2.284636 6.223756 3.354870 4.113399 36 H 2.448293 7.240440 10.601748 6.041254 6.839115 37 H 4.419989 8.731502 11.360848 6.578591 7.294775 38 H 6.767159 10.808596 12.676630 7.983881 8.800369 39 H 7.118229 9.742148 9.741282 5.792630 7.451159 40 H 4.921299 7.361786 7.953653 3.615752 5.600729 41 H 6.556094 4.511077 2.589298 2.247397 3.768670 42 H 8.866829 4.503122 2.594368 5.988346 6.116451 43 H 7.359819 2.554423 4.507282 5.764140 5.441631 44 H 4.149901 2.310158 6.143988 3.358791 2.072647 45 H 3.491403 3.838471 6.765822 2.722265 2.042161 46 H 4.205781 4.649470 5.472874 2.618296 5.172280 47 H 3.463367 4.388215 6.570839 3.938014 5.954073 48 H 4.608652 3.470420 4.877694 3.354517 5.254031 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432704 6.421980 0.000000 9 N 9.167883 11.250887 7.627893 0.000000 10 C 1.320751 1.357191 5.724957 9.937432 0.000000 11 C 2.201712 1.320922 5.658058 11.327537 2.085035 12 C 2.430045 3.599430 3.369504 10.037839 3.468639 13 C 3.295634 4.406514 2.967146 10.005783 4.286203 14 C 4.604418 5.890077 2.476141 10.045526 5.721691 15 C 5.732889 6.922341 3.169621 10.357285 6.774187 16 C 4.703132 6.422222 1.304069 8.888479 5.974160 17 C 6.016667 8.029659 2.305341 7.756307 7.332728 18 C 5.229316 7.356198 1.377481 6.858899 6.534017 19 C 8.234068 10.375678 6.482781 1.162331 9.088836 20 C 5.617020 7.854541 2.461083 5.390125 6.837873 21 C 6.532515 8.786151 3.730602 4.829831 7.710095 22 C 7.256528 9.507068 4.874956 3.508159 8.325503 23 C 7.178985 9.386470 5.085958 2.591288 8.153329 24 C 6.353568 8.517270 4.248165 3.509501 7.328863 25 C 5.520134 7.712373 2.867502 4.831652 6.629964 26 C 4.026903 4.366232 4.423737 11.341230 4.654995 27 C 4.401379 4.470751 5.181131 11.509711 4.777748 28 C 5.487576 5.048504 6.530433 12.823738 5.627086 29 C 6.179166 5.509488 7.204390 13.913098 6.302372 30 C 5.919169 5.420665 6.684939 13.783886 6.209300 31 C 4.911719 4.869181 5.359638 12.563992 5.435423 32 H 2.099964 2.150013 6.343734 9.637433 1.081812 33 H 3.230455 2.148390 6.153126 12.272726 3.145201 34 H 3.239205 5.016507 1.915226 8.159881 4.374938 35 H 5.082499 6.127470 3.320759 10.942018 6.139299 36 H 6.885775 8.919601 3.349169 7.712395 8.186273 37 H 6.903075 9.112984 4.071772 5.633644 8.106160 38 H 8.089249 10.321518 5.833801 3.489793 9.127144 39 H 6.612059 8.660215 4.888192 3.492684 7.465503 40 H 5.106268 7.190684 2.519934 5.646308 6.192196 41 H 4.190419 4.534425 4.924463 10.702246 4.578467 42 H 7.127005 6.235605 8.277836 14.915010 7.128096 43 H 6.715611 6.093729 7.445780 14.696240 6.979267 44 H 3.257740 3.958141 4.082529 10.968941 4.115929 45 H 2.515377 4.185040 2.759196 9.212357 3.745353 46 H 5.631214 6.950421 2.986335 9.629689 6.655984 47 H 6.631674 7.912923 3.468298 10.537650 7.735494 48 H 6.078911 6.931772 4.176434 11.319069 6.977639 11 12 13 14 15 11 C 0.000000 12 C 2.521871 0.000000 13 C 3.376535 1.552397 0.000000 14 C 4.787700 2.542295 1.564006 0.000000 15 C 5.880980 3.914509 2.559521 1.532902 0.000000 16 C 5.443590 2.965458 2.519294 1.503169 2.479273 17 C 7.205470 4.782404 4.812481 3.912269 4.669819 18 C 6.664828 4.379526 4.265429 3.667799 4.343455 19 C 10.365982 8.961032 8.922408 8.914775 9.256529 20 C 7.379212 5.359550 5.278037 4.930212 5.474257 21 C 8.372970 6.405213 6.524668 6.142689 6.763630 22 C 9.251421 7.484150 7.590652 7.340289 7.878858 23 C 9.248098 7.672091 7.623011 7.538121 7.927634 24 C 8.357952 6.825585 6.590669 6.593846 6.867448 25 C 7.380968 5.626811 5.335133 5.232166 5.557872 26 C 3.298508 2.514215 1.523577 2.534634 2.995325 27 C 3.715533 3.581480 2.532380 3.619858 3.661984 28 C 4.379186 4.721707 3.806811 4.767105 4.655392 29 C 4.687711 5.080768 4.350507 5.121815 5.094898 30 C 4.358261 4.392346 3.848281 4.420286 4.636205 31 C 3.667637 3.108357 2.562043 3.123455 3.614980 32 H 3.129842 4.455190 5.212034 6.625422 7.624777 33 H 1.081178 2.857385 3.579646 4.861532 5.901351 34 H 4.378953 2.657120 1.921960 2.475972 3.068861 35 H 4.904645 2.737496 2.167646 1.093602 2.154212 36 H 8.124724 5.740401 5.871779 4.948578 5.669380 37 H 8.619753 6.560866 6.817949 6.309400 7.041048 38 H 10.091731 8.347292 8.553609 8.271854 8.857514 39 H 8.603965 7.281085 6.931201 7.069756 7.210113 40 H 6.826463 5.136049 4.615941 4.606997 4.786439 41 H 4.003442 3.821818 2.723783 3.860113 3.813778 42 H 5.520008 6.128684 5.434352 6.172796 6.059305 43 H 5.007392 5.073219 4.697539 5.095315 5.349517 44 H 2.723471 1.091316 2.188170 2.813055 4.223483 45 H 3.300828 1.091452 2.176489 2.731043 4.174186 46 H 6.060763 4.218441 2.781334 2.167862 1.092443 47 H 6.834321 4.708121 3.511275 2.170684 1.092973 48 H 5.862038 4.237242 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735482 6.607681 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719646 3.026243 2.501491 3.716134 1.402242 22 C 5.975445 4.403587 3.772379 2.451178 2.423296 23 C 6.322857 5.203691 4.267626 1.428957 2.798839 24 C 5.540656 4.941976 3.762320 2.451604 2.423591 25 C 4.157489 3.762158 2.485095 3.717191 1.401621 26 C 3.860761 6.240901 5.750922 10.286364 6.758528 27 C 4.869057 7.231766 6.548129 10.520070 7.364669 28 C 6.123421 8.524277 7.900751 11.855019 8.744371 29 C 6.573608 8.983663 8.547367 12.904732 9.541987 30 C 5.868580 8.213065 7.959342 12.724443 9.089804 31 C 4.527047 6.851260 6.606911 11.483765 7.761482 32 H 6.758527 7.930712 7.043812 8.882569 7.136747 33 H 5.722540 7.619978 7.213245 11.281421 8.075560 34 H 2.430955 4.179087 3.163857 7.097583 3.775255 35 H 2.118737 4.261010 4.330079 9.797716 5.699552 36 H 3.489918 1.080586 2.214891 6.603708 2.938925 37 H 4.826190 2.738203 2.728272 4.581820 2.162382 38 H 6.863471 5.067057 4.646696 2.673227 3.406842 39 H 6.182874 5.881437 4.632027 2.674419 3.407154 40 H 3.778451 4.032860 2.685237 4.591847 2.151398 41 H 4.886261 7.128789 6.269240 9.755599 6.899046 42 H 7.638087 10.050614 9.624049 13.922549 10.612540 43 H 6.513910 8.773879 8.661449 13.618663 9.866638 44 H 3.379846 5.136012 5.003905 9.876007 6.124085 45 H 2.551912 3.918846 3.530735 8.121783 4.475407 46 H 2.763979 4.793451 4.183916 8.566043 5.079271 47 H 2.689683 4.480798 4.392782 9.428156 5.578143 48 H 3.434282 5.703980 5.399762 10.234443 6.521950 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426822 1.400862 0.000000 25 C 2.414528 2.788911 2.410298 1.385655 0.000000 26 C 8.032256 9.073204 9.026369 7.917264 6.706576 27 C 8.697562 9.605107 9.358695 8.136137 7.051322 28 C 10.080355 10.988218 10.717689 9.473449 8.413014 29 C 10.841532 11.849048 11.704908 10.515433 9.373681 30 C 10.323887 11.431276 11.449935 10.355104 9.124456 31 C 8.970089 10.101232 10.181091 9.138480 7.876129 32 H 7.917247 8.365096 8.089094 7.319477 6.812134 33 H 9.096745 10.059817 10.113528 9.206199 8.149331 34 H 5.106750 6.000217 5.844639 4.726410 3.533579 35 H 6.800756 8.070079 8.397957 7.541052 6.166344 36 H 2.928515 4.248982 5.272022 5.286252 4.290065 37 H 1.085087 2.132821 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158354 3.409018 3.873519 39 H 3.873716 3.409324 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394009 2.142933 1.084233 41 H 8.249610 9.042507 8.664809 7.390214 6.406708 42 H 11.918944 12.915470 12.742527 11.532533 10.412691 43 H 11.054221 12.213818 12.315568 11.266707 10.003443 44 H 7.090878 8.248168 8.557975 7.779317 6.543224 45 H 5.418980 6.518628 6.814165 6.092882 4.902392 46 H 6.434517 7.421076 7.300059 6.144446 4.914856 47 H 6.773544 7.929196 8.084595 7.121586 5.810549 48 H 7.826555 8.928639 8.928153 7.816278 6.534876 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395957 2.380279 2.723385 2.395500 1.384939 32 H 5.626320 5.611816 6.434443 7.199660 7.211727 33 H 3.139086 3.651113 4.059734 4.058435 3.593003 34 H 3.193686 3.609096 4.993778 5.875526 5.632160 35 H 2.761127 4.038797 4.995883 5.052050 4.099011 36 H 7.294961 8.307921 9.595263 10.023950 9.208585 37 H 8.336545 9.142959 10.512598 11.160014 10.517951 38 H 10.052539 10.629935 12.015193 12.846586 12.382719 39 H 8.139590 8.173560 9.456774 10.591358 10.572973 40 H 5.885276 6.113552 7.452918 8.462773 8.305573 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411440 3.870182 3.380227 2.164331 1.084430 44 H 2.738362 3.986807 4.924684 4.980567 4.046573 45 H 3.459715 4.486825 5.711446 6.134234 5.429871 46 H 3.321291 3.651945 4.734078 5.439957 5.222886 47 H 4.004646 4.723696 5.636630 5.958196 5.404403 48 H 2.663039 3.187349 3.924800 4.234172 3.847350 31 32 33 34 35 31 C 0.000000 32 H 6.474748 0.000000 33 H 3.096636 4.161173 0.000000 34 H 4.431781 5.006258 4.955046 0.000000 35 H 2.827930 7.117711 4.774113 3.479570 0.000000 36 H 7.848881 8.734545 8.544535 5.221372 5.204330 37 H 9.140953 8.379672 9.278483 5.636671 6.814511 38 H 11.036722 9.124282 10.903864 7.024780 8.939326 39 H 9.433582 7.367210 9.477059 5.013433 8.079076 40 H 7.116478 6.442428 7.555923 2.745142 5.623861 41 H 3.368759 5.269175 4.209891 3.169421 4.519594 42 H 3.389588 7.981383 4.825449 6.929591 6.059131 43 H 2.135596 8.002042 4.102810 6.553201 4.570975 44 H 2.802975 5.152988 2.684244 3.639716 2.561261 45 H 4.102920 4.594121 3.789914 2.552692 3.023434 46 H 4.246932 7.399138 6.235499 2.645296 3.062039 47 H 4.425973 8.583118 6.822664 3.878726 2.513590 48 H 3.064511 7.871969 5.722027 3.742024 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306228 0.000000 38 H 4.708672 2.457352 0.000000 39 H 6.300853 4.958543 4.304358 0.000000 40 H 4.762388 4.299320 4.957738 2.473261 0.000000 41 H 8.205808 8.805919 10.089082 7.325654 5.423831 42 H 11.086978 12.243194 13.918277 11.567056 9.481672 43 H 9.720083 11.164967 13.133965 11.536909 9.226418 44 H 6.026947 7.105337 9.057745 8.292707 6.097773 45 H 4.824255 5.524349 7.339441 6.662749 4.587132 46 H 5.804904 6.869975 8.446134 6.371986 4.036509 47 H 5.371492 6.958555 8.857934 7.541271 5.154903 48 H 6.700660 8.106386 9.918051 8.081857 5.697038 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953017 2.522812 0.000000 44 H 4.472758 5.980393 4.525141 0.000000 45 H 4.562843 7.193157 6.080592 1.772827 0.000000 46 H 3.490850 6.395496 6.058332 4.762407 4.401567 47 H 4.892011 6.872572 5.984578 4.908075 4.821359 48 H 3.550089 5.131425 4.545186 4.413757 4.734834 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305668 0.0724291 0.0656208 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9869451647 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= -0.000014 -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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2977. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 1363 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2977. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2630 493. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 A.U. after 3 cycles NFock= 3 Conv=0.67D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000000035 -0.000000091 2 9 0.000000214 0.000000693 0.000000404 3 9 0.000000112 0.000000855 0.000000174 4 8 0.000000017 0.000000128 -0.000000080 5 7 0.000000147 0.000000035 0.000000501 6 7 0.000000232 -0.000000288 0.000000469 7 7 0.000000322 -0.000000031 0.000000794 8 7 -0.000000073 -0.000000149 -0.000000232 9 7 -0.000000383 -0.000001529 -0.000000745 10 6 0.000000295 -0.000000237 0.000000593 11 6 0.000000353 0.000000101 0.000000710 12 6 0.000000221 0.000000092 0.000000326 13 6 0.000000090 0.000000328 0.000000131 14 6 0.000000017 0.000000304 -0.000000054 15 6 -0.000000115 0.000000521 -0.000000256 16 6 -0.000000147 0.000000112 -0.000000174 17 6 -0.000000097 -0.000000242 -0.000000321 18 6 -0.000000193 -0.000000361 -0.000000129 19 6 -0.000000500 -0.000001229 -0.000000807 20 6 -0.000000201 -0.000000569 -0.000000400 21 6 -0.000000219 -0.000000805 -0.000000445 22 6 -0.000000181 -0.000001079 -0.000000538 23 6 -0.000000285 -0.000001087 -0.000000520 24 6 -0.000000338 -0.000000836 -0.000000523 25 6 -0.000000243 -0.000000605 -0.000000457 26 6 0.000000130 0.000000520 0.000000206 27 6 0.000000116 0.000000564 0.000000138 28 6 0.000000112 0.000000824 0.000000227 29 6 0.000000235 0.000001004 0.000000373 30 6 0.000000248 0.000000958 0.000000430 31 6 0.000000152 0.000000753 0.000000319 32 1 0.000000285 -0.000000436 0.000000651 33 1 0.000000366 0.000000329 0.000000781 34 1 -0.000000056 -0.000000058 -0.000000026 35 1 0.000000052 0.000000476 0.000000062 36 1 -0.000000130 -0.000000392 -0.000000300 37 1 -0.000000182 -0.000000797 -0.000000338 38 1 -0.000000287 -0.000001216 -0.000000527 39 1 -0.000000347 -0.000000842 -0.000000643 40 1 -0.000000240 -0.000000423 -0.000000475 41 1 0.000000030 0.000000432 0.000000049 42 1 0.000000249 0.000001188 0.000000438 43 1 0.000000290 0.000001111 0.000000538 44 1 0.000000225 0.000000223 0.000000462 45 1 0.000000122 -0.000000068 0.000000309 46 1 -0.000000152 0.000000415 -0.000000384 47 1 -0.000000159 0.000000558 -0.000000398 48 1 -0.000000067 0.000000720 -0.000000221 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001529 RMS 0.000000479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000135 RMS 0.000000030 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= -1.46D-11 DEPred=-3.80D-12 R= 3.83D+00 Trust test= 3.83D+00 RLast= 4.12D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= -1 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00208 0.00314 0.00342 0.00420 0.00693 Eigenvalues --- 0.00849 0.00956 0.01331 0.01483 0.01655 Eigenvalues --- 0.01805 0.01915 0.02037 0.02072 0.02078 Eigenvalues --- 0.02139 0.02150 0.02169 0.02184 0.02194 Eigenvalues --- 0.02203 0.02211 0.02219 0.02236 0.02242 Eigenvalues --- 0.02261 0.02269 0.02286 0.02295 0.02405 Eigenvalues --- 0.02449 0.02500 0.03199 0.04546 0.04780 Eigenvalues --- 0.04888 0.05064 0.05448 0.05546 0.05598 Eigenvalues --- 0.05845 0.05929 0.06537 0.06701 0.07449 Eigenvalues --- 0.07472 0.08510 0.08659 0.09840 0.12720 Eigenvalues --- 0.14921 0.15364 0.15819 0.15903 0.15961 Eigenvalues --- 0.15993 0.16001 0.16002 0.16010 0.16019 Eigenvalues --- 0.16028 0.16098 0.16137 0.16943 0.18126 Eigenvalues --- 0.19091 0.19489 0.20764 0.21668 0.22109 Eigenvalues --- 0.22191 0.22859 0.23070 0.23505 0.23795 Eigenvalues --- 0.24234 0.24562 0.24804 0.24900 0.25010 Eigenvalues --- 0.25114 0.25378 0.25755 0.26233 0.26706 Eigenvalues --- 0.27493 0.28591 0.29548 0.29970 0.30756 Eigenvalues --- 0.32719 0.33564 0.34462 0.34500 0.34552 Eigenvalues --- 0.34685 0.34731 0.34786 0.35066 0.35349 Eigenvalues --- 0.35419 0.35446 0.35482 0.35496 0.35556 Eigenvalues --- 0.35679 0.35915 0.35996 0.36440 0.37006 Eigenvalues --- 0.39749 0.40964 0.41539 0.42242 0.42531 Eigenvalues --- 0.42975 0.44035 0.45490 0.45689 0.46795 Eigenvalues --- 0.46915 0.46964 0.47452 0.47718 0.47839 Eigenvalues --- 0.48076 0.48761 0.49269 0.51544 0.51823 Eigenvalues --- 0.52971 0.54203 0.54352 0.56791 0.59576 Eigenvalues --- 0.62415 0.68012 1.26607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 174 173 172 171 170 169 168 167 166 165 RFO step: Lambda=-2.12661813D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08477189D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001879 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 -0.00000 0.00000 0.00000 0.00000 3.27903 R2 3.23777 -0.00000 0.00000 -0.00000 -0.00000 3.23777 R3 2.55707 -0.00000 0.00000 0.00000 0.00000 2.55707 R4 2.53667 -0.00000 0.00000 0.00000 0.00000 2.53667 R5 2.64916 0.00000 0.00000 -0.00000 -0.00000 2.64916 R6 1.84578 0.00000 0.00000 0.00000 0.00000 1.84578 R7 2.54818 0.00000 0.00000 0.00000 0.00000 2.54818 R8 2.54156 -0.00000 0.00000 0.00000 0.00000 2.54156 R9 2.72919 -0.00000 0.00000 -0.00000 -0.00000 2.72919 R10 2.49586 0.00000 0.00000 -0.00000 -0.00000 2.49586 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49618 -0.00000 0.00000 -0.00000 -0.00000 2.49618 R13 2.46433 0.00000 0.00000 -0.00000 -0.00000 2.46433 R14 2.60306 0.00000 0.00000 0.00000 0.00000 2.60306 R15 2.19649 0.00000 0.00000 -0.00000 -0.00000 2.19649 R16 2.04433 0.00000 0.00000 0.00000 0.00000 2.04433 R17 2.04313 -0.00000 0.00000 0.00000 0.00000 2.04313 R18 2.93360 0.00000 0.00000 -0.00000 -0.00000 2.93360 R19 2.06229 -0.00000 0.00000 0.00000 0.00000 2.06229 R20 2.06255 0.00000 0.00000 0.00000 0.00000 2.06255 R21 2.95554 0.00000 0.00000 0.00000 0.00000 2.95554 R22 2.87914 0.00000 0.00000 0.00000 0.00000 2.87914 R23 2.89676 -0.00000 0.00000 -0.00000 -0.00000 2.89676 R24 2.84058 0.00000 0.00000 -0.00000 -0.00000 2.84058 R25 2.06661 0.00000 0.00000 -0.00000 -0.00000 2.06661 R26 2.06442 0.00000 0.00000 -0.00000 -0.00000 2.06442 R27 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59095 -0.00000 0.00000 -0.00000 -0.00000 2.59094 R30 2.04201 -0.00000 0.00000 0.00000 0.00000 2.04201 R31 2.77577 -0.00000 0.00000 -0.00000 -0.00000 2.77577 R32 2.70034 -0.00000 0.00000 -0.00000 -0.00000 2.70034 R33 2.64985 -0.00000 0.00000 -0.00000 -0.00000 2.64985 R34 2.64868 -0.00000 0.00000 0.00000 0.00000 2.64868 R35 2.61651 -0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05052 0.00000 0.00000 0.00000 0.00000 2.05052 R37 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64725 -0.00000 0.00000 0.00000 0.00000 2.64725 R40 2.61851 -0.00000 0.00000 -0.00000 -0.00000 2.61851 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 2.63625 0.00000 0.00000 -0.00000 -0.00000 2.63625 R44 2.63798 0.00000 0.00000 0.00000 0.00000 2.63798 R45 2.61936 -0.00000 0.00000 0.00000 0.00000 2.61936 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61876 -0.00000 0.00000 -0.00000 -0.00000 2.61876 R48 2.62818 -0.00000 0.00000 0.00000 0.00000 2.62818 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61715 -0.00000 0.00000 -0.00000 -0.00000 2.61715 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56465 0.00000 0.00000 -0.00000 -0.00000 1.56465 A2 1.85758 0.00000 0.00000 0.00000 0.00000 1.85758 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.11036 0.00000 0.00000 0.00000 0.00000 2.11036 A5 2.25826 -0.00000 0.00000 -0.00000 -0.00000 2.25826 A6 1.78747 -0.00000 0.00000 -0.00000 -0.00000 1.78747 A7 1.78454 0.00000 0.00000 -0.00000 -0.00000 1.78454 A8 1.96018 0.00000 0.00000 -0.00000 -0.00000 1.96018 A9 2.01053 -0.00000 0.00000 0.00000 0.00000 2.01053 A10 2.12142 -0.00000 0.00000 -0.00000 -0.00000 2.12142 A11 2.15121 0.00000 0.00000 -0.00000 -0.00000 2.15121 A12 1.92827 0.00000 0.00000 0.00000 0.00000 1.92827 A13 2.14580 -0.00000 0.00000 -0.00000 -0.00000 2.14580 A14 2.20906 -0.00000 0.00000 -0.00000 -0.00000 2.20906 A15 1.96613 0.00000 0.00000 0.00000 0.00000 1.96613 A16 1.90001 -0.00000 0.00000 -0.00000 -0.00000 1.90001 A17 1.85811 -0.00000 0.00000 0.00000 0.00000 1.85811 A18 1.92877 -0.00000 0.00000 -0.00000 -0.00000 1.92877 A19 1.91261 -0.00000 0.00000 0.00000 0.00000 1.91261 A20 1.89580 0.00000 0.00000 -0.00000 -0.00000 1.89580 A21 1.91772 0.00000 0.00000 0.00000 0.00000 1.91772 A22 1.92664 0.00000 0.00000 -0.00000 -0.00000 1.92664 A23 1.87161 -0.00000 0.00000 -0.00000 -0.00000 1.87161 A24 1.90814 -0.00000 0.00000 -0.00000 -0.00000 1.90814 A25 1.91361 0.00000 0.00000 -0.00000 -0.00000 1.91361 A26 1.92589 0.00000 0.00000 0.00000 0.00000 1.92589 A27 1.94557 0.00000 0.00000 -0.00000 -0.00000 1.94557 A28 1.92735 -0.00000 0.00000 -0.00000 -0.00000 1.92735 A29 1.88481 -0.00000 0.00000 -0.00000 -0.00000 1.88481 A30 1.91094 0.00000 0.00000 0.00000 0.00000 1.91094 A31 1.90346 -0.00000 0.00000 0.00000 0.00000 1.90346 A32 1.89059 -0.00000 0.00000 0.00000 0.00000 1.89059 A33 1.92333 -0.00000 0.00000 -0.00000 -0.00000 1.92333 A34 1.92668 0.00000 0.00000 0.00000 0.00000 1.92668 A35 1.93064 -0.00000 0.00000 -0.00000 -0.00000 1.93064 A36 1.89681 0.00000 0.00000 0.00000 0.00000 1.89681 A37 1.89567 0.00000 0.00000 -0.00000 -0.00000 1.89567 A38 1.88984 -0.00000 0.00000 0.00000 0.00000 1.88984 A39 1.98237 -0.00000 0.00000 -0.00000 -0.00000 1.98237 A40 2.14282 0.00000 0.00000 0.00000 0.00000 2.14282 A41 2.15772 -0.00000 0.00000 -0.00000 -0.00000 2.15772 A42 1.92753 0.00000 0.00000 0.00000 0.00000 1.92753 A43 2.10674 0.00000 0.00000 0.00000 0.00000 2.10675 A44 2.24865 -0.00000 0.00000 -0.00000 -0.00000 2.24865 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08828 -0.00000 0.00000 -0.00000 -0.00000 2.08828 A47 2.20485 0.00000 0.00000 0.00000 0.00000 2.20485 A48 2.11523 -0.00000 0.00000 -0.00000 -0.00000 2.11523 A49 2.09293 0.00000 0.00000 -0.00000 -0.00000 2.09293 A50 2.07503 -0.00000 0.00000 0.00000 0.00000 2.07503 A51 2.10856 -0.00000 0.00000 -0.00000 -0.00000 2.10856 A52 2.09844 -0.00000 0.00000 -0.00000 -0.00000 2.09844 A53 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A54 2.09029 0.00000 0.00000 -0.00000 -0.00000 2.09029 A55 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A56 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A57 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A58 2.09562 -0.00000 0.00000 -0.00000 -0.00000 2.09562 A59 2.09378 -0.00000 0.00000 0.00000 0.00000 2.09378 A60 2.09023 0.00000 0.00000 0.00000 0.00000 2.09023 A61 2.09301 -0.00000 0.00000 -0.00000 -0.00000 2.09301 A62 2.09994 -0.00000 0.00000 0.00000 0.00000 2.09994 A63 2.10844 -0.00000 0.00000 -0.00000 -0.00000 2.10844 A64 2.08255 0.00000 0.00000 -0.00000 -0.00000 2.08255 A65 2.09216 0.00000 0.00000 0.00000 0.00000 2.09216 A66 2.09985 -0.00000 0.00000 -0.00000 -0.00000 2.09985 A67 2.14042 0.00000 0.00000 0.00000 0.00000 2.14042 A68 2.04281 -0.00000 0.00000 -0.00000 -0.00000 2.04281 A69 2.09460 -0.00000 0.00000 -0.00000 -0.00000 2.09460 A70 2.08652 -0.00000 0.00000 -0.00000 -0.00000 2.08652 A71 2.10207 0.00000 0.00000 0.00000 0.00000 2.10207 A72 2.07032 -0.00000 0.00000 0.00000 0.00000 2.07032 A73 2.07626 -0.00000 0.00000 -0.00000 -0.00000 2.07625 A74 2.13661 0.00000 0.00000 0.00000 0.00000 2.13661 A75 2.06268 0.00000 0.00000 -0.00000 -0.00000 2.06268 A76 2.10028 -0.00000 0.00000 -0.00000 -0.00000 2.10028 A77 2.12022 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-0.00386 D11 -3.13549 0.00000 0.00000 0.00000 0.00000 -3.13549 D12 -3.10744 -0.00000 0.00000 0.00000 0.00000 -3.10744 D13 0.04412 0.00000 0.00000 0.00000 0.00000 0.04412 D14 -1.56807 0.00000 0.00000 0.00001 0.00001 -1.56805 D15 2.56940 0.00000 0.00000 0.00001 0.00001 2.56941 D16 0.52869 0.00000 0.00000 0.00001 0.00001 0.52871 D17 1.53180 0.00000 0.00000 0.00001 0.00001 1.53181 D18 -0.61392 0.00000 0.00000 0.00001 0.00001 -0.61391 D19 -2.65463 0.00000 0.00000 0.00001 0.00001 -2.65462 D20 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D21 3.13317 -0.00000 0.00000 -0.00000 -0.00000 3.13317 D22 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D23 -3.13523 -0.00000 0.00000 0.00000 0.00000 -3.13523 D24 0.00303 0.00000 0.00000 0.00000 0.00000 0.00303 D25 3.13421 -0.00000 0.00000 -0.00000 -0.00000 3.13420 D26 -0.00791 -0.00000 0.00000 -0.00000 -0.00000 -0.00791 D27 -3.12469 -0.00000 0.00000 -0.00000 -0.00000 -3.12469 D28 0.01347 0.00000 0.00000 0.00000 0.00000 0.01347 D29 3.14091 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0.00000 0.00000 0.00106 D121 3.13842 -0.00000 0.00000 -0.00000 -0.00000 3.13842 D122 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D123 -0.00389 0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14058 0.00000 0.00000 0.00000 0.00000 3.14058 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=-8.129433D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963930 7.975233 6.692536 2 9 0 -2.001262 10.812192 2.800646 3 9 0 2.380796 9.369820 -0.041606 4 8 0 1.081695 8.427953 4.472777 5 7 0 1.113057 11.199950 5.092892 6 7 0 2.115477 10.927998 5.952823 7 7 0 2.702482 12.609300 4.559581 8 7 0 -0.488442 7.381184 6.490045 9 7 0 3.763520 4.213867 11.973991 10 6 0 3.041950 11.797872 5.593174 11 6 0 1.480417 12.199221 4.271091 12 6 0 -0.110830 10.433495 5.113690 13 6 0 -0.055746 9.193707 4.181044 14 6 0 -1.351871 8.340590 4.376919 15 6 0 -1.362347 7.116073 3.454836 16 6 0 -1.474215 7.892836 5.806627 17 6 0 -2.183560 7.277738 8.049042 18 6 0 -0.863940 7.032996 7.768802 19 6 0 2.979739 4.694533 11.262892 20 6 0 0.123597 6.439555 8.679947 21 6 0 -0.114763 6.363673 10.059696 22 6 0 0.815703 5.790185 10.909672 23 6 0 2.015252 5.284744 10.389202 24 6 0 2.268866 5.362411 9.013679 25 6 0 1.328753 5.935241 8.172197 26 6 0 0.065416 9.648017 2.731834 27 6 0 1.181930 9.294131 1.974006 28 6 0 1.294470 9.726227 0.661790 29 6 0 0.328222 10.510806 0.052518 30 6 0 -0.790360 10.871022 0.796340 31 6 0 -0.900855 10.438656 2.107410 32 1 0 3.995476 11.851798 6.101306 33 1 0 0.834176 12.593242 3.499037 34 1 0 0.907117 7.988417 5.327387 35 1 0 -2.211777 8.973378 4.140051 36 1 0 -2.733602 7.070143 8.955698 37 1 0 -1.028458 6.771497 10.479524 38 1 0 0.624299 5.738316 11.976026 39 1 0 3.197538 4.971582 8.611794 40 1 0 1.519887 5.989454 7.106322 41 1 0 1.956956 8.682334 2.418513 42 1 0 0.450740 10.829934 -0.976321 43 1 0 -1.578962 11.482784 0.372263 44 1 0 -0.940224 11.085491 4.834446 45 1 0 -0.254947 10.108835 6.145724 46 1 0 -0.479317 6.499203 3.636939 47 1 0 -2.254897 6.511464 3.634821 48 1 0 -1.362587 7.423912 2.406342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911403 0.000000 3 F 8.709744 5.418604 0.000000 4 O 4.636741 4.240901 4.791078 0.000000 5 N 5.438703 3.886353 5.596393 2.840686 0.000000 6 N 5.921686 5.186249 6.199314 3.083743 1.348438 7 N 7.624454 5.333729 5.636367 4.485326 2.190196 8 N 2.553808 5.260429 7.406056 2.762323 4.370334 9 N 9.343459 12.685459 13.148017 9.012154 10.157747 10 C 7.203594 5.848399 6.171168 4.056384 2.080486 11 C 6.592245 4.025935 5.235986 3.797647 1.344936 12 C 4.083624 3.011199 5.823803 2.419728 1.444225 13 C 4.031104 2.882711 4.878374 1.401878 2.494510 14 C 2.845049 3.002527 5.874988 2.437019 3.842451 15 C 3.712940 3.807555 5.596035 2.954754 5.048654 16 C 1.735187 4.223310 7.158521 2.932265 4.259155 17 C 1.713355 6.330187 9.522014 4.977405 5.915257 18 C 2.540889 6.344951 8.774482 4.073719 5.332216 19 C 8.184030 11.569171 12.247804 7.977885 9.158266 20 C 3.980067 7.628969 9.473483 4.750996 6.042132 21 C 4.696024 8.720207 10.830560 6.075066 7.040331 22 C 6.069950 9.945458 11.627286 6.961479 7.949144 23 C 6.759905 10.211329 11.208176 6.764272 7.990902 24 C 6.292590 9.302467 9.903032 5.605953 7.126382 25 C 4.977759 7.982933 8.964914 4.467702 6.102934 26 C 5.259497 2.373014 3.623582 2.356324 3.013412 27 C 6.418113 3.622230 2.346423 2.646539 3.655728 28 C 7.587480 4.076257 1.342347 4.031676 4.673268 29 C 7.833086 3.615181 2.350270 4.944157 5.147452 30 C 6.919186 2.342432 3.607214 4.794723 4.710792 31 C 5.598939 1.353145 4.065700 3.683530 3.680831 32 H 7.988156 6.923583 6.819295 4.781731 3.122521 33 H 6.778647 3.420467 5.031763 4.284749 2.135278 34 H 4.104730 4.776693 5.736383 0.976743 3.226662 35 H 2.842043 2.284635 6.223757 3.354869 4.113399 36 H 2.448294 7.240437 10.601748 6.041252 6.839106 37 H 4.419990 8.731480 11.360831 6.578572 7.294730 38 H 6.767159 10.808579 12.676616 7.983865 8.800333 39 H 7.118227 9.742160 9.741298 5.792646 7.451194 40 H 4.921296 7.361803 7.953673 3.615777 5.600775 41 H 6.556095 4.511077 2.589298 2.247397 3.768669 42 H 8.866829 4.503122 2.594367 5.988346 6.116448 43 H 7.359817 2.554423 4.507282 5.764140 5.441628 44 H 4.149891 2.310159 6.143988 3.358791 2.072646 45 H 3.491396 3.838473 6.765821 2.722265 2.042162 46 H 4.205786 4.649471 5.472877 2.618293 5.172280 47 H 3.463375 4.388216 6.570842 3.938013 5.954074 48 H 4.608657 3.470421 4.877697 3.354514 5.254031 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432707 6.421985 0.000000 9 N 9.167882 11.250892 7.627892 0.000000 10 C 1.320751 1.357191 5.724962 9.937435 0.000000 11 C 2.201712 1.320922 5.658061 11.327538 2.085035 12 C 2.430045 3.599429 3.369503 10.037833 3.468639 13 C 3.295630 4.406517 2.967146 10.005779 4.286200 14 C 4.604417 5.890079 2.476140 10.045524 5.721691 15 C 5.732885 6.922344 3.169619 10.357283 6.774184 16 C 4.703133 6.422223 1.304069 8.888478 5.974162 17 C 6.016665 8.029652 2.305341 7.756306 7.332726 18 C 5.229316 7.356197 1.377481 6.858898 6.534018 19 C 8.234067 10.375682 6.482780 1.162331 9.088839 20 C 5.617020 7.854541 2.461083 5.390125 6.837874 21 C 6.532490 8.786125 3.730599 4.829831 7.710070 22 C 7.256506 9.507045 4.874953 3.508159 8.325481 23 C 7.178984 9.386473 5.085958 2.591288 8.153332 24 C 6.353591 8.517301 4.248166 3.509500 7.328893 25 C 5.520160 7.712405 2.867505 4.831651 6.629996 26 C 4.026894 4.366232 4.423736 11.341227 4.654987 27 C 4.401365 4.470752 5.181132 11.509709 4.777737 28 C 5.487562 5.048502 6.530434 12.823736 5.627073 29 C 6.179153 5.509483 7.204390 13.913096 6.302359 30 C 5.919160 5.420659 6.684939 13.783883 6.209289 31 C 4.911712 4.869176 5.359637 12.563989 5.435415 32 H 2.099964 2.150013 6.343740 9.637439 1.081812 33 H 3.230455 2.148390 6.153129 12.272727 3.145201 34 H 3.239203 5.016515 1.915226 8.159878 4.374940 35 H 5.082500 6.127469 3.320758 10.942016 6.139298 36 H 6.885773 8.919592 3.349169 7.712393 8.186269 37 H 6.903032 9.112935 4.071766 5.633644 8.106115 38 H 8.089214 10.321479 5.833797 3.489793 9.127106 39 H 6.612100 8.660268 4.888195 3.492683 7.465555 40 H 5.106319 7.190742 2.519939 5.646308 6.192254 41 H 4.190404 4.534429 4.924463 10.702244 4.578457 42 H 7.126991 6.235599 8.277836 14.915007 7.128081 43 H 6.715603 6.093721 7.445779 14.696237 6.979257 44 H 3.257742 3.958138 4.082525 10.968935 4.115929 45 H 2.515382 4.185040 2.759195 9.212351 3.745356 46 H 5.631208 6.950425 2.986334 9.629687 6.655981 47 H 6.631672 7.912926 3.468296 10.537649 7.735493 48 H 6.078905 6.931773 4.176433 11.319067 6.977635 11 12 13 14 15 11 C 0.000000 12 C 2.521871 0.000000 13 C 3.376540 1.552397 0.000000 14 C 4.787702 2.542295 1.564006 0.000000 15 C 5.880985 3.914509 2.559521 1.532902 0.000000 16 C 5.443591 2.965456 2.519293 1.503169 2.479273 17 C 7.205460 4.782396 4.812478 3.912269 4.669824 18 C 6.664825 4.379520 4.265426 3.667799 4.343456 19 C 10.365982 8.961026 8.922405 8.914773 9.256527 20 C 7.379210 5.359544 5.278035 4.930212 5.474257 21 C 8.372943 6.405189 6.524655 6.142685 6.763634 22 C 9.251397 7.484129 7.590640 7.340285 7.878861 23 C 9.248098 7.672085 7.623008 7.538119 7.927633 24 C 8.357976 6.825596 6.590676 6.593847 6.867443 25 C 7.380995 5.626824 5.335142 5.232167 5.557866 26 C 3.298513 2.514215 1.523577 2.534635 2.995326 27 C 3.715541 3.581479 2.532379 3.619859 3.661986 28 C 4.379192 4.721706 3.806811 4.767106 4.655394 29 C 4.687713 5.080768 4.350507 5.121816 5.094901 30 C 4.358261 4.392346 3.848281 4.420287 4.636207 31 C 3.667637 3.108357 2.562043 3.123455 3.614981 32 H 3.129842 4.455190 5.212030 6.625421 7.624773 33 H 1.081178 2.857385 3.579655 4.861536 5.901360 34 H 4.378962 2.657120 1.921961 2.475973 3.068860 35 H 4.904644 2.737497 2.167647 1.093602 2.154212 36 H 8.124713 5.740392 5.871777 4.948579 5.669385 37 H 8.619704 6.560827 6.817927 6.309393 7.041055 38 H 10.091693 8.347262 8.553592 8.271850 8.857519 39 H 8.604009 7.281107 6.931215 7.069759 7.210105 40 H 6.826515 5.136080 4.615962 4.607002 4.786428 41 H 4.003453 3.821817 2.723782 3.860114 3.813780 42 H 5.520010 6.128683 5.434352 6.172797 6.059308 43 H 5.007389 5.073219 4.697539 5.095315 5.349519 44 H 2.723467 1.091316 2.188169 2.813053 4.223481 45 H 3.300827 1.091453 2.176489 2.731044 4.174187 46 H 6.060769 4.218439 2.781334 2.167862 1.092443 47 H 6.834325 4.708121 3.511275 2.170684 1.092973 48 H 5.862043 4.237242 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735481 6.607680 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719644 3.026246 2.501490 3.716134 1.402242 22 C 5.975443 4.403589 3.772379 2.451177 2.423296 23 C 6.322856 5.203691 4.267625 1.428957 2.798838 24 C 5.540657 4.941973 3.762319 2.451604 2.423591 25 C 4.157490 3.762155 2.485095 3.717190 1.401621 26 C 3.860761 6.240899 5.750921 10.286361 6.758525 27 C 4.869057 7.231766 6.548129 10.520068 7.364667 28 C 6.123421 8.524277 7.900750 11.855017 8.744370 29 C 6.573608 8.983662 8.547366 12.904730 9.541986 30 C 5.868580 8.213063 7.959340 12.724440 9.089801 31 C 4.527046 6.851258 6.606909 11.483763 7.761479 32 H 6.758530 7.930712 7.043815 8.882574 7.136751 33 H 5.722539 7.619965 7.213240 11.281422 8.075557 34 H 2.430956 4.179086 3.163856 7.097580 3.775253 35 H 2.118737 4.261010 4.330079 9.797714 5.699552 36 H 3.489918 1.080586 2.214890 6.603706 2.938923 37 H 4.826186 2.738208 2.728271 4.581821 2.162382 38 H 6.863468 5.067060 4.646696 2.673227 3.406842 39 H 6.182876 5.881434 4.632026 2.674418 3.407154 40 H 3.778454 4.032855 2.685236 4.591847 2.151397 41 H 4.886262 7.128789 6.269240 9.755597 6.899045 42 H 7.638088 10.050613 9.624049 13.922547 10.612538 43 H 6.513910 8.773876 8.661448 13.618660 9.866635 44 H 3.379842 5.136001 5.003897 9.876000 6.124078 45 H 2.551911 3.918837 3.530728 8.121777 4.475399 46 H 2.763979 4.793456 4.183917 8.566041 5.079271 47 H 2.689683 4.480805 4.392785 9.428155 5.578145 48 H 3.434282 5.703984 5.399764 10.234441 6.521950 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426822 1.400862 0.000000 25 C 2.414528 2.788912 2.410298 1.385655 0.000000 26 C 8.032244 9.073193 9.026367 7.917271 6.706585 27 C 8.697551 9.605097 9.358693 8.136145 7.051332 28 C 10.080344 10.988208 10.717688 9.473457 8.413023 29 C 10.841520 11.849038 11.704906 10.515440 9.373689 30 C 10.323875 11.431265 11.449933 10.355111 9.124464 31 C 8.970077 10.101221 10.181088 9.138487 7.876137 32 H 7.917224 8.365075 8.089100 7.319511 6.812169 33 H 9.096717 10.059792 10.113528 9.206222 8.149356 34 H 5.106739 6.000207 5.844637 4.726417 3.533589 35 H 6.800752 8.070075 8.397956 7.541054 6.166346 36 H 2.928520 4.248985 5.272020 5.286246 4.290059 37 H 1.085087 2.132821 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158353 3.409018 3.873519 39 H 3.873716 3.409324 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394010 2.142933 1.084233 41 H 8.249599 9.042497 8.664808 7.390222 6.406718 42 H 11.918933 12.915459 12.742525 11.532540 10.412700 43 H 11.054209 12.213807 12.315565 11.266713 10.003450 44 H 7.090853 8.248146 8.557968 7.779325 6.543235 45 H 5.418954 6.518606 6.814158 6.092892 4.902405 46 H 6.434523 7.421080 7.300058 6.144440 4.914849 47 H 6.773554 7.929204 8.084595 7.121577 5.810539 48 H 7.826558 8.928641 8.928152 7.816274 6.534871 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395957 2.380279 2.723385 2.395500 1.384939 32 H 5.626311 5.611801 6.434424 7.199642 7.211714 33 H 3.139099 3.651135 4.059755 4.058451 3.593011 34 H 3.193686 3.609097 4.993778 5.875527 5.632161 35 H 2.761126 4.038797 4.995883 5.052050 4.099010 36 H 7.294959 8.307921 9.595263 10.023949 9.208583 37 H 8.336524 9.142940 10.512580 11.159995 10.517931 38 H 10.052522 10.629919 12.015178 12.846570 12.382702 39 H 8.139605 8.173576 9.456790 10.591373 10.572987 40 H 5.885296 6.113573 7.452937 8.462792 8.305590 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411440 3.870182 3.380227 2.164331 1.084430 44 H 2.738362 3.986807 4.924684 4.980568 4.046574 45 H 3.459716 4.486824 5.711446 6.134234 5.429872 46 H 3.321291 3.651947 4.734081 5.439959 5.222888 47 H 4.004647 4.723698 5.636632 5.958199 5.404405 48 H 2.663040 3.187351 3.924802 4.234175 3.847353 31 32 33 34 35 31 C 0.000000 32 H 6.474738 0.000000 33 H 3.096643 4.161173 0.000000 34 H 4.431782 5.006258 4.955057 0.000000 35 H 2.827929 7.117711 4.774111 3.479571 0.000000 36 H 7.848879 8.734545 8.544520 5.221370 5.204331 37 H 9.140932 8.379628 9.278433 5.636653 6.814503 38 H 11.036706 9.124244 10.903825 7.024766 8.939321 39 H 9.433596 7.367267 9.477102 5.013447 8.079080 40 H 7.116496 6.442490 7.555972 2.745168 5.623867 41 H 3.368759 5.269159 4.209913 3.169421 4.519594 42 H 3.389588 7.981364 4.825465 6.929591 6.059130 43 H 2.135596 8.002029 4.102813 6.553202 4.570974 44 H 2.802975 5.152989 2.684236 3.639716 2.561260 45 H 4.102921 4.594125 3.789910 2.552692 3.023436 46 H 4.246933 7.399132 6.235511 2.645293 3.062039 47 H 4.425975 8.583116 6.822670 3.878724 2.513591 48 H 3.064513 7.871962 5.722039 3.742022 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306242 0.000000 38 H 4.708677 2.457353 0.000000 39 H 6.300845 4.958543 4.304358 0.000000 40 H 4.762379 4.299319 4.957738 2.473261 0.000000 41 H 8.205808 8.805901 10.089067 7.325671 5.423853 42 H 11.086978 12.243175 13.918261 11.567071 9.481690 43 H 9.720080 11.164946 13.133948 11.536923 9.226435 44 H 6.026935 7.105297 9.057714 8.292727 6.097800 45 H 4.824245 5.524307 7.339409 6.662771 4.587164 46 H 5.804909 6.869984 8.446141 6.371976 4.036494 47 H 5.371500 6.958573 8.857947 7.541256 5.154882 48 H 6.700664 8.106390 9.918055 8.081850 5.697029 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953017 2.522813 0.000000 44 H 4.472757 5.980394 4.525142 0.000000 45 H 4.562841 7.193157 6.080593 1.772827 0.000000 46 H 3.490852 6.395499 6.058334 4.762405 4.401566 47 H 4.892012 6.872575 5.984580 4.908074 4.821360 48 H 3.550090 5.131428 4.545189 4.413757 4.734835 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305668 0.0724292 0.0656209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9871151563 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= 0.000022 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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2797. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1650 1458. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2797. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 2943 2778. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 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 -0.000000024 0.000000095 -0.000000226 2 9 0.000000235 0.000000690 0.000000422 3 9 0.000000114 0.000000842 0.000000177 4 8 0.000000001 0.000000142 0.000000065 5 7 0.000000424 0.000000014 0.000000441 6 7 0.000000108 -0.000000233 0.000000464 7 7 0.000000361 -0.000000033 0.000000744 8 7 -0.000000093 -0.000000136 -0.000000134 9 7 -0.000000415 -0.000001514 -0.000000767 10 6 0.000000296 -0.000000255 0.000000681 11 6 0.000000281 0.000000148 0.000000682 12 6 0.000000019 0.000000135 0.000000398 13 6 0.000000022 0.000000171 0.000000086 14 6 -0.000000011 0.000000407 -0.000000049 15 6 -0.000000083 0.000000507 -0.000000303 16 6 -0.000000097 0.000000112 -0.000000090 17 6 -0.000000107 -0.000000329 -0.000000151 18 6 -0.000000083 -0.000000272 -0.000000465 19 6 -0.000000349 -0.000001317 -0.000000657 20 6 -0.000000193 -0.000000600 -0.000000415 21 6 -0.000000211 -0.000000830 -0.000000334 22 6 -0.000000367 -0.000001030 -0.000000476 23 6 -0.000000286 -0.000001069 -0.000000668 24 6 -0.000000258 -0.000000831 -0.000000566 25 6 -0.000000267 -0.000000572 -0.000000481 26 6 0.000000075 0.000000546 0.000000232 27 6 0.000000078 0.000000596 0.000000152 28 6 0.000000187 0.000000792 0.000000238 29 6 0.000000180 0.000001015 0.000000371 30 6 0.000000232 0.000000979 0.000000404 31 6 0.000000221 0.000000700 0.000000399 32 1 0.000000293 -0.000000434 0.000000652 33 1 0.000000382 0.000000292 0.000000764 34 1 -0.000000042 -0.000000009 -0.000000152 35 1 0.000000037 0.000000442 0.000000068 36 1 -0.000000189 -0.000000376 -0.000000295 37 1 -0.000000201 -0.000000833 -0.000000336 38 1 -0.000000297 -0.000001248 -0.000000514 39 1 -0.000000327 -0.000000822 -0.000000654 40 1 -0.000000221 -0.000000401 -0.000000453 41 1 0.000000046 0.000000419 0.000000027 42 1 0.000000242 0.000001190 0.000000425 43 1 0.000000301 0.000001108 0.000000534 44 1 0.000000223 0.000000230 0.000000488 45 1 0.000000168 -0.000000114 0.000000255 46 1 -0.000000172 0.000000398 -0.000000384 47 1 -0.000000159 0.000000571 -0.000000387 48 1 -0.000000074 0.000000715 -0.000000209 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001514 RMS 0.000000479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000104 RMS 0.000000027 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= -3.18D-11 DEPred=-8.13D-12 R= 3.92D+00 Trust test= 3.92D+00 RLast= 6.17D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00208 0.00314 0.00342 0.00420 0.00693 Eigenvalues --- 0.00849 0.00956 0.01331 0.01483 0.01655 Eigenvalues --- 0.01805 0.01915 0.02037 0.02072 0.02078 Eigenvalues --- 0.02139 0.02150 0.02169 0.02184 0.02194 Eigenvalues --- 0.02203 0.02211 0.02219 0.02236 0.02242 Eigenvalues --- 0.02261 0.02269 0.02286 0.02295 0.02405 Eigenvalues --- 0.02449 0.02500 0.03199 0.04546 0.04780 Eigenvalues --- 0.04888 0.05064 0.05448 0.05546 0.05598 Eigenvalues --- 0.05845 0.05929 0.06537 0.06701 0.07449 Eigenvalues --- 0.07472 0.08510 0.08659 0.09840 0.12720 Eigenvalues --- 0.14921 0.15364 0.15819 0.15903 0.15961 Eigenvalues --- 0.15993 0.16001 0.16002 0.16010 0.16019 Eigenvalues --- 0.16028 0.16098 0.16137 0.16943 0.18126 Eigenvalues --- 0.19091 0.19489 0.20764 0.21668 0.22109 Eigenvalues --- 0.22191 0.22859 0.23070 0.23505 0.23795 Eigenvalues --- 0.24234 0.24562 0.24804 0.24900 0.25010 Eigenvalues --- 0.25114 0.25378 0.25755 0.26233 0.26706 Eigenvalues --- 0.27493 0.28591 0.29548 0.29970 0.30756 Eigenvalues --- 0.32719 0.33564 0.34462 0.34500 0.34552 Eigenvalues --- 0.34685 0.34731 0.34786 0.35066 0.35349 Eigenvalues --- 0.35419 0.35446 0.35482 0.35496 0.35556 Eigenvalues --- 0.35679 0.35915 0.35996 0.36440 0.37006 Eigenvalues --- 0.39749 0.40964 0.41539 0.42242 0.42531 Eigenvalues --- 0.42975 0.44035 0.45490 0.45689 0.46795 Eigenvalues --- 0.46915 0.46964 0.47452 0.47718 0.47839 Eigenvalues --- 0.48076 0.48761 0.49269 0.51544 0.51823 Eigenvalues --- 0.52971 0.54203 0.54352 0.56791 0.59576 Eigenvalues --- 0.62415 0.68012 1.26607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 175 174 173 172 171 170 169 168 167 166 RFO step: Lambda=-1.39636964D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08477193D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001422 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 -0.00000 0.00000 -0.00000 -0.00000 3.27903 R2 3.23777 0.00000 0.00000 0.00000 0.00000 3.23777 R3 2.55707 -0.00000 0.00000 -0.00000 -0.00000 2.55707 R4 2.53667 -0.00000 0.00000 -0.00000 -0.00000 2.53667 R5 2.64916 -0.00000 0.00000 0.00000 0.00000 2.64916 R6 1.84578 -0.00000 0.00000 -0.00000 -0.00000 1.84578 R7 2.54818 -0.00000 0.00000 -0.00000 -0.00000 2.54818 R8 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R9 2.72919 0.00000 0.00000 0.00000 0.00000 2.72919 R10 2.49586 0.00000 0.00000 0.00000 0.00000 2.49586 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49618 0.00000 0.00000 0.00000 0.00000 2.49618 R13 2.46433 0.00000 0.00000 0.00000 0.00000 2.46433 R14 2.60306 -0.00000 0.00000 -0.00000 -0.00000 2.60306 R15 2.19649 0.00000 0.00000 0.00000 0.00000 2.19649 R16 2.04433 0.00000 0.00000 0.00000 0.00000 2.04433 R17 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R18 2.93360 0.00000 0.00000 0.00000 0.00000 2.93360 R19 2.06229 -0.00000 0.00000 -0.00000 -0.00000 2.06229 R20 2.06255 -0.00000 0.00000 -0.00000 -0.00000 2.06255 R21 2.95554 -0.00000 0.00000 -0.00000 -0.00000 2.95554 R22 2.87914 -0.00000 0.00000 -0.00000 -0.00000 2.87914 R23 2.89676 0.00000 0.00000 0.00000 0.00000 2.89676 R24 2.84058 -0.00000 0.00000 0.00000 0.00000 2.84058 R25 2.06661 -0.00000 0.00000 0.00000 0.00000 2.06661 R26 2.06442 -0.00000 0.00000 0.00000 0.00000 2.06442 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06500 -0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59094 0.00000 0.00000 0.00000 0.00000 2.59095 R30 2.04201 0.00000 0.00000 -0.00000 -0.00000 2.04201 R31 2.77577 0.00000 0.00000 0.00000 0.00000 2.77577 R32 2.70034 0.00000 0.00000 -0.00000 -0.00000 2.70034 R33 2.64985 0.00000 0.00000 0.00000 0.00000 2.64985 R34 2.64868 -0.00000 0.00000 -0.00000 -0.00000 2.64868 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05052 0.00000 0.00000 -0.00000 -0.00000 2.05052 R37 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R38 2.04967 0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64725 0.00000 0.00000 -0.00000 -0.00000 2.64725 R40 2.61851 0.00000 0.00000 0.00000 0.00000 2.61851 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 2.63625 0.00000 0.00000 0.00000 0.00000 2.63625 R44 2.63798 -0.00000 0.00000 -0.00000 -0.00000 2.63798 R45 2.61936 -0.00000 0.00000 -0.00000 -0.00000 2.61936 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61876 0.00000 0.00000 0.00000 0.00000 2.61876 R48 2.62818 -0.00000 0.00000 -0.00000 -0.00000 2.62818 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61715 0.00000 0.00000 0.00000 0.00000 2.61715 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56465 -0.00000 0.00000 0.00000 0.00000 1.56465 A2 1.85758 -0.00000 0.00000 -0.00000 -0.00000 1.85758 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.11036 -0.00000 0.00000 -0.00000 -0.00000 2.11036 A5 2.25826 0.00000 0.00000 0.00000 0.00000 2.25826 A6 1.78747 0.00000 0.00000 0.00000 0.00000 1.78747 A7 1.78454 -0.00000 0.00000 0.00000 0.00000 1.78454 A8 1.96018 -0.00000 0.00000 0.00000 0.00000 1.96018 A9 2.01053 -0.00000 0.00000 -0.00000 -0.00000 2.01053 A10 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A11 2.15121 0.00000 0.00000 0.00000 0.00000 2.15121 A12 1.92827 -0.00000 0.00000 -0.00000 -0.00000 1.92827 A13 2.14580 0.00000 0.00000 0.00000 0.00000 2.14580 A14 2.20906 0.00000 0.00000 0.00000 0.00000 2.20906 A15 1.96613 -0.00000 0.00000 -0.00000 -0.00000 1.96613 A16 1.90001 0.00000 0.00000 0.00000 0.00000 1.90001 A17 1.85811 0.00000 0.00000 -0.00000 -0.00000 1.85811 A18 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A19 1.91261 0.00000 0.00000 -0.00000 -0.00000 1.91261 A20 1.89580 0.00000 0.00000 0.00000 0.00000 1.89580 A21 1.91772 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000084 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-5.012775D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963929 7.975235 6.692538 2 9 0 -2.001261 10.812195 2.800646 3 9 0 2.380789 9.369810 -0.041611 4 8 0 1.081695 8.427956 4.472777 5 7 0 1.113062 11.199952 5.092889 6 7 0 2.115475 10.928004 5.952829 7 7 0 2.702494 12.609292 4.559575 8 7 0 -0.488441 7.381189 6.490048 9 7 0 3.763519 4.213864 11.973991 10 6 0 3.041953 11.797874 5.593178 11 6 0 1.480430 12.199214 4.271080 12 6 0 -0.110828 10.433500 5.113687 13 6 0 -0.055747 9.193710 4.181044 14 6 0 -1.351871 8.340594 4.376922 15 6 0 -1.362351 7.116077 3.454840 16 6 0 -1.474213 7.892842 5.806631 17 6 0 -2.183560 7.277738 8.049044 18 6 0 -0.863940 7.032998 7.768804 19 6 0 2.979739 4.694531 11.262892 20 6 0 0.123598 6.439555 8.679949 21 6 0 -0.114774 6.363650 10.059695 22 6 0 0.815692 5.790160 10.909670 23 6 0 2.015252 5.284743 10.389202 24 6 0 2.268877 5.362434 9.013683 25 6 0 1.328764 5.935265 8.172202 26 6 0 0.065414 9.648017 2.731833 27 6 0 1.181926 9.294128 1.974003 28 6 0 1.294465 9.726221 0.661787 29 6 0 0.328217 10.510800 0.052515 30 6 0 -0.790363 10.871020 0.796338 31 6 0 -0.900856 10.438656 2.107409 32 1 0 3.995475 11.851802 6.101315 33 1 0 0.834194 12.593228 3.499018 34 1 0 0.907117 7.988421 5.327388 35 1 0 -2.211777 8.973383 4.140055 36 1 0 -2.733603 7.070142 8.955699 37 1 0 -1.028478 6.771453 10.479521 38 1 0 0.624279 5.738271 11.976021 39 1 0 3.197558 4.971624 8.611800 40 1 0 1.519907 5.989496 7.106329 41 1 0 1.956952 8.682329 2.418510 42 1 0 0.450734 10.829926 -0.976325 43 1 0 -1.578965 11.482782 0.372261 44 1 0 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6.330189 9.522013 4.977406 5.915263 18 C 2.540889 6.344953 8.774482 4.073720 5.332219 19 C 8.184030 11.569174 12.247806 7.977888 9.158271 20 C 3.980067 7.628971 9.473484 4.750997 6.042136 21 C 4.696024 8.720217 10.830568 6.075076 7.040352 22 C 6.069949 9.945467 11.627294 6.961487 7.949164 23 C 6.759906 10.211332 11.208178 6.764274 7.990906 24 C 6.292592 9.302463 9.903026 5.605948 7.126370 25 C 4.977761 7.982927 8.964908 4.467694 6.102919 26 C 5.259497 2.373014 3.623582 2.356324 3.013413 27 C 6.418112 3.622230 2.346423 2.646540 3.655729 28 C 7.587479 4.076257 1.342347 4.031676 4.673270 29 C 7.833086 3.615181 2.350270 4.944157 5.147454 30 C 6.919186 2.342432 3.607214 4.794723 4.710793 31 C 5.598939 1.353145 4.065700 3.683530 3.680832 32 H 7.988155 6.923586 6.819314 4.781734 3.122521 33 H 6.778656 3.420470 5.031743 4.284736 2.135278 34 H 4.104730 4.776692 5.736383 0.976743 3.226659 35 H 2.842042 2.284636 6.223756 3.354870 4.113399 36 H 2.448293 7.240439 10.601748 6.041253 6.839113 37 H 4.419989 8.731496 11.360844 6.578587 7.294766 38 H 6.767159 10.808592 12.676627 7.983878 8.800362 39 H 7.118228 9.742151 9.741287 5.792635 7.451170 40 H 4.921298 7.361791 7.953659 3.615759 5.600742 41 H 6.556094 4.511077 2.589298 2.247397 3.768670 42 H 8.866829 4.503122 2.594368 5.988346 6.116450 43 H 7.359818 2.554423 4.507282 5.764140 5.441629 44 H 4.149897 2.310158 6.143989 3.358791 2.072647 45 H 3.491401 3.838472 6.765822 2.722264 2.042161 46 H 4.205782 4.649471 5.472875 2.618296 5.172281 47 H 3.463369 4.388215 6.570839 3.938014 5.954073 48 H 4.608653 3.470421 4.877694 3.354516 5.254031 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432706 6.421982 0.000000 9 N 9.167886 11.250892 7.627893 0.000000 10 C 1.320751 1.357191 5.724959 9.937436 0.000000 11 C 2.201712 1.320922 5.658059 11.327540 2.085035 12 C 2.430045 3.599430 3.369505 10.037839 3.468639 13 C 3.295634 4.406515 2.967146 10.005783 4.286203 14 C 4.604418 5.890078 2.476140 10.045525 5.721691 15 C 5.732889 6.922342 3.169620 10.357283 6.774187 16 C 4.703132 6.422222 1.304069 8.888479 5.974161 17 C 6.016666 8.029657 2.305341 7.756307 7.332728 18 C 5.229317 7.356199 1.377481 6.858899 6.534018 19 C 8.234070 10.375682 6.482781 1.162331 9.088840 20 C 5.617022 7.854543 2.461083 5.390125 6.837875 21 C 6.532511 8.786147 3.730602 4.829831 7.710090 22 C 7.256525 9.507065 4.874955 3.508159 8.325500 23 C 7.178987 9.386473 5.085958 2.591288 8.153333 24 C 6.353577 8.517280 4.248165 3.509500 7.328874 25 C 5.520143 7.712383 2.867503 4.831652 6.629975 26 C 4.026902 4.366232 4.423737 11.341230 4.654994 27 C 4.401377 4.470752 5.181131 11.509712 4.777747 28 C 5.487574 5.048504 6.530433 12.823739 5.627084 29 C 6.179163 5.509487 7.204390 13.913099 6.302370 30 C 5.919167 5.420663 6.684939 13.783886 6.209298 31 C 4.911718 4.869179 5.359638 12.563992 5.435421 32 H 2.099964 2.150013 6.343737 9.637439 1.081812 33 H 3.230455 2.148390 6.153127 12.272728 3.145201 34 H 3.239206 5.016509 1.915226 8.159881 4.374940 35 H 5.082500 6.127470 3.320759 10.942018 6.139299 36 H 6.885775 8.919599 3.349169 7.712394 8.186272 37 H 6.903065 9.112974 4.071770 5.633644 8.106150 38 H 8.089243 10.321511 5.833800 3.489793 9.127137 39 H 6.612073 8.660231 4.888192 3.492684 7.465520 40 H 5.106283 7.190700 2.519935 5.646308 6.192213 41 H 4.190417 4.534427 4.924463 10.702247 4.578467 42 H 7.127002 6.235604 8.277836 14.915010 7.128093 43 H 6.715609 6.093727 7.445779 14.696240 6.979265 44 H 3.257740 3.958140 4.082528 10.968941 4.115929 45 H 2.515378 4.185040 2.759196 9.212357 3.745353 46 H 5.631214 6.950422 2.986334 9.629687 6.655984 47 H 6.631674 7.912924 3.468297 10.537649 7.735494 48 H 6.078910 6.931772 4.176433 11.319068 6.977639 11 12 13 14 15 11 C 0.000000 12 C 2.521871 0.000000 13 C 3.376536 1.552397 0.000000 14 C 4.787701 2.542295 1.564006 0.000000 15 C 5.880981 3.914509 2.559521 1.532902 0.000000 16 C 5.443590 2.965457 2.519293 1.503169 2.479273 17 C 7.205467 4.782402 4.812480 3.912269 4.669820 18 C 6.664828 4.379525 4.265428 3.667799 4.343455 19 C 10.365984 8.961032 8.922408 8.914775 9.256528 20 C 7.379213 5.359549 5.278037 4.930212 5.474256 21 C 8.372965 6.405208 6.524666 6.142689 6.763630 22 C 9.251417 7.484146 7.590649 7.340288 7.878858 23 C 9.248101 7.672091 7.623011 7.538120 7.927633 24 C 8.357960 6.825590 6.590672 6.593846 6.867446 25 C 7.380976 5.626816 5.335136 5.232166 5.557870 26 C 3.298509 2.514215 1.523577 2.534634 2.995325 27 C 3.715534 3.581480 2.532380 3.619858 3.661985 28 C 4.379187 4.721707 3.806811 4.767105 4.655392 29 C 4.687711 5.080768 4.350507 5.121815 5.094899 30 C 4.358260 4.392346 3.848281 4.420286 4.636206 31 C 3.667637 3.108357 2.562043 3.123455 3.614981 32 H 3.129842 4.455190 5.212033 6.625423 7.624777 33 H 1.081178 2.857385 3.579648 4.861532 5.901352 34 H 4.378955 2.657120 1.921960 2.475972 3.068860 35 H 4.904645 2.737496 2.167646 1.093602 2.154212 36 H 8.124722 5.740398 5.871779 4.948578 5.669381 37 H 8.619742 6.560857 6.817944 6.309398 7.041050 38 H 10.091724 8.347286 8.553605 8.271853 8.857515 39 H 8.603978 7.281092 6.931205 7.069757 7.210110 40 H 6.826477 5.136058 4.615947 4.606999 4.786436 41 H 4.003445 3.821818 2.723783 3.860113 3.813778 42 H 5.520008 6.128683 5.434352 6.172796 6.059305 43 H 5.007391 5.073218 4.697539 5.095315 5.349517 44 H 2.723470 1.091316 2.188170 2.813055 4.223482 45 H 3.300828 1.091452 2.176489 2.731043 4.174186 46 H 6.060764 4.218441 2.781335 2.167862 1.092443 47 H 6.834322 4.708121 3.511275 2.170683 1.092973 48 H 5.862039 4.237242 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735482 6.607681 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719646 3.026244 2.501491 3.716134 1.402242 22 C 5.975445 4.403587 3.772379 2.451177 2.423296 23 C 6.322857 5.203691 4.267626 1.428957 2.798839 24 C 5.540657 4.941975 3.762320 2.451604 2.423591 25 C 4.157489 3.762157 2.485095 3.717191 1.401621 26 C 3.860761 6.240901 5.750922 10.286364 6.758527 27 C 4.869057 7.231766 6.548129 10.520070 7.364669 28 C 6.123421 8.524277 7.900751 11.855020 8.744371 29 C 6.573608 8.983663 8.547367 12.904733 9.541987 30 C 5.868580 8.213064 7.959341 12.724443 9.089803 31 C 4.527047 6.851259 6.606911 11.483765 7.761481 32 H 6.758528 7.930712 7.043813 8.882574 7.136750 33 H 5.722539 7.619975 7.213244 11.281424 8.075561 34 H 2.430955 4.179087 3.163857 7.097583 3.775255 35 H 2.118737 4.261010 4.330079 9.797715 5.699552 36 H 3.489918 1.080586 2.214891 6.603708 2.938924 37 H 4.826189 2.738204 2.728272 4.581821 2.162382 38 H 6.863470 5.067057 4.646696 2.673227 3.406842 39 H 6.182875 5.881436 4.632027 2.674419 3.407154 40 H 3.778452 4.032859 2.685237 4.591847 2.151397 41 H 4.886261 7.128789 6.269240 9.755600 6.899046 42 H 7.638087 10.050613 9.624049 13.922549 10.612540 43 H 6.513910 8.773878 8.661449 13.618663 9.866637 44 H 3.379845 5.136009 5.003903 9.876006 6.124084 45 H 2.551912 3.918844 3.530734 8.121783 4.475405 46 H 2.763979 4.793452 4.183915 8.566041 5.079270 47 H 2.689683 4.480800 4.392782 9.428155 5.578143 48 H 3.434282 5.703981 5.399762 10.234442 6.521949 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426822 1.400862 0.000000 25 C 2.414528 2.788911 2.410298 1.385655 0.000000 26 C 8.032254 9.073202 9.026369 7.917267 6.706579 27 C 8.697559 9.605105 9.358695 8.136140 7.051325 28 C 10.080353 10.988216 10.717690 9.473452 8.413017 29 C 10.841529 11.849046 11.704908 10.515435 9.373683 30 C 10.323884 11.431274 11.449935 10.355107 9.124459 31 C 8.970087 10.101230 10.181091 9.138483 7.876132 32 H 7.917243 8.365093 8.089099 7.319489 6.812146 33 H 9.096739 10.059812 10.113530 9.206206 8.149339 34 H 5.106748 6.000215 5.844639 4.726412 3.533582 35 H 6.800755 8.070078 8.397957 7.541052 6.166344 36 H 2.928516 4.248983 5.272022 5.286250 4.290063 37 H 1.085087 2.132821 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158354 3.409018 3.873519 39 H 3.873716 3.409324 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394009 2.142933 1.084233 41 H 8.249608 9.042505 8.664810 7.390217 6.406711 42 H 11.918941 12.915468 12.742527 11.532536 10.412694 43 H 11.054219 12.213816 12.315568 11.266709 10.003445 44 H 7.090872 8.248164 8.557975 7.779320 6.543227 45 H 5.418975 6.518624 6.814165 6.092885 4.902396 46 H 6.434518 7.421076 7.300057 6.144444 4.914853 47 H 6.773546 7.929197 8.084594 7.121583 5.810546 48 H 7.826555 8.928639 8.928152 7.816277 6.534874 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395957 2.380279 2.723385 2.395500 1.384939 32 H 5.626319 5.611814 6.434440 7.199657 7.211724 33 H 3.139088 3.651117 4.059737 4.058437 3.593003 34 H 3.193686 3.609097 4.993778 5.875526 5.632160 35 H 2.761126 4.038797 4.995883 5.052050 4.099010 36 H 7.294960 8.307921 9.595263 10.023949 9.208584 37 H 8.336540 9.142954 10.512594 11.160009 10.517946 38 H 10.052535 10.629932 12.015190 12.846583 12.382715 39 H 8.139594 8.173565 9.456779 10.591363 10.572977 40 H 5.885282 6.113558 7.452923 8.462778 8.305577 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411440 3.870182 3.380227 2.164331 1.084430 44 H 2.738362 3.986807 4.924685 4.980568 4.046573 45 H 3.459715 4.486824 5.711446 6.134234 5.429871 46 H 3.321291 3.651946 4.734079 5.439958 5.222887 47 H 4.004646 4.723696 5.636630 5.958197 5.404403 48 H 2.663039 3.187349 3.924800 4.234173 3.847351 31 32 33 34 35 31 C 0.000000 32 H 6.474746 0.000000 33 H 3.096637 4.161173 0.000000 34 H 4.431781 5.006259 4.955048 0.000000 35 H 2.827930 7.117711 4.774112 3.479570 0.000000 36 H 7.848880 8.734545 8.544532 5.221371 5.204330 37 H 9.140948 8.379662 9.278472 5.636667 6.814509 38 H 11.036719 9.124275 10.903856 7.024777 8.939325 39 H 9.433586 7.367229 9.477072 5.013437 8.079077 40 H 7.116483 6.442446 7.555936 2.745150 5.623863 41 H 3.368759 5.269173 4.209895 3.169421 4.519594 42 H 3.389588 7.981380 4.825451 6.929591 6.059130 43 H 2.135596 8.002039 4.102809 6.553201 4.570974 44 H 2.802975 5.152988 2.684243 3.639716 2.561261 45 H 4.102920 4.594121 3.789914 2.552692 3.023435 46 H 4.246933 7.399138 6.235501 2.645295 3.062039 47 H 4.425973 8.583119 6.822664 3.878725 2.513590 48 H 3.064512 7.871968 5.722029 3.742023 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306232 0.000000 38 H 4.708673 2.457352 0.000000 39 H 6.300851 4.958543 4.304358 0.000000 40 H 4.762385 4.299319 4.957738 2.473261 0.000000 41 H 8.205808 8.805915 10.089079 7.325659 5.423837 42 H 11.086978 12.243190 13.918274 11.567061 9.481677 43 H 9.720082 11.164962 13.133961 11.536913 9.226423 44 H 6.026943 7.105327 9.057738 8.292714 6.097781 45 H 4.824252 5.524340 7.339434 6.662756 4.587141 46 H 5.804905 6.869977 8.446135 6.371983 4.036504 47 H 5.371494 6.958559 8.857936 7.541266 5.154897 48 H 6.700661 8.106387 9.918051 8.081854 5.697035 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953017 2.522812 0.000000 44 H 4.472758 5.980393 4.525141 0.000000 45 H 4.562842 7.193157 6.080592 1.772827 0.000000 46 H 3.490851 6.395497 6.058333 4.762407 4.401567 47 H 4.892011 6.872573 5.984578 4.908075 4.821359 48 H 3.550089 5.131426 4.545187 4.413757 4.734834 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305668 0.0724291 0.0656209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9869476941 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= -0.000018 -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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2021. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3103 757. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2021. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 3506 3358. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 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 -0.000000016 0.000000011 -0.000000038 2 9 0.000000202 0.000000697 0.000000408 3 9 0.000000098 0.000000859 0.000000184 4 8 0.000000042 0.000000137 -0.000000120 5 7 0.000000064 0.000000034 0.000000459 6 7 0.000000295 -0.000000302 0.000000531 7 7 0.000000283 -0.000000077 0.000000817 8 7 0.000000020 -0.000000180 -0.000000218 9 7 -0.000000435 -0.000001496 -0.000000793 10 6 0.000000301 -0.000000198 0.000000553 11 6 0.000000445 0.000000141 0.000000714 12 6 0.000000224 0.000000064 0.000000308 13 6 0.000000111 0.000000343 0.000000155 14 6 0.000000031 0.000000291 -0.000000083 15 6 -0.000000116 0.000000519 -0.000000256 16 6 -0.000000233 0.000000144 -0.000000210 17 6 -0.000000093 -0.000000233 -0.000000348 18 6 -0.000000277 -0.000000364 -0.000000058 19 6 -0.000000263 -0.000001376 -0.000000597 20 6 -0.000000208 -0.000000561 -0.000000390 21 6 -0.000000229 -0.000000795 -0.000000502 22 6 -0.000000316 -0.000001021 -0.000000502 23 6 -0.000000377 -0.000001033 -0.000000584 24 6 -0.000000313 -0.000000824 -0.000000674 25 6 -0.000000281 -0.000000584 -0.000000452 26 6 0.000000131 0.000000515 0.000000215 27 6 0.000000143 0.000000556 0.000000114 28 6 0.000000104 0.000000832 0.000000211 29 6 0.000000239 0.000000996 0.000000389 30 6 0.000000266 0.000000952 0.000000415 31 6 0.000000125 0.000000778 0.000000297 32 1 0.000000265 -0.000000442 0.000000645 33 1 0.000000353 0.000000327 0.000000774 34 1 -0.000000073 -0.000000070 0.000000005 35 1 0.000000043 0.000000485 0.000000064 36 1 -0.000000109 -0.000000384 -0.000000334 37 1 -0.000000163 -0.000000807 -0.000000334 38 1 -0.000000271 -0.000001230 -0.000000498 39 1 -0.000000313 -0.000000857 -0.000000630 40 1 -0.000000228 -0.000000425 -0.000000478 41 1 0.000000032 0.000000428 0.000000059 42 1 0.000000248 0.000001185 0.000000445 43 1 0.000000290 0.000001109 0.000000543 44 1 0.000000213 0.000000232 0.000000457 45 1 0.000000117 -0.000000076 0.000000334 46 1 -0.000000143 0.000000414 -0.000000380 47 1 -0.000000163 0.000000559 -0.000000394 48 1 -0.000000067 0.000000726 -0.000000222 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001496 RMS 0.000000480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000137 RMS 0.000000034 Search for a local minimum. Step number 176 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 176 DE= 5.23D-11 DEPred=-5.01D-12 R=-1.04D+01 Trust test=-1.04D+01 RLast= 4.84D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00208 0.00314 0.00342 0.00420 0.00693 Eigenvalues --- 0.00849 0.00956 0.01331 0.01483 0.01655 Eigenvalues --- 0.01805 0.01915 0.02037 0.02072 0.02078 Eigenvalues --- 0.02139 0.02150 0.02169 0.02184 0.02194 Eigenvalues --- 0.02203 0.02211 0.02219 0.02236 0.02242 Eigenvalues --- 0.02261 0.02269 0.02286 0.02295 0.02405 Eigenvalues --- 0.02449 0.02500 0.03199 0.04546 0.04780 Eigenvalues --- 0.04888 0.05064 0.05448 0.05546 0.05598 Eigenvalues --- 0.05845 0.05929 0.06537 0.06701 0.07449 Eigenvalues --- 0.07472 0.08510 0.08659 0.09840 0.12720 Eigenvalues --- 0.14921 0.15364 0.15819 0.15903 0.15961 Eigenvalues --- 0.15993 0.16001 0.16002 0.16010 0.16019 Eigenvalues --- 0.16028 0.16098 0.16137 0.16943 0.18126 Eigenvalues --- 0.19091 0.19489 0.20764 0.21668 0.22109 Eigenvalues --- 0.22191 0.22859 0.23070 0.23505 0.23795 Eigenvalues --- 0.24234 0.24562 0.24804 0.24900 0.25010 Eigenvalues --- 0.25114 0.25378 0.25755 0.26233 0.26706 Eigenvalues --- 0.27493 0.28591 0.29548 0.29970 0.30756 Eigenvalues --- 0.32719 0.33564 0.34462 0.34500 0.34552 Eigenvalues --- 0.34685 0.34731 0.34786 0.35066 0.35349 Eigenvalues --- 0.35419 0.35446 0.35482 0.35496 0.35556 Eigenvalues --- 0.35679 0.35915 0.35996 0.36440 0.37006 Eigenvalues --- 0.39749 0.40964 0.41539 0.42242 0.42531 Eigenvalues --- 0.42975 0.44035 0.45490 0.45689 0.46795 Eigenvalues --- 0.46915 0.46964 0.47452 0.47718 0.47839 Eigenvalues --- 0.48076 0.48761 0.49269 0.51544 0.51823 Eigenvalues --- 0.52971 0.54203 0.54352 0.56791 0.59576 Eigenvalues --- 0.62415 0.68012 1.26607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 176 175 174 173 172 171 170 169 168 167 RFO step: Lambda=-1.98801126D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08477190D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001679 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 -0.00000 0.00000 0.00000 0.00000 3.27903 R2 3.23777 -0.00000 0.00000 -0.00000 -0.00000 3.23777 R3 2.55707 0.00000 0.00000 0.00000 0.00000 2.55707 R4 2.53667 -0.00000 0.00000 0.00000 0.00000 2.53667 R5 2.64916 0.00000 0.00000 -0.00000 -0.00000 2.64916 R6 1.84578 0.00000 0.00000 0.00000 0.00000 1.84578 R7 2.54818 0.00000 0.00000 0.00000 0.00000 2.54818 R8 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R9 2.72919 -0.00000 0.00000 -0.00000 -0.00000 2.72919 R10 2.49586 0.00000 0.00000 -0.00000 -0.00000 2.49586 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49618 -0.00000 0.00000 -0.00000 -0.00000 2.49618 R13 2.46433 0.00000 0.00000 0.00000 0.00000 2.46433 R14 2.60306 0.00000 0.00000 0.00000 0.00000 2.60306 R15 2.19649 -0.00000 0.00000 -0.00000 -0.00000 2.19649 R16 2.04433 -0.00000 0.00000 -0.00000 -0.00000 2.04433 R17 2.04313 -0.00000 0.00000 0.00000 0.00000 2.04313 R18 2.93360 -0.00000 0.00000 -0.00000 -0.00000 2.93360 R19 2.06229 0.00000 0.00000 0.00000 0.00000 2.06229 R20 2.06255 0.00000 0.00000 0.00000 0.00000 2.06255 R21 2.95554 0.00000 0.00000 0.00000 0.00000 2.95554 R22 2.87914 0.00000 0.00000 0.00000 0.00000 2.87914 R23 2.89676 -0.00000 0.00000 -0.00000 -0.00000 2.89676 R24 2.84058 0.00000 0.00000 -0.00000 -0.00000 2.84058 R25 2.06661 0.00000 0.00000 0.00000 0.00000 2.06661 R26 2.06442 0.00000 0.00000 0.00000 0.00000 2.06442 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59095 -0.00000 0.00000 -0.00000 -0.00000 2.59094 R30 2.04201 -0.00000 0.00000 -0.00000 -0.00000 2.04201 R31 2.77577 -0.00000 0.00000 -0.00000 -0.00000 2.77577 R32 2.70034 0.00000 0.00000 0.00000 0.00000 2.70034 R33 2.64985 -0.00000 0.00000 -0.00000 -0.00000 2.64985 R34 2.64868 -0.00000 0.00000 0.00000 0.00000 2.64868 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05052 -0.00000 0.00000 0.00000 0.00000 2.05052 R37 2.64918 0.00000 0.00000 -0.00000 -0.00000 2.64918 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64725 0.00000 0.00000 0.00000 0.00000 2.64725 R40 2.61851 0.00000 0.00000 -0.00000 -0.00000 2.61851 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 2.63625 0.00000 0.00000 0.00000 0.00000 2.63625 R44 2.63798 0.00000 0.00000 0.00000 0.00000 2.63798 R45 2.61936 -0.00000 0.00000 0.00000 0.00000 2.61936 R46 2.04628 0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61876 -0.00000 0.00000 -0.00000 -0.00000 2.61876 R48 2.62818 -0.00000 0.00000 0.00000 0.00000 2.62818 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61715 -0.00000 0.00000 -0.00000 -0.00000 2.61715 R51 2.04927 -0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56465 0.00000 0.00000 0.00000 0.00000 1.56465 A2 1.85758 -0.00000 0.00000 0.00000 0.00000 1.85758 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.11036 0.00000 0.00000 0.00000 0.00000 2.11036 A5 2.25826 0.00000 0.00000 -0.00000 -0.00000 2.25826 A6 1.78747 -0.00000 0.00000 -0.00000 -0.00000 1.78747 A7 1.78454 0.00000 0.00000 -0.00000 -0.00000 1.78454 A8 1.96018 -0.00000 0.00000 -0.00000 -0.00000 1.96018 A9 2.01053 0.00000 0.00000 0.00000 0.00000 2.01053 A10 2.12142 -0.00000 0.00000 -0.00000 -0.00000 2.12142 A11 2.15121 0.00000 0.00000 -0.00000 -0.00000 2.15121 A12 1.92827 0.00000 0.00000 0.00000 0.00000 1.92827 A13 2.14580 -0.00000 0.00000 -0.00000 -0.00000 2.14580 A14 2.20906 -0.00000 0.00000 -0.00000 -0.00000 2.20906 A15 1.96613 0.00000 0.00000 0.00000 0.00000 1.96613 A16 1.90001 -0.00000 0.00000 -0.00000 -0.00000 1.90001 A17 1.85811 -0.00000 0.00000 0.00000 0.00000 1.85811 A18 1.92877 -0.00000 0.00000 -0.00000 -0.00000 1.92877 A19 1.91261 -0.00000 0.00000 0.00000 0.00000 1.91261 A20 1.89580 0.00000 0.00000 -0.00000 -0.00000 1.89580 A21 1.91772 0.00000 0.00000 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0.00000 0.00000 0.01441 D103 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D104 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D105 -0.01260 -0.00000 0.00000 -0.00000 -0.00000 -0.01260 D106 3.12606 -0.00000 0.00000 -0.00000 -0.00000 3.12606 D107 -3.13848 -0.00000 0.00000 0.00000 0.00000 -3.13848 D108 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D109 3.14106 -0.00000 0.00000 -0.00000 -0.00000 3.14106 D110 -0.00037 -0.00000 0.00000 -0.00000 -0.00000 -0.00037 D111 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D112 -3.14090 0.00000 0.00000 0.00000 0.00000 -3.14090 D113 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14117 D114 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D115 0.00026 -0.00000 0.00000 -0.00000 -0.00000 0.00026 D116 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D117 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D118 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D120 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D121 3.13842 -0.00000 0.00000 -0.00000 -0.00000 3.13842 D122 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D123 -0.00389 0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14058 0.00000 0.00000 0.00000 0.00000 3.14058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000097 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-6.668769D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963929 7.975234 6.692536 2 9 0 -2.001262 10.812191 2.800646 3 9 0 2.380797 9.369821 -0.041605 4 8 0 1.081696 8.427953 4.472777 5 7 0 1.113056 11.199951 5.092892 6 7 0 2.115477 10.927999 5.952823 7 7 0 2.702479 12.609303 4.559581 8 7 0 -0.488442 7.381183 6.490045 9 7 0 3.763519 4.213864 11.973990 10 6 0 3.041949 11.797875 5.593173 11 6 0 1.480415 12.199223 4.271091 12 6 0 -0.110831 10.433495 5.113690 13 6 0 -0.055746 9.193707 4.181044 14 6 0 -1.351870 8.340589 4.376919 15 6 0 -1.362346 7.116072 3.454836 16 6 0 -1.474214 7.892836 5.806627 17 6 0 -2.183560 7.277739 8.049043 18 6 0 -0.863940 7.032996 7.768802 19 6 0 2.979739 4.694531 11.262892 20 6 0 0.123597 6.439554 8.679947 21 6 0 -0.114761 6.363677 10.059697 22 6 0 0.815705 5.790189 10.909672 23 6 0 2.015252 5.284743 10.389201 24 6 0 2.268863 5.362405 9.013678 25 6 0 1.328751 5.935236 8.172196 26 6 0 0.065416 9.648017 2.731834 27 6 0 1.181931 9.294132 1.974006 28 6 0 1.294471 9.726228 0.661791 29 6 0 0.328223 10.510807 0.052518 30 6 0 -0.790360 10.871022 0.796340 31 6 0 -0.900855 10.438656 2.107410 32 1 0 3.995474 11.851802 6.101305 33 1 0 0.834172 12.593243 3.499038 34 1 0 0.907118 7.988417 5.327387 35 1 0 -2.211776 8.973377 4.140050 36 1 0 -2.733602 7.070145 8.955699 37 1 0 -1.028454 6.771504 10.479525 38 1 0 0.624302 5.738322 11.976027 39 1 0 3.197534 4.971573 8.611792 40 1 0 1.519883 5.989446 7.106321 41 1 0 1.956957 8.682334 2.418513 42 1 0 0.450741 10.829935 -0.976321 43 1 0 -1.578962 11.482784 0.372263 44 1 0 -0.940226 11.085490 4.834447 45 1 0 -0.254946 10.108834 6.145724 46 1 0 -0.479315 6.499202 3.636940 47 1 0 -2.254895 6.511462 3.634821 48 1 0 -1.362585 7.423910 2.406342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911401 0.000000 3 F 8.709744 5.418604 0.000000 4 O 4.636741 4.240901 4.791078 0.000000 5 N 5.438701 3.886352 5.596393 2.840687 0.000000 6 N 5.921685 5.186248 6.199313 3.083743 1.348438 7 N 7.624452 5.333727 5.636367 4.485327 2.190196 8 N 2.553808 5.260429 7.406057 2.762323 4.370335 9 N 9.343459 12.685459 13.148017 9.012154 10.157750 10 C 7.203593 5.848398 6.171167 4.056385 2.080486 11 C 6.592243 4.025933 5.235986 3.797648 1.344936 12 C 4.083622 3.011199 5.823803 2.419728 1.444225 13 C 4.031104 2.882711 4.878374 1.401878 2.494510 14 C 2.845049 3.002527 5.874988 2.437019 3.842451 15 C 3.712941 3.807555 5.596035 2.954754 5.048654 16 C 1.735187 4.223309 7.158521 2.932266 4.259155 17 C 1.713355 6.330186 9.522014 4.977405 5.915256 18 C 2.540889 6.344951 8.774483 4.073719 5.332216 19 C 8.184030 11.569172 12.247805 7.977886 9.158269 20 C 3.980067 7.628969 9.473484 4.750996 6.042133 21 C 4.696024 8.720205 10.830559 6.075065 7.040329 22 C 6.069950 9.945457 11.627285 6.961477 7.949143 23 C 6.759905 10.211329 11.208176 6.764272 7.990904 24 C 6.292590 9.302468 9.903033 5.605955 7.126387 25 C 4.977759 7.982934 8.964916 4.467704 6.102939 26 C 5.259496 2.373014 3.623582 2.356324 3.013411 27 C 6.418113 3.622230 2.346423 2.646539 3.655727 28 C 7.587480 4.076257 1.342347 4.031676 4.673268 29 C 7.833086 3.615181 2.350270 4.944157 5.147451 30 C 6.919185 2.342432 3.607214 4.794723 4.710791 31 C 5.598938 1.353145 4.065700 3.683530 3.680831 32 H 7.988155 6.923582 6.819293 4.781731 3.122521 33 H 6.778644 3.420466 5.031764 4.284750 2.135278 34 H 4.104730 4.776693 5.736383 0.976743 3.226663 35 H 2.842043 2.284635 6.223756 3.354869 4.113399 36 H 2.448293 7.240436 10.601748 6.041251 6.839104 37 H 4.419990 8.731477 11.360829 6.578569 7.294726 38 H 6.767160 10.808578 12.676614 7.983864 8.800330 39 H 7.118227 9.742162 9.741301 5.792649 7.451202 40 H 4.921295 7.361805 7.953676 3.615781 5.600783 41 H 6.556095 4.511077 2.589298 2.247397 3.768669 42 H 8.866829 4.503122 2.594367 5.988346 6.116447 43 H 7.359816 2.554423 4.507282 5.764140 5.441627 44 H 4.149887 2.310160 6.143989 3.358791 2.072646 45 H 3.491395 3.838474 6.765821 2.722265 2.042162 46 H 4.205787 4.649471 5.472878 2.618293 5.172281 47 H 3.463377 4.388217 6.570842 3.938012 5.954074 48 H 4.608658 3.470422 4.877697 3.354514 5.254031 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432709 6.421987 0.000000 9 N 9.167885 11.250896 7.627892 0.000000 10 C 1.320751 1.357191 5.724964 9.937440 0.000000 11 C 2.201712 1.320921 5.658062 11.327541 2.085035 12 C 2.430046 3.599429 3.369503 10.037834 3.468639 13 C 3.295630 4.406517 2.967146 10.005780 4.286200 14 C 4.604417 5.890079 2.476140 10.045524 5.721691 15 C 5.732885 6.922344 3.169619 10.357282 6.774185 16 C 4.703134 6.422224 1.304069 8.888479 5.974163 17 C 6.016664 8.029651 2.305341 7.756307 7.332726 18 C 5.229317 7.356198 1.377481 6.858898 6.534019 19 C 8.234070 10.375686 6.482780 1.162331 9.088843 20 C 5.617021 7.854543 2.461083 5.390125 6.837876 21 C 6.532489 8.786123 3.730599 4.829832 7.710068 22 C 7.256505 9.507045 4.874953 3.508159 8.325480 23 C 7.178987 9.386477 5.085957 2.591289 8.153336 24 C 6.353597 8.517308 4.248166 3.509500 7.328901 25 C 5.520167 7.712411 2.867505 4.831652 6.630003 26 C 4.026894 4.366231 4.423737 11.341227 4.654987 27 C 4.401365 4.470752 5.181132 11.509709 4.777737 28 C 5.487561 5.048502 6.530434 12.823737 5.627071 29 C 6.179152 5.509482 7.204390 13.913096 6.302358 30 C 5.919159 5.420657 6.684939 13.783883 6.209288 31 C 4.911712 4.869175 5.359638 12.563989 5.435414 32 H 2.099964 2.150013 6.343742 9.637444 1.081812 33 H 3.230455 2.148390 6.153130 12.272729 3.145201 34 H 3.239204 5.016516 1.915227 8.159878 4.374942 35 H 5.082500 6.127468 3.320759 10.942017 6.139298 36 H 6.885772 8.919591 3.349169 7.712393 8.186269 37 H 6.903027 9.112930 4.071765 5.633645 8.106110 38 H 8.089211 10.321476 5.833797 3.489794 9.127103 39 H 6.612109 8.660278 4.888195 3.492683 7.465566 40 H 5.106329 7.190752 2.519940 5.646309 6.192265 41 H 4.190403 4.534430 4.924464 10.702244 4.578457 42 H 7.126990 6.235598 8.277836 14.915007 7.128080 43 H 6.715602 6.093719 7.445779 14.696237 6.979255 44 H 3.257742 3.958138 4.082525 10.968935 4.115929 45 H 2.515382 4.185040 2.759195 9.212351 3.745356 46 H 5.631208 6.950425 2.986333 9.629685 6.655981 47 H 6.631672 7.912926 3.468296 10.537648 7.735493 48 H 6.078904 6.931773 4.176432 11.319065 6.977634 11 12 13 14 15 11 C 0.000000 12 C 2.521871 0.000000 13 C 3.376540 1.552397 0.000000 14 C 4.787702 2.542295 1.564006 0.000000 15 C 5.880985 3.914509 2.559521 1.532902 0.000000 16 C 5.443590 2.965455 2.519293 1.503169 2.479273 17 C 7.205459 4.782394 4.812477 3.912269 4.669824 18 C 6.664825 4.379519 4.265426 3.667799 4.343456 19 C 10.365985 8.961027 8.922405 8.914773 9.256526 20 C 7.379211 5.359543 5.278034 4.930212 5.474256 21 C 8.372941 6.405186 6.524654 6.142685 6.763634 22 C 9.251396 7.484128 7.590639 7.340285 7.878861 23 C 9.248101 7.672085 7.623008 7.538119 7.927632 24 C 8.357982 6.825599 6.590677 6.593847 6.867441 25 C 7.381000 5.626827 5.335144 5.232167 5.557864 26 C 3.298513 2.514215 1.523577 2.534635 2.995326 27 C 3.715541 3.581479 2.532380 3.619859 3.661987 28 C 4.379192 4.721706 3.806811 4.767106 4.655394 29 C 4.687713 5.080768 4.350507 5.121816 5.094901 30 C 4.358260 4.392346 3.848281 4.420287 4.636208 31 C 3.667636 3.108357 2.562043 3.123455 3.614982 32 H 3.129842 4.455190 5.212030 6.625422 7.624773 33 H 1.081178 2.857385 3.579655 4.861535 5.901360 34 H 4.378963 2.657120 1.921961 2.475972 3.068859 35 H 4.904643 2.737497 2.167647 1.093602 2.154212 36 H 8.124711 5.740390 5.871776 4.948579 5.669386 37 H 8.619699 6.560822 6.817924 6.309392 7.041056 38 H 10.091690 8.347259 8.553590 8.271849 8.857519 39 H 8.604018 7.281112 6.931218 7.069759 7.210102 40 H 6.826523 5.136085 4.615966 4.607002 4.786425 41 H 4.003454 3.821817 2.723782 3.860114 3.813779 42 H 5.520010 6.128683 5.434352 6.172797 6.059308 43 H 5.007388 5.073219 4.697539 5.095315 5.349519 44 H 2.723467 1.091316 2.188169 2.813053 4.223481 45 H 3.300827 1.091453 2.176489 2.731044 4.174187 46 H 6.060769 4.218439 2.781334 2.167862 1.092443 47 H 6.834325 4.708121 3.511275 2.170684 1.092973 48 H 5.862043 4.237242 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735481 6.607680 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719644 3.026246 2.501490 3.716134 1.402242 22 C 5.975443 4.403589 3.772378 2.451178 2.423296 23 C 6.322856 5.203691 4.267625 1.428957 2.798838 24 C 5.540657 4.941973 3.762319 2.451604 2.423591 25 C 4.157490 3.762154 2.485095 3.717191 1.401621 26 C 3.860761 6.240899 5.750921 10.286362 6.758525 27 C 4.869058 7.231766 6.548129 10.520068 7.364667 28 C 6.123422 8.524277 7.900750 11.855018 8.744370 29 C 6.573608 8.983662 8.547366 12.904731 9.541986 30 C 5.868580 8.213062 7.959340 12.724441 9.089801 31 C 4.527046 6.851257 6.606909 11.483763 7.761479 32 H 6.758531 7.930712 7.043816 8.882580 7.136754 33 H 5.722539 7.619963 7.213240 11.281424 8.075557 34 H 2.430956 4.179086 3.163856 7.097581 3.775253 35 H 2.118737 4.261010 4.330079 9.797715 5.699552 36 H 3.489918 1.080586 2.214890 6.603706 2.938923 37 H 4.826185 2.738209 2.728271 4.581821 2.162382 38 H 6.863468 5.067060 4.646696 2.673227 3.406842 39 H 6.182876 5.881433 4.632026 2.674418 3.407154 40 H 3.778454 4.032854 2.685236 4.591847 2.151397 41 H 4.886262 7.128789 6.269240 9.755597 6.899045 42 H 7.638088 10.050613 9.624049 13.922547 10.612538 43 H 6.513910 8.773875 8.661447 13.618661 9.866635 44 H 3.379841 5.135998 5.003896 9.876000 6.124077 45 H 2.551911 3.918835 3.530727 8.121777 4.475399 46 H 2.763979 4.793456 4.183917 8.566040 5.079270 47 H 2.689684 4.480806 4.392785 9.428154 5.578145 48 H 3.434282 5.703985 5.399764 10.234440 6.521949 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426822 1.400862 0.000000 25 C 2.414528 2.788912 2.410298 1.385655 0.000000 26 C 8.032243 9.073192 9.026367 7.917273 6.706586 27 C 8.697549 9.605096 9.358693 8.136146 7.051333 28 C 10.080343 10.988207 10.717688 9.473458 8.413025 29 C 10.841519 11.849037 11.704906 10.515441 9.373691 30 C 10.323874 11.431264 11.449933 10.355112 9.124466 31 C 8.970076 10.101220 10.181089 9.138488 7.876139 32 H 7.917223 8.365075 8.089104 7.319520 6.812177 33 H 9.096714 10.059791 10.113530 9.206227 8.149360 34 H 5.106737 6.000206 5.844637 4.726418 3.533591 35 H 6.800751 8.070075 8.397957 7.541054 6.166347 36 H 2.928521 4.248985 5.272020 5.286246 4.290058 37 H 1.085087 2.132821 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158354 3.409019 3.873519 39 H 3.873716 3.409324 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394010 2.142933 1.084233 41 H 8.249598 9.042496 8.664808 7.390224 6.406720 42 H 11.918932 12.915458 12.742525 11.532542 10.412701 43 H 11.054208 12.213806 12.315565 11.266714 10.003452 44 H 7.090850 8.248144 8.557968 7.779327 6.543236 45 H 5.418951 6.518603 6.814158 6.092894 4.902408 46 H 6.434522 7.421079 7.300056 6.144437 4.914846 47 H 6.773555 7.929204 8.084593 7.121575 5.810536 48 H 7.826558 8.928641 8.928150 7.816272 6.534869 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395957 2.380279 2.723385 2.395500 1.384939 32 H 5.626310 5.611800 6.434423 7.199640 7.211712 33 H 3.139100 3.651136 4.059756 4.058451 3.593010 34 H 3.193686 3.609097 4.993778 5.875527 5.632161 35 H 2.761126 4.038796 4.995883 5.052049 4.099010 36 H 7.294958 8.307920 9.595262 10.023949 9.208583 37 H 8.336522 9.142937 10.512578 11.159992 10.517928 38 H 10.052521 10.629918 12.015176 12.846569 12.382701 39 H 8.139607 8.173578 9.456793 10.591376 10.572989 40 H 5.885299 6.113576 7.452940 8.462794 8.305593 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411441 3.870182 3.380227 2.164331 1.084430 44 H 2.738362 3.986807 4.924685 4.980568 4.046574 45 H 3.459716 4.486824 5.711446 6.134234 5.429872 46 H 3.321292 3.651947 4.734081 5.439960 5.222889 47 H 4.004647 4.723698 5.636632 5.958200 5.404405 48 H 2.663040 3.187350 3.924802 4.234176 3.847354 31 32 33 34 35 31 C 0.000000 32 H 6.474737 0.000000 33 H 3.096642 4.161173 0.000000 34 H 4.431782 5.006260 4.955059 0.000000 35 H 2.827929 7.117711 4.774110 3.479571 0.000000 36 H 7.848878 8.734545 8.544517 5.221370 5.204331 37 H 9.140930 8.379623 9.278428 5.636651 6.814502 38 H 11.036704 9.124242 10.903822 7.024765 8.939320 39 H 9.433598 7.367280 9.477109 5.013449 8.079081 40 H 7.116498 6.442502 7.555979 2.745172 5.623867 41 H 3.368759 5.269159 4.209915 3.169421 4.519594 42 H 3.389588 7.981362 4.825465 6.929591 6.059130 43 H 2.135596 8.002027 4.102811 6.553202 4.570974 44 H 2.802976 5.152989 2.684236 3.639716 2.561259 45 H 4.102921 4.594125 3.789910 2.552692 3.023437 46 H 4.246934 7.399133 6.235511 2.645292 3.062039 47 H 4.425975 8.583116 6.822670 3.878724 2.513591 48 H 3.064514 7.871962 5.722039 3.742021 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306244 0.000000 38 H 4.708678 2.457353 0.000000 39 H 6.300845 4.958543 4.304358 0.000000 40 H 4.762378 4.299319 4.957738 2.473261 0.000000 41 H 8.205808 8.805899 10.089065 7.325673 5.423856 42 H 11.086977 12.243173 13.918260 11.567074 9.481692 43 H 9.720080 11.164944 13.133947 11.536925 9.226437 44 H 6.026932 7.105292 9.057711 8.292731 6.097804 45 H 4.824243 5.524302 7.339406 6.662774 4.587169 46 H 5.804910 6.869984 8.446140 6.371972 4.036490 47 H 5.371502 6.958575 8.857948 7.541252 5.154878 48 H 6.700665 8.106391 9.918054 8.081848 5.697027 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953018 2.522813 0.000000 44 H 4.472757 5.980394 4.525142 0.000000 45 H 4.562841 7.193157 6.080593 1.772827 0.000000 46 H 3.490852 6.395500 6.058335 4.762405 4.401566 47 H 4.892012 6.872575 5.984581 4.908074 4.821360 48 H 3.550090 5.131428 4.545190 4.413757 4.734835 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305668 0.0724291 0.0656209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9870846983 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= 0.000019 0.000003 -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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2931. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 1363 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2754. Iteration 1 A^-1*A deviation from orthogonality is 2.77D-15 for 1331 708. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 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 -0.000000058 0.000000108 -0.000000243 2 9 0.000000243 0.000000689 0.000000416 3 9 0.000000127 0.000000839 0.000000165 4 8 -0.000000011 0.000000138 0.000000074 5 7 0.000000440 -0.000000006 0.000000488 6 7 0.000000099 -0.000000196 0.000000416 7 7 0.000000416 -0.000000002 0.000000746 8 7 -0.000000182 -0.000000090 -0.000000193 9 7 -0.000000428 -0.000001505 -0.000000779 10 6 0.000000273 -0.000000297 0.000000709 11 6 0.000000229 0.000000113 0.000000683 12 6 0.000000041 0.000000141 0.000000404 13 6 0.000000007 0.000000188 0.000000069 14 6 -0.000000031 0.000000409 -0.000000031 15 6 -0.000000079 0.000000506 -0.000000299 16 6 0.000000020 0.000000060 -0.000000036 17 6 -0.000000147 -0.000000321 -0.000000136 18 6 -0.000000015 -0.000000265 -0.000000550 19 6 -0.000000395 -0.000001290 -0.000000699 20 6 -0.000000177 -0.000000610 -0.000000387 21 6 -0.000000203 -0.000000839 -0.000000326 22 6 -0.000000302 -0.000001060 -0.000000490 23 6 -0.000000291 -0.000001065 -0.000000665 24 6 -0.000000269 -0.000000834 -0.000000511 25 6 -0.000000245 -0.000000582 -0.000000481 26 6 0.000000079 0.000000550 0.000000216 27 6 0.000000048 0.000000603 0.000000179 28 6 0.000000193 0.000000781 0.000000254 29 6 0.000000179 0.000001023 0.000000356 30 6 0.000000216 0.000000980 0.000000422 31 6 0.000000247 0.000000676 0.000000419 32 1 0.000000299 -0.000000428 0.000000651 33 1 0.000000374 0.000000304 0.000000748 34 1 -0.000000031 -0.000000009 -0.000000156 35 1 0.000000044 0.000000436 0.000000068 36 1 -0.000000206 -0.000000385 -0.000000259 37 1 -0.000000212 -0.000000830 -0.000000333 38 1 -0.000000297 -0.000001249 -0.000000521 39 1 -0.000000337 -0.000000815 -0.000000648 40 1 -0.000000225 -0.000000398 -0.000000445 41 1 0.000000045 0.000000422 0.000000023 42 1 0.000000244 0.000001192 0.000000416 43 1 0.000000298 0.000001111 0.000000530 44 1 0.000000227 0.000000228 0.000000488 45 1 0.000000171 -0.000000101 0.000000237 46 1 -0.000000183 0.000000402 -0.000000388 47 1 -0.000000157 0.000000569 -0.000000391 48 1 -0.000000075 0.000000711 -0.000000206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001505 RMS 0.000000480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000110 RMS 0.000000032 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= -9.09D-12 DEPred=-6.67D-12 R= 1.36D+00 Trust test= 1.36D+00 RLast= 5.48D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00208 0.00314 0.00342 0.00420 0.00693 Eigenvalues --- 0.00849 0.00956 0.01331 0.01483 0.01655 Eigenvalues --- 0.01805 0.01915 0.02037 0.02072 0.02078 Eigenvalues --- 0.02139 0.02150 0.02169 0.02184 0.02194 Eigenvalues --- 0.02203 0.02211 0.02219 0.02236 0.02242 Eigenvalues --- 0.02261 0.02269 0.02286 0.02295 0.02405 Eigenvalues --- 0.02449 0.02500 0.03199 0.04546 0.04780 Eigenvalues --- 0.04888 0.05064 0.05448 0.05546 0.05598 Eigenvalues --- 0.05845 0.05929 0.06537 0.06701 0.07449 Eigenvalues --- 0.07472 0.08510 0.08659 0.09840 0.12720 Eigenvalues --- 0.14921 0.15364 0.15819 0.15903 0.15961 Eigenvalues --- 0.15993 0.16001 0.16002 0.16010 0.16019 Eigenvalues --- 0.16028 0.16098 0.16137 0.16943 0.18126 Eigenvalues --- 0.19091 0.19489 0.20764 0.21668 0.22109 Eigenvalues --- 0.22191 0.22859 0.23070 0.23505 0.23795 Eigenvalues --- 0.24234 0.24562 0.24804 0.24900 0.25010 Eigenvalues --- 0.25114 0.25378 0.25755 0.26233 0.26706 Eigenvalues --- 0.27493 0.28591 0.29548 0.29970 0.30756 Eigenvalues --- 0.32719 0.33564 0.34462 0.34500 0.34552 Eigenvalues --- 0.34685 0.34731 0.34786 0.35066 0.35349 Eigenvalues --- 0.35419 0.35446 0.35482 0.35496 0.35556 Eigenvalues --- 0.35679 0.35915 0.35996 0.36440 0.37006 Eigenvalues --- 0.39749 0.40964 0.41539 0.42242 0.42531 Eigenvalues --- 0.42975 0.44035 0.45490 0.45689 0.46795 Eigenvalues --- 0.46915 0.46964 0.47452 0.47718 0.47839 Eigenvalues --- 0.48076 0.48761 0.49269 0.51544 0.51823 Eigenvalues --- 0.52971 0.54203 0.54352 0.56791 0.59576 Eigenvalues --- 0.62415 0.68012 1.26607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 177 176 175 174 173 172 171 170 169 168 RFO step: Lambda=-1.80947920D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08477193D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001605 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 -0.00000 0.00000 -0.00000 -0.00000 3.27903 R2 3.23777 0.00000 0.00000 0.00000 0.00000 3.23777 R3 2.55707 -0.00000 0.00000 -0.00000 -0.00000 2.55707 R4 2.53667 0.00000 0.00000 -0.00000 -0.00000 2.53667 R5 2.64916 -0.00000 0.00000 0.00000 0.00000 2.64916 R6 1.84578 -0.00000 0.00000 -0.00000 -0.00000 1.84578 R7 2.54818 -0.00000 0.00000 -0.00000 -0.00000 2.54818 R8 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R9 2.72919 0.00000 0.00000 0.00000 0.00000 2.72919 R10 2.49586 -0.00000 0.00000 0.00000 0.00000 2.49586 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49618 0.00000 0.00000 0.00000 0.00000 2.49618 R13 2.46433 -0.00000 0.00000 -0.00000 -0.00000 2.46433 R14 2.60306 -0.00000 0.00000 -0.00000 -0.00000 2.60306 R15 2.19649 -0.00000 0.00000 0.00000 0.00000 2.19649 R16 2.04433 0.00000 0.00000 0.00000 0.00000 2.04433 R17 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R18 2.93360 0.00000 0.00000 0.00000 0.00000 2.93360 R19 2.06229 -0.00000 0.00000 -0.00000 -0.00000 2.06229 R20 2.06255 -0.00000 0.00000 -0.00000 -0.00000 2.06255 R21 2.95554 -0.00000 0.00000 -0.00000 -0.00000 2.95554 R22 2.87914 -0.00000 0.00000 -0.00000 -0.00000 2.87914 R23 2.89676 0.00000 0.00000 0.00000 0.00000 2.89676 R24 2.84058 -0.00000 0.00000 0.00000 0.00000 2.84058 R25 2.06661 -0.00000 0.00000 -0.00000 -0.00000 2.06661 R26 2.06442 -0.00000 0.00000 -0.00000 -0.00000 2.06442 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06500 -0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59094 0.00000 0.00000 0.00000 0.00000 2.59095 R30 2.04201 0.00000 0.00000 0.00000 0.00000 2.04201 R31 2.77577 0.00000 0.00000 0.00000 0.00000 2.77577 R32 2.70034 -0.00000 0.00000 -0.00000 -0.00000 2.70034 R33 2.64985 0.00000 0.00000 0.00000 0.00000 2.64985 R34 2.64868 -0.00000 0.00000 -0.00000 -0.00000 2.64868 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05052 0.00000 0.00000 -0.00000 -0.00000 2.05052 R37 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64725 -0.00000 0.00000 -0.00000 -0.00000 2.64725 R40 2.61851 0.00000 0.00000 0.00000 0.00000 2.61851 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 2.63625 -0.00000 0.00000 -0.00000 -0.00000 2.63625 R44 2.63798 -0.00000 0.00000 -0.00000 -0.00000 2.63798 R45 2.61936 0.00000 0.00000 -0.00000 -0.00000 2.61936 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61876 0.00000 0.00000 0.00000 0.00000 2.61876 R48 2.62818 0.00000 0.00000 -0.00000 -0.00000 2.62818 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61715 0.00000 0.00000 0.00000 0.00000 2.61715 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56465 -0.00000 0.00000 -0.00000 -0.00000 1.56465 A2 1.85758 0.00000 0.00000 -0.00000 -0.00000 1.85758 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.11036 -0.00000 0.00000 -0.00000 -0.00000 2.11036 A5 2.25826 0.00000 0.00000 0.00000 0.00000 2.25826 A6 1.78747 0.00000 0.00000 0.00000 0.00000 1.78747 A7 1.78454 -0.00000 0.00000 0.00000 0.00000 1.78454 A8 1.96018 -0.00000 0.00000 0.00000 0.00000 1.96018 A9 2.01053 -0.00000 0.00000 -0.00000 -0.00000 2.01053 A10 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A11 2.15121 0.00000 0.00000 0.00000 0.00000 2.15121 A12 1.92827 -0.00000 0.00000 -0.00000 -0.00000 1.92827 A13 2.14580 0.00000 0.00000 0.00000 0.00000 2.14580 A14 2.20906 0.00000 0.00000 0.00000 0.00000 2.20906 A15 1.96613 -0.00000 0.00000 -0.00000 -0.00000 1.96613 A16 1.90001 0.00000 0.00000 0.00000 0.00000 1.90001 A17 1.85811 0.00000 0.00000 -0.00000 -0.00000 1.85811 A18 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A19 1.91261 0.00000 0.00000 -0.00000 -0.00000 1.91261 A20 1.89580 0.00000 0.00000 0.00000 0.00000 1.89580 A21 1.91772 -0.00000 0.00000 -0.00000 -0.00000 1.91772 A22 1.92664 -0.00000 0.00000 0.00000 0.00000 1.92664 A23 1.87161 0.00000 0.00000 0.00000 0.00000 1.87161 A24 1.90814 0.00000 0.00000 0.00000 0.00000 1.90814 A25 1.91361 -0.00000 0.00000 0.00000 0.00000 1.91361 A26 1.92589 -0.00000 0.00000 -0.00000 -0.00000 1.92589 A27 1.94557 -0.00000 0.00000 0.00000 0.00000 1.94557 A28 1.92735 0.00000 0.00000 0.00000 0.00000 1.92735 A29 1.88481 0.00000 0.00000 0.00000 0.00000 1.88481 A30 1.91094 -0.00000 0.00000 -0.00000 -0.00000 1.91094 A31 1.90346 -0.00000 0.00000 -0.00000 -0.00000 1.90346 A32 1.89059 0.00000 0.00000 -0.00000 -0.00000 1.89059 A33 1.92333 0.00000 0.00000 0.00000 0.00000 1.92333 A34 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A35 1.93064 -0.00000 0.00000 0.00000 0.00000 1.93064 A36 1.89681 -0.00000 0.00000 -0.00000 -0.00000 1.89681 A37 1.89567 -0.00000 0.00000 0.00000 0.00000 1.89567 A38 1.88984 0.00000 0.00000 -0.00000 -0.00000 1.88984 A39 1.98237 0.00000 0.00000 0.00000 0.00000 1.98237 A40 2.14282 -0.00000 0.00000 -0.00000 -0.00000 2.14282 A41 2.15772 -0.00000 0.00000 0.00000 0.00000 2.15772 A42 1.92753 -0.00000 0.00000 -0.00000 -0.00000 1.92753 A43 2.10675 -0.00000 0.00000 -0.00000 -0.00000 2.10674 A44 2.24865 0.00000 0.00000 0.00000 0.00000 2.24865 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08828 0.00000 0.00000 0.00000 0.00000 2.08828 A47 2.20485 -0.00000 0.00000 -0.00000 -0.00000 2.20485 A48 2.11523 0.00000 0.00000 0.00000 0.00000 2.11523 A49 2.09293 0.00000 0.00000 0.00000 0.00000 2.09293 A50 2.07503 -0.00000 0.00000 -0.00000 -0.00000 2.07503 A51 2.10856 -0.00000 0.00000 0.00000 0.00000 2.10856 A52 2.09844 0.00000 0.00000 0.00000 0.00000 2.09844 A53 2.07604 0.00000 0.00000 -0.00000 -0.00000 2.07604 A54 2.09029 -0.00000 0.00000 0.00000 0.00000 2.09029 A55 2.09989 0.00000 0.00000 -0.00000 -0.00000 2.09989 A56 2.09297 0.00000 0.00000 -0.00000 -0.00000 2.09297 A57 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09377 A58 2.09562 0.00000 0.00000 0.00000 0.00000 2.09562 A59 2.09378 0.00000 0.00000 -0.00000 -0.00000 2.09378 A60 2.09023 -0.00000 0.00000 -0.00000 -0.00000 2.09023 A61 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A62 2.09994 -0.00000 0.00000 -0.00000 -0.00000 2.09994 A63 2.10844 0.00000 0.00000 0.00000 0.00000 2.10844 A64 2.08255 0.00000 0.00000 0.00000 0.00000 2.08255 A65 2.09216 -0.00000 0.00000 -0.00000 -0.00000 2.09216 A66 2.09985 0.00000 0.00000 0.00000 0.00000 2.09985 A67 2.14042 -0.00000 0.00000 -0.00000 -0.00000 2.14042 A68 2.04281 0.00000 0.00000 0.00000 0.00000 2.04281 A69 2.09460 0.00000 0.00000 0.00000 0.00000 2.09460 A70 2.08652 0.00000 0.00000 0.00000 0.00000 2.08652 A71 2.10207 -0.00000 0.00000 -0.00000 -0.00000 2.10207 A72 2.07032 0.00000 0.00000 0.00000 0.00000 2.07032 A73 2.07625 0.00000 0.00000 0.00000 0.00000 2.07626 A74 2.13661 -0.00000 0.00000 -0.00000 -0.00000 2.13661 A75 2.06268 -0.00000 0.00000 0.00000 0.00000 2.06268 A76 2.10028 0.00000 0.00000 0.00000 0.00000 2.10028 A77 2.12022 0.00000 0.00000 -0.00000 -0.00000 2.12022 A78 2.08244 -0.00000 0.00000 -0.00000 -0.00000 2.08244 A79 2.11981 -0.00000 0.00000 -0.00000 -0.00000 2.11981 A80 2.08094 0.00000 0.00000 0.00000 0.00000 2.08094 A81 2.08299 -0.00000 0.00000 -0.00000 -0.00000 2.08299 A82 2.05295 0.00000 0.00000 0.00000 0.00000 2.05295 A83 2.14724 0.00000 0.00000 0.00000 0.00000 2.14724 A84 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 A85 3.14243 0.00000 0.00000 0.00000 0.00000 3.14243 D1 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D2 3.11764 -0.00000 0.00000 -0.00000 -0.00000 3.11764 D3 0.00680 0.00000 0.00000 0.00000 0.00000 0.00680 D4 -3.11240 0.00000 0.00000 -0.00000 -0.00000 -3.11241 D5 1.26821 0.00000 0.00000 0.00000 0.00000 1.26821 D6 -0.83759 -0.00000 0.00000 0.00000 0.00000 -0.83759 D7 -2.93622 0.00000 0.00000 0.00000 0.00000 -2.93621 D8 0.00279 -0.00000 0.00000 -0.00000 -0.00000 0.00279 D9 3.11014 0.00000 0.00000 0.00000 0.00000 3.11014 D10 -0.00386 0.00000 0.00000 0.00000 0.00000 -0.00386 D11 -3.13549 -0.00000 0.00000 -0.00000 -0.00000 -3.13549 D12 -3.10744 -0.00000 0.00000 -0.00000 -0.00000 -3.10744 D13 0.04412 -0.00000 0.00000 -0.00000 -0.00000 0.04412 D14 -1.56805 -0.00000 0.00000 -0.00001 -0.00001 -1.56806 D15 2.56941 -0.00000 0.00000 -0.00001 -0.00001 2.56940 D16 0.52871 -0.00000 0.00000 -0.00001 -0.00001 0.52869 D17 1.53181 -0.00000 0.00000 -0.00001 -0.00001 1.53180 D18 -0.61391 -0.00000 0.00000 -0.00001 -0.00001 -0.61392 D19 -2.65462 -0.00000 0.00000 -0.00001 -0.00001 -2.65463 D20 -0.00092 -0.00000 0.00000 -0.00000 -0.00000 -0.00092 D21 3.13317 0.00000 0.00000 0.00000 0.00000 3.13317 D22 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D23 -3.13523 -0.00000 0.00000 -0.00000 -0.00000 -3.13523 D24 0.00303 -0.00000 0.00000 -0.00000 -0.00000 0.00303 D25 3.13420 0.00000 0.00000 0.00000 0.00000 3.13421 D26 -0.00791 0.00000 0.00000 0.00000 0.00000 -0.00791 D27 -3.12469 0.00000 0.00000 0.00000 0.00000 -3.12469 D28 0.01347 -0.00000 0.00000 -0.00000 -0.00000 0.01347 D29 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-0.00000 -0.00000 0.00106 D121 3.13842 0.00000 0.00000 0.00000 0.00000 3.13842 D122 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D123 -0.00389 -0.00000 0.00000 0.00000 0.00000 -0.00389 D124 3.14058 -0.00000 0.00000 -0.00000 -0.00000 3.14058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000092 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-6.314498D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963929 7.975236 6.692538 2 9 0 -2.001262 10.812195 2.800646 3 9 0 2.380789 9.369810 -0.041611 4 8 0 1.081695 8.427956 4.472777 5 7 0 1.113062 11.199952 5.092889 6 7 0 2.115474 10.928005 5.952830 7 7 0 2.702493 12.609292 4.559575 8 7 0 -0.488441 7.381189 6.490048 9 7 0 3.763519 4.213863 11.973991 10 6 0 3.041952 11.797874 5.593179 11 6 0 1.480430 12.199214 4.271080 12 6 0 -0.110828 10.433500 5.113687 13 6 0 -0.055747 9.193710 4.181044 14 6 0 -1.351871 8.340594 4.376922 15 6 0 -1.362351 7.116076 3.454840 16 6 0 -1.474213 7.892841 5.806631 17 6 0 -2.183560 7.277739 8.049044 18 6 0 -0.863940 7.032998 7.768804 19 6 0 2.979739 4.694530 11.262892 20 6 0 0.123598 6.439555 8.679949 21 6 0 -0.114773 6.363651 10.059695 22 6 0 0.815693 5.790162 10.909670 23 6 0 2.015252 5.284743 10.389202 24 6 0 2.268877 5.362432 9.013683 25 6 0 1.328763 5.935263 8.172202 26 6 0 0.065414 9.648017 2.731833 27 6 0 1.181926 9.294128 1.974003 28 6 0 1.294465 9.726221 0.661787 29 6 0 0.328217 10.510801 0.052515 30 6 0 -0.790363 10.871020 0.796338 31 6 0 -0.900856 10.438656 2.107409 32 1 0 3.995474 11.851803 6.101317 33 1 0 0.834195 12.593228 3.499018 34 1 0 0.907117 7.988421 5.327388 35 1 0 -2.211777 8.973383 4.140055 36 1 0 -2.733603 7.070143 8.955699 37 1 0 -1.028477 6.771456 10.479522 38 1 0 0.624280 5.738274 11.976021 39 1 0 3.197557 4.971620 8.611800 40 1 0 1.519906 5.989494 7.106329 41 1 0 1.956952 8.682330 2.418510 42 1 0 0.450734 10.829926 -0.976325 43 1 0 -1.578965 11.482782 0.372261 44 1 0 -0.940221 11.085498 4.834444 45 1 0 -0.254944 10.108841 6.145722 46 1 0 -0.479322 6.499205 3.636943 47 1 0 -2.254901 6.511469 3.634827 48 1 0 -1.362591 7.423914 2.406345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911404 0.000000 3 F 8.709742 5.418604 0.000000 4 O 4.636741 4.240901 4.791079 0.000000 5 N 5.438706 3.886353 5.596395 2.840683 0.000000 6 N 5.921685 5.186250 6.199329 3.083748 1.348438 7 N 7.624458 5.333732 5.636369 4.485320 2.190196 8 N 2.553808 5.260429 7.406056 2.762323 4.370333 9 N 9.343459 12.685462 13.148020 9.012157 10.157752 10 C 7.203594 5.848402 6.171182 4.056385 2.080486 11 C 6.592251 4.025937 5.235979 3.797638 1.344936 12 C 4.083628 3.011197 5.823804 2.419728 1.444226 13 C 4.031105 2.882710 4.878374 1.401878 2.494510 14 C 2.845048 3.002527 5.874987 2.437019 3.842451 15 C 3.712936 3.807555 5.596033 2.954756 5.048654 16 C 1.735187 4.223310 7.158520 2.932265 4.259155 17 C 1.713355 6.330189 9.522013 4.977406 5.915262 18 C 2.540889 6.344953 8.774482 4.073720 5.332219 19 C 8.184030 11.569174 12.247807 7.977888 9.158271 20 C 3.980067 7.628971 9.473484 4.750997 6.042136 21 C 4.696024 8.720216 10.830568 6.075075 7.040351 22 C 6.069949 9.945467 11.627293 6.961487 7.949163 23 C 6.759906 10.211332 11.208178 6.764274 7.990906 24 C 6.292592 9.302463 9.903027 5.605949 7.126371 25 C 4.977760 7.982928 8.964908 4.467695 6.102920 26 C 5.259497 2.373014 3.623582 2.356324 3.013413 27 C 6.418112 3.622230 2.346423 2.646540 3.655729 28 C 7.587479 4.076257 1.342347 4.031676 4.673270 29 C 7.833085 3.615181 2.350270 4.944157 5.147454 30 C 6.919186 2.342432 3.607214 4.794723 4.710793 31 C 5.598939 1.353145 4.065700 3.683530 3.680832 32 H 7.988154 6.923587 6.819315 4.781734 3.122521 33 H 6.778655 3.420470 5.031742 4.284735 2.135278 34 H 4.104730 4.776692 5.736383 0.976743 3.226659 35 H 2.842042 2.284636 6.223756 3.354870 4.113399 36 H 2.448293 7.240438 10.601748 6.041253 6.839112 37 H 4.419989 8.731495 11.360843 6.578586 7.294764 38 H 6.767159 10.808592 12.676627 7.983877 8.800361 39 H 7.118228 9.742152 9.741288 5.792636 7.451172 40 H 4.921298 7.361792 7.953659 3.615760 5.600744 41 H 6.556094 4.511077 2.589298 2.247397 3.768670 42 H 8.866828 4.503122 2.594368 5.988346 6.116450 43 H 7.359817 2.554423 4.507282 5.764140 5.441629 44 H 4.149896 2.310158 6.143989 3.358791 2.072647 45 H 3.491400 3.838472 6.765822 2.722264 2.042161 46 H 4.205783 4.649471 5.472875 2.618296 5.172281 47 H 3.463370 4.388215 6.570839 3.938014 5.954073 48 H 4.608654 3.470421 4.877694 3.354516 5.254031 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432706 6.421982 0.000000 9 N 9.167886 11.250892 7.627893 0.000000 10 C 1.320751 1.357191 5.724960 9.937437 0.000000 11 C 2.201712 1.320922 5.658059 11.327540 2.085035 12 C 2.430045 3.599430 3.369505 10.037839 3.468639 13 C 3.295634 4.406515 2.967146 10.005783 4.286203 14 C 4.604418 5.890078 2.476140 10.045526 5.721691 15 C 5.732889 6.922342 3.169620 10.357283 6.774187 16 C 4.703132 6.422222 1.304069 8.888479 5.974161 17 C 6.016665 8.029656 2.305341 7.756307 7.332727 18 C 5.229317 7.356198 1.377481 6.858899 6.534018 19 C 8.234071 10.375682 6.482781 1.162331 9.088840 20 C 5.617022 7.854542 2.461083 5.390125 6.837874 21 C 6.532509 8.786145 3.730602 4.829831 7.710089 22 C 7.256523 9.507064 4.874955 3.508159 8.325498 23 C 7.178987 9.386473 5.085958 2.591288 8.153333 24 C 6.353578 8.517281 4.248165 3.509501 7.328875 25 C 5.520145 7.712384 2.867503 4.831652 6.629976 26 C 4.026902 4.366232 4.423737 11.341230 4.654994 27 C 4.401378 4.470752 5.181131 11.509712 4.777748 28 C 5.487575 5.048504 6.530433 12.823739 5.627085 29 C 6.179164 5.509487 7.204390 13.913099 6.302371 30 C 5.919168 5.420663 6.684939 13.783886 6.209298 31 C 4.911718 4.869180 5.359638 12.563992 5.435421 32 H 2.099964 2.150013 6.343737 9.637439 1.081812 33 H 3.230455 2.148390 6.153127 12.272729 3.145201 34 H 3.239207 5.016509 1.915226 8.159881 4.374940 35 H 5.082500 6.127470 3.320759 10.942018 6.139299 36 H 6.885773 8.919597 3.349169 7.712394 8.186270 37 H 6.903062 9.112971 4.071770 5.633644 8.106147 38 H 8.089241 10.321509 5.833800 3.489793 9.127134 39 H 6.612075 8.660233 4.888193 3.492684 7.465523 40 H 5.106286 7.190703 2.519936 5.646309 6.192216 41 H 4.190418 4.534427 4.924463 10.702247 4.578467 42 H 7.127003 6.235604 8.277836 14.915010 7.128094 43 H 6.715609 6.093727 7.445779 14.696240 6.979265 44 H 3.257740 3.958140 4.082528 10.968942 4.115929 45 H 2.515377 4.185040 2.759196 9.212357 3.745353 46 H 5.631214 6.950422 2.986334 9.629687 6.655985 47 H 6.631675 7.912924 3.468297 10.537649 7.735495 48 H 6.078910 6.931772 4.176433 11.319067 6.977639 11 12 13 14 15 11 C 0.000000 12 C 2.521871 0.000000 13 C 3.376536 1.552397 0.000000 14 C 4.787701 2.542295 1.564006 0.000000 15 C 5.880981 3.914509 2.559521 1.532902 0.000000 16 C 5.443590 2.965457 2.519293 1.503169 2.479273 17 C 7.205467 4.782401 4.812480 3.912269 4.669821 18 C 6.664828 4.379524 4.265428 3.667799 4.343455 19 C 10.365985 8.961032 8.922408 8.914775 9.256527 20 C 7.379213 5.359549 5.278037 4.930212 5.474256 21 C 8.372964 6.405207 6.524665 6.142688 6.763630 22 C 9.251416 7.484146 7.590649 7.340288 7.878858 23 C 9.248101 7.672091 7.623011 7.538120 7.927633 24 C 8.357961 6.825591 6.590672 6.593846 6.867445 25 C 7.380978 5.626817 5.335137 5.232166 5.557869 26 C 3.298509 2.514215 1.523577 2.534634 2.995325 27 C 3.715534 3.581480 2.532380 3.619858 3.661985 28 C 4.379187 4.721707 3.806811 4.767105 4.655392 29 C 4.687710 5.080768 4.350507 5.121815 5.094899 30 C 4.358260 4.392346 3.848281 4.420286 4.636206 31 C 3.667637 3.108357 2.562043 3.123455 3.614981 32 H 3.129842 4.455190 5.212034 6.625423 7.624778 33 H 1.081178 2.857385 3.579647 4.861532 5.901352 34 H 4.378955 2.657121 1.921960 2.475972 3.068860 35 H 4.904645 2.737497 2.167646 1.093602 2.154212 36 H 8.124721 5.740398 5.871778 4.948578 5.669382 37 H 8.619740 6.560855 6.817943 6.309398 7.041050 38 H 10.091722 8.347285 8.553605 8.271853 8.857515 39 H 8.603980 7.281094 6.931206 7.069757 7.210109 40 H 6.826479 5.136059 4.615948 4.606999 4.786435 41 H 4.003444 3.821818 2.723783 3.860113 3.813778 42 H 5.520008 6.128683 5.434352 6.172796 6.059306 43 H 5.007391 5.073218 4.697539 5.095315 5.349518 44 H 2.723471 1.091316 2.188170 2.813055 4.223483 45 H 3.300828 1.091452 2.176489 2.731043 4.174186 46 H 6.060764 4.218441 2.781335 2.167862 1.092443 47 H 6.834322 4.708121 3.511275 2.170683 1.092973 48 H 5.862039 4.237242 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735482 6.607681 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719646 3.026244 2.501491 3.716134 1.402242 22 C 5.975445 4.403587 3.772379 2.451178 2.423296 23 C 6.322856 5.203691 4.267626 1.428957 2.798839 24 C 5.540657 4.941975 3.762320 2.451604 2.423591 25 C 4.157489 3.762157 2.485095 3.717191 1.401621 26 C 3.860761 6.240900 5.750922 10.286364 6.758527 27 C 4.869057 7.231766 6.548129 10.520070 7.364669 28 C 6.123421 8.524277 7.900750 11.855020 8.744371 29 C 6.573608 8.983663 8.547366 12.904733 9.541987 30 C 5.868580 8.213064 7.959341 12.724443 9.089803 31 C 4.527047 6.851259 6.606910 11.483766 7.761481 32 H 6.758528 7.930710 7.043813 8.882574 7.136749 33 H 5.722539 7.619974 7.213244 11.281424 8.075560 34 H 2.430955 4.179087 3.163857 7.097583 3.775255 35 H 2.118737 4.261010 4.330079 9.797716 5.699552 36 H 3.489918 1.080586 2.214891 6.603708 2.938924 37 H 4.826189 2.738204 2.728272 4.581821 2.162382 38 H 6.863470 5.067057 4.646696 2.673227 3.406842 39 H 6.182875 5.881436 4.632027 2.674419 3.407154 40 H 3.778452 4.032859 2.685237 4.591847 2.151397 41 H 4.886261 7.128789 6.269240 9.755600 6.899046 42 H 7.638087 10.050613 9.624049 13.922550 10.612540 43 H 6.513910 8.773877 8.661449 13.618663 9.866637 44 H 3.379845 5.136008 5.003903 9.876007 6.124084 45 H 2.551911 3.918843 3.530733 8.121783 4.475405 46 H 2.763979 4.793452 4.183915 8.566041 5.079269 47 H 2.689683 4.480800 4.392782 9.428155 5.578143 48 H 3.434282 5.703981 5.399762 10.234441 6.521949 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426822 1.400862 0.000000 25 C 2.414528 2.788912 2.410298 1.385655 0.000000 26 C 8.032253 9.073201 9.026369 7.917267 6.706579 27 C 8.697559 9.605105 9.358695 8.136140 7.051326 28 C 10.080352 10.988216 10.717690 9.473452 8.413018 29 C 10.841529 11.849045 11.704908 10.515436 9.373684 30 C 10.323884 11.431274 11.449935 10.355107 9.124459 31 C 8.970086 10.101229 10.181091 9.138483 7.876132 32 H 7.917241 8.365092 8.089099 7.319491 6.812147 33 H 9.096738 10.059812 10.113530 9.206207 8.149340 34 H 5.106747 6.000214 5.844639 4.726413 3.533583 35 H 6.800755 8.070078 8.397957 7.541052 6.166345 36 H 2.928516 4.248983 5.272022 5.286250 4.290063 37 H 1.085087 2.132821 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158354 3.409018 3.873519 39 H 3.873716 3.409324 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394009 2.142933 1.084233 41 H 8.249607 9.042505 8.664810 7.390217 6.406712 42 H 11.918941 12.915467 12.742527 11.532536 10.412694 43 H 11.054218 12.213816 12.315568 11.266709 10.003446 44 H 7.090871 8.248163 8.557975 7.779321 6.543228 45 H 5.418974 6.518623 6.814165 6.092886 4.902397 46 H 6.434518 7.421076 7.300057 6.144443 4.914853 47 H 6.773546 7.929197 8.084594 7.121583 5.810545 48 H 7.826555 8.928639 8.928151 7.816276 6.534873 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395957 2.380279 2.723385 2.395500 1.384939 32 H 5.626320 5.611815 6.434441 7.199658 7.211725 33 H 3.139087 3.651116 4.059736 4.058436 3.593002 34 H 3.193686 3.609096 4.993778 5.875526 5.632160 35 H 2.761126 4.038796 4.995883 5.052050 4.099010 36 H 7.294960 8.307921 9.595262 10.023949 9.208584 37 H 8.336539 9.142953 10.512593 11.160009 10.517945 38 H 10.052534 10.629931 12.015189 12.846582 12.382715 39 H 8.139595 8.173566 9.456780 10.591364 10.572978 40 H 5.885283 6.113559 7.452924 8.462779 8.305578 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411440 3.870182 3.380227 2.164331 1.084429 44 H 2.738362 3.986808 4.924685 4.980568 4.046573 45 H 3.459715 4.486824 5.711446 6.134234 5.429871 46 H 3.321292 3.651946 4.734080 5.439958 5.222887 47 H 4.004646 4.723696 5.636630 5.958197 5.404403 48 H 2.663039 3.187349 3.924800 4.234173 3.847351 31 32 33 34 35 31 C 0.000000 32 H 6.474746 0.000000 33 H 3.096636 4.161173 0.000000 34 H 4.431781 5.006260 4.955048 0.000000 35 H 2.827930 7.117712 4.774112 3.479570 0.000000 36 H 7.848880 8.734543 8.544531 5.221371 5.204330 37 H 9.140947 8.379659 9.278470 5.636667 6.814508 38 H 11.036718 9.124272 10.903855 7.024777 8.939325 39 H 9.433587 7.367232 9.477073 5.013438 8.079078 40 H 7.116484 6.442450 7.555938 2.745151 5.623863 41 H 3.368759 5.269175 4.209894 3.169421 4.519594 42 H 3.389588 7.981381 4.825450 6.929591 6.059130 43 H 2.135596 8.002039 4.102809 6.553201 4.570974 44 H 2.802975 5.152988 2.684244 3.639716 2.561261 45 H 4.102920 4.594121 3.789914 2.552692 3.023435 46 H 4.246934 7.399139 6.235501 2.645295 3.062039 47 H 4.425973 8.583119 6.822664 3.878725 2.513590 48 H 3.064512 7.871968 5.722029 3.742023 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306232 0.000000 38 H 4.708673 2.457352 0.000000 39 H 6.300851 4.958543 4.304358 0.000000 40 H 4.762385 4.299319 4.957738 2.473261 0.000000 41 H 8.205808 8.805914 10.089078 7.325660 5.423838 42 H 11.086977 12.243189 13.918273 11.567062 9.481678 43 H 9.720081 11.164961 13.133961 11.536914 9.226424 44 H 6.026942 7.105326 9.057737 8.292715 6.097782 45 H 4.824251 5.524338 7.339433 6.662757 4.587143 46 H 5.804905 6.869977 8.446134 6.371982 4.036503 47 H 5.371494 6.958560 8.857937 7.541266 5.154896 48 H 6.700661 8.106387 9.918051 8.081853 5.697034 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953017 2.522812 0.000000 44 H 4.472758 5.980394 4.525141 0.000000 45 H 4.562842 7.193157 6.080592 1.772827 0.000000 46 H 3.490851 6.395498 6.058334 4.762407 4.401567 47 H 4.892011 6.872572 5.984579 4.908075 4.821359 48 H 3.550088 5.131426 4.545188 4.413758 4.734834 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305668 0.0724291 0.0656209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9869507242 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= -0.000019 -0.000003 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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3456. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2269 259. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3456. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2790 367. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 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 -0.000000037 0.000000019 -0.000000049 2 9 0.000000203 0.000000697 0.000000401 3 9 0.000000107 0.000000857 0.000000176 4 8 0.000000022 0.000000126 -0.000000097 5 7 0.000000088 -0.000000001 0.000000533 6 7 0.000000269 -0.000000271 0.000000470 7 7 0.000000342 -0.000000038 0.000000814 8 7 -0.000000067 -0.000000134 -0.000000281 9 7 -0.000000397 -0.000001519 -0.000000759 10 6 0.000000278 -0.000000237 0.000000574 11 6 0.000000387 0.000000108 0.000000711 12 6 0.000000257 0.000000075 0.000000309 13 6 0.000000110 0.000000352 0.000000141 14 6 0.000000007 0.000000282 -0.000000054 15 6 -0.000000118 0.000000529 -0.000000251 16 6 -0.000000121 0.000000107 -0.000000179 17 6 -0.000000147 -0.000000220 -0.000000320 18 6 -0.000000228 -0.000000360 -0.000000119 19 6 -0.000000505 -0.000001228 -0.000000818 20 6 -0.000000210 -0.000000569 -0.000000382 21 6 -0.000000228 -0.000000807 -0.000000419 22 6 -0.000000143 -0.000001098 -0.000000550 23 6 -0.000000291 -0.000001086 -0.000000497 24 6 -0.000000337 -0.000000839 -0.000000498 25 6 -0.000000204 -0.000000618 -0.000000469 26 6 0.000000143 0.000000515 0.000000197 27 6 0.000000120 0.000000559 0.000000132 28 6 0.000000103 0.000000828 0.000000221 29 6 0.000000240 0.000001000 0.000000377 30 6 0.000000248 0.000000954 0.000000436 31 6 0.000000145 0.000000766 0.000000299 32 1 0.000000268 -0.000000436 0.000000640 33 1 0.000000351 0.000000342 0.000000765 34 1 -0.000000062 -0.000000061 -0.000000011 35 1 0.000000054 0.000000482 0.000000061 36 1 -0.000000115 -0.000000393 -0.000000312 37 1 -0.000000178 -0.000000793 -0.000000342 38 1 -0.000000287 -0.000001214 -0.000000534 39 1 -0.000000350 -0.000000842 -0.000000639 40 1 -0.000000243 -0.000000420 -0.000000488 41 1 0.000000030 0.000000432 0.000000055 42 1 0.000000251 0.000001186 0.000000440 43 1 0.000000289 0.000001111 0.000000539 44 1 0.000000220 0.000000225 0.000000457 45 1 0.000000110 -0.000000062 0.000000326 46 1 -0.000000147 0.000000416 -0.000000383 47 1 -0.000000159 0.000000557 -0.000000399 48 1 -0.000000067 0.000000719 -0.000000224 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001519 RMS 0.000000479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000169 RMS 0.000000034 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= 4.27D-11 DEPred=-6.31D-12 R=-6.77D+00 Trust test=-6.77D+00 RLast= 5.41D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00208 0.00314 0.00342 0.00420 0.00693 Eigenvalues --- 0.00849 0.00956 0.01331 0.01483 0.01655 Eigenvalues --- 0.01805 0.01915 0.02037 0.02072 0.02078 Eigenvalues --- 0.02139 0.02150 0.02169 0.02184 0.02194 Eigenvalues --- 0.02203 0.02211 0.02219 0.02236 0.02242 Eigenvalues --- 0.02261 0.02269 0.02286 0.02295 0.02405 Eigenvalues --- 0.02449 0.02500 0.03199 0.04546 0.04780 Eigenvalues --- 0.04888 0.05064 0.05448 0.05546 0.05598 Eigenvalues --- 0.05845 0.05929 0.06537 0.06701 0.07449 Eigenvalues --- 0.07472 0.08510 0.08659 0.09840 0.12720 Eigenvalues --- 0.14921 0.15364 0.15819 0.15903 0.15961 Eigenvalues --- 0.15993 0.16001 0.16002 0.16010 0.16019 Eigenvalues --- 0.16028 0.16098 0.16137 0.16943 0.18126 Eigenvalues --- 0.19091 0.19489 0.20764 0.21668 0.22109 Eigenvalues --- 0.22191 0.22859 0.23070 0.23505 0.23795 Eigenvalues --- 0.24234 0.24562 0.24804 0.24900 0.25010 Eigenvalues --- 0.25114 0.25378 0.25755 0.26233 0.26706 Eigenvalues --- 0.27493 0.28591 0.29548 0.29970 0.30756 Eigenvalues --- 0.32719 0.33564 0.34462 0.34500 0.34552 Eigenvalues --- 0.34685 0.34731 0.34786 0.35066 0.35349 Eigenvalues --- 0.35419 0.35446 0.35482 0.35496 0.35556 Eigenvalues --- 0.35679 0.35915 0.35996 0.36440 0.37006 Eigenvalues --- 0.39749 0.40964 0.41539 0.42242 0.42531 Eigenvalues --- 0.42975 0.44035 0.45490 0.45689 0.46795 Eigenvalues --- 0.46915 0.46964 0.47452 0.47718 0.47839 Eigenvalues --- 0.48076 0.48761 0.49269 0.51544 0.51823 Eigenvalues --- 0.52971 0.54203 0.54352 0.56791 0.59576 Eigenvalues --- 0.62415 0.68012 1.26607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 178 177 176 175 174 173 172 171 170 169 RFO step: Lambda=-2.43287949D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08477190D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001956 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 0.00000 0.00000 0.00000 0.00000 3.27903 R2 3.23777 -0.00000 0.00000 -0.00000 -0.00000 3.23777 R3 2.55707 0.00000 0.00000 0.00000 0.00000 2.55707 R4 2.53667 -0.00000 0.00000 0.00000 0.00000 2.53667 R5 2.64916 0.00000 0.00000 -0.00000 -0.00000 2.64916 R6 1.84578 0.00000 0.00000 0.00000 0.00000 1.84578 R7 2.54818 0.00000 0.00000 0.00000 0.00000 2.54818 R8 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R9 2.72919 -0.00000 0.00000 -0.00000 -0.00000 2.72919 R10 2.49586 0.00000 0.00000 -0.00000 -0.00000 2.49586 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49618 -0.00000 0.00000 -0.00000 -0.00000 2.49618 R13 2.46433 0.00000 0.00000 -0.00000 -0.00000 2.46433 R14 2.60306 0.00000 0.00000 0.00000 0.00000 2.60306 R15 2.19649 0.00000 0.00000 -0.00000 -0.00000 2.19649 R16 2.04433 -0.00000 0.00000 -0.00000 -0.00000 2.04433 R17 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R18 2.93360 -0.00000 0.00000 -0.00000 -0.00000 2.93360 R19 2.06229 0.00000 0.00000 0.00000 0.00000 2.06229 R20 2.06255 0.00000 0.00000 0.00000 0.00000 2.06255 R21 2.95554 0.00000 0.00000 0.00000 0.00000 2.95554 R22 2.87914 0.00000 0.00000 0.00000 0.00000 2.87914 R23 2.89676 -0.00000 0.00000 -0.00000 -0.00000 2.89676 R24 2.84058 0.00000 0.00000 -0.00000 -0.00000 2.84058 R25 2.06661 0.00000 0.00000 -0.00000 -0.00000 2.06661 R26 2.06442 0.00000 0.00000 -0.00000 -0.00000 2.06442 R27 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59095 -0.00000 0.00000 -0.00000 -0.00000 2.59094 R30 2.04201 -0.00000 0.00000 0.00000 0.00000 2.04201 R31 2.77577 -0.00000 0.00000 -0.00000 -0.00000 2.77577 R32 2.70034 -0.00000 0.00000 -0.00000 -0.00000 2.70034 R33 2.64985 -0.00000 0.00000 -0.00000 -0.00000 2.64985 R34 2.64868 0.00000 0.00000 0.00000 0.00000 2.64868 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05052 -0.00000 0.00000 0.00000 0.00000 2.05052 R37 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64725 -0.00000 0.00000 0.00000 0.00000 2.64725 R40 2.61851 -0.00000 0.00000 -0.00000 -0.00000 2.61851 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 2.63625 0.00000 0.00000 -0.00000 -0.00000 2.63625 R44 2.63798 0.00000 0.00000 0.00000 0.00000 2.63798 R45 2.61936 -0.00000 0.00000 0.00000 0.00000 2.61936 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61876 -0.00000 0.00000 -0.00000 -0.00000 2.61876 R48 2.62818 -0.00000 0.00000 0.00000 0.00000 2.62818 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61715 -0.00000 0.00000 -0.00000 -0.00000 2.61715 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56465 0.00000 0.00000 0.00000 0.00000 1.56465 A2 1.85758 -0.00000 0.00000 0.00000 0.00000 1.85758 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.11036 0.00000 0.00000 0.00000 0.00000 2.11036 A5 2.25826 -0.00000 0.00000 -0.00000 -0.00000 2.25826 A6 1.78747 -0.00000 0.00000 -0.00000 -0.00000 1.78747 A7 1.78454 0.00000 0.00000 -0.00000 -0.00000 1.78454 A8 1.96018 0.00000 0.00000 -0.00000 -0.00000 1.96018 A9 2.01053 0.00000 0.00000 0.00000 0.00000 2.01053 A10 2.12142 -0.00000 0.00000 -0.00000 -0.00000 2.12142 A11 2.15121 -0.00000 0.00000 -0.00000 -0.00000 2.15121 A12 1.92827 0.00000 0.00000 0.00000 0.00000 1.92827 A13 2.14580 -0.00000 0.00000 -0.00000 -0.00000 2.14580 A14 2.20906 -0.00000 0.00000 -0.00000 -0.00000 2.20906 A15 1.96613 0.00000 0.00000 0.00000 0.00000 1.96613 A16 1.90001 -0.00000 0.00000 -0.00000 -0.00000 1.90001 A17 1.85811 -0.00000 0.00000 0.00000 0.00000 1.85811 A18 1.92877 -0.00000 0.00000 -0.00000 -0.00000 1.92877 A19 1.91261 -0.00000 0.00000 0.00000 0.00000 1.91261 A20 1.89580 0.00000 0.00000 -0.00000 -0.00000 1.89580 A21 1.91772 0.00000 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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 0.000020 0.000004 NO Predicted change in Energy=-8.918376D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963929 7.975235 6.692536 2 9 0 -2.001263 10.812190 2.800645 3 9 0 2.380799 9.369824 -0.041604 4 8 0 1.081696 8.427953 4.472777 5 7 0 1.113055 11.199951 5.092893 6 7 0 2.115475 10.927999 5.952823 7 7 0 2.702477 12.609304 4.559583 8 7 0 -0.488442 7.381181 6.490044 9 7 0 3.763519 4.213864 11.973990 10 6 0 3.041947 11.797876 5.593174 11 6 0 1.480412 12.199224 4.271093 12 6 0 -0.110832 10.433494 5.113690 13 6 0 -0.055746 9.193707 4.181044 14 6 0 -1.351870 8.340588 4.376918 15 6 0 -1.362345 7.116071 3.454836 16 6 0 -1.474214 7.892835 5.806626 17 6 0 -2.183559 7.277740 8.049043 18 6 0 -0.863940 7.032996 7.768802 19 6 0 2.979738 4.694531 11.262891 20 6 0 0.123598 6.439554 8.679947 21 6 0 -0.114758 6.363684 10.059697 22 6 0 0.815708 5.790195 10.909673 23 6 0 2.015252 5.284743 10.389201 24 6 0 2.268861 5.362399 9.013677 25 6 0 1.328748 5.935230 8.172195 26 6 0 0.065416 9.648017 2.731834 27 6 0 1.181931 9.294133 1.974006 28 6 0 1.294472 9.726230 0.661791 29 6 0 0.328224 10.510808 0.052519 30 6 0 -0.790359 10.871022 0.796340 31 6 0 -0.900855 10.438655 2.107410 32 1 0 3.995473 11.851802 6.101306 33 1 0 0.834170 12.593245 3.499040 34 1 0 0.907118 7.988416 5.327387 35 1 0 -2.211776 8.973375 4.140049 36 1 0 -2.733601 7.070146 8.955699 37 1 0 -1.028448 6.771516 10.479526 38 1 0 0.624308 5.738334 11.976028 39 1 0 3.197528 4.971561 8.611791 40 1 0 1.519878 5.989435 7.106319 41 1 0 1.956958 8.682336 2.418514 42 1 0 0.450742 10.829936 -0.976320 43 1 0 -1.578962 11.482784 0.372263 44 1 0 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6.330185 9.522014 4.977404 5.915254 18 C 2.540889 6.344950 8.774482 4.073718 5.332215 19 C 8.184029 11.569171 12.247804 7.977885 9.158268 20 C 3.980067 7.628968 9.473483 4.750995 6.042132 21 C 4.696024 8.720203 10.830557 6.075062 7.040323 22 C 6.069950 9.945455 11.627283 6.961475 7.949138 23 C 6.759905 10.211329 11.208176 6.764271 7.990903 24 C 6.292590 9.302469 9.903035 5.605957 7.126391 25 C 4.977759 7.982935 8.964918 4.467706 6.102943 26 C 5.259496 2.373014 3.623582 2.356324 3.013411 27 C 6.418113 3.622230 2.346423 2.646539 3.655727 28 C 7.587480 4.076257 1.342347 4.031676 4.673268 29 C 7.833086 3.615181 2.350270 4.944157 5.147451 30 C 6.919185 2.342432 3.607214 4.794723 4.710791 31 C 5.598937 1.353145 4.065700 3.683530 3.680831 32 H 7.988153 6.923582 6.819292 4.781731 3.122521 33 H 6.778642 3.420466 5.031766 4.284751 2.135278 34 H 4.104730 4.776693 5.736383 0.976743 3.226663 35 H 2.842043 2.284635 6.223756 3.354869 4.113399 36 H 2.448294 7.240435 10.601748 6.041251 6.839102 37 H 4.419991 8.731473 11.360825 6.578565 7.294716 38 H 6.767160 10.808575 12.676611 7.983860 8.800323 39 H 7.118226 9.742165 9.741304 5.792653 7.451209 40 H 4.921295 7.361808 7.953679 3.615787 5.600792 41 H 6.556095 4.511077 2.589298 2.247397 3.768669 42 H 8.866829 4.503122 2.594367 5.988346 6.116446 43 H 7.359816 2.554423 4.507282 5.764140 5.441627 44 H 4.149885 2.310160 6.143988 3.358791 2.072646 45 H 3.491392 3.838474 6.765821 2.722265 2.042162 46 H 4.205788 4.649471 5.472879 2.618293 5.172281 47 H 3.463379 4.388217 6.570843 3.938012 5.954074 48 H 4.608659 3.470422 4.877697 3.354514 5.254031 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432709 6.421987 0.000000 9 N 9.167884 11.250896 7.627892 0.000000 10 C 1.320751 1.357191 5.724964 9.937439 0.000000 11 C 2.201712 1.320922 5.658062 11.327540 2.085035 12 C 2.430046 3.599429 3.369503 10.037833 3.468639 13 C 3.295629 4.406517 2.967146 10.005779 4.286200 14 C 4.604417 5.890079 2.476140 10.045524 5.721691 15 C 5.732885 6.922345 3.169618 10.357281 6.774184 16 C 4.703134 6.422223 1.304069 8.888478 5.974163 17 C 6.016662 8.029649 2.305341 7.756306 7.332723 18 C 5.229316 7.356197 1.377481 6.858898 6.534018 19 C 8.234069 10.375685 6.482780 1.162331 9.088843 20 C 5.617020 7.854542 2.461083 5.390125 6.837875 21 C 6.532483 8.786117 3.730598 4.829831 7.710062 22 C 7.256499 9.507039 4.874952 3.508159 8.325474 23 C 7.178986 9.386476 5.085957 2.591288 8.153335 24 C 6.353602 8.517313 4.248167 3.509500 7.328906 25 C 5.520171 7.712416 2.867505 4.831651 6.630008 26 C 4.026893 4.366232 4.423737 11.341227 4.654986 27 C 4.401364 4.470752 5.181132 11.509709 4.777736 28 C 5.487559 5.048502 6.530434 12.823736 5.627071 29 C 6.179151 5.509482 7.204390 13.913096 6.302357 30 C 5.919158 5.420657 6.684939 13.783883 6.209287 31 C 4.911711 4.869175 5.359637 12.563989 5.435414 32 H 2.099964 2.150013 6.343742 9.637444 1.081812 33 H 3.230455 2.148390 6.153130 12.272729 3.145201 34 H 3.239204 5.016517 1.915227 8.159878 4.374942 35 H 5.082500 6.127468 3.320759 10.942016 6.139298 36 H 6.885770 8.919588 3.349169 7.712392 8.186266 37 H 6.903017 9.112919 4.071764 5.633644 8.106099 38 H 8.089203 10.321467 5.833796 3.489793 9.127094 39 H 6.612117 8.660288 4.888196 3.492683 7.465575 40 H 5.106339 7.190763 2.519941 5.646308 6.192276 41 H 4.190402 4.534430 4.924464 10.702244 4.578456 42 H 7.126989 6.235598 8.277836 14.915007 7.128079 43 H 6.715602 6.093720 7.445779 14.696237 6.979255 44 H 3.257742 3.958137 4.082525 10.968935 4.115929 45 H 2.515383 4.185040 2.759195 9.212351 3.745356 46 H 5.631207 6.950426 2.986332 9.629684 6.655981 47 H 6.631672 7.912926 3.468295 10.537647 7.735493 48 H 6.078904 6.931774 4.176432 11.319065 6.977634 11 12 13 14 15 11 C 0.000000 12 C 2.521871 0.000000 13 C 3.376541 1.552397 0.000000 14 C 4.787703 2.542295 1.564006 0.000000 15 C 5.880986 3.914509 2.559521 1.532902 0.000000 16 C 5.443590 2.965455 2.519293 1.503169 2.479273 17 C 7.205456 4.782392 4.812476 3.912269 4.669825 18 C 6.664824 4.379518 4.265426 3.667799 4.343456 19 C 10.365985 8.961026 8.922404 8.914773 9.256526 20 C 7.379210 5.359542 5.278034 4.930211 5.474257 21 C 8.372935 6.405182 6.524651 6.142684 6.763635 22 C 9.251391 7.484124 7.590637 7.340284 7.878861 23 C 9.248100 7.672085 7.623007 7.538119 7.927632 24 C 8.357986 6.825601 6.590679 6.593847 6.867440 25 C 7.381004 5.626830 5.335146 5.232168 5.557863 26 C 3.298514 2.514215 1.523577 2.534635 2.995327 27 C 3.715542 3.581479 2.532379 3.619859 3.661987 28 C 4.379193 4.721706 3.806811 4.767106 4.655395 29 C 4.687713 5.080768 4.350507 5.121816 5.094902 30 C 4.358260 4.392346 3.848281 4.420287 4.636208 31 C 3.667637 3.108357 2.562043 3.123455 3.614982 32 H 3.129842 4.455190 5.212030 6.625422 7.624773 33 H 1.081178 2.857385 3.579656 4.861536 5.901361 34 H 4.378964 2.657121 1.921961 2.475972 3.068859 35 H 4.904644 2.737497 2.167647 1.093602 2.154212 36 H 8.124708 5.740388 5.871775 4.948579 5.669387 37 H 8.619689 6.560815 6.817920 6.309391 7.041057 38 H 10.091682 8.347253 8.553587 8.271848 8.857520 39 H 8.604026 7.281117 6.931221 7.069760 7.210101 40 H 6.826532 5.136092 4.615970 4.607004 4.786423 41 H 4.003454 3.821817 2.723782 3.860114 3.813780 42 H 5.520010 6.128683 5.434352 6.172798 6.059309 43 H 5.007388 5.073219 4.697539 5.095315 5.349520 44 H 2.723466 1.091316 2.188169 2.813053 4.223481 45 H 3.300826 1.091453 2.176489 2.731044 4.174187 46 H 6.060770 4.218439 2.781334 2.167862 1.092443 47 H 6.834325 4.708121 3.511275 2.170684 1.092973 48 H 5.862044 4.237242 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735481 6.607680 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719643 3.026247 2.501490 3.716134 1.402242 22 C 5.975443 4.403589 3.772378 2.451177 2.423296 23 C 6.322856 5.203690 4.267625 1.428957 2.798838 24 C 5.540657 4.941973 3.762319 2.451604 2.423591 25 C 4.157491 3.762154 2.485095 3.717190 1.401621 26 C 3.860761 6.240898 5.750920 10.286361 6.758525 27 C 4.869058 7.231765 6.548128 10.520068 7.364667 28 C 6.123422 8.524276 7.900750 11.855017 8.744369 29 C 6.573608 8.983662 8.547366 12.904730 9.541986 30 C 5.868580 8.213062 7.959340 12.724440 9.089801 31 C 4.527046 6.851257 6.606909 11.483763 7.761479 32 H 6.758531 7.930710 7.043815 8.882579 7.136752 33 H 5.722538 7.619961 7.213239 11.281424 8.075556 34 H 2.430956 4.179085 3.163855 7.097580 3.775253 35 H 2.118737 4.261010 4.330079 9.797714 5.699552 36 H 3.489918 1.080586 2.214890 6.603706 2.938923 37 H 4.826184 2.738210 2.728271 4.581821 2.162382 38 H 6.863467 5.067061 4.646696 2.673227 3.406842 39 H 6.182877 5.881433 4.632026 2.674418 3.407154 40 H 3.778455 4.032854 2.685236 4.591847 2.151397 41 H 4.886262 7.128788 6.269240 9.755597 6.899045 42 H 7.638088 10.050613 9.624048 13.922547 10.612538 43 H 6.513910 8.773875 8.661447 13.618660 9.866635 44 H 3.379840 5.135996 5.003895 9.876000 6.124076 45 H 2.551910 3.918833 3.530726 8.121776 4.475398 46 H 2.763980 4.793457 4.183917 8.566039 5.079270 47 H 2.689684 4.480808 4.392785 9.428154 5.578145 48 H 3.434282 5.703986 5.399764 10.234439 6.521949 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426822 1.400862 0.000000 25 C 2.414528 2.788912 2.410298 1.385654 0.000000 26 C 8.032240 9.073190 9.026366 7.917274 6.706588 27 C 8.697547 9.605094 9.358693 8.136148 7.051335 28 C 10.080341 10.988205 10.717688 9.473460 8.413027 29 C 10.841517 11.849035 11.704906 10.515443 9.373692 30 C 10.323872 11.431262 11.449933 10.355114 9.124467 31 C 8.970073 10.101218 10.181088 9.138490 7.876140 32 H 7.917216 8.365069 8.089103 7.319525 6.812183 33 H 9.096709 10.059786 10.113529 9.206231 8.149365 34 H 5.106735 6.000204 5.844636 4.726420 3.533593 35 H 6.800751 8.070074 8.397956 7.541054 6.166347 36 H 2.928522 4.248986 5.272020 5.286245 4.290057 37 H 1.085087 2.132822 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158353 3.409018 3.873519 39 H 3.873716 3.409324 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394010 2.142933 1.084233 41 H 8.249596 9.042494 8.664807 7.390226 6.406722 42 H 11.918930 12.915456 12.742525 11.532543 10.412703 43 H 11.054206 12.213804 12.315565 11.266716 10.003453 44 H 7.090845 8.248140 8.557968 7.779330 6.543239 45 H 5.418946 6.518599 6.814158 6.092897 4.902411 46 H 6.434523 7.421080 7.300055 6.144436 4.914845 47 H 6.773557 7.929206 8.084593 7.121573 5.810534 48 H 7.826558 8.928641 8.928150 7.816271 6.534869 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395957 2.380279 2.723385 2.395500 1.384939 32 H 5.626309 5.611799 6.434422 7.199640 7.211711 33 H 3.139101 3.651138 4.059758 4.058452 3.593012 34 H 3.193686 3.609097 4.993778 5.875527 5.632161 35 H 2.761126 4.038796 4.995883 5.052050 4.099010 36 H 7.294958 8.307920 9.595262 10.023948 9.208582 37 H 8.336518 9.142934 10.512574 11.159989 10.517924 38 H 10.052517 10.629915 12.015173 12.846566 12.382698 39 H 8.139610 8.173582 9.456796 10.591379 10.572992 40 H 5.885304 6.113580 7.452944 8.462798 8.305596 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411440 3.870182 3.380227 2.164331 1.084430 44 H 2.738362 3.986807 4.924685 4.980568 4.046574 45 H 3.459716 4.486824 5.711445 6.134234 5.429872 46 H 3.321292 3.651948 4.734082 5.439961 5.222889 47 H 4.004647 4.723698 5.636633 5.958200 5.404406 48 H 2.663040 3.187351 3.924803 4.234177 3.847354 31 32 33 34 35 31 C 0.000000 32 H 6.474737 0.000000 33 H 3.096644 4.161173 0.000000 34 H 4.431782 5.006260 4.955060 0.000000 35 H 2.827929 7.117711 4.774111 3.479571 0.000000 36 H 7.848877 8.734542 8.544514 5.221369 5.204331 37 H 9.140926 8.379612 9.278419 5.636648 6.814501 38 H 11.036701 9.124232 10.903814 7.024762 8.939319 39 H 9.433601 7.367290 9.477117 5.013452 8.079082 40 H 7.116502 6.442513 7.555988 2.745178 5.623869 41 H 3.368759 5.269157 4.209917 3.169421 4.519594 42 H 3.389588 7.981360 4.825466 6.929591 6.059130 43 H 2.135596 8.002027 4.102812 6.553202 4.570974 44 H 2.802976 5.152989 2.684236 3.639716 2.561260 45 H 4.102921 4.594126 3.789910 2.552692 3.023437 46 H 4.246934 7.399132 6.235513 2.645292 3.062039 47 H 4.425975 8.583116 6.822671 3.878724 2.513591 48 H 3.064514 7.871961 5.722040 3.742021 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306247 0.000000 38 H 4.708679 2.457353 0.000000 39 H 6.300843 4.958543 4.304358 0.000000 40 H 4.762376 4.299319 4.957738 2.473262 0.000000 41 H 8.205808 8.805896 10.089062 7.325677 5.423861 42 H 11.086977 12.243169 13.918256 11.567077 9.481696 43 H 9.720079 11.164940 13.133944 11.536928 9.226440 44 H 6.026930 7.105285 9.057705 8.292735 6.097810 45 H 4.824240 5.524294 7.339400 6.662780 4.587176 46 H 5.804911 6.869986 8.446141 6.371970 4.036487 47 H 5.371504 6.958578 8.857951 7.541249 5.154874 48 H 6.700666 8.106392 9.918055 8.081846 5.697025 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953017 2.522813 0.000000 44 H 4.472757 5.980394 4.525142 0.000000 45 H 4.562841 7.193157 6.080593 1.772827 0.000000 46 H 3.490853 6.395501 6.058335 4.762405 4.401566 47 H 4.892013 6.872576 5.984581 4.908074 4.821360 48 H 3.550090 5.131429 4.545190 4.413757 4.734835 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305668 0.0724291 0.0656209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9871426098 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= 0.000023 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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 746. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 2856 2396. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 182. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 3291 3008. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 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 -0.000000053 0.000000107 -0.000000244 2 9 0.000000240 0.000000690 0.000000420 3 9 0.000000118 0.000000840 0.000000172 4 8 -0.000000013 0.000000137 0.000000081 5 7 0.000000460 0.000000018 0.000000458 6 7 0.000000083 -0.000000212 0.000000431 7 7 0.000000377 -0.000000013 0.000000726 8 7 -0.000000138 -0.000000125 -0.000000118 9 7 -0.000000413 -0.000001515 -0.000000765 10 6 0.000000297 -0.000000289 0.000000717 11 6 0.000000228 0.000000118 0.000000681 12 6 0.000000034 0.000000153 0.000000404 13 6 0.000000019 0.000000169 0.000000081 14 6 -0.000000023 0.000000414 -0.000000042 15 6 -0.000000082 0.000000509 -0.000000302 16 6 -0.000000044 0.000000094 -0.000000076 17 6 -0.000000095 -0.000000333 -0.000000144 18 6 -0.000000032 -0.000000278 -0.000000501 19 6 -0.000000340 -0.000001324 -0.000000649 20 6 -0.000000194 -0.000000600 -0.000000407 21 6 -0.000000216 -0.000000826 -0.000000358 22 6 -0.000000384 -0.000001026 -0.000000470 23 6 -0.000000279 -0.000001071 -0.000000666 24 6 -0.000000261 -0.000000824 -0.000000590 25 6 -0.000000282 -0.000000565 -0.000000483 26 6 0.000000078 0.000000547 0.000000224 27 6 0.000000062 0.000000600 0.000000166 28 6 0.000000192 0.000000786 0.000000245 29 6 0.000000178 0.000001018 0.000000363 30 6 0.000000223 0.000000981 0.000000413 31 6 0.000000235 0.000000687 0.000000410 32 1 0.000000302 -0.000000429 0.000000654 33 1 0.000000389 0.000000293 0.000000763 34 1 -0.000000033 -0.000000003 -0.000000170 35 1 0.000000040 0.000000439 0.000000067 36 1 -0.000000196 -0.000000379 -0.000000282 37 1 -0.000000203 -0.000000838 -0.000000335 38 1 -0.000000300 -0.000001253 -0.000000507 39 1 -0.000000322 -0.000000819 -0.000000652 40 1 -0.000000220 -0.000000397 -0.000000441 41 1 0.000000045 0.000000420 0.000000024 42 1 0.000000243 0.000001190 0.000000420 43 1 0.000000300 0.000001110 0.000000532 44 1 0.000000225 0.000000226 0.000000490 45 1 0.000000167 -0.000000107 0.000000244 46 1 -0.000000176 0.000000399 -0.000000385 47 1 -0.000000159 0.000000570 -0.000000389 48 1 -0.000000075 0.000000713 -0.000000209 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001515 RMS 0.000000480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000115 RMS 0.000000034 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= -6.82D-11 DEPred=-8.92D-12 R= 7.65D+00 Trust test= 7.65D+00 RLast= 6.41D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00208 0.00314 0.00342 0.00420 0.00693 Eigenvalues --- 0.00849 0.00956 0.01331 0.01483 0.01655 Eigenvalues --- 0.01805 0.01915 0.02037 0.02072 0.02078 Eigenvalues --- 0.02139 0.02150 0.02169 0.02184 0.02194 Eigenvalues --- 0.02203 0.02211 0.02219 0.02236 0.02242 Eigenvalues --- 0.02261 0.02269 0.02286 0.02295 0.02405 Eigenvalues --- 0.02449 0.02500 0.03199 0.04546 0.04780 Eigenvalues --- 0.04888 0.05064 0.05448 0.05546 0.05598 Eigenvalues --- 0.05845 0.05929 0.06537 0.06701 0.07449 Eigenvalues --- 0.07472 0.08510 0.08659 0.09840 0.12720 Eigenvalues --- 0.14921 0.15364 0.15819 0.15903 0.15961 Eigenvalues --- 0.15993 0.16001 0.16002 0.16010 0.16019 Eigenvalues --- 0.16028 0.16098 0.16137 0.16943 0.18126 Eigenvalues --- 0.19091 0.19489 0.20764 0.21668 0.22109 Eigenvalues --- 0.22191 0.22859 0.23070 0.23505 0.23795 Eigenvalues --- 0.24234 0.24562 0.24804 0.24900 0.25010 Eigenvalues --- 0.25114 0.25378 0.25755 0.26233 0.26706 Eigenvalues --- 0.27493 0.28591 0.29548 0.29970 0.30756 Eigenvalues --- 0.32719 0.33564 0.34462 0.34500 0.34552 Eigenvalues --- 0.34685 0.34731 0.34786 0.35066 0.35349 Eigenvalues --- 0.35419 0.35446 0.35482 0.35496 0.35556 Eigenvalues --- 0.35679 0.35915 0.35996 0.36440 0.37006 Eigenvalues --- 0.39749 0.40964 0.41539 0.42242 0.42531 Eigenvalues --- 0.42975 0.44035 0.45490 0.45689 0.46795 Eigenvalues --- 0.46915 0.46964 0.47452 0.47718 0.47839 Eigenvalues --- 0.48076 0.48761 0.49269 0.51544 0.51823 Eigenvalues --- 0.52971 0.54203 0.54352 0.56791 0.59576 Eigenvalues --- 0.62415 0.68012 1.26607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 179 178 177 176 175 174 173 172 171 170 RFO step: Lambda=-2.30536373D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08477194D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001866 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 -0.00000 0.00000 -0.00000 -0.00000 3.27903 R2 3.23777 0.00000 0.00000 0.00000 0.00000 3.23777 R3 2.55707 -0.00000 0.00000 -0.00000 -0.00000 2.55707 R4 2.53667 0.00000 0.00000 -0.00000 -0.00000 2.53667 R5 2.64916 -0.00000 0.00000 0.00000 0.00000 2.64916 R6 1.84578 -0.00000 0.00000 -0.00000 -0.00000 1.84578 R7 2.54818 -0.00000 0.00000 -0.00000 -0.00000 2.54818 R8 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R9 2.72919 0.00000 0.00000 0.00000 0.00000 2.72919 R10 2.49586 -0.00000 0.00000 0.00000 0.00000 2.49586 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49618 0.00000 0.00000 0.00000 0.00000 2.49618 R13 2.46433 -0.00000 0.00000 0.00000 0.00000 2.46433 R14 2.60306 -0.00000 0.00000 -0.00000 -0.00000 2.60306 R15 2.19649 0.00000 0.00000 0.00000 0.00000 2.19649 R16 2.04433 0.00000 0.00000 0.00000 0.00000 2.04433 R17 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R18 2.93360 0.00000 0.00000 0.00000 0.00000 2.93360 R19 2.06229 -0.00000 0.00000 -0.00000 -0.00000 2.06229 R20 2.06255 -0.00000 0.00000 -0.00000 -0.00000 2.06255 R21 2.95554 -0.00000 0.00000 -0.00000 -0.00000 2.95554 R22 2.87914 -0.00000 0.00000 -0.00000 -0.00000 2.87914 R23 2.89676 0.00000 0.00000 0.00000 0.00000 2.89676 R24 2.84058 -0.00000 0.00000 0.00000 0.00000 2.84058 R25 2.06661 -0.00000 0.00000 0.00000 0.00000 2.06661 R26 2.06442 -0.00000 0.00000 0.00000 0.00000 2.06442 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06500 -0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59094 0.00000 0.00000 0.00000 0.00000 2.59095 R30 2.04201 0.00000 0.00000 -0.00000 -0.00000 2.04201 R31 2.77577 0.00000 0.00000 0.00000 0.00000 2.77577 R32 2.70034 0.00000 0.00000 0.00000 0.00000 2.70034 R33 2.64985 0.00000 0.00000 0.00000 0.00000 2.64985 R34 2.64868 -0.00000 0.00000 -0.00000 -0.00000 2.64868 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05052 0.00000 0.00000 -0.00000 -0.00000 2.05052 R37 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64725 0.00000 0.00000 -0.00000 -0.00000 2.64725 R40 2.61851 0.00000 0.00000 0.00000 0.00000 2.61851 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 2.63625 -0.00000 0.00000 0.00000 0.00000 2.63625 R44 2.63798 -0.00000 0.00000 -0.00000 -0.00000 2.63798 R45 2.61936 -0.00000 0.00000 -0.00000 -0.00000 2.61936 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61876 0.00000 0.00000 0.00000 0.00000 2.61876 R48 2.62818 0.00000 0.00000 -0.00000 -0.00000 2.62818 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61715 0.00000 0.00000 0.00000 0.00000 2.61715 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56465 -0.00000 0.00000 -0.00000 -0.00000 1.56465 A2 1.85758 0.00000 0.00000 -0.00000 -0.00000 1.85758 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.11036 -0.00000 0.00000 -0.00000 -0.00000 2.11036 A5 2.25826 0.00000 0.00000 0.00000 0.00000 2.25826 A6 1.78747 0.00000 0.00000 0.00000 0.00000 1.78747 A7 1.78454 -0.00000 0.00000 0.00000 0.00000 1.78454 A8 1.96018 -0.00000 0.00000 0.00000 0.00000 1.96018 A9 2.01053 -0.00000 0.00000 -0.00000 -0.00000 2.01053 A10 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A11 2.15121 0.00000 0.00000 0.00000 0.00000 2.15121 A12 1.92827 -0.00000 0.00000 -0.00000 -0.00000 1.92827 A13 2.14580 0.00000 0.00000 0.00000 0.00000 2.14580 A14 2.20906 0.00000 0.00000 0.00000 0.00000 2.20906 A15 1.96613 -0.00000 0.00000 -0.00000 -0.00000 1.96613 A16 1.90001 0.00000 0.00000 0.00000 0.00000 1.90001 A17 1.85811 0.00000 0.00000 -0.00000 -0.00000 1.85811 A18 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A19 1.91261 0.00000 0.00000 -0.00000 -0.00000 1.91261 A20 1.89580 -0.00000 0.00000 0.00000 0.00000 1.89580 A21 1.91772 -0.00000 0.00000 -0.00000 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D103 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D104 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D105 -0.01260 0.00000 0.00000 0.00000 0.00000 -0.01260 D106 3.12606 0.00000 0.00000 0.00000 0.00000 3.12606 D107 -3.13848 0.00000 0.00000 -0.00000 -0.00000 -3.13848 D108 0.00019 0.00000 0.00000 -0.00000 -0.00000 0.00019 D109 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D110 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D111 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D112 -3.14090 -0.00000 0.00000 -0.00000 -0.00000 -3.14090 D113 -3.14117 -0.00000 0.00000 -0.00000 -0.00000 -3.14117 D114 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D115 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D116 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D117 0.00007 -0.00000 0.00000 -0.00000 -0.00000 0.00007 D118 -3.14079 -0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D120 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D121 3.13842 0.00000 0.00000 0.00000 0.00000 3.13842 D122 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D123 -0.00389 -0.00000 0.00000 0.00000 0.00000 -0.00389 D124 3.14058 -0.00000 0.00000 -0.00000 -0.00000 3.14058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000108 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-8.371006D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963928 7.975237 6.692538 2 9 0 -2.001262 10.812195 2.800646 3 9 0 2.380789 9.369811 -0.041611 4 8 0 1.081695 8.427957 4.472778 5 7 0 1.113061 11.199952 5.092889 6 7 0 2.115474 10.928006 5.952830 7 7 0 2.702493 12.609293 4.559575 8 7 0 -0.488441 7.381189 6.490048 9 7 0 3.763519 4.213862 11.973991 10 6 0 3.041952 11.797875 5.593179 11 6 0 1.480429 12.199214 4.271080 12 6 0 -0.110829 10.433500 5.113687 13 6 0 -0.055747 9.193710 4.181044 14 6 0 -1.351871 8.340594 4.376922 15 6 0 -1.362350 7.116076 3.454840 16 6 0 -1.474213 7.892841 5.806630 17 6 0 -2.183560 7.277739 8.049044 18 6 0 -0.863939 7.032998 7.768804 19 6 0 2.979739 4.694530 11.262892 20 6 0 0.123598 6.439555 8.679948 21 6 0 -0.114772 6.363653 10.059695 22 6 0 0.815693 5.790163 10.909670 23 6 0 2.015252 5.284742 10.389202 24 6 0 2.268876 5.362430 9.013682 25 6 0 1.328763 5.935261 8.172201 26 6 0 0.065414 9.648017 2.731833 27 6 0 1.181927 9.294128 1.974003 28 6 0 1.294466 9.726222 0.661787 29 6 0 0.328217 10.510801 0.052515 30 6 0 -0.790363 10.871020 0.796338 31 6 0 -0.900857 10.438656 2.107409 32 1 0 3.995473 11.851805 6.101318 33 1 0 0.834194 12.593228 3.499017 34 1 0 0.907117 7.988421 5.327388 35 1 0 -2.211777 8.973382 4.140054 36 1 0 -2.733603 7.070144 8.955699 37 1 0 -1.028475 6.771459 10.479522 38 1 0 0.624281 5.738276 11.976022 39 1 0 3.197555 4.971617 8.611799 40 1 0 1.519905 5.989490 7.106328 41 1 0 1.956953 8.682330 2.418510 42 1 0 0.450734 10.829926 -0.976325 43 1 0 -1.578965 11.482782 0.372261 44 1 0 -0.940222 11.085498 4.834444 45 1 0 -0.254944 10.108841 6.145722 46 1 0 -0.479321 6.499204 3.636943 47 1 0 -2.254900 6.511469 3.634827 48 1 0 -1.362590 7.423913 2.406345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911403 0.000000 3 F 8.709742 5.418604 0.000000 4 O 4.636741 4.240901 4.791079 0.000000 5 N 5.438705 3.886353 5.596395 2.840683 0.000000 6 N 5.921684 5.186250 6.199329 3.083748 1.348438 7 N 7.624457 5.333732 5.636369 4.485320 2.190196 8 N 2.553808 5.260429 7.406056 2.762323 4.370334 9 N 9.343459 12.685462 13.148020 9.012157 10.157753 10 C 7.203593 5.848402 6.171182 4.056385 2.080486 11 C 6.592250 4.025937 5.235979 3.797638 1.344936 12 C 4.083627 3.011197 5.823804 2.419728 1.444226 13 C 4.031105 2.882710 4.878374 1.401878 2.494510 14 C 2.845048 3.002527 5.874987 2.437019 3.842451 15 C 3.712937 3.807555 5.596033 2.954756 5.048654 16 C 1.735187 4.223310 7.158520 2.932265 4.259155 17 C 1.713355 6.330189 9.522013 4.977406 5.915261 18 C 2.540889 6.344953 8.774482 4.073720 5.332219 19 C 8.184030 11.569174 12.247807 7.977888 9.158272 20 C 3.980067 7.628971 9.473484 4.750997 6.042136 21 C 4.696024 8.720216 10.830567 6.075075 7.040350 22 C 6.069949 9.945466 11.627293 6.961486 7.949163 23 C 6.759906 10.211332 11.208178 6.764274 7.990907 24 C 6.292591 9.302464 9.903028 5.605949 7.126373 25 C 4.977760 7.982928 8.964909 4.467696 6.102922 26 C 5.259496 2.373014 3.623582 2.356324 3.013413 27 C 6.418112 3.622230 2.346423 2.646540 3.655729 28 C 7.587479 4.076257 1.342347 4.031676 4.673270 29 C 7.833085 3.615181 2.350270 4.944157 5.147454 30 C 6.919186 2.342432 3.607214 4.794723 4.710793 31 C 5.598939 1.353145 4.065700 3.683530 3.680832 32 H 7.988153 6.923587 6.819316 4.781734 3.122521 33 H 6.778654 3.420469 5.031741 4.284734 2.135278 34 H 4.104729 4.776692 5.736383 0.976743 3.226660 35 H 2.842042 2.284636 6.223756 3.354870 4.113399 36 H 2.448293 7.240438 10.601748 6.041253 6.839111 37 H 4.419989 8.731494 11.360843 6.578585 7.294762 38 H 6.767159 10.808591 12.676626 7.983876 8.800359 39 H 7.118228 9.742153 9.741289 5.792637 7.451175 40 H 4.921298 7.361793 7.953661 3.615762 5.600747 41 H 6.556094 4.511077 2.589298 2.247398 3.768670 42 H 8.866828 4.503122 2.594368 5.988346 6.116450 43 H 7.359817 2.554423 4.507282 5.764140 5.441629 44 H 4.149895 2.310158 6.143989 3.358791 2.072647 45 H 3.491399 3.838471 6.765822 2.722264 2.042161 46 H 4.205783 4.649471 5.472876 2.618296 5.172281 47 H 3.463371 4.388215 6.570839 3.938014 5.954073 48 H 4.608654 3.470422 4.877694 3.354516 5.254031 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432706 6.421982 0.000000 9 N 9.167888 11.250893 7.627893 0.000000 10 C 1.320751 1.357191 5.724960 9.937438 0.000000 11 C 2.201712 1.320922 5.658060 11.327541 2.085035 12 C 2.430045 3.599430 3.369505 10.037840 3.468639 13 C 3.295634 4.406515 2.967147 10.005783 4.286203 14 C 4.604418 5.890078 2.476140 10.045525 5.721691 15 C 5.732889 6.922342 3.169619 10.357283 6.774187 16 C 4.703132 6.422222 1.304069 8.888479 5.974161 17 C 6.016664 8.029655 2.305341 7.756307 7.332726 18 C 5.229316 7.356198 1.377481 6.858899 6.534017 19 C 8.234072 10.375683 6.482781 1.162331 9.088841 20 C 5.617022 7.854543 2.461083 5.390125 6.837875 21 C 6.532508 8.786144 3.730601 4.829831 7.710087 22 C 7.256523 9.507063 4.874955 3.508159 8.325497 23 C 7.178988 9.386474 5.085958 2.591288 8.153334 24 C 6.353581 8.517284 4.248166 3.509500 7.328878 25 C 5.520147 7.712386 2.867503 4.831652 6.629978 26 C 4.026902 4.366232 4.423737 11.341230 4.654994 27 C 4.401378 4.470752 5.181131 11.509712 4.777748 28 C 5.487575 5.048504 6.530434 12.823739 5.627085 29 C 6.179164 5.509487 7.204390 13.913099 6.302371 30 C 5.919168 5.420663 6.684939 13.783886 6.209298 31 C 4.911718 4.869180 5.359638 12.563992 5.435421 32 H 2.099964 2.150013 6.343737 9.637440 1.081812 33 H 3.230455 2.148390 6.153128 12.272729 3.145201 34 H 3.239207 5.016509 1.915226 8.159881 4.374941 35 H 5.082500 6.127470 3.320759 10.942018 6.139299 36 H 6.885772 8.919597 3.349169 7.712394 8.186269 37 H 6.903060 9.112969 4.071770 5.633644 8.106145 38 H 8.089239 10.321507 5.833800 3.489793 9.127133 39 H 6.612079 8.660237 4.888193 3.492684 7.465527 40 H 5.106290 7.190706 2.519936 5.646308 6.192220 41 H 4.190418 4.534427 4.924463 10.702247 4.578468 42 H 7.127003 6.235604 8.277836 14.915011 7.128094 43 H 6.715609 6.093727 7.445779 14.696240 6.979265 44 H 3.257740 3.958140 4.082528 10.968942 4.115929 45 H 2.515377 4.185040 2.759197 9.212358 3.745353 46 H 5.631214 6.950422 2.986334 9.629686 6.655985 47 H 6.631675 7.912924 3.468297 10.537648 7.735495 48 H 6.078910 6.931772 4.176433 11.319066 6.977639 11 12 13 14 15 11 C 0.000000 12 C 2.521871 0.000000 13 C 3.376536 1.552397 0.000000 14 C 4.787700 2.542295 1.564006 0.000000 15 C 5.880981 3.914509 2.559521 1.532902 0.000000 16 C 5.443590 2.965457 2.519293 1.503169 2.479273 17 C 7.205466 4.782401 4.812479 3.912269 4.669821 18 C 6.664828 4.379524 4.265428 3.667799 4.343455 19 C 10.365986 8.961032 8.922408 8.914775 9.256527 20 C 7.379213 5.359549 5.278037 4.930212 5.474256 21 C 8.372963 6.405206 6.524665 6.142688 6.763630 22 C 9.251415 7.484145 7.590649 7.340288 7.878858 23 C 9.248102 7.672091 7.623011 7.538120 7.927632 24 C 8.357963 6.825592 6.590673 6.593846 6.867445 25 C 7.380979 5.626818 5.335137 5.232166 5.557869 26 C 3.298509 2.514215 1.523577 2.534634 2.995325 27 C 3.715534 3.581480 2.532380 3.619858 3.661985 28 C 4.379186 4.721707 3.806811 4.767105 4.655392 29 C 4.687710 5.080768 4.350507 5.121815 5.094899 30 C 4.358260 4.392345 3.848281 4.420286 4.636206 31 C 3.667637 3.108356 2.562043 3.123455 3.614981 32 H 3.129842 4.455190 5.212034 6.625423 7.624778 33 H 1.081178 2.857386 3.579647 4.861532 5.901352 34 H 4.378955 2.657121 1.921960 2.475972 3.068860 35 H 4.904645 2.737497 2.167646 1.093602 2.154212 36 H 8.124720 5.740397 5.871778 4.948578 5.669382 37 H 8.619738 6.560854 6.817942 6.309397 7.041050 38 H 10.091721 8.347284 8.553604 8.271853 8.857515 39 H 8.603983 7.281096 6.931207 7.069757 7.210108 40 H 6.826482 5.136062 4.615950 4.606999 4.786434 41 H 4.003444 3.821818 2.723783 3.860113 3.813778 42 H 5.520008 6.128683 5.434352 6.172796 6.059306 43 H 5.007390 5.073218 4.697539 5.095315 5.349518 44 H 2.723471 1.091316 2.188170 2.813055 4.223483 45 H 3.300828 1.091452 2.176489 2.731043 4.174186 46 H 6.060764 4.218441 2.781335 2.167862 1.092443 47 H 6.834322 4.708121 3.511275 2.170683 1.092973 48 H 5.862038 4.237242 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735482 6.607680 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719646 3.026244 2.501491 3.716134 1.402242 22 C 5.975445 4.403587 3.772379 2.451177 2.423296 23 C 6.322856 5.203691 4.267626 1.428957 2.798839 24 C 5.540657 4.941975 3.762320 2.451604 2.423591 25 C 4.157489 3.762157 2.485095 3.717191 1.401621 26 C 3.860761 6.240900 5.750922 10.286365 6.758527 27 C 4.869057 7.231766 6.548129 10.520071 7.364669 28 C 6.123421 8.524277 7.900750 11.855020 8.744371 29 C 6.573607 8.983662 8.547366 12.904733 9.541987 30 C 5.868580 8.213063 7.959341 12.724443 9.089803 31 C 4.527046 6.851259 6.606910 11.483766 7.761481 32 H 6.758528 7.930710 7.043813 8.882576 7.136750 33 H 5.722539 7.619974 7.213244 11.281425 8.075561 34 H 2.430955 4.179086 3.163856 7.097584 3.775255 35 H 2.118737 4.261010 4.330079 9.797716 5.699552 36 H 3.489918 1.080586 2.214891 6.603707 2.938924 37 H 4.826189 2.738204 2.728272 4.581821 2.162382 38 H 6.863470 5.067057 4.646696 2.673227 3.406842 39 H 6.182875 5.881436 4.632026 2.674419 3.407154 40 H 3.778452 4.032858 2.685236 4.591847 2.151397 41 H 4.886261 7.128789 6.269240 9.755600 6.899046 42 H 7.638087 10.050613 9.624049 13.922550 10.612540 43 H 6.513910 8.773877 8.661449 13.618664 9.866637 44 H 3.379844 5.136007 5.003903 9.876007 6.124084 45 H 2.551911 3.918842 3.530733 8.121783 4.475405 46 H 2.763979 4.793452 4.183915 8.566040 5.079269 47 H 2.689683 4.480801 4.392782 9.428154 5.578143 48 H 3.434282 5.703982 5.399762 10.234441 6.521949 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426822 1.400862 0.000000 25 C 2.414528 2.788911 2.410298 1.385655 0.000000 26 C 8.032253 9.073201 9.026369 7.917268 6.706580 27 C 8.697558 9.605104 9.358695 8.136141 7.051326 28 C 10.080352 10.988216 10.717690 9.473453 8.413018 29 C 10.841528 11.849045 11.704909 10.515436 9.373685 30 C 10.323883 11.431273 11.449936 10.355108 9.124460 31 C 8.970085 10.101229 10.181091 9.138484 7.876133 32 H 7.917239 8.365091 8.089100 7.319494 6.812150 33 H 9.096738 10.059811 10.113531 9.206209 8.149341 34 H 5.106747 6.000214 5.844639 4.726414 3.533584 35 H 6.800755 8.070078 8.397957 7.541053 6.166345 36 H 2.928517 4.248983 5.272022 5.286250 4.290063 37 H 1.085087 2.132821 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158354 3.409018 3.873519 39 H 3.873716 3.409324 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394009 2.142933 1.084233 41 H 8.249607 9.042505 8.664810 7.390218 6.406713 42 H 11.918940 12.915467 12.742527 11.532537 10.412695 43 H 11.054218 12.213815 12.315568 11.266710 10.003446 44 H 7.090870 8.248162 8.557975 7.779322 6.543229 45 H 5.418973 6.518622 6.814165 6.092888 4.902398 46 H 6.434517 7.421075 7.300056 6.144442 4.914852 47 H 6.773546 7.929197 8.084593 7.121582 5.810544 48 H 7.826555 8.928639 8.928151 7.816275 6.534873 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395956 2.380279 2.723385 2.395500 1.384939 32 H 5.626320 5.611816 6.434442 7.199658 7.211725 33 H 3.139086 3.651115 4.059735 4.058435 3.593002 34 H 3.193686 3.609097 4.993778 5.875526 5.632160 35 H 2.761126 4.038796 4.995883 5.052050 4.099010 36 H 7.294960 8.307921 9.595262 10.023949 9.208584 37 H 8.336538 9.142953 10.512592 11.160008 10.517944 38 H 10.052534 10.629930 12.015189 12.846582 12.382714 39 H 8.139596 8.173567 9.456781 10.591365 10.572979 40 H 5.885284 6.113560 7.452925 8.462781 8.305579 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411440 3.870182 3.380227 2.164331 1.084429 44 H 2.738362 3.986808 4.924685 4.980568 4.046573 45 H 3.459715 4.486824 5.711446 6.134234 5.429871 46 H 3.321292 3.651946 4.734080 5.439959 5.222888 47 H 4.004646 4.723696 5.636630 5.958197 5.404403 48 H 2.663039 3.187348 3.924800 4.234173 3.847352 31 32 33 34 35 31 C 0.000000 32 H 6.474746 0.000000 33 H 3.096636 4.161173 0.000000 34 H 4.431781 5.006260 4.955048 0.000000 35 H 2.827930 7.117712 4.774112 3.479570 0.000000 36 H 7.848879 8.734542 8.544530 5.221371 5.204330 37 H 9.140946 8.379656 9.278468 5.636666 6.814508 38 H 11.036717 9.124270 10.903854 7.024776 8.939324 39 H 9.433588 7.367237 9.477076 5.013439 8.079078 40 H 7.116485 6.442454 7.555941 2.745153 5.623863 41 H 3.368759 5.269175 4.209893 3.169421 4.519594 42 H 3.389588 7.981381 4.825450 6.929591 6.059130 43 H 2.135596 8.002040 4.102808 6.553201 4.570974 44 H 2.802975 5.152988 2.684244 3.639717 2.561261 45 H 4.102920 4.594121 3.789914 2.552692 3.023435 46 H 4.246934 7.399139 6.235500 2.645294 3.062039 47 H 4.425973 8.583119 6.822664 3.878725 2.513590 48 H 3.064512 7.871969 5.722028 3.742022 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306233 0.000000 38 H 4.708673 2.457352 0.000000 39 H 6.300850 4.958543 4.304358 0.000000 40 H 4.762385 4.299319 4.957738 2.473261 0.000000 41 H 8.205808 8.805914 10.089078 7.325661 5.423840 42 H 11.086977 12.243188 13.918273 11.567063 9.481679 43 H 9.720081 11.164960 13.133960 11.536915 9.226425 44 H 6.026942 7.105324 9.057736 8.292717 6.097784 45 H 4.824250 5.524336 7.339432 6.662759 4.587145 46 H 5.804905 6.869977 8.446134 6.371980 4.036502 47 H 5.371495 6.958561 8.857937 7.541264 5.154895 48 H 6.700661 8.106387 9.918051 8.081852 5.697033 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953017 2.522812 0.000000 44 H 4.472758 5.980394 4.525141 0.000000 45 H 4.562842 7.193157 6.080592 1.772827 0.000000 46 H 3.490851 6.395498 6.058334 4.762407 4.401567 47 H 4.892011 6.872573 5.984579 4.908075 4.821359 48 H 3.550088 5.131426 4.545188 4.413758 4.734834 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305668 0.0724291 0.0656209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9869577542 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= -0.000022 -0.000003 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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3320. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3072 811. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3320. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3142 761. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 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 -0.000000007 -0.000000010 0.000000007 2 9 0.000000189 0.000000701 0.000000407 3 9 0.000000094 0.000000861 0.000000188 4 8 0.000000044 0.000000131 -0.000000141 5 7 -0.000000021 0.000000010 0.000000478 6 7 0.000000353 -0.000000316 0.000000563 7 7 0.000000274 -0.000000106 0.000000847 8 7 0.000000039 -0.000000172 -0.000000265 9 7 -0.000000452 -0.000001484 -0.000000809 10 6 0.000000286 -0.000000169 0.000000502 11 6 0.000000508 0.000000180 0.000000701 12 6 0.000000252 0.000000037 0.000000292 13 6 0.000000127 0.000000361 0.000000174 14 6 0.000000034 0.000000273 -0.000000081 15 6 -0.000000125 0.000000524 -0.000000250 16 6 -0.000000231 0.000000149 -0.000000232 17 6 -0.000000119 -0.000000208 -0.000000375 18 6 -0.000000336 -0.000000373 0.000000004 19 6 -0.000000224 -0.000001401 -0.000000567 20 6 -0.000000216 -0.000000556 -0.000000382 21 6 -0.000000233 -0.000000796 -0.000000491 22 6 -0.000000302 -0.000001024 -0.000000507 23 6 -0.000000408 -0.000001019 -0.000000573 24 6 -0.000000316 -0.000000824 -0.000000685 25 6 -0.000000251 -0.000000596 -0.000000463 26 6 0.000000141 0.000000512 0.000000215 27 6 0.000000160 0.000000547 0.000000102 28 6 0.000000089 0.000000842 0.000000200 29 6 0.000000246 0.000000990 0.000000396 30 6 0.000000274 0.000000947 0.000000415 31 6 0.000000113 0.000000797 0.000000270 32 1 0.000000250 -0.000000446 0.000000641 33 1 0.000000341 0.000000334 0.000000771 34 1 -0.000000078 -0.000000070 0.000000019 35 1 0.000000046 0.000000493 0.000000063 36 1 -0.000000091 -0.000000386 -0.000000343 37 1 -0.000000159 -0.000000802 -0.000000337 38 1 -0.000000267 -0.000001228 -0.000000501 39 1 -0.000000311 -0.000000862 -0.000000626 40 1 -0.000000232 -0.000000426 -0.000000488 41 1 0.000000031 0.000000429 0.000000066 42 1 0.000000249 0.000001183 0.000000449 43 1 0.000000289 0.000001109 0.000000545 44 1 0.000000213 0.000000234 0.000000448 45 1 0.000000104 -0.000000067 0.000000354 46 1 -0.000000137 0.000000416 -0.000000378 47 1 -0.000000163 0.000000557 -0.000000395 48 1 -0.000000067 0.000000725 -0.000000227 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001484 RMS 0.000000482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000165 RMS 0.000000043 Search for a local minimum. Step number 180 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 180 DE= 2.41D-11 DEPred=-8.37D-12 R=-2.88D+00 Trust test=-2.88D+00 RLast= 6.24D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00208 0.00314 0.00342 0.00420 0.00693 Eigenvalues --- 0.00849 0.00956 0.01331 0.01483 0.01655 Eigenvalues --- 0.01805 0.01915 0.02037 0.02072 0.02078 Eigenvalues --- 0.02139 0.02150 0.02169 0.02184 0.02194 Eigenvalues --- 0.02203 0.02211 0.02219 0.02236 0.02242 Eigenvalues --- 0.02261 0.02269 0.02286 0.02295 0.02405 Eigenvalues --- 0.02449 0.02500 0.03199 0.04546 0.04780 Eigenvalues --- 0.04888 0.05064 0.05448 0.05546 0.05598 Eigenvalues --- 0.05845 0.05929 0.06537 0.06701 0.07449 Eigenvalues --- 0.07472 0.08510 0.08659 0.09840 0.12720 Eigenvalues --- 0.14921 0.15364 0.15819 0.15903 0.15961 Eigenvalues --- 0.15993 0.16001 0.16002 0.16010 0.16019 Eigenvalues --- 0.16028 0.16098 0.16137 0.16943 0.18126 Eigenvalues --- 0.19091 0.19489 0.20764 0.21668 0.22109 Eigenvalues --- 0.22191 0.22859 0.23070 0.23505 0.23795 Eigenvalues --- 0.24234 0.24562 0.24804 0.24900 0.25010 Eigenvalues --- 0.25114 0.25378 0.25755 0.26233 0.26706 Eigenvalues --- 0.27493 0.28591 0.29548 0.29970 0.30756 Eigenvalues --- 0.32719 0.33564 0.34462 0.34500 0.34552 Eigenvalues --- 0.34685 0.34731 0.34786 0.35066 0.35349 Eigenvalues --- 0.35419 0.35446 0.35482 0.35496 0.35556 Eigenvalues --- 0.35679 0.35915 0.35996 0.36440 0.37006 Eigenvalues --- 0.39749 0.40964 0.41539 0.42242 0.42531 Eigenvalues --- 0.42975 0.44035 0.45490 0.45689 0.46795 Eigenvalues --- 0.46915 0.46964 0.47452 0.47718 0.47839 Eigenvalues --- 0.48076 0.48761 0.49269 0.51544 0.51823 Eigenvalues --- 0.52971 0.54203 0.54352 0.56791 0.59576 Eigenvalues --- 0.62415 0.68012 1.26607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 180 179 178 177 176 175 174 173 172 171 RFO step: Lambda=-3.06371661D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08477190D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002060 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 0.00000 0.00000 0.00000 0.00000 3.27903 R2 3.23777 -0.00000 0.00000 -0.00000 -0.00000 3.23777 R3 2.55707 0.00000 0.00000 0.00000 0.00000 2.55707 R4 2.53667 -0.00000 0.00000 0.00000 0.00000 2.53667 R5 2.64916 0.00000 0.00000 -0.00000 -0.00000 2.64916 R6 1.84578 0.00000 0.00000 0.00000 0.00000 1.84578 R7 2.54818 0.00000 0.00000 0.00000 0.00000 2.54818 R8 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R9 2.72919 -0.00000 0.00000 -0.00000 -0.00000 2.72919 R10 2.49586 0.00000 0.00000 -0.00000 -0.00000 2.49586 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49618 -0.00000 0.00000 -0.00000 -0.00000 2.49618 R13 2.46433 0.00000 0.00000 0.00000 0.00000 2.46433 R14 2.60306 0.00000 0.00000 0.00000 0.00000 2.60306 R15 2.19649 -0.00000 0.00000 -0.00000 -0.00000 2.19649 R16 2.04433 -0.00000 0.00000 -0.00000 -0.00000 2.04433 R17 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R18 2.93360 -0.00000 0.00000 -0.00000 -0.00000 2.93360 R19 2.06229 0.00000 0.00000 0.00000 0.00000 2.06229 R20 2.06255 0.00000 0.00000 0.00000 0.00000 2.06255 R21 2.95554 0.00000 0.00000 0.00000 0.00000 2.95554 R22 2.87914 0.00000 0.00000 0.00000 0.00000 2.87914 R23 2.89676 -0.00000 0.00000 -0.00000 -0.00000 2.89676 R24 2.84058 0.00000 0.00000 -0.00000 -0.00000 2.84058 R25 2.06661 0.00000 0.00000 0.00000 0.00000 2.06661 R26 2.06442 0.00000 0.00000 0.00000 0.00000 2.06442 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59095 -0.00000 0.00000 -0.00000 -0.00000 2.59094 R30 2.04201 -0.00000 0.00000 -0.00000 -0.00000 2.04201 R31 2.77577 -0.00000 0.00000 -0.00000 -0.00000 2.77577 R32 2.70034 0.00000 0.00000 0.00000 0.00000 2.70034 R33 2.64985 -0.00000 0.00000 -0.00000 -0.00000 2.64985 R34 2.64868 0.00000 0.00000 0.00000 0.00000 2.64868 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05052 -0.00000 0.00000 0.00000 0.00000 2.05052 R37 2.64918 0.00000 0.00000 -0.00000 -0.00000 2.64918 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64725 0.00000 0.00000 0.00000 0.00000 2.64725 R40 2.61851 0.00000 0.00000 -0.00000 -0.00000 2.61851 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 2.63625 0.00000 0.00000 0.00000 0.00000 2.63625 R44 2.63798 0.00000 0.00000 0.00000 0.00000 2.63798 R45 2.61936 -0.00000 0.00000 0.00000 0.00000 2.61936 R46 2.04628 0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61876 -0.00000 0.00000 -0.00000 -0.00000 2.61876 R48 2.62818 -0.00000 0.00000 0.00000 0.00000 2.62818 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61715 -0.00000 0.00000 -0.00000 -0.00000 2.61715 R51 2.04927 -0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56465 0.00000 0.00000 0.00000 0.00000 1.56465 A2 1.85758 -0.00000 0.00000 0.00000 0.00000 1.85758 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.11036 0.00000 0.00000 0.00000 0.00000 2.11036 A5 2.25826 0.00000 0.00000 -0.00000 -0.00000 2.25826 A6 1.78747 -0.00000 0.00000 -0.00000 -0.00000 1.78747 A7 1.78454 0.00000 0.00000 -0.00000 -0.00000 1.78454 A8 1.96018 -0.00000 0.00000 -0.00000 -0.00000 1.96018 A9 2.01053 0.00000 0.00000 0.00000 0.00000 2.01053 A10 2.12142 -0.00000 0.00000 -0.00000 -0.00000 2.12142 A11 2.15121 -0.00000 0.00000 -0.00000 -0.00000 2.15121 A12 1.92827 0.00000 0.00000 0.00000 0.00000 1.92827 A13 2.14580 -0.00000 0.00000 -0.00000 -0.00000 2.14580 A14 2.20906 -0.00000 0.00000 -0.00000 -0.00000 2.20906 A15 1.96613 0.00000 0.00000 0.00000 0.00000 1.96613 A16 1.90001 -0.00000 0.00000 -0.00000 -0.00000 1.90001 A17 1.85811 -0.00000 0.00000 0.00000 0.00000 1.85811 A18 1.92877 -0.00000 0.00000 -0.00000 -0.00000 1.92877 A19 1.91261 -0.00000 0.00000 0.00000 0.00000 1.91261 A20 1.89580 0.00000 0.00000 -0.00000 -0.00000 1.89580 A21 1.91772 0.00000 0.00000 0.00000 0.00000 1.91772 A22 1.92664 0.00000 0.00000 -0.00000 -0.00000 1.92664 A23 1.87161 -0.00000 0.00000 -0.00000 -0.00000 1.87161 A24 1.90814 -0.00000 0.00000 -0.00000 -0.00000 1.90814 A25 1.91361 0.00000 0.00000 -0.00000 -0.00000 1.91361 A26 1.92589 0.00000 0.00000 0.00000 0.00000 1.92589 A27 1.94557 0.00000 0.00000 -0.00000 -0.00000 1.94557 A28 1.92735 -0.00000 0.00000 -0.00000 -0.00000 1.92735 A29 1.88481 -0.00000 0.00000 -0.00000 -0.00000 1.88481 A30 1.91094 0.00000 0.00000 0.00000 0.00000 1.91094 A31 1.90346 0.00000 0.00000 0.00000 0.00000 1.90346 A32 1.89059 -0.00000 0.00000 0.00000 0.00000 1.89059 A33 1.92333 -0.00000 0.00000 -0.00000 -0.00000 1.92333 A34 1.92668 0.00000 0.00000 0.00000 0.00000 1.92668 A35 1.93064 -0.00000 0.00000 -0.00000 -0.00000 1.93064 A36 1.89681 0.00000 0.00000 0.00000 0.00000 1.89681 A37 1.89567 0.00000 0.00000 -0.00000 -0.00000 1.89567 A38 1.88984 0.00000 0.00000 0.00000 0.00000 1.88984 A39 1.98237 -0.00000 0.00000 -0.00000 -0.00000 1.98237 A40 2.14282 0.00000 0.00000 0.00000 0.00000 2.14282 A41 2.15772 -0.00000 0.00000 -0.00000 -0.00000 2.15772 A42 1.92753 0.00000 0.00000 0.00000 0.00000 1.92753 A43 2.10674 0.00000 0.00000 0.00000 0.00000 2.10675 A44 2.24865 -0.00000 0.00000 -0.00000 -0.00000 2.24865 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08828 -0.00000 0.00000 -0.00000 -0.00000 2.08828 A47 2.20485 0.00000 0.00000 0.00000 0.00000 2.20485 A48 2.11523 -0.00000 0.00000 -0.00000 -0.00000 2.11523 A49 2.09293 -0.00000 0.00000 -0.00000 -0.00000 2.09293 A50 2.07503 0.00000 0.00000 0.00000 0.00000 2.07503 A51 2.10856 0.00000 0.00000 -0.00000 -0.00000 2.10856 A52 2.09844 -0.00000 0.00000 -0.00000 -0.00000 2.09844 A53 2.07604 -0.00000 0.00000 0.00000 0.00000 2.07604 A54 2.09029 0.00000 0.00000 -0.00000 -0.00000 2.09029 A55 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A56 2.09297 -0.00000 0.00000 -0.00000 -0.00000 2.09297 A57 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A58 2.09562 -0.00000 0.00000 -0.00000 -0.00000 2.09562 A59 2.09378 -0.00000 0.00000 0.00000 0.00000 2.09378 A60 2.09023 -0.00000 0.00000 0.00000 0.00000 2.09023 A61 2.09301 -0.00000 0.00000 -0.00000 -0.00000 2.09301 A62 2.09994 0.00000 0.00000 0.00000 0.00000 2.09994 A63 2.10844 -0.00000 0.00000 -0.00000 -0.00000 2.10844 A64 2.08255 0.00000 0.00000 -0.00000 -0.00000 2.08255 A65 2.09216 -0.00000 0.00000 0.00000 0.00000 2.09216 A66 2.09985 -0.00000 0.00000 -0.00000 -0.00000 2.09985 A67 2.14042 0.00000 0.00000 0.00000 0.00000 2.14042 A68 2.04281 -0.00000 0.00000 -0.00000 -0.00000 2.04281 A69 2.09460 -0.00000 0.00000 -0.00000 -0.00000 2.09460 A70 2.08652 -0.00000 0.00000 -0.00000 -0.00000 2.08652 A71 2.10207 0.00000 0.00000 0.00000 0.00000 2.10207 A72 2.07032 -0.00000 0.00000 -0.00000 -0.00000 2.07032 A73 2.07626 -0.00000 0.00000 -0.00000 -0.00000 2.07625 A74 2.13661 0.00000 0.00000 0.00000 0.00000 2.13661 A75 2.06268 0.00000 0.00000 -0.00000 -0.00000 2.06268 A76 2.10028 -0.00000 0.00000 -0.00000 -0.00000 2.10028 A77 2.12022 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-0.00386 D11 -3.13549 0.00000 0.00000 0.00000 0.00000 -3.13549 D12 -3.10744 -0.00000 0.00000 0.00000 0.00000 -3.10744 D13 0.04412 0.00000 0.00000 0.00000 0.00000 0.04412 D14 -1.56807 0.00000 0.00000 0.00001 0.00001 -1.56805 D15 2.56940 0.00000 0.00000 0.00001 0.00001 2.56941 D16 0.52869 0.00000 0.00000 0.00002 0.00002 0.52871 D17 1.53180 0.00000 0.00000 0.00001 0.00001 1.53181 D18 -0.61392 0.00000 0.00000 0.00001 0.00001 -0.61391 D19 -2.65463 0.00000 0.00000 0.00001 0.00001 -2.65462 D20 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D21 3.13317 -0.00000 0.00000 -0.00000 -0.00000 3.13317 D22 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D23 -3.13523 -0.00000 0.00000 0.00000 0.00000 -3.13523 D24 0.00303 0.00000 0.00000 0.00000 0.00000 0.00303 D25 3.13421 -0.00000 0.00000 -0.00000 -0.00000 3.13420 D26 -0.00791 -0.00000 0.00000 -0.00000 -0.00000 -0.00791 D27 -3.12469 -0.00000 0.00000 -0.00001 -0.00001 -3.12470 D28 0.01347 0.00000 0.00000 0.00000 0.00000 0.01347 D29 3.14091 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0.00000 0.00000 0.00106 D121 3.13842 -0.00000 0.00000 -0.00000 -0.00000 3.13842 D122 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D123 -0.00389 0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14058 0.00000 0.00000 0.00000 0.00000 3.14058 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 0.000021 0.000004 NO Predicted change in Energy=-1.012442D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963928 7.975236 6.692537 2 9 0 -2.001263 10.812189 2.800645 3 9 0 2.380800 9.369825 -0.041604 4 8 0 1.081696 8.427953 4.472778 5 7 0 1.113054 11.199952 5.092893 6 7 0 2.115475 10.928000 5.952822 7 7 0 2.702474 12.609307 4.559582 8 7 0 -0.488442 7.381181 6.490044 9 7 0 3.763518 4.213862 11.973989 10 6 0 3.041946 11.797878 5.593173 11 6 0 1.480410 12.199226 4.271093 12 6 0 -0.110832 10.433494 5.113690 13 6 0 -0.055746 9.193706 4.181044 14 6 0 -1.351869 8.340587 4.376918 15 6 0 -1.362343 7.116070 3.454836 16 6 0 -1.474214 7.892834 5.806626 17 6 0 -2.183559 7.277741 8.049043 18 6 0 -0.863940 7.032996 7.768802 19 6 0 2.979738 4.694529 11.262891 20 6 0 0.123598 6.439554 8.679947 21 6 0 -0.114756 6.363686 10.059698 22 6 0 0.815709 5.790197 10.909673 23 6 0 2.015251 5.284741 10.389201 24 6 0 2.268858 5.362394 9.013676 25 6 0 1.328746 5.935226 8.172194 26 6 0 0.065417 9.648017 2.731834 27 6 0 1.181932 9.294133 1.974007 28 6 0 1.294473 9.726230 0.661792 29 6 0 0.328224 10.510808 0.052519 30 6 0 -0.790359 10.871022 0.796340 31 6 0 -0.900855 10.438655 2.107410 32 1 0 3.995472 11.851805 6.101305 33 1 0 0.834167 12.593246 3.499041 34 1 0 0.907118 7.988416 5.327387 35 1 0 -2.211776 8.973374 4.140049 36 1 0 -2.733600 7.070149 8.955700 37 1 0 -1.028445 6.771522 10.479527 38 1 0 0.624310 5.738338 11.976029 39 1 0 3.197525 4.971554 8.611789 40 1 0 1.519875 5.989429 7.106318 41 1 0 1.956959 8.682336 2.418515 42 1 0 0.450743 10.829937 -0.976320 43 1 0 -1.578962 11.482783 0.372262 44 1 0 -0.940228 11.085488 4.834447 45 1 0 -0.254948 10.108832 6.145725 46 1 0 -0.479312 6.499201 3.636940 47 1 0 -2.254892 6.511460 3.634819 48 1 0 -1.362582 7.423908 2.406341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911400 0.000000 3 F 8.709744 5.418604 0.000000 4 O 4.636740 4.240901 4.791078 0.000000 5 N 5.438698 3.886352 5.596392 2.840687 0.000000 6 N 5.921683 5.186248 6.199310 3.083742 1.348438 7 N 7.624449 5.333726 5.636367 4.485329 2.190196 8 N 2.553808 5.260429 7.406057 2.762323 4.370336 9 N 9.343459 12.685459 13.148017 9.012154 10.157751 10 C 7.203590 5.848397 6.171164 4.056385 2.080486 11 C 6.592239 4.025933 5.235987 3.797650 1.344937 12 C 4.083619 3.011199 5.823803 2.419728 1.444225 13 C 4.031103 2.882711 4.878374 1.401878 2.494510 14 C 2.845049 3.002527 5.874988 2.437019 3.842451 15 C 3.712943 3.807556 5.596036 2.954754 5.048655 16 C 1.735187 4.223309 7.158521 2.932266 4.259154 17 C 1.713355 6.330185 9.522014 4.977404 5.915253 18 C 2.540889 6.344950 8.774483 4.073719 5.332215 19 C 8.184030 11.569172 12.247804 7.977885 9.158270 20 C 3.980067 7.628968 9.473483 4.750995 6.042133 21 C 4.696024 8.720202 10.830557 6.075061 7.040322 22 C 6.069950 9.945455 11.627283 6.961474 7.949138 23 C 6.759905 10.211329 11.208176 6.764271 7.990904 24 C 6.292590 9.302470 9.903035 5.605958 7.126395 25 C 4.977758 7.982936 8.964918 4.467707 6.102947 26 C 5.259495 2.373014 3.623582 2.356324 3.013411 27 C 6.418113 3.622230 2.346423 2.646539 3.655727 28 C 7.587480 4.076257 1.342347 4.031676 4.673267 29 C 7.833085 3.615181 2.350270 4.944157 5.147451 30 C 6.919185 2.342432 3.607214 4.794723 4.710790 31 C 5.598937 1.353145 4.065700 3.683530 3.680830 32 H 7.988153 6.923581 6.819290 4.781731 3.122521 33 H 6.778640 3.420465 5.031767 4.284752 2.135278 34 H 4.104729 4.776693 5.736383 0.976743 3.226664 35 H 2.842043 2.284635 6.223756 3.354870 4.113399 36 H 2.448294 7.240434 10.601748 6.041251 6.839101 37 H 4.419991 8.731472 11.360824 6.578564 7.294713 38 H 6.767160 10.808574 12.676610 7.983859 8.800321 39 H 7.118226 9.742167 9.741305 5.792654 7.451214 40 H 4.921294 7.361810 7.953681 3.615790 5.600797 41 H 6.556095 4.511077 2.589298 2.247397 3.768669 42 H 8.866829 4.503122 2.594367 5.988346 6.116446 43 H 7.359815 2.554423 4.507282 5.764140 5.441626 44 H 4.149883 2.310160 6.143989 3.358791 2.072646 45 H 3.491391 3.838474 6.765821 2.722264 2.042162 46 H 4.205790 4.649472 5.472879 2.618293 5.172281 47 H 3.463381 4.388217 6.570843 3.938012 5.954074 48 H 4.608660 3.470423 4.877697 3.354513 5.254031 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432710 6.421988 0.000000 9 N 9.167887 11.250900 7.627892 0.000000 10 C 1.320751 1.357191 5.724966 9.937443 0.000000 11 C 2.201712 1.320921 5.658063 11.327543 2.085035 12 C 2.430046 3.599429 3.369503 10.037834 3.468639 13 C 3.295629 4.406517 2.967146 10.005780 4.286200 14 C 4.604417 5.890079 2.476140 10.045524 5.721691 15 C 5.732885 6.922344 3.169618 10.357280 6.774184 16 C 4.703134 6.422223 1.304069 8.888478 5.974163 17 C 6.016662 8.029648 2.305341 7.756307 7.332723 18 C 5.229317 7.356198 1.377481 6.858898 6.534019 19 C 8.234072 10.375689 6.482780 1.162331 9.088846 20 C 5.617022 7.854544 2.461082 5.390125 6.837877 21 C 6.532482 8.786116 3.730598 4.829832 7.710061 22 C 7.256499 9.507039 4.874952 3.508159 8.325474 23 C 7.178988 9.386479 5.085957 2.591289 8.153339 24 C 6.353607 8.517318 4.248167 3.509500 7.328912 25 C 5.520176 7.712421 2.867505 4.831652 6.630014 26 C 4.026892 4.366231 4.423737 11.341227 4.654986 27 C 4.401363 4.470752 5.181132 11.509709 4.777735 28 C 5.487558 5.048501 6.530434 12.823736 5.627069 29 C 6.179150 5.509481 7.204390 13.913096 6.302355 30 C 5.919158 5.420656 6.684939 13.783883 6.209286 31 C 4.911710 4.869174 5.359638 12.563989 5.435413 32 H 2.099964 2.150013 6.343744 9.637449 1.081812 33 H 3.230455 2.148390 6.153131 12.272731 3.145201 34 H 3.239205 5.016518 1.915227 8.159878 4.374944 35 H 5.082500 6.127468 3.320759 10.942017 6.139298 36 H 6.885770 8.919587 3.349169 7.712393 8.186265 37 H 6.903014 9.112916 4.071764 5.633645 8.106096 38 H 8.089201 10.321465 5.833796 3.489794 9.127093 39 H 6.612124 8.660296 4.888196 3.492683 7.465584 40 H 5.106347 7.190770 2.519941 5.646309 6.192284 41 H 4.190401 4.534430 4.924464 10.702244 4.578455 42 H 7.126988 6.235596 8.277836 14.915007 7.128077 43 H 6.715601 6.093718 7.445779 14.696237 6.979254 44 H 3.257742 3.958137 4.082525 10.968936 4.115929 45 H 2.515383 4.185040 2.759195 9.212351 3.745356 46 H 5.631207 6.950426 2.986331 9.629683 6.655981 47 H 6.631672 7.912926 3.468295 10.537646 7.735493 48 H 6.078903 6.931774 4.176431 11.319064 6.977634 11 12 13 14 15 11 C 0.000000 12 C 2.521871 0.000000 13 C 3.376541 1.552397 0.000000 14 C 4.787703 2.542295 1.564006 0.000000 15 C 5.880986 3.914509 2.559521 1.532902 0.000000 16 C 5.443590 2.965454 2.519293 1.503169 2.479274 17 C 7.205455 4.782391 4.812476 3.912269 4.669826 18 C 6.664824 4.379518 4.265425 3.667799 4.343456 19 C 10.365987 8.961027 8.922405 8.914773 9.256525 20 C 7.379211 5.359542 5.278034 4.930211 5.474256 21 C 8.372934 6.405180 6.524650 6.142684 6.763635 22 C 9.251390 7.484123 7.590636 7.340284 7.878861 23 C 9.248102 7.672085 7.623008 7.538119 7.927631 24 C 8.357990 6.825603 6.590680 6.593847 6.867438 25 C 7.381008 5.626832 5.335147 5.232168 5.557862 26 C 3.298513 2.514215 1.523578 2.534635 2.995327 27 C 3.715542 3.581479 2.532380 3.619859 3.661987 28 C 4.379193 4.721706 3.806811 4.767106 4.655395 29 C 4.687713 5.080768 4.350507 5.121816 5.094902 30 C 4.358259 4.392346 3.848281 4.420287 4.636209 31 C 3.667636 3.108357 2.562043 3.123455 3.614983 32 H 3.129842 4.455190 5.212030 6.625422 7.624773 33 H 1.081178 2.857385 3.579657 4.861536 5.901361 34 H 4.378965 2.657121 1.921961 2.475972 3.068858 35 H 4.904643 2.737497 2.167647 1.093602 2.154213 36 H 8.124707 5.740387 5.871775 4.948579 5.669388 37 H 8.619686 6.560812 6.817918 6.309390 7.041057 38 H 10.091680 8.347251 8.553586 8.271848 8.857520 39 H 8.604032 7.281120 6.931222 7.069760 7.210098 40 H 6.826539 5.136096 4.615972 4.607004 4.786421 41 H 4.003455 3.821817 2.723782 3.860114 3.813780 42 H 5.520009 6.128683 5.434352 6.172798 6.059309 43 H 5.007387 5.073219 4.697540 5.095315 5.349520 44 H 2.723466 1.091316 2.188169 2.813053 4.223481 45 H 3.300827 1.091453 2.176489 2.731045 4.174187 46 H 6.060771 4.218439 2.781334 2.167862 1.092443 47 H 6.834325 4.708121 3.511275 2.170684 1.092973 48 H 5.862044 4.237242 2.826584 2.173382 1.092752 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735481 6.607680 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719643 3.026247 2.501490 3.716135 1.402242 22 C 5.975443 4.403589 3.772378 2.451178 2.423296 23 C 6.322856 5.203690 4.267625 1.428958 2.798838 24 C 5.540657 4.941972 3.762319 2.451604 2.423591 25 C 4.157491 3.762154 2.485095 3.717191 1.401621 26 C 3.860761 6.240898 5.750920 10.286362 6.758525 27 C 4.869058 7.231765 6.548128 10.520068 7.364667 28 C 6.123422 8.524276 7.900750 11.855017 8.744370 29 C 6.573608 8.983662 8.547366 12.904730 9.541986 30 C 5.868580 8.213061 7.959340 12.724440 9.089801 31 C 4.527046 6.851256 6.606908 11.483763 7.761479 32 H 6.758531 7.930710 7.043817 8.882584 7.136755 33 H 5.722538 7.619959 7.213238 11.281426 8.075557 34 H 2.430956 4.179085 3.163855 7.097580 3.775253 35 H 2.118737 4.261010 4.330079 9.797715 5.699552 36 H 3.489918 1.080586 2.214890 6.603706 2.938923 37 H 4.826184 2.738211 2.728270 4.581822 2.162382 38 H 6.863467 5.067061 4.646696 2.673227 3.406842 39 H 6.182877 5.881433 4.632026 2.674418 3.407154 40 H 3.778455 4.032853 2.685236 4.591848 2.151397 41 H 4.886263 7.128788 6.269240 9.755597 6.899045 42 H 7.638088 10.050613 9.624048 13.922547 10.612538 43 H 6.513909 8.773875 8.661447 13.618661 9.866635 44 H 3.379839 5.135994 5.003894 9.876000 6.124075 45 H 2.551910 3.918831 3.530725 8.121777 4.475397 46 H 2.763980 4.793458 4.183917 8.566038 5.079269 47 H 2.689684 4.480809 4.392785 9.428153 5.578144 48 H 3.434282 5.703986 5.399764 10.234438 6.521948 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426822 1.400862 0.000000 25 C 2.414528 2.788912 2.410298 1.385655 0.000000 26 C 8.032240 9.073189 9.026366 7.917275 6.706589 27 C 8.697546 9.605093 9.358693 8.136149 7.051336 28 C 10.080340 10.988205 10.717688 9.473461 8.413028 29 C 10.841516 11.849034 11.704906 10.515444 9.373693 30 C 10.323871 11.431262 11.449933 10.355115 9.124468 31 C 8.970072 10.101217 10.181088 9.138491 7.876141 32 H 7.917215 8.365070 8.089107 7.319532 6.812189 33 H 9.096707 10.059785 10.113531 9.206234 8.149368 34 H 5.106734 6.000203 5.844636 4.726421 3.533594 35 H 6.800750 8.070074 8.397957 7.541054 6.166347 36 H 2.928522 4.248986 5.272020 5.286244 4.290057 37 H 1.085087 2.132822 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158354 3.409019 3.873519 39 H 3.873716 3.409324 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394010 2.142933 1.084233 41 H 8.249595 9.042494 8.664807 7.390226 6.406723 42 H 11.918929 12.915456 12.742525 11.532544 10.412703 43 H 11.054205 12.213804 12.315565 11.266717 10.003454 44 H 7.090843 8.248139 8.557968 7.779331 6.543241 45 H 5.418944 6.518598 6.814158 6.092899 4.902413 46 H 6.434523 7.421079 7.300054 6.144433 4.914843 47 H 6.773557 7.929206 8.084592 7.121570 5.810532 48 H 7.826558 8.928640 8.928149 7.816270 6.534867 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395957 2.380279 2.723385 2.395500 1.384939 32 H 5.626309 5.611798 6.434420 7.199638 7.211710 33 H 3.139101 3.651138 4.059759 4.058452 3.593011 34 H 3.193686 3.609097 4.993778 5.875527 5.632161 35 H 2.761126 4.038796 4.995883 5.052049 4.099010 36 H 7.294957 8.307920 9.595262 10.023948 9.208582 37 H 8.336516 9.142932 10.512572 11.159987 10.517923 38 H 10.052516 10.629913 12.015172 12.846565 12.382697 39 H 8.139612 8.173583 9.456797 10.591380 10.572993 40 H 5.885305 6.113582 7.452946 8.462800 8.305598 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411441 3.870182 3.380227 2.164331 1.084430 44 H 2.738362 3.986807 4.924685 4.980569 4.046575 45 H 3.459716 4.486824 5.711445 6.134234 5.429872 46 H 3.321293 3.651948 4.734083 5.439961 5.222890 47 H 4.004648 4.723699 5.636633 5.958200 5.404406 48 H 2.663040 3.187351 3.924803 4.234177 3.847354 31 32 33 34 35 31 C 0.000000 32 H 6.474735 0.000000 33 H 3.096643 4.161173 0.000000 34 H 4.431782 5.006261 4.955061 0.000000 35 H 2.827929 7.117711 4.774110 3.479571 0.000000 36 H 7.848877 8.734542 8.544512 5.221369 5.204331 37 H 9.140924 8.379609 9.278415 5.636646 6.814500 38 H 11.036700 9.124231 10.903812 7.024761 8.939319 39 H 9.433603 7.367300 9.477122 5.013454 8.079082 40 H 7.116504 6.442522 7.555994 2.745180 5.623869 41 H 3.368759 5.269156 4.209918 3.169421 4.519594 42 H 3.389588 7.981358 4.825466 6.929591 6.059130 43 H 2.135596 8.002025 4.102811 6.553202 4.570973 44 H 2.802976 5.152989 2.684235 3.639716 2.561259 45 H 4.102922 4.594126 3.789910 2.552692 3.023438 46 H 4.246935 7.399132 6.235513 2.645291 3.062039 47 H 4.425975 8.583116 6.822671 3.878723 2.513591 48 H 3.064514 7.871961 5.722040 3.742020 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306249 0.000000 38 H 4.708680 2.457353 0.000000 39 H 6.300843 4.958543 4.304358 0.000000 40 H 4.762376 4.299319 4.957738 2.473262 0.000000 41 H 8.205808 8.805894 10.089061 7.325678 5.423863 42 H 11.086977 12.243168 13.918255 11.567078 9.481697 43 H 9.720079 11.164938 13.133943 11.536929 9.226442 44 H 6.026928 7.105281 9.057703 8.292738 6.097813 45 H 4.824239 5.524290 7.339398 6.662783 4.587180 46 H 5.804912 6.869986 8.446141 6.371967 4.036484 47 H 5.371505 6.958580 8.857951 7.541246 5.154870 48 H 6.700667 8.106392 9.918055 8.081844 5.697023 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953018 2.522813 0.000000 44 H 4.472757 5.980394 4.525143 0.000000 45 H 4.562841 7.193157 6.080594 1.772827 0.000000 46 H 3.490853 6.395501 6.058336 4.762404 4.401565 47 H 4.892013 6.872576 5.984581 4.908073 4.821360 48 H 3.550090 5.131430 4.545191 4.413757 4.734835 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305668 0.0724291 0.0656209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9871096586 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2756. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3159 1609. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2756. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 2856 2396. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 A.U. after 4 cycles NFock= 4 Conv=0.28D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000083 0.000000124 -0.000000272 2 9 0.000000250 0.000000688 0.000000416 3 9 0.000000132 0.000000836 0.000000161 4 8 -0.000000024 0.000000134 0.000000099 5 7 0.000000496 0.000000001 0.000000488 6 7 0.000000056 -0.000000181 0.000000385 7 7 0.000000430 0.000000015 0.000000726 8 7 -0.000000208 -0.000000089 -0.000000158 9 7 -0.000000417 -0.000001513 -0.000000768 10 6 0.000000282 -0.000000320 0.000000745 11 6 0.000000174 0.000000086 0.000000686 12 6 0.000000034 0.000000166 0.000000417 13 6 -0.000000001 0.000000172 0.000000060 14 6 -0.000000038 0.000000428 -0.000000029 15 6 -0.000000077 0.000000504 -0.000000303 16 6 0.000000053 0.000000047 -0.000000019 17 6 -0.000000128 -0.000000336 -0.000000123 18 6 0.000000036 -0.000000263 -0.000000598 19 6 -0.000000412 -0.000001279 -0.000000713 20 6 -0.000000174 -0.000000613 -0.000000387 21 6 -0.000000202 -0.000000838 -0.000000345 22 6 -0.000000319 -0.000001057 -0.000000483 23 6 -0.000000277 -0.000001071 -0.000000674 24 6 -0.000000266 -0.000000830 -0.000000517 25 6 -0.000000268 -0.000000572 -0.000000475 26 6 0.000000075 0.000000554 0.000000212 27 6 0.000000031 0.000000609 0.000000192 28 6 0.000000203 0.000000773 0.000000264 29 6 0.000000172 0.000001026 0.000000349 30 6 0.000000207 0.000000984 0.000000426 31 6 0.000000265 0.000000659 0.000000437 32 1 0.000000310 -0.000000425 0.000000655 33 1 0.000000383 0.000000300 0.000000749 34 1 -0.000000022 0.000000001 -0.000000183 35 1 0.000000044 0.000000431 0.000000068 36 1 -0.000000218 -0.000000384 -0.000000248 37 1 -0.000000214 -0.000000836 -0.000000331 38 1 -0.000000300 -0.000001254 -0.000000516 39 1 -0.000000335 -0.000000811 -0.000000648 40 1 -0.000000222 -0.000000395 -0.000000433 41 1 0.000000045 0.000000422 0.000000017 42 1 0.000000244 0.000001193 0.000000411 43 1 0.000000299 0.000001112 0.000000528 44 1 0.000000230 0.000000224 0.000000492 45 1 0.000000175 -0.000000101 0.000000221 46 1 -0.000000187 0.000000401 -0.000000388 47 1 -0.000000157 0.000000570 -0.000000390 48 1 -0.000000076 0.000000710 -0.000000204 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001513 RMS 0.000000481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000141 RMS 0.000000041 Search for a local minimum. Step number 181 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 181 DE= -1.73D-11 DEPred=-1.01D-11 R= 1.71D+00 Trust test= 1.71D+00 RLast= 6.74D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00208 0.00314 0.00342 0.00420 0.00693 Eigenvalues --- 0.00849 0.00956 0.01331 0.01483 0.01655 Eigenvalues --- 0.01805 0.01915 0.02037 0.02072 0.02078 Eigenvalues --- 0.02139 0.02150 0.02169 0.02184 0.02194 Eigenvalues --- 0.02203 0.02211 0.02219 0.02236 0.02242 Eigenvalues --- 0.02261 0.02269 0.02286 0.02295 0.02405 Eigenvalues --- 0.02449 0.02500 0.03199 0.04546 0.04780 Eigenvalues --- 0.04888 0.05064 0.05448 0.05546 0.05598 Eigenvalues --- 0.05845 0.05929 0.06537 0.06701 0.07449 Eigenvalues --- 0.07472 0.08510 0.08659 0.09840 0.12720 Eigenvalues --- 0.14921 0.15364 0.15819 0.15903 0.15961 Eigenvalues --- 0.15993 0.16001 0.16002 0.16010 0.16019 Eigenvalues --- 0.16028 0.16098 0.16137 0.16943 0.18126 Eigenvalues --- 0.19091 0.19489 0.20764 0.21668 0.22109 Eigenvalues --- 0.22191 0.22859 0.23070 0.23505 0.23795 Eigenvalues --- 0.24234 0.24562 0.24804 0.24900 0.25010 Eigenvalues --- 0.25114 0.25378 0.25755 0.26233 0.26706 Eigenvalues --- 0.27493 0.28591 0.29548 0.29970 0.30756 Eigenvalues --- 0.32719 0.33564 0.34462 0.34500 0.34552 Eigenvalues --- 0.34685 0.34731 0.34786 0.35066 0.35349 Eigenvalues --- 0.35419 0.35446 0.35482 0.35496 0.35556 Eigenvalues --- 0.35679 0.35915 0.35996 0.36440 0.37006 Eigenvalues --- 0.39749 0.40964 0.41539 0.42242 0.42531 Eigenvalues --- 0.42975 0.44035 0.45490 0.45689 0.46795 Eigenvalues --- 0.46915 0.46964 0.47452 0.47718 0.47839 Eigenvalues --- 0.48076 0.48761 0.49269 0.51544 0.51823 Eigenvalues --- 0.52971 0.54203 0.54352 0.56791 0.59576 Eigenvalues --- 0.62415 0.68012 1.26607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 181 180 179 178 177 176 175 174 173 172 RFO step: Lambda=-3.06593036D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08477194D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002102 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 -0.00000 0.00000 -0.00000 -0.00000 3.27903 R2 3.23777 0.00000 0.00000 0.00000 0.00000 3.23777 R3 2.55707 -0.00000 0.00000 -0.00000 -0.00000 2.55707 R4 2.53667 0.00000 0.00000 -0.00000 -0.00000 2.53667 R5 2.64916 -0.00000 0.00000 0.00000 0.00000 2.64916 R6 1.84578 -0.00000 0.00000 -0.00000 -0.00000 1.84578 R7 2.54818 -0.00000 0.00000 -0.00000 -0.00000 2.54818 R8 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R9 2.72919 0.00000 0.00000 0.00000 0.00000 2.72919 R10 2.49586 -0.00000 0.00000 0.00000 0.00000 2.49586 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49618 0.00000 0.00000 0.00000 0.00000 2.49618 R13 2.46433 -0.00000 0.00000 -0.00000 -0.00000 2.46433 R14 2.60306 -0.00000 0.00000 -0.00000 -0.00000 2.60306 R15 2.19649 0.00000 0.00000 0.00000 0.00000 2.19649 R16 2.04433 0.00000 0.00000 0.00000 0.00000 2.04433 R17 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R18 2.93360 0.00000 0.00000 0.00000 0.00000 2.93361 R19 2.06229 -0.00000 0.00000 -0.00000 -0.00000 2.06229 R20 2.06255 -0.00000 0.00000 -0.00000 -0.00000 2.06255 R21 2.95554 -0.00000 0.00000 -0.00000 -0.00000 2.95554 R22 2.87914 -0.00000 0.00000 -0.00000 -0.00000 2.87914 R23 2.89676 0.00000 0.00000 0.00000 0.00000 2.89676 R24 2.84058 -0.00000 0.00000 0.00000 0.00000 2.84058 R25 2.06661 -0.00000 0.00000 -0.00000 -0.00000 2.06661 R26 2.06442 -0.00000 0.00000 -0.00000 -0.00000 2.06442 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06500 -0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59094 0.00000 0.00000 0.00000 0.00000 2.59095 R30 2.04201 0.00000 0.00000 0.00000 0.00000 2.04201 R31 2.77577 0.00000 0.00000 0.00000 0.00000 2.77577 R32 2.70034 -0.00000 0.00000 -0.00000 -0.00000 2.70034 R33 2.64985 0.00000 0.00000 0.00000 0.00000 2.64985 R34 2.64868 -0.00000 0.00000 -0.00000 -0.00000 2.64868 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05052 0.00000 0.00000 -0.00000 -0.00000 2.05052 R37 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R38 2.04967 0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64725 -0.00000 0.00000 -0.00000 -0.00000 2.64725 R40 2.61851 -0.00000 0.00000 0.00000 0.00000 2.61851 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 2.63625 -0.00000 0.00000 -0.00000 -0.00000 2.63625 R44 2.63798 -0.00000 0.00000 -0.00000 -0.00000 2.63798 R45 2.61936 0.00000 0.00000 -0.00000 -0.00000 2.61936 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61876 0.00000 0.00000 0.00000 0.00000 2.61876 R48 2.62818 0.00000 0.00000 -0.00000 -0.00000 2.62818 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61715 0.00000 0.00000 0.00000 0.00000 2.61715 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56465 -0.00000 0.00000 -0.00000 -0.00000 1.56465 A2 1.85758 0.00000 0.00000 -0.00000 -0.00000 1.85758 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.11036 -0.00000 0.00000 -0.00000 -0.00000 2.11036 A5 2.25826 0.00000 0.00000 0.00000 0.00000 2.25826 A6 1.78747 0.00000 0.00000 0.00000 0.00000 1.78747 A7 1.78454 -0.00000 0.00000 0.00000 0.00000 1.78454 A8 1.96018 -0.00000 0.00000 0.00000 0.00000 1.96018 A9 2.01053 -0.00000 0.00000 -0.00000 -0.00000 2.01053 A10 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A11 2.15121 0.00000 0.00000 0.00000 0.00000 2.15121 A12 1.92827 -0.00000 0.00000 -0.00000 -0.00000 1.92827 A13 2.14580 0.00000 0.00000 0.00000 0.00000 2.14580 A14 2.20906 0.00000 0.00000 0.00000 0.00000 2.20906 A15 1.96613 -0.00000 0.00000 -0.00000 -0.00000 1.96613 A16 1.90001 0.00000 0.00000 0.00000 0.00000 1.90001 A17 1.85811 0.00000 0.00000 -0.00000 -0.00000 1.85811 A18 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A19 1.91261 0.00000 0.00000 -0.00000 -0.00000 1.91261 A20 1.89580 -0.00000 0.00000 0.00000 0.00000 1.89580 A21 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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 0.000021 0.000004 NO Predicted change in Energy=-1.065006D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963928 7.975237 6.692539 2 9 0 -2.001262 10.812195 2.800646 3 9 0 2.380789 9.369810 -0.041611 4 8 0 1.081695 8.427957 4.472778 5 7 0 1.113061 11.199952 5.092889 6 7 0 2.115473 10.928007 5.952831 7 7 0 2.702493 12.609293 4.559575 8 7 0 -0.488441 7.381189 6.490048 9 7 0 3.763519 4.213862 11.973991 10 6 0 3.041951 11.797876 5.593180 11 6 0 1.480430 12.199214 4.271079 12 6 0 -0.110829 10.433500 5.113687 13 6 0 -0.055747 9.193710 4.181044 14 6 0 -1.351871 8.340594 4.376922 15 6 0 -1.362350 7.116076 3.454841 16 6 0 -1.474213 7.892842 5.806631 17 6 0 -2.183559 7.277740 8.049044 18 6 0 -0.863939 7.032998 7.768804 19 6 0 2.979739 4.694529 11.262892 20 6 0 0.123598 6.439555 8.679948 21 6 0 -0.114772 6.363652 10.059695 22 6 0 0.815693 5.790162 10.909670 23 6 0 2.015252 5.284742 10.389202 24 6 0 2.268876 5.362430 9.013682 25 6 0 1.328763 5.935262 8.172201 26 6 0 0.065414 9.648017 2.731832 27 6 0 1.181926 9.294128 1.974003 28 6 0 1.294465 9.726221 0.661787 29 6 0 0.328217 10.510800 0.052514 30 6 0 -0.790363 10.871020 0.796338 31 6 0 -0.900857 10.438656 2.107409 32 1 0 3.995472 11.851805 6.101320 33 1 0 0.834196 12.593226 3.499016 34 1 0 0.907117 7.988421 5.327388 35 1 0 -2.211777 8.973382 4.140054 36 1 0 -2.733602 7.070145 8.955699 37 1 0 -1.028475 6.771458 10.479522 38 1 0 0.624281 5.738275 11.976022 39 1 0 3.197556 4.971618 8.611799 40 1 0 1.519905 5.989491 7.106329 41 1 0 1.956952 8.682330 2.418510 42 1 0 0.450733 10.829926 -0.976325 43 1 0 -1.578965 11.482782 0.372261 44 1 0 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6.330189 9.522013 4.977406 5.915261 18 C 2.540889 6.344953 8.774482 4.073720 5.332219 19 C 8.184030 11.569175 12.247807 7.977888 9.158272 20 C 3.980067 7.628971 9.473484 4.750998 6.042136 21 C 4.696024 8.720216 10.830567 6.075075 7.040351 22 C 6.069949 9.945467 11.627293 6.961487 7.949163 23 C 6.759906 10.211332 11.208178 6.764274 7.990907 24 C 6.292592 9.302463 9.903027 5.605949 7.126373 25 C 4.977760 7.982928 8.964909 4.467696 6.102922 26 C 5.259496 2.373014 3.623582 2.356324 3.013413 27 C 6.418112 3.622230 2.346423 2.646540 3.655729 28 C 7.587478 4.076257 1.342347 4.031676 4.673270 29 C 7.833085 3.615181 2.350270 4.944157 5.147454 30 C 6.919186 2.342432 3.607214 4.794723 4.710793 31 C 5.598938 1.353145 4.065700 3.683530 3.680832 32 H 7.988153 6.923587 6.819318 4.781735 3.122521 33 H 6.778655 3.420470 5.031739 4.284733 2.135278 34 H 4.104729 4.776692 5.736383 0.976743 3.226660 35 H 2.842042 2.284636 6.223756 3.354870 4.113400 36 H 2.448293 7.240438 10.601747 6.041253 6.839111 37 H 4.419989 8.731495 11.360843 6.578585 7.294762 38 H 6.767159 10.808591 12.676626 7.983877 8.800360 39 H 7.118228 9.742153 9.741289 5.792637 7.451174 40 H 4.921298 7.361792 7.953660 3.615762 5.600747 41 H 6.556094 4.511077 2.589298 2.247398 3.768670 42 H 8.866828 4.503122 2.594368 5.988346 6.116450 43 H 7.359817 2.554423 4.507282 5.764140 5.441629 44 H 4.149895 2.310158 6.143989 3.358791 2.072647 45 H 3.491399 3.838471 6.765822 2.722263 2.042161 46 H 4.205783 4.649471 5.472876 2.618296 5.172281 47 H 3.463371 4.388215 6.570839 3.938014 5.954073 48 H 4.608654 3.470422 4.877693 3.354516 5.254031 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432706 6.421982 0.000000 9 N 9.167888 11.250893 7.627893 0.000000 10 C 1.320751 1.357191 5.724960 9.937438 0.000000 11 C 2.201712 1.320922 5.658059 11.327541 2.085035 12 C 2.430045 3.599430 3.369505 10.037840 3.468639 13 C 3.295635 4.406515 2.967147 10.005784 4.286203 14 C 4.604418 5.890078 2.476140 10.045526 5.721692 15 C 5.732890 6.922342 3.169619 10.357283 6.774188 16 C 4.703132 6.422222 1.304069 8.888479 5.974161 17 C 6.016664 8.029655 2.305341 7.756307 7.332725 18 C 5.229316 7.356198 1.377481 6.858899 6.534017 19 C 8.234072 10.375683 6.482781 1.162331 9.088841 20 C 5.617022 7.854542 2.461083 5.390125 6.837874 21 C 6.532508 8.786144 3.730602 4.829831 7.710087 22 C 7.256523 9.507063 4.874955 3.508159 8.325497 23 C 7.178988 9.386474 5.085958 2.591288 8.153334 24 C 6.353580 8.517283 4.248165 3.509501 7.328877 25 C 5.520146 7.712385 2.867503 4.831652 6.629978 26 C 4.026903 4.366233 4.423737 11.341231 4.654995 27 C 4.401379 4.470752 5.181131 11.509712 4.777749 28 C 5.487576 5.048505 6.530433 12.823740 5.627086 29 C 6.179165 5.509488 7.204390 13.913100 6.302372 30 C 5.919169 5.420664 6.684939 13.783887 6.209299 31 C 4.911719 4.869180 5.359638 12.563992 5.435422 32 H 2.099964 2.150013 6.343737 9.637440 1.081812 33 H 3.230455 2.148390 6.153127 12.272729 3.145201 34 H 3.239207 5.016509 1.915226 8.159882 4.374941 35 H 5.082500 6.127470 3.320759 10.942018 6.139299 36 H 6.885771 8.919596 3.349169 7.712394 8.186269 37 H 6.903060 9.112969 4.071770 5.633644 8.106145 38 H 8.089239 10.321508 5.833800 3.489793 9.127133 39 H 6.612079 8.660236 4.888193 3.492684 7.465526 40 H 5.106289 7.190705 2.519936 5.646309 6.192218 41 H 4.190420 4.534427 4.924463 10.702248 4.578469 42 H 7.127004 6.235605 8.277836 14.915011 7.128095 43 H 6.715610 6.093728 7.445779 14.696240 6.979266 44 H 3.257739 3.958141 4.082529 10.968942 4.115929 45 H 2.515377 4.185040 2.759197 9.212358 3.745352 46 H 5.631215 6.950422 2.986333 9.629686 6.655985 47 H 6.631675 7.912924 3.468297 10.537648 7.735495 48 H 6.078911 6.931772 4.176433 11.319066 6.977639 11 12 13 14 15 11 C 0.000000 12 C 2.521872 0.000000 13 C 3.376536 1.552397 0.000000 14 C 4.787700 2.542295 1.564006 0.000000 15 C 5.880981 3.914509 2.559521 1.532902 0.000000 16 C 5.443590 2.965457 2.519293 1.503169 2.479273 17 C 7.205466 4.782401 4.812479 3.912269 4.669821 18 C 6.664827 4.379524 4.265428 3.667799 4.343455 19 C 10.365985 8.961033 8.922409 8.914775 9.256527 20 C 7.379213 5.359549 5.278037 4.930212 5.474256 21 C 8.372963 6.405206 6.524665 6.142688 6.763630 22 C 9.251416 7.484146 7.590649 7.340288 7.878858 23 C 9.248101 7.672091 7.623011 7.538120 7.927632 24 C 8.357962 6.825592 6.590673 6.593846 6.867445 25 C 7.380979 5.626818 5.335137 5.232166 5.557869 26 C 3.298508 2.514215 1.523577 2.534634 2.995325 27 C 3.715533 3.581480 2.532380 3.619858 3.661985 28 C 4.379186 4.721707 3.806811 4.767105 4.655392 29 C 4.687710 5.080768 4.350507 5.121815 5.094899 30 C 4.358260 4.392345 3.848281 4.420286 4.636206 31 C 3.667637 3.108356 2.562043 3.123455 3.614981 32 H 3.129842 4.455190 5.212035 6.625423 7.624778 33 H 1.081178 2.857386 3.579646 4.861532 5.901351 34 H 4.378955 2.657121 1.921960 2.475972 3.068860 35 H 4.904645 2.737497 2.167646 1.093602 2.154212 36 H 8.124720 5.740397 5.871778 4.948578 5.669382 37 H 8.619739 6.560854 6.817942 6.309398 7.041050 38 H 10.091722 8.347284 8.553604 8.271853 8.857515 39 H 8.603982 7.281096 6.931207 7.069757 7.210108 40 H 6.826481 5.136061 4.615949 4.606999 4.786434 41 H 4.003443 3.821818 2.723783 3.860113 3.813778 42 H 5.520007 6.128683 5.434352 6.172796 6.059306 43 H 5.007391 5.073218 4.697539 5.095315 5.349518 44 H 2.723472 1.091316 2.188170 2.813055 4.223483 45 H 3.300828 1.091452 2.176489 2.731043 4.174186 46 H 6.060764 4.218441 2.781335 2.167862 1.092443 47 H 6.834321 4.708121 3.511275 2.170683 1.092973 48 H 5.862038 4.237242 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735482 6.607681 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719646 3.026244 2.501491 3.716134 1.402242 22 C 5.975445 4.403587 3.772379 2.451178 2.423296 23 C 6.322856 5.203691 4.267626 1.428957 2.798839 24 C 5.540657 4.941975 3.762320 2.451604 2.423591 25 C 4.157489 3.762157 2.485095 3.717191 1.401621 26 C 3.860761 6.240900 5.750922 10.286365 6.758527 27 C 4.869057 7.231766 6.548129 10.520071 7.364669 28 C 6.123421 8.524276 7.900750 11.855020 8.744371 29 C 6.573607 8.983662 8.547366 12.904733 9.541987 30 C 5.868580 8.213063 7.959341 12.724443 9.089803 31 C 4.527046 6.851259 6.606910 11.483766 7.761481 32 H 6.758528 7.930709 7.043812 8.882575 7.136749 33 H 5.722539 7.619974 7.213244 11.281425 8.075561 34 H 2.430955 4.179086 3.163856 7.097584 3.775255 35 H 2.118737 4.261009 4.330079 9.797716 5.699552 36 H 3.489918 1.080586 2.214891 6.603708 2.938924 37 H 4.826189 2.738204 2.728272 4.581821 2.162382 38 H 6.863470 5.067057 4.646696 2.673227 3.406842 39 H 6.182875 5.881436 4.632027 2.674419 3.407154 40 H 3.778452 4.032858 2.685236 4.591847 2.151397 41 H 4.886261 7.128788 6.269240 9.755600 6.899046 42 H 7.638087 10.050613 9.624049 13.922550 10.612540 43 H 6.513910 8.773877 8.661449 13.618664 9.866637 44 H 3.379844 5.136007 5.003903 9.876007 6.124084 45 H 2.551911 3.918842 3.530733 8.121784 4.475406 46 H 2.763979 4.793452 4.183915 8.566040 5.079269 47 H 2.689683 4.480801 4.392782 9.428154 5.578143 48 H 3.434282 5.703981 5.399762 10.234441 6.521948 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426822 1.400862 0.000000 25 C 2.414528 2.788912 2.410298 1.385655 0.000000 26 C 8.032253 9.073201 9.026369 7.917268 6.706580 27 C 8.697559 9.605105 9.358695 8.136141 7.051326 28 C 10.080352 10.988216 10.717690 9.473453 8.413018 29 C 10.841528 11.849045 11.704909 10.515436 9.373684 30 C 10.323884 11.431273 11.449936 10.355108 9.124460 31 C 8.970086 10.101229 10.181091 9.138484 7.876133 32 H 7.917239 8.365090 8.089099 7.319493 6.812149 33 H 9.096738 10.059812 10.113531 9.206208 8.149340 34 H 5.106747 6.000214 5.844640 4.726413 3.533584 35 H 6.800755 8.070078 8.397958 7.541053 6.166345 36 H 2.928517 4.248983 5.272022 5.286250 4.290063 37 H 1.085087 2.132821 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158354 3.409018 3.873519 39 H 3.873716 3.409325 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394009 2.142933 1.084233 41 H 8.249607 9.042505 8.664810 7.390218 6.406713 42 H 11.918941 12.915467 12.742527 11.532537 10.412695 43 H 11.054218 12.213816 12.315568 11.266710 10.003446 44 H 7.090871 8.248163 8.557975 7.779322 6.543229 45 H 5.418973 6.518623 6.814165 6.092888 4.902398 46 H 6.434517 7.421075 7.300056 6.144442 4.914851 47 H 6.773546 7.929197 8.084593 7.121582 5.810544 48 H 7.826555 8.928638 8.928151 7.816275 6.534872 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395956 2.380279 2.723385 2.395500 1.384939 32 H 5.626321 5.611817 6.434444 7.199660 7.211726 33 H 3.139085 3.651113 4.059733 4.058434 3.593001 34 H 3.193686 3.609096 4.993778 5.875526 5.632160 35 H 2.761126 4.038796 4.995883 5.052049 4.099010 36 H 7.294959 8.307921 9.595262 10.023949 9.208584 37 H 8.336539 9.142953 10.512593 11.160008 10.517945 38 H 10.052534 10.629931 12.015189 12.846582 12.382714 39 H 8.139596 8.173567 9.456781 10.591364 10.572979 40 H 5.885284 6.113560 7.452925 8.462780 8.305579 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411440 3.870182 3.380227 2.164331 1.084429 44 H 2.738362 3.986808 4.924685 4.980568 4.046573 45 H 3.459715 4.486824 5.711446 6.134234 5.429871 46 H 3.321292 3.651946 4.734080 5.439959 5.222888 47 H 4.004646 4.723696 5.636630 5.958197 5.404403 48 H 2.663039 3.187348 3.924800 4.234173 3.847352 31 32 33 34 35 31 C 0.000000 32 H 6.474747 0.000000 33 H 3.096635 4.161173 0.000000 34 H 4.431781 5.006261 4.955047 0.000000 35 H 2.827930 7.117712 4.774113 3.479570 0.000000 36 H 7.848879 8.734541 8.544531 5.221371 5.204330 37 H 9.140946 8.379656 9.278470 5.636666 6.814508 38 H 11.036718 9.124270 10.903855 7.024777 8.939325 39 H 9.433588 7.367236 9.477074 5.013439 8.079078 40 H 7.116484 6.442453 7.555939 2.745152 5.623863 41 H 3.368759 5.269177 4.209891 3.169421 4.519594 42 H 3.389588 7.981383 4.825448 6.929591 6.059130 43 H 2.135596 8.002041 4.102808 6.553201 4.570974 44 H 2.802975 5.152988 2.684245 3.639717 2.561261 45 H 4.102920 4.594120 3.789914 2.552692 3.023435 46 H 4.246934 7.399139 6.235500 2.645294 3.062039 47 H 4.425973 8.583119 6.822663 3.878725 2.513590 48 H 3.064512 7.871969 5.722027 3.742022 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306232 0.000000 38 H 4.708673 2.457352 0.000000 39 H 6.300851 4.958543 4.304358 0.000000 40 H 4.762385 4.299319 4.957738 2.473261 0.000000 41 H 8.205808 8.805914 10.089078 7.325661 5.423839 42 H 11.086977 12.243188 13.918273 11.567063 9.481679 43 H 9.720081 11.164960 13.133961 11.536915 9.226424 44 H 6.026941 7.105325 9.057737 8.292717 6.097784 45 H 4.824250 5.524337 7.339433 6.662759 4.587145 46 H 5.804905 6.869976 8.446134 6.371980 4.036502 47 H 5.371495 6.958560 8.857937 7.541264 5.154895 48 H 6.700661 8.106387 9.918051 8.081852 5.697033 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953017 2.522812 0.000000 44 H 4.472759 5.980394 4.525141 0.000000 45 H 4.562842 7.193157 6.080592 1.772827 0.000000 46 H 3.490852 6.395498 6.058334 4.762408 4.401567 47 H 4.892011 6.872572 5.984579 4.908075 4.821359 48 H 3.550088 5.131426 4.545188 4.413758 4.734834 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305668 0.0724291 0.0656209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9869545665 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 737. Iteration 1 A*A^-1 deviation from orthogonality is 3.52D-15 for 2745 2728. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 901. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 2412 2235. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 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 -0.000000063 0.000000013 -0.000000039 2 9 0.000000203 0.000000698 0.000000394 3 9 0.000000105 0.000000858 0.000000176 4 8 0.000000014 0.000000122 -0.000000120 5 7 0.000000050 0.000000038 0.000000511 6 7 0.000000295 -0.000000279 0.000000495 7 7 0.000000295 -0.000000014 0.000000755 8 7 -0.000000106 -0.000000132 -0.000000254 9 7 -0.000000420 -0.000001504 -0.000000781 10 6 0.000000269 -0.000000279 0.000000608 11 6 0.000000401 0.000000087 0.000000720 12 6 0.000000291 0.000000051 0.000000302 13 6 0.000000131 0.000000395 0.000000166 14 6 0.000000007 0.000000265 -0.000000047 15 6 -0.000000120 0.000000529 -0.000000252 16 6 -0.000000095 0.000000107 -0.000000200 17 6 -0.000000090 -0.000000218 -0.000000345 18 6 -0.000000220 -0.000000387 -0.000000066 19 6 -0.000000349 -0.000001325 -0.000000681 20 6 -0.000000234 -0.000000550 -0.000000412 21 6 -0.000000222 -0.000000805 -0.000000484 22 6 -0.000000223 -0.000001065 -0.000000517 23 6 -0.000000369 -0.000001043 -0.000000530 24 6 -0.000000341 -0.000000816 -0.000000631 25 6 -0.000000238 -0.000000603 -0.000000446 26 6 0.000000159 0.000000505 0.000000197 27 6 0.000000128 0.000000551 0.000000131 28 6 0.000000092 0.000000833 0.000000213 29 6 0.000000249 0.000000997 0.000000373 30 6 0.000000249 0.000000952 0.000000440 31 6 0.000000126 0.000000782 0.000000287 32 1 0.000000277 -0.000000428 0.000000646 33 1 0.000000367 0.000000338 0.000000778 34 1 -0.000000064 -0.000000062 0.000000002 35 1 0.000000057 0.000000488 0.000000060 36 1 -0.000000114 -0.000000398 -0.000000309 37 1 -0.000000182 -0.000000804 -0.000000334 38 1 -0.000000281 -0.000001234 -0.000000522 39 1 -0.000000324 -0.000000841 -0.000000622 40 1 -0.000000232 -0.000000413 -0.000000478 41 1 0.000000027 0.000000435 0.000000059 42 1 0.000000252 0.000001184 0.000000443 43 1 0.000000288 0.000001112 0.000000540 44 1 0.000000227 0.000000222 0.000000453 45 1 0.000000099 -0.000000050 0.000000330 46 1 -0.000000145 0.000000421 -0.000000383 47 1 -0.000000163 0.000000552 -0.000000400 48 1 -0.000000067 0.000000717 -0.000000225 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001504 RMS 0.000000480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000105 RMS 0.000000026 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= -2.09D-11 DEPred=-1.07D-11 R= 1.96D+00 Trust test= 1.96D+00 RLast= 6.98D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 ITU= -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00208 0.00314 0.00342 0.00420 0.00693 Eigenvalues --- 0.00849 0.00956 0.01331 0.01483 0.01655 Eigenvalues --- 0.01805 0.01915 0.02037 0.02072 0.02078 Eigenvalues --- 0.02139 0.02150 0.02169 0.02184 0.02194 Eigenvalues --- 0.02203 0.02211 0.02219 0.02236 0.02242 Eigenvalues --- 0.02261 0.02269 0.02286 0.02295 0.02405 Eigenvalues --- 0.02449 0.02500 0.03199 0.04546 0.04780 Eigenvalues --- 0.04888 0.05064 0.05448 0.05546 0.05598 Eigenvalues --- 0.05845 0.05929 0.06537 0.06701 0.07449 Eigenvalues --- 0.07472 0.08510 0.08659 0.09840 0.12720 Eigenvalues --- 0.14921 0.15364 0.15819 0.15903 0.15961 Eigenvalues --- 0.15993 0.16001 0.16002 0.16010 0.16019 Eigenvalues --- 0.16028 0.16098 0.16137 0.16943 0.18126 Eigenvalues --- 0.19091 0.19489 0.20764 0.21668 0.22109 Eigenvalues --- 0.22191 0.22859 0.23070 0.23505 0.23795 Eigenvalues --- 0.24234 0.24562 0.24804 0.24900 0.25010 Eigenvalues --- 0.25114 0.25378 0.25755 0.26233 0.26706 Eigenvalues --- 0.27493 0.28591 0.29548 0.29970 0.30756 Eigenvalues --- 0.32719 0.33564 0.34462 0.34500 0.34552 Eigenvalues --- 0.34685 0.34731 0.34786 0.35066 0.35349 Eigenvalues --- 0.35419 0.35446 0.35482 0.35496 0.35556 Eigenvalues --- 0.35679 0.35915 0.35996 0.36440 0.37006 Eigenvalues --- 0.39749 0.40964 0.41539 0.42242 0.42531 Eigenvalues --- 0.42975 0.44035 0.45490 0.45689 0.46795 Eigenvalues --- 0.46915 0.46964 0.47452 0.47718 0.47839 Eigenvalues --- 0.48076 0.48761 0.49269 0.51544 0.51823 Eigenvalues --- 0.52971 0.54203 0.54352 0.56791 0.59576 Eigenvalues --- 0.62415 0.68012 1.26607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 182 181 180 179 178 177 176 175 174 173 RFO step: Lambda=-1.05462312D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08477190D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001105 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 0.00000 0.00000 0.00000 0.00000 3.27903 R2 3.23777 -0.00000 0.00000 -0.00000 -0.00000 3.23777 R3 2.55707 0.00000 0.00000 0.00000 0.00000 2.55707 R4 2.53667 -0.00000 0.00000 0.00000 0.00000 2.53667 R5 2.64916 0.00000 0.00000 0.00000 0.00000 2.64916 R6 1.84578 0.00000 0.00000 0.00000 0.00000 1.84578 R7 2.54818 0.00000 0.00000 0.00000 0.00000 2.54818 R8 2.54156 -0.00000 0.00000 0.00000 0.00000 2.54156 R9 2.72919 -0.00000 0.00000 -0.00000 -0.00000 2.72919 R10 2.49586 -0.00000 0.00000 -0.00000 -0.00000 2.49586 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49618 -0.00000 0.00000 -0.00000 -0.00000 2.49618 R13 2.46433 0.00000 0.00000 -0.00000 -0.00000 2.46433 R14 2.60306 0.00000 0.00000 0.00000 0.00000 2.60306 R15 2.19649 -0.00000 0.00000 -0.00000 -0.00000 2.19649 R16 2.04433 -0.00000 0.00000 -0.00000 -0.00000 2.04433 R17 2.04313 -0.00000 0.00000 0.00000 0.00000 2.04313 R18 2.93361 -0.00000 0.00000 -0.00000 -0.00000 2.93360 R19 2.06229 -0.00000 0.00000 0.00000 0.00000 2.06229 R20 2.06255 0.00000 0.00000 0.00000 0.00000 2.06255 R21 2.95554 0.00000 0.00000 0.00000 0.00000 2.95554 R22 2.87914 0.00000 0.00000 0.00000 0.00000 2.87914 R23 2.89676 -0.00000 0.00000 -0.00000 -0.00000 2.89676 R24 2.84058 0.00000 0.00000 -0.00000 -0.00000 2.84058 R25 2.06661 0.00000 0.00000 0.00000 0.00000 2.06661 R26 2.06442 0.00000 0.00000 0.00000 0.00000 2.06442 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59095 -0.00000 0.00000 -0.00000 -0.00000 2.59094 R30 2.04201 -0.00000 0.00000 -0.00000 -0.00000 2.04201 R31 2.77577 -0.00000 0.00000 -0.00000 -0.00000 2.77577 R32 2.70034 0.00000 0.00000 0.00000 0.00000 2.70034 R33 2.64985 -0.00000 0.00000 -0.00000 -0.00000 2.64985 R34 2.64868 -0.00000 0.00000 0.00000 0.00000 2.64868 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05052 -0.00000 0.00000 0.00000 0.00000 2.05052 R37 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64725 0.00000 0.00000 0.00000 0.00000 2.64725 R40 2.61851 -0.00000 0.00000 -0.00000 -0.00000 2.61851 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 2.63625 0.00000 0.00000 -0.00000 -0.00000 2.63625 R44 2.63798 0.00000 0.00000 0.00000 0.00000 2.63798 R45 2.61936 0.00000 0.00000 0.00000 0.00000 2.61936 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61876 -0.00000 0.00000 -0.00000 -0.00000 2.61876 R48 2.62818 -0.00000 0.00000 0.00000 0.00000 2.62818 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61715 -0.00000 0.00000 -0.00000 -0.00000 2.61715 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56465 0.00000 0.00000 0.00000 0.00000 1.56465 A2 1.85758 -0.00000 0.00000 -0.00000 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-0.00000 -0.00000 0.01441 D103 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D104 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D105 -0.01260 -0.00000 0.00000 0.00000 0.00000 -0.01260 D106 3.12606 -0.00000 0.00000 -0.00000 -0.00000 3.12606 D107 -3.13848 -0.00000 0.00000 0.00000 0.00000 -3.13848 D108 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D109 3.14106 -0.00000 0.00000 -0.00000 -0.00000 3.14106 D110 -0.00037 -0.00000 0.00000 0.00000 0.00000 -0.00037 D111 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D112 -3.14090 0.00000 0.00000 0.00000 0.00000 -3.14090 D113 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14117 D114 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D115 0.00026 -0.00000 0.00000 -0.00000 -0.00000 0.00026 D116 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D117 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D118 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D120 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D121 3.13842 0.00000 0.00000 -0.00000 -0.00000 3.13842 D122 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D123 -0.00389 0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14058 0.00000 0.00000 0.00000 0.00000 3.14058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000063 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-3.160937D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963928 7.975237 6.692538 2 9 0 -2.001262 10.812192 2.800645 3 9 0 2.380795 9.369818 -0.041607 4 8 0 1.081696 8.427955 4.472778 5 7 0 1.113057 11.199952 5.092891 6 7 0 2.115474 10.928003 5.952826 7 7 0 2.702483 12.609300 4.559579 8 7 0 -0.488442 7.381184 6.490046 9 7 0 3.763519 4.213862 11.973990 10 6 0 3.041949 11.797877 5.593176 11 6 0 1.480419 12.199220 4.271087 12 6 0 -0.110830 10.433497 5.113689 13 6 0 -0.055746 9.193708 4.181044 14 6 0 -1.351870 8.340590 4.376920 15 6 0 -1.362346 7.116073 3.454838 16 6 0 -1.474214 7.892838 5.806628 17 6 0 -2.183559 7.277741 8.049044 18 6 0 -0.863940 7.032997 7.768803 19 6 0 2.979739 4.694529 11.262891 20 6 0 0.123598 6.439555 8.679947 21 6 0 -0.114764 6.363670 10.059696 22 6 0 0.815702 5.790181 10.909671 23 6 0 2.015252 5.284742 10.389201 24 6 0 2.268867 5.362412 9.013679 25 6 0 1.328754 5.935243 8.172198 26 6 0 0.065416 9.648017 2.731833 27 6 0 1.181929 9.294131 1.974005 28 6 0 1.294470 9.726226 0.661789 29 6 0 0.328221 10.510804 0.052517 30 6 0 -0.790361 10.871021 0.796339 31 6 0 -0.900856 10.438655 2.107409 32 1 0 3.995472 11.851805 6.101311 33 1 0 0.834180 12.593237 3.499029 34 1 0 0.907117 7.988419 5.327388 35 1 0 -2.211776 8.973378 4.140051 36 1 0 -2.733601 7.070147 8.955700 37 1 0 -1.028459 6.771491 10.479524 38 1 0 0.624296 5.738308 11.976025 39 1 0 3.197539 4.971584 8.611794 40 1 0 1.519889 5.989459 7.106323 41 1 0 1.956956 8.682333 2.418513 42 1 0 0.450739 10.829931 -0.976322 43 1 0 -1.578963 11.482782 0.372261 44 1 0 -0.940225 11.085493 4.834445 45 1 0 -0.254946 10.108836 6.145723 46 1 0 -0.479316 6.499203 3.636941 47 1 0 -2.254895 6.511464 3.634823 48 1 0 -1.362586 7.423911 2.406343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911402 0.000000 3 F 8.709743 5.418604 0.000000 4 O 4.636740 4.240901 4.791079 0.000000 5 N 5.438701 3.886352 5.596394 2.840685 0.000000 6 N 5.921683 5.186249 6.199320 3.083745 1.348438 7 N 7.624452 5.333729 5.636368 4.485324 2.190196 8 N 2.553808 5.260429 7.406056 2.762323 4.370335 9 N 9.343459 12.685460 13.148018 9.012155 10.157752 10 C 7.203591 5.848400 6.171173 4.056385 2.080486 11 C 6.592244 4.025935 5.235983 3.797644 1.344936 12 C 4.083622 3.011198 5.823803 2.419728 1.444226 13 C 4.031104 2.882711 4.878374 1.401878 2.494510 14 C 2.845048 3.002527 5.874987 2.437019 3.842451 15 C 3.712940 3.807555 5.596034 2.954755 5.048654 16 C 1.735187 4.223309 7.158521 2.932265 4.259155 17 C 1.713355 6.330186 9.522013 4.977405 5.915257 18 C 2.540889 6.344951 8.774482 4.073719 5.332217 19 C 8.184030 11.569173 12.247805 7.977886 9.158271 20 C 3.980067 7.628970 9.473484 4.750996 6.042134 21 C 4.696024 8.720209 10.830561 6.075067 7.040335 22 C 6.069950 9.945460 11.627287 6.961480 7.949149 23 C 6.759905 10.211330 11.208177 6.764272 7.990905 24 C 6.292590 9.302467 9.903031 5.605953 7.126384 25 C 4.977759 7.982932 8.964913 4.467701 6.102935 26 C 5.259496 2.373014 3.623582 2.356324 3.013412 27 C 6.418112 3.622230 2.346423 2.646540 3.655728 28 C 7.587479 4.076257 1.342347 4.031676 4.673269 29 C 7.833085 3.615181 2.350270 4.944157 5.147453 30 C 6.919185 2.342432 3.607214 4.794723 4.710792 31 C 5.598938 1.353145 4.065700 3.683530 3.680831 32 H 7.988153 6.923584 6.819303 4.781733 3.122521 33 H 6.778646 3.420467 5.031755 4.284743 2.135278 34 H 4.104729 4.776693 5.736383 0.976743 3.226662 35 H 2.842043 2.284635 6.223756 3.354870 4.113399 36 H 2.448293 7.240436 10.601748 6.041252 6.839105 37 H 4.419990 8.731483 11.360833 6.578574 7.294736 38 H 6.767159 10.808582 12.676617 7.983867 8.800339 39 H 7.118227 9.742160 9.741297 5.792646 7.451195 40 H 4.921296 7.361801 7.953671 3.615776 5.600773 41 H 6.556095 4.511077 2.589298 2.247397 3.768670 42 H 8.866828 4.503122 2.594367 5.988346 6.116448 43 H 7.359816 2.554423 4.507282 5.764140 5.441628 44 H 4.149889 2.310159 6.143989 3.358791 2.072646 45 H 3.491395 3.838473 6.765821 2.722264 2.042161 46 H 4.205787 4.649471 5.472877 2.618294 5.172281 47 H 3.463377 4.388216 6.570841 3.938013 5.954074 48 H 4.608657 3.470422 4.877695 3.354514 5.254031 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432709 6.421985 0.000000 9 N 9.167887 11.250896 7.627892 0.000000 10 C 1.320751 1.357191 5.724963 9.937441 0.000000 11 C 2.201712 1.320921 5.658062 11.327542 2.085035 12 C 2.430045 3.599429 3.369504 10.037837 3.468639 13 C 3.295632 4.406516 2.967146 10.005781 4.286201 14 C 4.604418 5.890079 2.476140 10.045524 5.721691 15 C 5.732887 6.922343 3.169618 10.357281 6.774186 16 C 4.703133 6.422223 1.304069 8.888479 5.974162 17 C 6.016663 8.029651 2.305341 7.756307 7.332724 18 C 5.229317 7.356198 1.377481 6.858899 6.534018 19 C 8.234072 10.375686 6.482780 1.162331 9.088844 20 C 5.617022 7.854543 2.461083 5.390125 6.837876 21 C 6.532494 8.786129 3.730600 4.829831 7.710074 22 C 7.256510 9.507050 4.874953 3.508159 8.325485 23 C 7.178988 9.386476 5.085958 2.591289 8.153336 24 C 6.353594 8.517301 4.248166 3.509500 7.328895 25 C 5.520162 7.712404 2.867504 4.831652 6.629997 26 C 4.026897 4.366232 4.423737 11.341228 4.654990 27 C 4.401370 4.470752 5.181132 11.509710 4.777742 28 C 5.487567 5.048503 6.530434 12.823737 5.627077 29 C 6.179157 5.509484 7.204390 13.913097 6.302363 30 C 5.919163 5.420660 6.684939 13.783884 6.209292 31 C 4.911714 4.869177 5.359638 12.563990 5.435417 32 H 2.099964 2.150013 6.343741 9.637444 1.081812 33 H 3.230455 2.148390 6.153129 12.272730 3.145201 34 H 3.239206 5.016514 1.915226 8.159879 4.374942 35 H 5.082500 6.127469 3.320759 10.942017 6.139299 36 H 6.885771 8.919591 3.349169 7.712393 8.186267 37 H 6.903036 9.112941 4.071767 5.633644 8.106119 38 H 8.089219 10.321485 5.833798 3.489793 9.127112 39 H 6.612102 8.660267 4.888194 3.492684 7.465556 40 H 5.106319 7.190739 2.519939 5.646309 6.192253 41 H 4.190410 4.534429 4.924463 10.702245 4.578462 42 H 7.126996 6.235600 8.277836 14.915008 7.128086 43 H 6.715605 6.093723 7.445779 14.696238 6.979260 44 H 3.257741 3.958139 4.082526 10.968938 4.115929 45 H 2.515380 4.185040 2.759196 9.212354 3.745355 46 H 5.631210 6.950424 2.986332 9.629684 6.655983 47 H 6.631673 7.912925 3.468295 10.537646 7.735494 48 H 6.078907 6.931773 4.176432 11.319064 6.977636 11 12 13 14 15 11 C 0.000000 12 C 2.521871 0.000000 13 C 3.376538 1.552397 0.000000 14 C 4.787702 2.542295 1.564006 0.000000 15 C 5.880983 3.914509 2.559521 1.532902 0.000000 16 C 5.443590 2.965456 2.519293 1.503169 2.479273 17 C 7.205460 4.782395 4.812478 3.912269 4.669824 18 C 6.664826 4.379521 4.265427 3.667799 4.343455 19 C 10.365986 8.961029 8.922406 8.914774 9.256525 20 C 7.379212 5.359546 5.278035 4.930212 5.474256 21 C 8.372948 6.405192 6.524657 6.142686 6.763632 22 C 9.251402 7.484133 7.590642 7.340286 7.878859 23 C 9.248102 7.672088 7.623009 7.538119 7.927631 24 C 8.357977 6.825597 6.590676 6.593846 6.867441 25 C 7.380994 5.626825 5.335142 5.232167 5.557865 26 C 3.298511 2.514215 1.523577 2.534634 2.995326 27 C 3.715538 3.581480 2.532380 3.619859 3.661986 28 C 4.379190 4.721706 3.806811 4.767105 4.655393 29 C 4.687712 5.080768 4.350507 5.121816 5.094900 30 C 4.358260 4.392346 3.848281 4.420287 4.636207 31 C 3.667636 3.108357 2.562043 3.123455 3.614982 32 H 3.129842 4.455190 5.212032 6.625422 7.624775 33 H 1.081178 2.857385 3.579652 4.861534 5.901356 34 H 4.378961 2.657121 1.921961 2.475972 3.068859 35 H 4.904644 2.737497 2.167646 1.093602 2.154212 36 H 8.124713 5.740391 5.871776 4.948579 5.669385 37 H 8.619711 6.560832 6.817929 6.309394 7.041054 38 H 10.091700 8.347267 8.553594 8.271850 8.857517 39 H 8.604008 7.281108 6.931215 7.069758 7.210103 40 H 6.826511 5.136079 4.615961 4.607001 4.786427 41 H 4.003450 3.821817 2.723782 3.860113 3.813779 42 H 5.520009 6.128683 5.434352 6.172797 6.059307 43 H 5.007389 5.073219 4.697539 5.095315 5.349519 44 H 2.723468 1.091316 2.188169 2.813054 4.223482 45 H 3.300827 1.091453 2.176489 2.731044 4.174186 46 H 6.060767 4.218440 2.781334 2.167862 1.092443 47 H 6.834324 4.708121 3.511275 2.170684 1.092973 48 H 5.862041 4.237242 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735481 6.607680 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719644 3.026246 2.501490 3.716134 1.402242 22 C 5.975444 4.403588 3.772379 2.451178 2.423296 23 C 6.322856 5.203691 4.267625 1.428957 2.798838 24 C 5.540657 4.941974 3.762319 2.451604 2.423591 25 C 4.157490 3.762155 2.485095 3.717191 1.401621 26 C 3.860761 6.240899 5.750921 10.286363 6.758526 27 C 4.869057 7.231766 6.548129 10.520069 7.364668 28 C 6.123421 8.524276 7.900750 11.855018 8.744370 29 C 6.573608 8.983662 8.547366 12.904731 9.541986 30 C 5.868580 8.213062 7.959340 12.724441 9.089802 31 C 4.527046 6.851257 6.606909 11.483764 7.761480 32 H 6.758530 7.930710 7.043815 8.882580 7.136752 33 H 5.722539 7.619966 7.213241 11.281425 8.075558 34 H 2.430956 4.179085 3.163856 7.097582 3.775253 35 H 2.118737 4.261010 4.330079 9.797715 5.699552 36 H 3.489918 1.080586 2.214890 6.603707 2.938924 37 H 4.826186 2.738208 2.728271 4.581821 2.162382 38 H 6.863468 5.067059 4.646696 2.673227 3.406842 39 H 6.182876 5.881434 4.632026 2.674418 3.407154 40 H 3.778453 4.032856 2.685236 4.591847 2.151397 41 H 4.886262 7.128788 6.269240 9.755598 6.899045 42 H 7.638088 10.050613 9.624048 13.922548 10.612539 43 H 6.513909 8.773876 8.661448 13.618662 9.866636 44 H 3.379842 5.136000 5.003898 9.876003 6.124079 45 H 2.551911 3.918836 3.530729 8.121780 4.475401 46 H 2.763979 4.793455 4.183916 8.566038 5.079269 47 H 2.689684 4.480805 4.392784 9.428153 5.578143 48 H 3.434282 5.703984 5.399763 10.234439 6.521948 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426822 1.400862 0.000000 25 C 2.414528 2.788912 2.410298 1.385655 0.000000 26 C 8.032246 9.073195 9.026367 7.917271 6.706584 27 C 8.697552 9.605098 9.358694 8.136144 7.051331 28 C 10.080346 10.988210 10.717688 9.473456 8.413023 29 C 10.841522 11.849039 11.704907 10.515440 9.373689 30 C 10.323877 11.431267 11.449934 10.355111 9.124464 31 C 8.970079 10.101223 10.181089 9.138487 7.876137 32 H 7.917227 8.365080 8.089104 7.319514 6.812170 33 H 9.096722 10.059798 10.113530 9.206222 8.149355 34 H 5.106740 6.000208 5.844637 4.726417 3.533589 35 H 6.800752 8.070076 8.397957 7.541053 6.166346 36 H 2.928520 4.248985 5.272021 5.286247 4.290060 37 H 1.085087 2.132821 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158354 3.409018 3.873519 39 H 3.873716 3.409324 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394010 2.142933 1.084233 41 H 8.249600 9.042499 8.664808 7.390222 6.406718 42 H 11.918934 12.915461 12.742525 11.532540 10.412699 43 H 11.054211 12.213809 12.315566 11.266713 10.003450 44 H 7.090856 8.248150 8.557971 7.779326 6.543235 45 H 5.418958 6.518610 6.814161 6.092893 4.902406 46 H 6.434520 7.421077 7.300055 6.144437 4.914847 47 H 6.773552 7.929201 8.084592 7.121575 5.810537 48 H 7.826556 8.928639 8.928149 7.816272 6.534869 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395957 2.380279 2.723385 2.395500 1.384939 32 H 5.626314 5.611807 6.434431 7.199648 7.211718 33 H 3.139094 3.651127 4.059747 4.058444 3.593007 34 H 3.193686 3.609097 4.993778 5.875527 5.632160 35 H 2.761126 4.038796 4.995883 5.052049 4.099010 36 H 7.294958 8.307920 9.595262 10.023948 9.208583 37 H 8.336527 9.142942 10.512582 11.159997 10.517933 38 H 10.052525 10.629921 12.015180 12.846573 12.382705 39 H 8.139604 8.173575 9.456789 10.591372 10.572986 40 H 5.885295 6.113571 7.452936 8.462790 8.305588 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411441 3.870182 3.380227 2.164331 1.084430 44 H 2.738362 3.986808 4.924685 4.980569 4.046574 45 H 3.459716 4.486824 5.711446 6.134234 5.429872 46 H 3.321292 3.651947 4.734081 5.439960 5.222888 47 H 4.004647 4.723697 5.636631 5.958198 5.404405 48 H 2.663039 3.187349 3.924801 4.234175 3.847353 31 32 33 34 35 31 C 0.000000 32 H 6.474741 0.000000 33 H 3.096640 4.161173 0.000000 34 H 4.431781 5.006261 4.955054 0.000000 35 H 2.827929 7.117711 4.774111 3.479570 0.000000 36 H 7.848878 8.734542 8.544521 5.221370 5.204331 37 H 9.140935 8.379632 9.278441 5.636655 6.814504 38 H 11.036708 9.124250 10.903832 7.024768 8.939322 39 H 9.433595 7.367269 9.477099 5.013446 8.079080 40 H 7.116494 6.442489 7.555968 2.745167 5.623866 41 H 3.368759 5.269166 4.209906 3.169421 4.519594 42 H 3.389588 7.981370 4.825458 6.929591 6.059130 43 H 2.135596 8.002032 4.102810 6.553201 4.570974 44 H 2.802976 5.152989 2.684239 3.639716 2.561260 45 H 4.102921 4.594123 3.789912 2.552692 3.023437 46 H 4.246934 7.399135 6.235507 2.645292 3.062039 47 H 4.425974 8.583118 6.822667 3.878724 2.513590 48 H 3.064513 7.871964 5.722034 3.742021 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306241 0.000000 38 H 4.708677 2.457353 0.000000 39 H 6.300847 4.958543 4.304358 0.000000 40 H 4.762380 4.299319 4.957738 2.473261 0.000000 41 H 8.205808 8.805903 10.089069 7.325669 5.423851 42 H 11.086977 12.243177 13.918263 11.567070 9.481688 43 H 9.720080 11.164949 13.133951 11.536922 9.226433 44 H 6.026934 7.105302 9.057719 8.292728 6.097799 45 H 4.824244 5.524312 7.339414 6.662771 4.587163 46 H 5.804909 6.869981 8.446138 6.371973 4.036492 47 H 5.371500 6.958570 8.857944 7.541254 5.154881 48 H 6.700664 8.106389 9.918053 8.081848 5.697027 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953018 2.522812 0.000000 44 H 4.472758 5.980394 4.525142 0.000000 45 H 4.562841 7.193157 6.080593 1.772827 0.000000 46 H 3.490852 6.395499 6.058335 4.762406 4.401566 47 H 4.892011 6.872574 5.984580 4.908074 4.821360 48 H 3.550089 5.131427 4.545189 4.413757 4.734834 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305668 0.0724291 0.0656209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9870518885 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= 0.000012 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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2919. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 1331 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2919. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3638 725. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 A.U. after 3 cycles NFock= 3 Conv=0.68D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000000075 -0.000000180 2 9 0.000000226 0.000000696 0.000000411 3 9 0.000000120 0.000000842 0.000000171 4 8 -0.000000017 0.000000117 0.000000047 5 7 0.000000328 -0.000000006 0.000000489 6 7 0.000000161 -0.000000208 0.000000449 7 7 0.000000378 -0.000000030 0.000000750 8 7 -0.000000129 -0.000000090 -0.000000214 9 7 -0.000000395 -0.000001523 -0.000000749 10 6 0.000000278 -0.000000286 0.000000684 11 6 0.000000277 0.000000126 0.000000685 12 6 0.000000111 0.000000121 0.000000379 13 6 0.000000042 0.000000225 0.000000111 14 6 -0.000000027 0.000000388 -0.000000035 15 6 -0.000000095 0.000000512 -0.000000291 16 6 -0.000000002 0.000000072 -0.000000095 17 6 -0.000000152 -0.000000287 -0.000000198 18 6 -0.000000097 -0.000000305 -0.000000418 19 6 -0.000000532 -0.000001209 -0.000000835 20 6 -0.000000197 -0.000000591 -0.000000391 21 6 -0.000000208 -0.000000843 -0.000000323 22 6 -0.000000205 -0.000001103 -0.000000527 23 6 -0.000000250 -0.000001094 -0.000000574 24 6 -0.000000287 -0.000000834 -0.000000445 25 6 -0.000000197 -0.000000602 -0.000000479 26 6 0.000000105 0.000000540 0.000000209 27 6 0.000000067 0.000000590 0.000000167 28 6 0.000000169 0.000000796 0.000000241 29 6 0.000000191 0.000001013 0.000000365 30 6 0.000000227 0.000000972 0.000000426 31 6 0.000000226 0.000000703 0.000000382 32 1 0.000000286 -0.000000430 0.000000649 33 1 0.000000370 0.000000312 0.000000750 34 1 -0.000000031 0.000000002 -0.000000156 35 1 0.000000047 0.000000449 0.000000066 36 1 -0.000000177 -0.000000386 -0.000000276 37 1 -0.000000212 -0.000000828 -0.000000340 38 1 -0.000000309 -0.000001245 -0.000000539 39 1 -0.000000347 -0.000000804 -0.000000648 40 1 -0.000000229 -0.000000390 -0.000000460 41 1 0.000000042 0.000000424 0.000000033 42 1 0.000000246 0.000001190 0.000000422 43 1 0.000000296 0.000001112 0.000000534 44 1 0.000000227 0.000000226 0.000000475 45 1 0.000000145 -0.000000085 0.000000265 46 1 -0.000000169 0.000000405 -0.000000384 47 1 -0.000000157 0.000000566 -0.000000392 48 1 -0.000000074 0.000000710 -0.000000213 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001523 RMS 0.000000479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000195 RMS 0.000000030 Search for a local minimum. Step number 183 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 183 DE= 3.64D-11 DEPred=-3.16D-12 R=-1.15D+01 Trust test=-1.15D+01 RLast= 3.71D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 ITU= -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00208 0.00314 0.00342 0.00420 0.00693 Eigenvalues --- 0.00849 0.00956 0.01331 0.01483 0.01655 Eigenvalues --- 0.01805 0.01915 0.02037 0.02072 0.02078 Eigenvalues --- 0.02139 0.02150 0.02169 0.02184 0.02194 Eigenvalues --- 0.02203 0.02211 0.02219 0.02236 0.02242 Eigenvalues --- 0.02261 0.02269 0.02286 0.02295 0.02405 Eigenvalues --- 0.02449 0.02500 0.03199 0.04546 0.04780 Eigenvalues --- 0.04888 0.05064 0.05448 0.05546 0.05598 Eigenvalues --- 0.05845 0.05929 0.06537 0.06701 0.07449 Eigenvalues --- 0.07472 0.08510 0.08659 0.09840 0.12720 Eigenvalues --- 0.14921 0.15364 0.15819 0.15903 0.15961 Eigenvalues --- 0.15993 0.16001 0.16002 0.16010 0.16019 Eigenvalues --- 0.16028 0.16098 0.16137 0.16943 0.18126 Eigenvalues --- 0.19091 0.19489 0.20764 0.21668 0.22109 Eigenvalues --- 0.22191 0.22859 0.23070 0.23505 0.23795 Eigenvalues --- 0.24234 0.24562 0.24804 0.24900 0.25010 Eigenvalues --- 0.25114 0.25378 0.25755 0.26233 0.26706 Eigenvalues --- 0.27493 0.28591 0.29548 0.29970 0.30756 Eigenvalues --- 0.32719 0.33564 0.34462 0.34500 0.34552 Eigenvalues --- 0.34685 0.34731 0.34786 0.35066 0.35349 Eigenvalues --- 0.35419 0.35446 0.35482 0.35496 0.35556 Eigenvalues --- 0.35679 0.35915 0.35996 0.36440 0.37006 Eigenvalues --- 0.39749 0.40964 0.41539 0.42242 0.42531 Eigenvalues --- 0.42975 0.44035 0.45490 0.45689 0.46795 Eigenvalues --- 0.46915 0.46964 0.47452 0.47718 0.47839 Eigenvalues --- 0.48076 0.48761 0.49269 0.51544 0.51823 Eigenvalues --- 0.52971 0.54203 0.54352 0.56791 0.59576 Eigenvalues --- 0.62415 0.68012 1.26607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 183 182 181 180 179 178 177 176 175 174 RFO step: Lambda=-1.88587538D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08477192D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001722 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 -0.00000 0.00000 -0.00000 -0.00000 3.27903 R2 3.23777 0.00000 0.00000 0.00000 0.00000 3.23777 R3 2.55707 -0.00000 0.00000 -0.00000 -0.00000 2.55707 R4 2.53667 0.00000 0.00000 -0.00000 -0.00000 2.53667 R5 2.64916 -0.00000 0.00000 0.00000 0.00000 2.64916 R6 1.84578 -0.00000 0.00000 -0.00000 -0.00000 1.84578 R7 2.54818 -0.00000 0.00000 -0.00000 -0.00000 2.54818 R8 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R9 2.72919 0.00000 0.00000 0.00000 0.00000 2.72919 R10 2.49586 -0.00000 0.00000 0.00000 0.00000 2.49586 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49618 0.00000 0.00000 0.00000 0.00000 2.49618 R13 2.46433 -0.00000 0.00000 0.00000 0.00000 2.46433 R14 2.60306 -0.00000 0.00000 -0.00000 -0.00000 2.60306 R15 2.19649 0.00000 0.00000 0.00000 0.00000 2.19649 R16 2.04433 0.00000 0.00000 0.00000 0.00000 2.04433 R17 2.04313 0.00000 0.00000 -0.00000 -0.00000 2.04313 R18 2.93360 -0.00000 0.00000 0.00000 0.00000 2.93360 R19 2.06229 -0.00000 0.00000 -0.00000 -0.00000 2.06229 R20 2.06255 -0.00000 0.00000 -0.00000 -0.00000 2.06255 R21 2.95554 -0.00000 0.00000 -0.00000 -0.00000 2.95554 R22 2.87914 -0.00000 0.00000 -0.00000 -0.00000 2.87914 R23 2.89676 0.00000 0.00000 0.00000 0.00000 2.89676 R24 2.84058 -0.00000 0.00000 0.00000 0.00000 2.84058 R25 2.06661 -0.00000 0.00000 0.00000 0.00000 2.06661 R26 2.06442 -0.00000 0.00000 0.00000 0.00000 2.06442 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06500 -0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59094 0.00000 0.00000 0.00000 0.00000 2.59095 R30 2.04201 0.00000 0.00000 -0.00000 -0.00000 2.04201 R31 2.77577 0.00000 0.00000 0.00000 0.00000 2.77577 R32 2.70034 -0.00000 0.00000 -0.00000 -0.00000 2.70034 R33 2.64985 0.00000 0.00000 0.00000 0.00000 2.64985 R34 2.64868 0.00000 0.00000 -0.00000 -0.00000 2.64868 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05052 0.00000 0.00000 -0.00000 -0.00000 2.05052 R37 2.64918 -0.00000 0.00000 0.00000 0.00000 2.64918 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64725 -0.00000 0.00000 -0.00000 -0.00000 2.64725 R40 2.61851 -0.00000 0.00000 0.00000 0.00000 2.61851 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 2.63625 -0.00000 0.00000 0.00000 0.00000 2.63625 R44 2.63798 -0.00000 0.00000 -0.00000 -0.00000 2.63798 R45 2.61936 0.00000 0.00000 -0.00000 -0.00000 2.61936 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61876 0.00000 0.00000 0.00000 0.00000 2.61876 R48 2.62818 0.00000 0.00000 -0.00000 -0.00000 2.62818 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61715 0.00000 0.00000 0.00000 0.00000 2.61715 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56465 -0.00000 0.00000 0.00000 0.00000 1.56465 A2 1.85758 0.00000 0.00000 -0.00000 -0.00000 1.85758 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.11036 -0.00000 0.00000 -0.00000 -0.00000 2.11036 A5 2.25826 0.00000 0.00000 0.00000 0.00000 2.25826 A6 1.78747 0.00000 0.00000 0.00000 0.00000 1.78747 A7 1.78454 -0.00000 0.00000 0.00000 0.00000 1.78454 A8 1.96018 -0.00000 0.00000 0.00000 0.00000 1.96018 A9 2.01053 -0.00000 0.00000 -0.00000 -0.00000 2.01053 A10 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A11 2.15121 0.00000 0.00000 0.00000 0.00000 2.15121 A12 1.92827 -0.00000 0.00000 -0.00000 -0.00000 1.92827 A13 2.14580 0.00000 0.00000 0.00000 0.00000 2.14580 A14 2.20906 0.00000 0.00000 0.00000 0.00000 2.20906 A15 1.96613 -0.00000 0.00000 -0.00000 -0.00000 1.96613 A16 1.90001 0.00000 0.00000 0.00000 0.00000 1.90001 A17 1.85811 0.00000 0.00000 -0.00000 -0.00000 1.85811 A18 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A19 1.91261 0.00000 0.00000 -0.00000 -0.00000 1.91261 A20 1.89580 -0.00000 0.00000 0.00000 0.00000 1.89580 A21 1.91772 -0.00000 0.00000 -0.00000 -0.00000 1.91772 A22 1.92664 -0.00000 0.00000 0.00000 0.00000 1.92664 A23 1.87161 0.00000 0.00000 0.00000 0.00000 1.87161 A24 1.90814 0.00000 0.00000 0.00000 0.00000 1.90814 A25 1.91361 -0.00000 0.00000 0.00000 0.00000 1.91361 A26 1.92589 -0.00000 0.00000 -0.00000 -0.00000 1.92589 A27 1.94557 -0.00000 0.00000 0.00000 0.00000 1.94557 A28 1.92735 0.00000 0.00000 0.00000 0.00000 1.92735 A29 1.88481 0.00000 0.00000 0.00000 0.00000 1.88481 A30 1.91094 -0.00000 0.00000 -0.00000 -0.00000 1.91094 A31 1.90346 0.00000 0.00000 -0.00000 -0.00000 1.90346 A32 1.89059 0.00000 0.00000 -0.00000 -0.00000 1.89059 A33 1.92333 0.00000 0.00000 0.00000 0.00000 1.92333 A34 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A35 1.93064 0.00000 0.00000 0.00000 0.00000 1.93064 A36 1.89681 -0.00000 0.00000 -0.00000 -0.00000 1.89681 A37 1.89567 -0.00000 0.00000 0.00000 0.00000 1.89567 A38 1.88984 0.00000 0.00000 -0.00000 -0.00000 1.88984 A39 1.98237 0.00000 0.00000 0.00000 0.00000 1.98237 A40 2.14282 -0.00000 0.00000 -0.00000 -0.00000 2.14282 A41 2.15772 0.00000 0.00000 0.00000 0.00000 2.15772 A42 1.92753 -0.00000 0.00000 -0.00000 -0.00000 1.92753 A43 2.10674 -0.00000 0.00000 -0.00000 -0.00000 2.10674 A44 2.24865 0.00000 0.00000 0.00000 0.00000 2.24865 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08828 0.00000 0.00000 0.00000 0.00000 2.08828 A47 2.20485 -0.00000 0.00000 -0.00000 -0.00000 2.20485 A48 2.11523 0.00000 0.00000 0.00000 0.00000 2.11523 A49 2.09293 0.00000 0.00000 0.00000 0.00000 2.09293 A50 2.07503 -0.00000 0.00000 -0.00000 -0.00000 2.07503 A51 2.10856 -0.00000 0.00000 0.00000 0.00000 2.10856 A52 2.09844 0.00000 0.00000 0.00000 0.00000 2.09844 A53 2.07604 0.00000 0.00000 -0.00000 -0.00000 2.07604 A54 2.09029 0.00000 0.00000 0.00000 0.00000 2.09029 A55 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A56 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A57 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09377 A58 2.09562 -0.00000 0.00000 0.00000 0.00000 2.09562 A59 2.09378 0.00000 0.00000 -0.00000 -0.00000 2.09378 A60 2.09023 0.00000 0.00000 0.00000 0.00000 2.09023 A61 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A62 2.09994 -0.00000 0.00000 -0.00000 -0.00000 2.09994 A63 2.10844 -0.00000 0.00000 0.00000 0.00000 2.10844 A64 2.08255 -0.00000 0.00000 0.00000 0.00000 2.08255 A65 2.09216 0.00000 0.00000 -0.00000 -0.00000 2.09216 A66 2.09985 0.00000 0.00000 0.00000 0.00000 2.09985 A67 2.14042 -0.00000 0.00000 -0.00000 -0.00000 2.14042 A68 2.04281 0.00000 0.00000 0.00000 0.00000 2.04281 A69 2.09460 0.00000 0.00000 0.00000 0.00000 2.09460 A70 2.08652 0.00000 0.00000 0.00000 0.00000 2.08652 A71 2.10207 -0.00000 0.00000 -0.00000 -0.00000 2.10207 A72 2.07032 0.00000 0.00000 0.00000 0.00000 2.07032 A73 2.07625 0.00000 0.00000 0.00000 0.00000 2.07626 A74 2.13661 -0.00000 0.00000 -0.00000 -0.00000 2.13661 A75 2.06268 -0.00000 0.00000 0.00000 0.00000 2.06268 A76 2.10028 0.00000 0.00000 0.00000 0.00000 2.10028 A77 2.12022 0.00000 0.00000 -0.00000 -0.00000 2.12022 A78 2.08244 -0.00000 0.00000 -0.00000 -0.00000 2.08244 A79 2.11981 0.00000 0.00000 -0.00000 -0.00000 2.11981 A80 2.08094 0.00000 0.00000 0.00000 0.00000 2.08094 A81 2.08299 -0.00000 0.00000 -0.00000 -0.00000 2.08299 A82 2.05295 0.00000 0.00000 0.00000 0.00000 2.05295 A83 2.14724 0.00000 0.00000 0.00000 0.00000 2.14724 A84 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 A85 3.14243 0.00000 0.00000 0.00000 0.00000 3.14243 D1 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D2 3.11764 -0.00000 0.00000 -0.00000 -0.00000 3.11764 D3 0.00680 0.00000 0.00000 0.00000 0.00000 0.00680 D4 -3.11241 0.00000 0.00000 -0.00000 -0.00000 -3.11241 D5 1.26821 0.00000 0.00000 0.00000 0.00000 1.26821 D6 -0.83759 -0.00000 0.00000 0.00000 0.00000 -0.83759 D7 -2.93621 0.00000 0.00000 0.00000 0.00000 -2.93621 D8 0.00279 -0.00000 0.00000 -0.00000 -0.00000 0.00279 D9 3.11014 -0.00000 0.00000 0.00000 0.00000 3.11014 D10 -0.00386 0.00000 0.00000 0.00000 0.00000 -0.00386 D11 -3.13549 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D103 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D104 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D105 -0.01260 0.00000 0.00000 0.00000 0.00000 -0.01260 D106 3.12606 0.00000 0.00000 0.00000 0.00000 3.12607 D107 -3.13848 0.00000 0.00000 -0.00000 -0.00000 -3.13848 D108 0.00019 0.00000 0.00000 -0.00000 -0.00000 0.00019 D109 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D110 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D111 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D112 -3.14090 -0.00000 0.00000 -0.00000 -0.00000 -3.14090 D113 -3.14117 -0.00000 0.00000 -0.00000 -0.00000 -3.14117 D114 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D115 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D116 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D117 0.00007 -0.00000 0.00000 -0.00000 -0.00000 0.00007 D118 -3.14079 -0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D120 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D121 3.13842 0.00000 0.00000 0.00000 0.00000 3.13842 D122 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D123 -0.00389 -0.00000 0.00000 0.00000 0.00000 -0.00389 D124 3.14058 -0.00000 0.00000 -0.00000 -0.00000 3.14058 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 0.000017 0.000004 NO Predicted change in Energy=-6.882937D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963929 7.975238 6.692539 2 9 0 -2.001261 10.812196 2.800646 3 9 0 2.380786 9.369806 -0.041612 4 8 0 1.081695 8.427958 4.472778 5 7 0 1.113063 11.199952 5.092888 6 7 0 2.115473 10.928008 5.952833 7 7 0 2.702498 12.609289 4.559573 8 7 0 -0.488441 7.381191 6.490049 9 7 0 3.763519 4.213862 11.973990 10 6 0 3.041953 11.797875 5.593181 11 6 0 1.480435 12.199211 4.271076 12 6 0 -0.110828 10.433502 5.113687 13 6 0 -0.055747 9.193712 4.181044 14 6 0 -1.351871 8.340596 4.376923 15 6 0 -1.362352 7.116078 3.454842 16 6 0 -1.474213 7.892844 5.806632 17 6 0 -2.183560 7.277739 8.049045 18 6 0 -0.863940 7.032999 7.768805 19 6 0 2.979739 4.694530 11.262891 20 6 0 0.123598 6.439556 8.679949 21 6 0 -0.114777 6.363642 10.059694 22 6 0 0.815689 5.790152 10.909668 23 6 0 2.015253 5.284742 10.389202 24 6 0 2.268881 5.362441 9.013684 25 6 0 1.328768 5.935273 8.172203 26 6 0 0.065413 9.648017 2.731832 27 6 0 1.181925 9.294126 1.974003 28 6 0 1.294463 9.726218 0.661786 29 6 0 0.328215 10.510798 0.052513 30 6 0 -0.790364 10.871019 0.796337 31 6 0 -0.900857 10.438656 2.107409 32 1 0 3.995474 11.851805 6.101322 33 1 0 0.834203 12.593222 3.499010 34 1 0 0.907116 7.988423 5.327388 35 1 0 -2.211777 8.973385 4.140056 36 1 0 -2.733603 7.070144 8.955699 37 1 0 -1.028484 6.771438 10.479520 38 1 0 0.624272 5.738256 11.976019 39 1 0 3.197564 4.971637 8.611801 40 1 0 1.519914 5.989511 7.106331 41 1 0 1.956951 8.682328 2.418510 42 1 0 0.450731 10.829922 -0.976327 43 1 0 -1.578966 11.482781 0.372260 44 1 0 -0.940220 11.085500 4.834443 45 1 0 -0.254944 10.108843 6.145722 46 1 0 -0.479323 6.499206 3.636944 47 1 0 -2.254902 6.511471 3.634829 48 1 0 -1.362593 7.423915 2.406347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911405 0.000000 3 F 8.709742 5.418604 0.000000 4 O 4.636741 4.240900 4.791079 0.000000 5 N 5.438707 3.886354 5.596396 2.840682 0.000000 6 N 5.921684 5.186251 6.199335 3.083750 1.348438 7 N 7.624459 5.333734 5.636369 4.485317 2.190196 8 N 2.553808 5.260430 7.406055 2.762323 4.370333 9 N 9.343459 12.685462 13.148019 9.012157 10.157753 10 C 7.203594 5.848404 6.171187 4.056385 2.080486 11 C 6.592253 4.025938 5.235976 3.797634 1.344936 12 C 4.083629 3.011197 5.823804 2.419728 1.444226 13 C 4.031105 2.882710 4.878374 1.401878 2.494510 14 C 2.845048 3.002527 5.874986 2.437019 3.842451 15 C 3.712935 3.807555 5.596031 2.954756 5.048654 16 C 1.735187 4.223310 7.158519 2.932265 4.259155 17 C 1.713355 6.330190 9.522013 4.977406 5.915263 18 C 2.540889 6.344953 8.774482 4.073720 5.332220 19 C 8.184030 11.569175 12.247806 7.977888 9.158272 20 C 3.980067 7.628972 9.473484 4.750998 6.042137 21 C 4.696023 8.720220 10.830570 6.075078 7.040359 22 C 6.069949 9.945470 11.627296 6.961490 7.949170 23 C 6.759906 10.211332 11.208178 6.764274 7.990907 24 C 6.292592 9.302461 9.903024 5.605946 7.126366 25 C 4.977761 7.982925 8.964905 4.467692 6.102914 26 C 5.259497 2.373014 3.623582 2.356324 3.013413 27 C 6.418112 3.622230 2.346423 2.646540 3.655730 28 C 7.587478 4.076257 1.342347 4.031676 4.673271 29 C 7.833085 3.615181 2.350270 4.944158 5.147455 30 C 6.919186 2.342432 3.607214 4.794723 4.710794 31 C 5.598939 1.353145 4.065700 3.683530 3.680833 32 H 7.988153 6.923588 6.819323 4.781735 3.122521 33 H 6.778658 3.420471 5.031733 4.284729 2.135277 34 H 4.104729 4.776692 5.736383 0.976743 3.226659 35 H 2.842042 2.284636 6.223756 3.354870 4.113400 36 H 2.448293 7.240439 10.601747 6.041253 6.839113 37 H 4.419989 8.731502 11.360848 6.578592 7.294777 38 H 6.767158 10.808597 12.676630 7.983881 8.800372 39 H 7.118229 9.742148 9.741282 5.792631 7.451161 40 H 4.921299 7.361786 7.953653 3.615752 5.600731 41 H 6.556094 4.511077 2.589298 2.247398 3.768671 42 H 8.866828 4.503122 2.594368 5.988346 6.116451 43 H 7.359818 2.554423 4.507282 5.764140 5.441631 44 H 4.149898 2.310158 6.143989 3.358791 2.072647 45 H 3.491401 3.838471 6.765822 2.722264 2.042161 46 H 4.205782 4.649471 5.472874 2.618297 5.172280 47 H 3.463369 4.388215 6.570838 3.938014 5.954073 48 H 4.608653 3.470421 4.877692 3.354516 5.254031 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432706 6.421981 0.000000 9 N 9.167887 11.250891 7.627893 0.000000 10 C 1.320751 1.357191 5.724959 9.937436 0.000000 11 C 2.201712 1.320922 5.658059 11.327540 2.085035 12 C 2.430045 3.599430 3.369505 10.037841 3.468639 13 C 3.295636 4.406514 2.967147 10.005784 4.286204 14 C 4.604419 5.890077 2.476140 10.045525 5.721692 15 C 5.732891 6.922341 3.169620 10.357282 6.774188 16 C 4.703132 6.422222 1.304069 8.888479 5.974160 17 C 6.016665 8.029657 2.305341 7.756307 7.332727 18 C 5.229317 7.356199 1.377481 6.858899 6.534017 19 C 8.234072 10.375681 6.482781 1.162331 9.088839 20 C 5.617022 7.854542 2.461083 5.390125 6.837874 21 C 6.532516 8.786153 3.730602 4.829831 7.710096 22 C 7.256530 9.507071 4.874956 3.508159 8.325505 23 C 7.178988 9.386473 5.085958 2.591288 8.153332 24 C 6.353572 8.517272 4.248165 3.509500 7.328867 25 C 5.520137 7.712375 2.867502 4.831652 6.629967 26 C 4.026905 4.366232 4.423737 11.341230 4.654997 27 C 4.401383 4.470751 5.181131 11.509712 4.777752 28 C 5.487580 5.048505 6.530433 12.823739 5.627090 29 C 6.179169 5.509489 7.204390 13.913099 6.302375 30 C 5.919171 5.420665 6.684939 13.783886 6.209302 31 C 4.911721 4.869181 5.359638 12.563992 5.435424 32 H 2.099964 2.150013 6.343736 9.637438 1.081812 33 H 3.230455 2.148390 6.153127 12.272728 3.145201 34 H 3.239208 5.016507 1.915226 8.159881 4.374940 35 H 5.082500 6.127470 3.320759 10.942018 6.139300 36 H 6.885773 8.919599 3.349169 7.712395 8.186270 37 H 6.903075 9.112986 4.071772 5.633643 8.106161 38 H 8.089251 10.321521 5.833801 3.489793 9.127146 39 H 6.612064 8.660218 4.888191 3.492684 7.465508 40 H 5.106272 7.190685 2.519934 5.646308 6.192199 41 H 4.190424 4.534425 4.924463 10.702247 4.578471 42 H 7.127008 6.235606 8.277836 14.915010 7.128099 43 H 6.715612 6.093730 7.445780 14.696240 6.979269 44 H 3.257739 3.958141 4.082529 10.968943 4.115929 45 H 2.515375 4.185040 2.759197 9.212359 3.745352 46 H 5.631216 6.950420 2.986334 9.629685 6.655985 47 H 6.631676 7.912923 3.468297 10.537647 7.735495 48 H 6.078912 6.931771 4.176433 11.319066 6.977640 11 12 13 14 15 11 C 0.000000 12 C 2.521872 0.000000 13 C 3.376534 1.552397 0.000000 14 C 4.787700 2.542295 1.564006 0.000000 15 C 5.880979 3.914509 2.559521 1.532902 0.000000 16 C 5.443590 2.965457 2.519294 1.503169 2.479273 17 C 7.205469 4.782403 4.812480 3.912269 4.669820 18 C 6.664829 4.379526 4.265429 3.667799 4.343454 19 C 10.365984 8.961034 8.922408 8.914774 9.256527 20 C 7.379214 5.359551 5.278038 4.930212 5.474255 21 C 8.372972 6.405214 6.524669 6.142689 6.763629 22 C 9.251423 7.484152 7.590652 7.340289 7.878856 23 C 9.248101 7.672093 7.623011 7.538120 7.927632 24 C 8.357954 6.825587 6.590670 6.593845 6.867446 25 C 7.380970 5.626813 5.335134 5.232165 5.557870 26 C 3.298507 2.514215 1.523577 2.534634 2.995325 27 C 3.715531 3.581480 2.532380 3.619858 3.661984 28 C 4.379184 4.721707 3.806811 4.767104 4.655391 29 C 4.687709 5.080768 4.350507 5.121815 5.094898 30 C 4.358260 4.392346 3.848281 4.420286 4.636206 31 C 3.667636 3.108356 2.562043 3.123454 3.614980 32 H 3.129842 4.455190 5.212035 6.625423 7.624779 33 H 1.081178 2.857386 3.579644 4.861530 5.901348 34 H 4.378952 2.657121 1.921960 2.475971 3.068860 35 H 4.904645 2.737496 2.167646 1.093602 2.154212 36 H 8.124724 5.740400 5.871779 4.948578 5.669380 37 H 8.619755 6.560867 6.817949 6.309400 7.041048 38 H 10.091734 8.347294 8.553609 8.271854 8.857512 39 H 8.603967 7.281087 6.931201 7.069755 7.210110 40 H 6.826464 5.136050 4.615941 4.606997 4.786437 41 H 4.003440 3.821819 2.723783 3.860112 3.813777 42 H 5.520007 6.128684 5.434352 6.172796 6.059304 43 H 5.007391 5.073218 4.697539 5.095314 5.349517 44 H 2.723473 1.091316 2.188170 2.813055 4.223483 45 H 3.300829 1.091452 2.176489 2.731043 4.174186 46 H 6.060761 4.218441 2.781335 2.167862 1.092443 47 H 6.834320 4.708121 3.511275 2.170683 1.092973 48 H 5.862036 4.237242 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735482 6.607681 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719647 3.026243 2.501491 3.716134 1.402242 22 C 5.975445 4.403587 3.772379 2.451177 2.423296 23 C 6.322857 5.203691 4.267626 1.428957 2.798839 24 C 5.540656 4.941976 3.762320 2.451604 2.423591 25 C 4.157489 3.762158 2.485095 3.717190 1.401621 26 C 3.860761 6.240901 5.750922 10.286365 6.758528 27 C 4.869056 7.231766 6.548129 10.520070 7.364669 28 C 6.123420 8.524277 7.900750 11.855020 8.744371 29 C 6.573607 8.983663 8.547366 12.904733 9.541987 30 C 5.868580 8.213064 7.959342 12.724443 9.089804 31 C 4.527047 6.851260 6.606911 11.483766 7.761482 32 H 6.758527 7.930710 7.043812 8.882573 7.136749 33 H 5.722539 7.619978 7.213246 11.281424 8.075561 34 H 2.430955 4.179087 3.163857 7.097584 3.775255 35 H 2.118737 4.261010 4.330079 9.797716 5.699552 36 H 3.489918 1.080586 2.214891 6.603708 2.938925 37 H 4.826190 2.738203 2.728272 4.581820 2.162382 38 H 6.863471 5.067057 4.646696 2.673227 3.406842 39 H 6.182874 5.881437 4.632027 2.674419 3.407154 40 H 3.778451 4.032860 2.685237 4.591847 2.151397 41 H 4.886261 7.128788 6.269240 9.755599 6.899046 42 H 7.638087 10.050613 9.624049 13.922550 10.612540 43 H 6.513910 8.773878 8.661449 13.618664 9.866638 44 H 3.379846 5.136010 5.003905 9.876009 6.124086 45 H 2.551912 3.918845 3.530736 8.121785 4.475408 46 H 2.763979 4.793451 4.183914 8.566040 5.079269 47 H 2.689683 4.480799 4.392781 9.428154 5.578142 48 H 3.434282 5.703980 5.399762 10.234440 6.521948 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426821 1.400862 0.000000 25 C 2.414528 2.788911 2.410298 1.385655 0.000000 26 C 8.032257 9.073204 9.026369 7.917265 6.706576 27 C 8.697562 9.605107 9.358695 8.136137 7.051322 28 C 10.080355 10.988218 10.717690 9.473449 8.413015 29 C 10.841532 11.849048 11.704908 10.515433 9.373681 30 C 10.323887 11.431277 11.449936 10.355105 9.124457 31 C 8.970090 10.101232 10.181091 9.138481 7.876130 32 H 7.917248 8.365098 8.089098 7.319482 6.812138 33 H 9.096747 10.059819 10.113530 9.206200 8.149332 34 H 5.106750 6.000217 5.844639 4.726410 3.533580 35 H 6.800756 8.070079 8.397958 7.541051 6.166344 36 H 2.928515 4.248982 5.272023 5.286252 4.290065 37 H 1.085087 2.132821 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158354 3.409018 3.873519 39 H 3.873716 3.409324 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394009 2.142933 1.084233 41 H 8.249610 9.042507 8.664810 7.390214 6.406709 42 H 11.918944 12.915470 12.742527 11.532533 10.412691 43 H 11.054222 12.213819 12.315568 11.266707 10.003443 44 H 7.090879 8.248170 8.557977 7.779318 6.543225 45 H 5.418982 6.518630 6.814167 6.092883 4.902393 46 H 6.434515 7.421073 7.300056 6.144443 4.914853 47 H 6.773542 7.929194 8.084593 7.121584 5.810547 48 H 7.826554 8.928637 8.928150 7.816276 6.534874 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395957 2.380279 2.723385 2.395500 1.384939 32 H 5.626323 5.611821 6.434448 7.199664 7.211730 33 H 3.139081 3.651108 4.059728 4.058430 3.592999 34 H 3.193686 3.609097 4.993778 5.875526 5.632160 35 H 2.761126 4.038796 4.995883 5.052049 4.099010 36 H 7.294960 8.307921 9.595262 10.023949 9.208584 37 H 8.336545 9.142959 10.512599 11.160014 10.517952 38 H 10.052539 10.629935 12.015194 12.846587 12.382720 39 H 8.139590 8.173560 9.456774 10.591358 10.572973 40 H 5.885277 6.113552 7.452918 8.462773 8.305573 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411440 3.870182 3.380227 2.164331 1.084429 44 H 2.738362 3.986808 4.924685 4.980568 4.046573 45 H 3.459715 4.486824 5.711446 6.134234 5.429871 46 H 3.321291 3.651945 4.734078 5.439957 5.222887 47 H 4.004646 4.723695 5.636629 5.958196 5.404403 48 H 2.663038 3.187347 3.924798 4.234172 3.847350 31 32 33 34 35 31 C 0.000000 32 H 6.474750 0.000000 33 H 3.096633 4.161173 0.000000 34 H 4.431781 5.006260 4.955044 0.000000 35 H 2.827930 7.117712 4.774113 3.479570 0.000000 36 H 7.848880 8.734542 8.544535 5.221371 5.204330 37 H 9.140953 8.379672 9.278485 5.636672 6.814511 38 H 11.036723 9.124283 10.903867 7.024781 8.939326 39 H 9.433582 7.367216 9.477060 5.013433 8.079076 40 H 7.116478 6.442432 7.555923 2.745143 5.623861 41 H 3.368759 5.269181 4.209885 3.169422 4.519594 42 H 3.389588 7.981388 4.825444 6.929591 6.059130 43 H 2.135596 8.002044 4.102807 6.553201 4.570974 44 H 2.802975 5.152988 2.684247 3.639717 2.561262 45 H 4.102920 4.594120 3.789915 2.552692 3.023435 46 H 4.246933 7.399140 6.235496 2.645294 3.062039 47 H 4.425973 8.583120 6.822661 3.878725 2.513590 48 H 3.064512 7.871971 5.722024 3.742022 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306228 0.000000 38 H 4.708671 2.457352 0.000000 39 H 6.300853 4.958543 4.304358 0.000000 40 H 4.762388 4.299320 4.957738 2.473260 0.000000 41 H 8.205808 8.805920 10.089082 7.325654 5.423831 42 H 11.086977 12.243194 13.918278 11.567056 9.481672 43 H 9.720082 11.164967 13.133966 11.536909 9.226418 44 H 6.026945 7.105338 9.057747 8.292709 6.097774 45 H 4.824253 5.524351 7.339443 6.662751 4.587133 46 H 5.804904 6.869974 8.446132 6.371983 4.036506 47 H 5.371493 6.958555 8.857932 7.541269 5.154901 48 H 6.700660 8.106385 9.918049 8.081854 5.697035 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953018 2.522812 0.000000 44 H 4.472759 5.980394 4.525141 0.000000 45 H 4.562843 7.193157 6.080592 1.772827 0.000000 46 H 3.490850 6.395497 6.058333 4.762408 4.401567 47 H 4.892010 6.872571 5.984578 4.908076 4.821359 48 H 3.550087 5.131424 4.545187 4.413758 4.734834 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305668 0.0724291 0.0656209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9869433872 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= -0.000020 -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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1013. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 3614 3367. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1013. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2790 367. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 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 -0.000000083 0.000000013 -0.000000033 2 9 0.000000197 0.000000701 0.000000393 3 9 0.000000116 0.000000856 0.000000170 4 8 0.000000001 0.000000100 -0.000000078 5 7 0.000000042 -0.000000028 0.000000569 6 7 0.000000303 -0.000000254 0.000000469 7 7 0.000000365 -0.000000047 0.000000825 8 7 -0.000000120 -0.000000104 -0.000000311 9 7 -0.000000447 -0.000001486 -0.000000804 10 6 0.000000252 -0.000000248 0.000000565 11 6 0.000000385 0.000000118 0.000000701 12 6 0.000000296 0.000000063 0.000000313 13 6 0.000000106 0.000000362 0.000000152 14 6 -0.000000004 0.000000289 -0.000000042 15 6 -0.000000126 0.000000530 -0.000000251 16 6 -0.000000011 0.000000068 -0.000000155 17 6 -0.000000155 -0.000000207 -0.000000339 18 6 -0.000000208 -0.000000374 -0.000000128 19 6 -0.000000266 -0.000001378 -0.000000606 20 6 -0.000000218 -0.000000566 -0.000000362 21 6 -0.000000252 -0.000000794 -0.000000473 22 6 -0.000000282 -0.000001039 -0.000000510 23 6 -0.000000358 -0.000001047 -0.000000531 24 6 -0.000000328 -0.000000814 -0.000000675 25 6 -0.000000227 -0.000000599 -0.000000496 26 6 0.000000158 0.000000518 0.000000182 27 6 0.000000109 0.000000557 0.000000146 28 6 0.000000098 0.000000828 0.000000226 29 6 0.000000239 0.000001000 0.000000369 30 6 0.000000242 0.000000952 0.000000451 31 6 0.000000164 0.000000763 0.000000294 32 1 0.000000262 -0.000000434 0.000000642 33 1 0.000000341 0.000000352 0.000000752 34 1 -0.000000050 -0.000000038 -0.000000043 35 1 0.000000061 0.000000483 0.000000060 36 1 -0.000000114 -0.000000398 -0.000000296 37 1 -0.000000170 -0.000000806 -0.000000342 38 1 -0.000000281 -0.000001232 -0.000000501 39 1 -0.000000315 -0.000000849 -0.000000629 40 1 -0.000000240 -0.000000415 -0.000000465 41 1 0.000000030 0.000000435 0.000000057 42 1 0.000000253 0.000001187 0.000000435 43 1 0.000000286 0.000001114 0.000000538 44 1 0.000000226 0.000000224 0.000000447 45 1 0.000000097 -0.000000043 0.000000327 46 1 -0.000000148 0.000000420 -0.000000383 47 1 -0.000000157 0.000000554 -0.000000402 48 1 -0.000000067 0.000000711 -0.000000227 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001486 RMS 0.000000479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000110 RMS 0.000000027 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= 3.64D-12 DEPred=-6.88D-12 R=-5.29D-01 Trust test=-5.29D-01 RLast= 5.65D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 ITU= 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00208 0.00314 0.00342 0.00420 0.00693 Eigenvalues --- 0.00849 0.00956 0.01331 0.01483 0.01655 Eigenvalues --- 0.01805 0.01915 0.02037 0.02072 0.02078 Eigenvalues --- 0.02139 0.02150 0.02169 0.02184 0.02194 Eigenvalues --- 0.02203 0.02211 0.02219 0.02236 0.02242 Eigenvalues --- 0.02261 0.02269 0.02286 0.02295 0.02405 Eigenvalues --- 0.02449 0.02500 0.03199 0.04546 0.04780 Eigenvalues --- 0.04888 0.05064 0.05448 0.05546 0.05598 Eigenvalues --- 0.05845 0.05929 0.06537 0.06701 0.07449 Eigenvalues --- 0.07472 0.08510 0.08659 0.09840 0.12720 Eigenvalues --- 0.14921 0.15364 0.15819 0.15903 0.15961 Eigenvalues --- 0.15993 0.16001 0.16002 0.16010 0.16019 Eigenvalues --- 0.16028 0.16098 0.16137 0.16943 0.18126 Eigenvalues --- 0.19091 0.19489 0.20764 0.21668 0.22109 Eigenvalues --- 0.22191 0.22859 0.23070 0.23505 0.23795 Eigenvalues --- 0.24234 0.24562 0.24804 0.24900 0.25010 Eigenvalues --- 0.25114 0.25378 0.25755 0.26233 0.26706 Eigenvalues --- 0.27493 0.28591 0.29548 0.29970 0.30756 Eigenvalues --- 0.32719 0.33564 0.34462 0.34500 0.34552 Eigenvalues --- 0.34685 0.34731 0.34786 0.35066 0.35349 Eigenvalues --- 0.35419 0.35446 0.35482 0.35496 0.35556 Eigenvalues --- 0.35679 0.35915 0.35996 0.36440 0.37006 Eigenvalues --- 0.39749 0.40964 0.41539 0.42242 0.42531 Eigenvalues --- 0.42975 0.44035 0.45490 0.45689 0.46795 Eigenvalues --- 0.46915 0.46964 0.47452 0.47718 0.47839 Eigenvalues --- 0.48076 0.48761 0.49269 0.51544 0.51823 Eigenvalues --- 0.52971 0.54203 0.54352 0.56791 0.59576 Eigenvalues --- 0.62415 0.68012 1.26607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 184 183 182 181 180 179 178 177 176 175 RFO step: Lambda=-1.29173320D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08477189D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001331 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 0.00000 0.00000 0.00000 0.00000 3.27903 R2 3.23777 -0.00000 0.00000 -0.00000 -0.00000 3.23777 R3 2.55707 0.00000 0.00000 0.00000 0.00000 2.55707 R4 2.53667 0.00000 0.00000 0.00000 0.00000 2.53667 R5 2.64916 0.00000 0.00000 -0.00000 -0.00000 2.64916 R6 1.84578 0.00000 0.00000 0.00000 0.00000 1.84578 R7 2.54818 0.00000 0.00000 0.00000 0.00000 2.54818 R8 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R9 2.72919 -0.00000 0.00000 -0.00000 -0.00000 2.72919 R10 2.49586 -0.00000 0.00000 -0.00000 -0.00000 2.49586 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49618 -0.00000 0.00000 -0.00000 -0.00000 2.49618 R13 2.46433 -0.00000 0.00000 -0.00000 -0.00000 2.46433 R14 2.60306 0.00000 0.00000 0.00000 0.00000 2.60306 R15 2.19649 -0.00000 0.00000 -0.00000 -0.00000 2.19649 R16 2.04433 -0.00000 0.00000 -0.00000 -0.00000 2.04433 R17 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R18 2.93360 -0.00000 0.00000 -0.00000 -0.00000 2.93360 R19 2.06229 0.00000 0.00000 0.00000 0.00000 2.06229 R20 2.06255 0.00000 0.00000 0.00000 0.00000 2.06255 R21 2.95554 0.00000 0.00000 0.00000 0.00000 2.95554 R22 2.87914 0.00000 0.00000 0.00000 0.00000 2.87914 R23 2.89676 -0.00000 0.00000 -0.00000 -0.00000 2.89676 R24 2.84058 0.00000 0.00000 -0.00000 -0.00000 2.84058 R25 2.06661 0.00000 0.00000 -0.00000 -0.00000 2.06661 R26 2.06442 0.00000 0.00000 -0.00000 -0.00000 2.06442 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59095 -0.00000 0.00000 -0.00000 -0.00000 2.59094 R30 2.04201 -0.00000 0.00000 0.00000 0.00000 2.04201 R31 2.77577 -0.00000 0.00000 -0.00000 -0.00000 2.77577 R32 2.70034 0.00000 0.00000 0.00000 0.00000 2.70034 R33 2.64985 -0.00000 0.00000 -0.00000 -0.00000 2.64985 R34 2.64868 0.00000 0.00000 0.00000 0.00000 2.64868 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05052 -0.00000 0.00000 0.00000 0.00000 2.05052 R37 2.64918 0.00000 0.00000 -0.00000 -0.00000 2.64918 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64725 0.00000 0.00000 0.00000 0.00000 2.64725 R40 2.61851 0.00000 0.00000 -0.00000 -0.00000 2.61851 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 2.63625 -0.00000 0.00000 -0.00000 -0.00000 2.63625 R44 2.63798 0.00000 0.00000 0.00000 0.00000 2.63798 R45 2.61936 0.00000 0.00000 0.00000 0.00000 2.61936 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61876 -0.00000 0.00000 -0.00000 -0.00000 2.61876 R48 2.62818 0.00000 0.00000 0.00000 0.00000 2.62818 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61715 -0.00000 0.00000 -0.00000 -0.00000 2.61715 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56465 0.00000 0.00000 -0.00000 -0.00000 1.56465 A2 1.85758 -0.00000 0.00000 0.00000 0.00000 1.85758 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.11036 0.00000 0.00000 0.00000 0.00000 2.11036 A5 2.25826 -0.00000 0.00000 -0.00000 -0.00000 2.25826 A6 1.78747 -0.00000 0.00000 -0.00000 -0.00000 1.78747 A7 1.78454 0.00000 0.00000 -0.00000 -0.00000 1.78454 A8 1.96018 0.00000 0.00000 -0.00000 -0.00000 1.96018 A9 2.01053 0.00000 0.00000 0.00000 0.00000 2.01053 A10 2.12142 -0.00000 0.00000 -0.00000 -0.00000 2.12142 A11 2.15121 -0.00000 0.00000 -0.00000 -0.00000 2.15121 A12 1.92827 0.00000 0.00000 0.00000 0.00000 1.92827 A13 2.14580 -0.00000 0.00000 -0.00000 -0.00000 2.14580 A14 2.20906 -0.00000 0.00000 -0.00000 -0.00000 2.20906 A15 1.96613 0.00000 0.00000 0.00000 0.00000 1.96613 A16 1.90001 -0.00000 0.00000 -0.00000 -0.00000 1.90001 A17 1.85811 -0.00000 0.00000 0.00000 0.00000 1.85811 A18 1.92877 -0.00000 0.00000 -0.00000 -0.00000 1.92877 A19 1.91261 -0.00000 0.00000 0.00000 0.00000 1.91261 A20 1.89580 -0.00000 0.00000 -0.00000 -0.00000 1.89580 A21 1.91772 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000078 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-4.403234D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963929 7.975236 6.692538 2 9 0 -2.001262 10.812193 2.800645 3 9 0 2.380793 9.369815 -0.041608 4 8 0 1.081695 8.427955 4.472778 5 7 0 1.113059 11.199951 5.092891 6 7 0 2.115474 10.928002 5.952828 7 7 0 2.702487 12.609296 4.559579 8 7 0 -0.488442 7.381186 6.490046 9 7 0 3.763520 4.213864 11.973990 10 6 0 3.041950 11.797874 5.593178 11 6 0 1.480423 12.199217 4.271085 12 6 0 -0.110830 10.433497 5.113689 13 6 0 -0.055747 9.193709 4.181044 14 6 0 -1.351871 8.340591 4.376921 15 6 0 -1.362348 7.116074 3.454838 16 6 0 -1.474214 7.892839 5.806629 17 6 0 -2.183560 7.277740 8.049044 18 6 0 -0.863940 7.032997 7.768803 19 6 0 2.979740 4.694531 11.262891 20 6 0 0.123598 6.439555 8.679948 21 6 0 -0.114767 6.363664 10.059695 22 6 0 0.815699 5.790175 10.909670 23 6 0 2.015252 5.284743 10.389201 24 6 0 2.268870 5.362420 9.013680 25 6 0 1.328757 5.935251 8.172199 26 6 0 0.065415 9.648017 2.731833 27 6 0 1.181928 9.294130 1.974005 28 6 0 1.294468 9.726224 0.661789 29 6 0 0.328220 10.510803 0.052516 30 6 0 -0.790361 10.871021 0.796338 31 6 0 -0.900856 10.438656 2.107409 32 1 0 3.995473 11.851802 6.101313 33 1 0 0.834185 12.593234 3.499027 34 1 0 0.907117 7.988419 5.327388 35 1 0 -2.211777 8.973380 4.140052 36 1 0 -2.733602 7.070145 8.955699 37 1 0 -1.028465 6.771479 10.479523 38 1 0 0.624291 5.738297 11.976024 39 1 0 3.197546 4.971598 8.611795 40 1 0 1.519895 5.989471 7.106324 41 1 0 1.956955 8.682332 2.418512 42 1 0 0.450738 10.829930 -0.976323 43 1 0 -1.578964 11.482782 0.372261 44 1 0 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6.330188 9.522013 4.977405 5.915258 18 C 2.540889 6.344952 8.774482 4.073719 5.332217 19 C 8.184030 11.569173 12.247804 7.977886 9.158269 20 C 3.980067 7.628970 9.473483 4.750996 6.042134 21 C 4.696024 8.720211 10.830563 6.075069 7.040339 22 C 6.069950 9.945462 11.627288 6.961482 7.949152 23 C 6.759905 10.211330 11.208176 6.764272 7.990904 24 C 6.292591 9.302465 9.903029 5.605951 7.126378 25 C 4.977760 7.982930 8.964911 4.467698 6.102928 26 C 5.259496 2.373014 3.623582 2.356324 3.013412 27 C 6.418113 3.622230 2.346423 2.646539 3.655729 28 C 7.587479 4.076257 1.342347 4.031676 4.673270 29 C 7.833086 3.615181 2.350270 4.944157 5.147453 30 C 6.919186 2.342432 3.607214 4.794723 4.710793 31 C 5.598939 1.353145 4.065700 3.683530 3.680832 32 H 7.988153 6.923585 6.819306 4.781732 3.122521 33 H 6.778650 3.420469 5.031751 4.284741 2.135278 34 H 4.104729 4.776693 5.736383 0.976743 3.226661 35 H 2.842043 2.284636 6.223756 3.354870 4.113399 36 H 2.448293 7.240437 10.601748 6.041252 6.839107 37 H 4.419990 8.731487 11.360836 6.578577 7.294744 38 H 6.767159 10.808585 12.676620 7.983870 8.800345 39 H 7.118228 9.742157 9.741293 5.792641 7.451185 40 H 4.921297 7.361798 7.953666 3.615770 5.600762 41 H 6.556095 4.511077 2.589298 2.247397 3.768670 42 H 8.866829 4.503122 2.594367 5.988346 6.116449 43 H 7.359817 2.554423 4.507282 5.764140 5.441629 44 H 4.149892 2.310159 6.143989 3.358791 2.072646 45 H 3.491397 3.838473 6.765822 2.722265 2.042161 46 H 4.205786 4.649471 5.472876 2.618294 5.172280 47 H 3.463375 4.388216 6.570840 3.938013 5.954073 48 H 4.608656 3.470422 4.877695 3.354515 5.254031 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432707 6.421984 0.000000 9 N 9.167884 11.250892 7.627892 0.000000 10 C 1.320751 1.357191 5.724961 9.937436 0.000000 11 C 2.201712 1.320922 5.658060 11.327539 2.085035 12 C 2.430045 3.599429 3.369504 10.037836 3.468639 13 C 3.295632 4.406515 2.967146 10.005781 4.286201 14 C 4.604418 5.890078 2.476140 10.045524 5.721691 15 C 5.732887 6.922343 3.169619 10.357282 6.774186 16 C 4.703133 6.422223 1.304069 8.888479 5.974162 17 C 6.016663 8.029652 2.305341 7.756307 7.332725 18 C 5.229316 7.356197 1.377481 6.858899 6.534017 19 C 8.234069 10.375682 6.482780 1.162331 9.088839 20 C 5.617020 7.854541 2.461083 5.390125 6.837873 21 C 6.532498 8.786133 3.730600 4.829831 7.710077 22 C 7.256513 9.507053 4.874954 3.508159 8.325487 23 C 7.178985 9.386473 5.085958 2.591288 8.153332 24 C 6.353586 8.517292 4.248166 3.509500 7.328885 25 C 5.520154 7.712395 2.867504 4.831652 6.629987 26 C 4.026899 4.366232 4.423737 11.341228 4.654991 27 C 4.401372 4.470751 5.181131 11.509709 4.777743 28 C 5.487569 5.048503 6.530433 12.823736 5.627079 29 C 6.179159 5.509485 7.204390 13.913096 6.302366 30 C 5.919165 5.420661 6.684939 13.783884 6.209294 31 C 4.911716 4.869178 5.359638 12.563990 5.435419 32 H 2.099964 2.150013 6.343739 9.637439 1.081812 33 H 3.230455 2.148390 6.153128 12.272727 3.145201 34 H 3.239206 5.016512 1.915226 8.159879 4.374941 35 H 5.082500 6.127469 3.320759 10.942017 6.139299 36 H 6.885771 8.919593 3.349169 7.712394 8.186268 37 H 6.903044 9.112950 4.071768 5.633644 8.106127 38 H 8.089225 10.321491 5.833798 3.489793 9.127117 39 H 6.612090 8.660253 4.888194 3.492684 7.465541 40 H 5.106306 7.190725 2.519937 5.646308 6.192238 41 H 4.190411 4.534427 4.924463 10.702244 4.578462 42 H 7.126998 6.235602 8.277836 14.915008 7.128088 43 H 6.715607 6.093725 7.445779 14.696238 6.979262 44 H 3.257741 3.958139 4.082527 10.968938 4.115929 45 H 2.515380 4.185040 2.759196 9.212354 3.745354 46 H 5.631211 6.950423 2.986333 9.629685 6.655982 47 H 6.631673 7.912925 3.468296 10.537647 7.735494 48 H 6.078908 6.931772 4.176432 11.319065 6.977637 11 12 13 14 15 11 C 0.000000 12 C 2.521871 0.000000 13 C 3.376538 1.552397 0.000000 14 C 4.787701 2.542295 1.564006 0.000000 15 C 5.880982 3.914509 2.559521 1.532902 0.000000 16 C 5.443590 2.965456 2.519293 1.503169 2.479273 17 C 7.205462 4.782397 4.812478 3.912269 4.669823 18 C 6.664826 4.379522 4.265427 3.667799 4.343455 19 C 10.365983 8.961029 8.922406 8.914774 9.256526 20 C 7.379211 5.359546 5.278035 4.930212 5.474256 21 C 8.372952 6.405197 6.524659 6.142687 6.763632 22 C 9.251405 7.484137 7.590644 7.340286 7.878859 23 C 9.248099 7.672088 7.623009 7.538119 7.927632 24 C 8.357969 6.825594 6.590674 6.593846 6.867442 25 C 7.380987 5.626821 5.335139 5.232166 5.557866 26 C 3.298510 2.514215 1.523577 2.534634 2.995326 27 C 3.715537 3.581480 2.532380 3.619859 3.661985 28 C 4.379189 4.721706 3.806811 4.767105 4.655393 29 C 4.687712 5.080768 4.350507 5.121816 5.094900 30 C 4.358261 4.392346 3.848281 4.420287 4.636207 31 C 3.667637 3.108357 2.562043 3.123455 3.614981 32 H 3.129842 4.455190 5.212032 6.625422 7.624775 33 H 1.081178 2.857385 3.579651 4.861533 5.901355 34 H 4.378958 2.657121 1.921961 2.475972 3.068859 35 H 4.904645 2.737497 2.167646 1.093602 2.154212 36 H 8.124715 5.740393 5.871777 4.948579 5.669384 37 H 8.619719 6.560839 6.817933 6.309395 7.041053 38 H 10.091706 8.347272 8.553597 8.271851 8.857517 39 H 8.603996 7.281102 6.931211 7.069757 7.210105 40 H 6.826499 5.136071 4.615956 4.607000 4.786430 41 H 4.003447 3.821817 2.723782 3.860113 3.813778 42 H 5.520009 6.128684 5.434352 6.172797 6.059307 43 H 5.007390 5.073219 4.697539 5.095315 5.349518 44 H 2.723469 1.091316 2.188169 2.813054 4.223482 45 H 3.300827 1.091453 2.176489 2.731044 4.174186 46 H 6.060766 4.218440 2.781334 2.167862 1.092443 47 H 6.834323 4.708121 3.511275 2.170684 1.092973 48 H 5.862040 4.237242 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735481 6.607681 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719645 3.026245 2.501490 3.716134 1.402242 22 C 5.975444 4.403588 3.772379 2.451178 2.423296 23 C 6.322856 5.203691 4.267625 1.428957 2.798838 24 C 5.540657 4.941974 3.762319 2.451604 2.423591 25 C 4.157490 3.762156 2.485095 3.717191 1.401621 26 C 3.860761 6.240899 5.750921 10.286362 6.758526 27 C 4.869057 7.231766 6.548128 10.520068 7.364667 28 C 6.123421 8.524276 7.900750 11.855017 8.744370 29 C 6.573608 8.983662 8.547366 12.904731 9.541986 30 C 5.868580 8.213063 7.959341 12.724441 9.089802 31 C 4.527047 6.851258 6.606910 11.483764 7.761480 32 H 6.758529 7.930709 7.043813 8.882574 7.136749 33 H 5.722539 7.619968 7.213242 11.281422 8.075558 34 H 2.430956 4.179086 3.163856 7.097581 3.775253 35 H 2.118737 4.261010 4.330079 9.797715 5.699552 36 H 3.489918 1.080586 2.214890 6.603707 2.938924 37 H 4.826187 2.738207 2.728271 4.581821 2.162382 38 H 6.863469 5.067059 4.646696 2.673227 3.406842 39 H 6.182875 5.881435 4.632026 2.674418 3.407154 40 H 3.778453 4.032857 2.685236 4.591847 2.151397 41 H 4.886262 7.128788 6.269240 9.755597 6.899045 42 H 7.638088 10.050613 9.624049 13.922547 10.612538 43 H 6.513910 8.773877 8.661448 13.618662 9.866636 44 H 3.379843 5.136003 5.003900 9.876003 6.124080 45 H 2.551911 3.918838 3.530730 8.121780 4.475402 46 H 2.763979 4.793454 4.183916 8.566040 5.079270 47 H 2.689683 4.480804 4.392783 9.428154 5.578144 48 H 3.434282 5.703983 5.399763 10.234440 6.521949 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426822 1.400862 0.000000 25 C 2.414528 2.788912 2.410298 1.385655 0.000000 26 C 8.032248 9.073196 9.026367 7.917269 6.706582 27 C 8.697554 9.605100 9.358693 8.136142 7.051328 28 C 10.080347 10.988211 10.717688 9.473454 8.413020 29 C 10.841524 11.849041 11.704907 10.515437 9.373686 30 C 10.323879 11.431269 11.449934 10.355109 9.124462 31 C 8.970081 10.101224 10.181089 9.138485 7.876135 32 H 7.917230 8.365081 8.089099 7.319503 6.812160 33 H 9.096726 10.059801 10.113529 9.206215 8.149348 34 H 5.106742 6.000209 5.844637 4.726414 3.533586 35 H 6.800753 8.070076 8.397957 7.541053 6.166345 36 H 2.928518 4.248984 5.272021 5.286248 4.290061 37 H 1.085087 2.132821 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158353 3.409018 3.873519 39 H 3.873716 3.409324 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394009 2.142933 1.084233 41 H 8.249602 9.042500 8.664808 7.390219 6.406715 42 H 11.918936 12.915462 12.742525 11.532538 10.412697 43 H 11.054213 12.213811 12.315566 11.266711 10.003448 44 H 7.090861 8.248154 8.557972 7.779324 6.543232 45 H 5.418963 6.518613 6.814162 6.092890 4.902402 46 H 6.434520 7.421077 7.300056 6.144439 4.914849 47 H 6.773550 7.929200 8.084593 7.121578 5.810540 48 H 7.826556 8.928639 8.928150 7.816273 6.534871 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395957 2.380279 2.723385 2.395500 1.384939 32 H 5.626316 5.611809 6.434434 7.199651 7.211720 33 H 3.139092 3.651124 4.059744 4.058442 3.593007 34 H 3.193686 3.609097 4.993778 5.875527 5.632160 35 H 2.761126 4.038796 4.995883 5.052049 4.099010 36 H 7.294959 8.307920 9.595262 10.023949 9.208583 37 H 8.336531 9.142945 10.512585 11.160001 10.517937 38 H 10.052527 10.629924 12.015182 12.846575 12.382708 39 H 8.139600 8.173570 9.456785 10.591368 10.572982 40 H 5.885290 6.113566 7.452931 8.462786 8.305584 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411440 3.870182 3.380227 2.164331 1.084430 44 H 2.738362 3.986807 4.924685 4.980568 4.046574 45 H 3.459716 4.486824 5.711446 6.134234 5.429872 46 H 3.321291 3.651946 4.734080 5.439958 5.222888 47 H 4.004647 4.723697 5.636631 5.958198 5.404404 48 H 2.663039 3.187349 3.924801 4.234174 3.847352 31 32 33 34 35 31 C 0.000000 32 H 6.474743 0.000000 33 H 3.096639 4.161173 0.000000 34 H 4.431781 5.006260 4.955052 0.000000 35 H 2.827929 7.117711 4.774112 3.479570 0.000000 36 H 7.848879 8.734542 8.544524 5.221370 5.204331 37 H 9.140939 8.379640 9.278450 5.636659 6.814506 38 H 11.036711 9.124255 10.903838 7.024770 8.939323 39 H 9.433592 7.367253 9.477089 5.013443 8.079079 40 H 7.116490 6.442473 7.555956 2.745160 5.623865 41 H 3.368759 5.269167 4.209902 3.169421 4.519594 42 H 3.389588 7.981373 4.825457 6.929591 6.059130 43 H 2.135596 8.002035 4.102811 6.553201 4.570974 44 H 2.802976 5.152988 2.684240 3.639716 2.561261 45 H 4.102921 4.594123 3.789912 2.552692 3.023436 46 H 4.246933 7.399135 6.235505 2.645293 3.062039 47 H 4.425974 8.583117 6.822667 3.878724 2.513591 48 H 3.064513 7.871965 5.722033 3.742022 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306238 0.000000 38 H 4.708676 2.457353 0.000000 39 H 6.300848 4.958543 4.304358 0.000000 40 H 4.762382 4.299319 4.957738 2.473261 0.000000 41 H 8.205808 8.805906 10.089071 7.325665 5.423846 42 H 11.086977 12.243181 13.918266 11.567066 9.481684 43 H 9.720081 11.164953 13.133954 11.536918 9.226429 44 H 6.026937 7.105310 9.057725 8.292722 6.097793 45 H 4.824246 5.524320 7.339420 6.662765 4.587156 46 H 5.804908 6.869980 8.446137 6.371976 4.036496 47 H 5.371499 6.958567 8.857942 7.541258 5.154886 48 H 6.700664 8.106389 9.918052 8.081850 5.697030 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953018 2.522812 0.000000 44 H 4.472757 5.980394 4.525142 0.000000 45 H 4.562842 7.193157 6.080593 1.772827 0.000000 46 H 3.490851 6.395498 6.058334 4.762406 4.401566 47 H 4.892011 6.872574 5.984579 4.908075 4.821359 48 H 3.550089 5.131427 4.545188 4.413757 4.734834 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305668 0.0724291 0.0656209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9870687713 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= 0.000016 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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1868. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 2745 2728. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1268. Iteration 1 A^-1*A deviation from orthogonality is 3.14D-15 for 2856 2396. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 A.U. after 3 cycles NFock= 3 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 -0.000000109 0.000000099 -0.000000218 2 9 0.000000235 0.000000693 0.000000409 3 9 0.000000132 0.000000839 0.000000162 4 8 -0.000000039 0.000000104 0.000000087 5 7 0.000000414 -0.000000011 0.000000538 6 7 0.000000089 -0.000000189 0.000000378 7 7 0.000000425 0.000000020 0.000000728 8 7 -0.000000226 -0.000000080 -0.000000179 9 7 -0.000000430 -0.000001502 -0.000000782 10 6 0.000000273 -0.000000326 0.000000727 11 6 0.000000179 0.000000077 0.000000683 12 6 0.000000119 0.000000154 0.000000394 13 6 0.000000029 0.000000208 0.000000088 14 6 -0.000000041 0.000000400 -0.000000024 15 6 -0.000000093 0.000000518 -0.000000292 16 6 0.000000103 0.000000041 -0.000000062 17 6 -0.000000129 -0.000000306 -0.000000162 18 6 -0.000000002 -0.000000297 -0.000000503 19 6 -0.000000350 -0.000001320 -0.000000666 20 6 -0.000000203 -0.000000597 -0.000000393 21 6 -0.000000214 -0.000000830 -0.000000370 22 6 -0.000000311 -0.000001057 -0.000000485 23 6 -0.000000312 -0.000001056 -0.000000649 24 6 -0.000000282 -0.000000821 -0.000000561 25 6 -0.000000254 -0.000000576 -0.000000481 26 6 0.000000103 0.000000546 0.000000200 27 6 0.000000043 0.000000597 0.000000186 28 6 0.000000174 0.000000790 0.000000254 29 6 0.000000189 0.000001019 0.000000350 30 6 0.000000210 0.000000977 0.000000440 31 6 0.000000249 0.000000679 0.000000401 32 1 0.000000304 -0.000000423 0.000000653 33 1 0.000000382 0.000000316 0.000000755 34 1 -0.000000019 0.000000015 -0.000000187 35 1 0.000000051 0.000000446 0.000000064 36 1 -0.000000193 -0.000000390 -0.000000260 37 1 -0.000000206 -0.000000831 -0.000000333 38 1 -0.000000296 -0.000001252 -0.000000513 39 1 -0.000000325 -0.000000820 -0.000000641 40 1 -0.000000225 -0.000000397 -0.000000440 41 1 0.000000042 0.000000426 0.000000025 42 1 0.000000247 0.000001192 0.000000416 43 1 0.000000296 0.000001113 0.000000530 44 1 0.000000234 0.000000218 0.000000479 45 1 0.000000144 -0.000000080 0.000000246 46 1 -0.000000174 0.000000404 -0.000000386 47 1 -0.000000155 0.000000565 -0.000000394 48 1 -0.000000074 0.000000705 -0.000000213 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001502 RMS 0.000000480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000116 RMS 0.000000031 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= -9.09D-12 DEPred=-4.40D-12 R= 2.07D+00 Trust test= 2.07D+00 RLast= 4.50D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 -1 0 0 -1 -1 -1 -1 ITU= 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00208 0.00314 0.00342 0.00420 0.00693 Eigenvalues --- 0.00849 0.00956 0.01331 0.01483 0.01655 Eigenvalues --- 0.01805 0.01915 0.02037 0.02072 0.02078 Eigenvalues --- 0.02139 0.02150 0.02169 0.02184 0.02194 Eigenvalues --- 0.02203 0.02211 0.02219 0.02236 0.02242 Eigenvalues --- 0.02261 0.02269 0.02286 0.02295 0.02405 Eigenvalues --- 0.02449 0.02500 0.03199 0.04546 0.04780 Eigenvalues --- 0.04888 0.05064 0.05448 0.05546 0.05598 Eigenvalues --- 0.05845 0.05929 0.06537 0.06701 0.07449 Eigenvalues --- 0.07472 0.08510 0.08659 0.09840 0.12720 Eigenvalues --- 0.14921 0.15364 0.15819 0.15903 0.15961 Eigenvalues --- 0.15993 0.16001 0.16002 0.16010 0.16019 Eigenvalues --- 0.16028 0.16098 0.16137 0.16943 0.18126 Eigenvalues --- 0.19091 0.19489 0.20764 0.21668 0.22109 Eigenvalues --- 0.22191 0.22859 0.23070 0.23505 0.23795 Eigenvalues --- 0.24234 0.24562 0.24804 0.24900 0.25010 Eigenvalues --- 0.25114 0.25378 0.25755 0.26233 0.26706 Eigenvalues --- 0.27493 0.28591 0.29548 0.29970 0.30756 Eigenvalues --- 0.32719 0.33564 0.34462 0.34500 0.34552 Eigenvalues --- 0.34685 0.34731 0.34786 0.35066 0.35349 Eigenvalues --- 0.35419 0.35446 0.35482 0.35496 0.35556 Eigenvalues --- 0.35679 0.35915 0.35996 0.36440 0.37006 Eigenvalues --- 0.39749 0.40964 0.41539 0.42242 0.42531 Eigenvalues --- 0.42975 0.44035 0.45490 0.45689 0.46795 Eigenvalues --- 0.46915 0.46964 0.47452 0.47718 0.47839 Eigenvalues --- 0.48076 0.48761 0.49269 0.51544 0.51823 Eigenvalues --- 0.52971 0.54203 0.54352 0.56791 0.59576 Eigenvalues --- 0.62415 0.68012 1.26607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 185 184 183 182 181 180 179 178 177 176 RFO step: Lambda=-1.67124623D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08477192D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001535 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 0.00000 0.00000 -0.00000 -0.00000 3.27903 R2 3.23777 0.00000 0.00000 0.00000 0.00000 3.23777 R3 2.55707 -0.00000 0.00000 -0.00000 -0.00000 2.55707 R4 2.53667 0.00000 0.00000 -0.00000 -0.00000 2.53667 R5 2.64916 -0.00000 0.00000 0.00000 0.00000 2.64916 R6 1.84578 -0.00000 0.00000 -0.00000 -0.00000 1.84578 R7 2.54818 -0.00000 0.00000 -0.00000 -0.00000 2.54818 R8 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R9 2.72919 0.00000 0.00000 0.00000 0.00000 2.72919 R10 2.49586 -0.00000 0.00000 0.00000 0.00000 2.49586 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49618 0.00000 0.00000 0.00000 0.00000 2.49618 R13 2.46433 -0.00000 0.00000 -0.00000 -0.00000 2.46433 R14 2.60306 -0.00000 0.00000 -0.00000 -0.00000 2.60306 R15 2.19649 -0.00000 0.00000 0.00000 0.00000 2.19649 R16 2.04433 0.00000 0.00000 0.00000 0.00000 2.04433 R17 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R18 2.93360 0.00000 0.00000 0.00000 0.00000 2.93360 R19 2.06229 -0.00000 0.00000 -0.00000 -0.00000 2.06229 R20 2.06255 -0.00000 0.00000 -0.00000 -0.00000 2.06255 R21 2.95554 -0.00000 0.00000 -0.00000 -0.00000 2.95554 R22 2.87914 -0.00000 0.00000 -0.00000 -0.00000 2.87914 R23 2.89676 0.00000 0.00000 0.00000 0.00000 2.89676 R24 2.84058 -0.00000 0.00000 0.00000 0.00000 2.84058 R25 2.06661 -0.00000 0.00000 -0.00000 -0.00000 2.06661 R26 2.06442 -0.00000 0.00000 -0.00000 -0.00000 2.06442 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06500 -0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59094 0.00000 0.00000 0.00000 0.00000 2.59095 R30 2.04201 0.00000 0.00000 0.00000 0.00000 2.04201 R31 2.77577 0.00000 0.00000 0.00000 0.00000 2.77577 R32 2.70034 0.00000 0.00000 -0.00000 -0.00000 2.70034 R33 2.64985 0.00000 0.00000 0.00000 0.00000 2.64985 R34 2.64868 -0.00000 0.00000 -0.00000 -0.00000 2.64868 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05052 0.00000 0.00000 -0.00000 -0.00000 2.05052 R37 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64725 -0.00000 0.00000 -0.00000 -0.00000 2.64725 R40 2.61851 0.00000 0.00000 0.00000 0.00000 2.61851 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 2.63625 -0.00000 0.00000 -0.00000 -0.00000 2.63625 R44 2.63798 -0.00000 0.00000 -0.00000 -0.00000 2.63798 R45 2.61936 0.00000 0.00000 -0.00000 -0.00000 2.61936 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61876 0.00000 0.00000 0.00000 0.00000 2.61876 R48 2.62818 0.00000 0.00000 -0.00000 -0.00000 2.62818 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61715 0.00000 0.00000 0.00000 0.00000 2.61715 R51 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56465 -0.00000 0.00000 -0.00000 -0.00000 1.56465 A2 1.85758 0.00000 0.00000 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-0.00000 0.01441 D103 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D104 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D105 -0.01260 0.00000 0.00000 0.00000 0.00000 -0.01260 D106 3.12606 0.00000 0.00000 0.00000 0.00000 3.12607 D107 -3.13848 0.00000 0.00000 -0.00000 -0.00000 -3.13848 D108 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D109 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D110 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D111 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D112 -3.14090 -0.00000 0.00000 -0.00000 -0.00000 -3.14090 D113 -3.14117 -0.00000 0.00000 -0.00000 -0.00000 -3.14117 D114 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D115 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D116 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D117 0.00007 -0.00000 0.00000 -0.00000 -0.00000 0.00007 D118 -3.14079 -0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D120 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D121 3.13842 0.00000 0.00000 0.00000 0.00000 3.13842 D122 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D123 -0.00389 -0.00000 0.00000 0.00000 0.00000 -0.00389 D124 3.14058 -0.00000 0.00000 -0.00000 -0.00000 3.14058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000089 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-5.569592D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963930 7.975236 6.692539 2 9 0 -2.001261 10.812197 2.800646 3 9 0 2.380785 9.369805 -0.041613 4 8 0 1.081694 8.427957 4.472778 5 7 0 1.113064 11.199952 5.092888 6 7 0 2.115473 10.928007 5.952834 7 7 0 2.702501 12.609286 4.559573 8 7 0 -0.488441 7.381192 6.490049 9 7 0 3.763520 4.213865 11.973991 10 6 0 3.041955 11.797872 5.593182 11 6 0 1.480437 12.199209 4.271076 12 6 0 -0.110827 10.433502 5.113686 13 6 0 -0.055747 9.193712 4.181044 14 6 0 -1.351872 8.340596 4.376923 15 6 0 -1.362353 7.116079 3.454842 16 6 0 -1.474214 7.892844 5.806632 17 6 0 -2.183561 7.277738 8.049044 18 6 0 -0.863940 7.032999 7.768805 19 6 0 2.979740 4.694532 11.262892 20 6 0 0.123598 6.439556 8.679949 21 6 0 -0.114779 6.363639 10.059693 22 6 0 0.815687 5.790149 10.909668 23 6 0 2.015253 5.284744 10.389202 24 6 0 2.268883 5.362446 9.013684 25 6 0 1.328770 5.935277 8.172204 26 6 0 0.065413 9.648017 2.731832 27 6 0 1.181924 9.294126 1.974002 28 6 0 1.294463 9.726218 0.661785 29 6 0 0.328215 10.510798 0.052513 30 6 0 -0.790364 10.871019 0.796337 31 6 0 -0.900857 10.438657 2.107409 32 1 0 3.995475 11.851801 6.101323 33 1 0 0.834206 12.593221 3.499010 34 1 0 0.907116 7.988423 5.327388 35 1 0 -2.211777 8.973386 4.140056 36 1 0 -2.733604 7.070142 8.955699 37 1 0 -1.028488 6.771432 10.479520 38 1 0 0.624270 5.738251 11.976018 39 1 0 3.197568 4.971645 8.611803 40 1 0 1.519917 5.989517 7.106332 41 1 0 1.956950 8.682327 2.418509 42 1 0 0.450731 10.829922 -0.976327 43 1 0 -1.578966 11.482781 0.372260 44 1 0 -0.940219 11.085501 4.834442 45 1 0 -0.254944 10.108844 6.145721 46 1 0 -0.479324 6.499206 3.636943 47 1 0 -2.254904 6.511472 3.634829 48 1 0 -1.362595 7.423916 2.406347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911406 0.000000 3 F 8.709742 5.418604 0.000000 4 O 4.636741 4.240900 4.791079 0.000000 5 N 5.438709 3.886354 5.596397 2.840682 0.000000 6 N 5.921685 5.186251 6.199336 3.083750 1.348438 7 N 7.624461 5.333735 5.636369 4.485316 2.190196 8 N 2.553808 5.260429 7.406055 2.762323 4.370332 9 N 9.343459 12.685462 13.148019 9.012157 10.157751 10 C 7.203595 5.848405 6.171188 4.056384 2.080486 11 C 6.592255 4.025940 5.235976 3.797633 1.344936 12 C 4.083631 3.011197 5.823804 2.419728 1.444226 13 C 4.031106 2.882710 4.878374 1.401878 2.494510 14 C 2.845047 3.002527 5.874986 2.437019 3.842451 15 C 3.712934 3.807554 5.596031 2.954757 5.048654 16 C 1.735187 4.223311 7.158519 2.932265 4.259155 17 C 1.713355 6.330191 9.522013 4.977406 5.915264 18 C 2.540889 6.344954 8.774482 4.073720 5.332220 19 C 8.184031 11.569175 12.247806 7.977888 9.158270 20 C 3.980067 7.628972 9.473484 4.750998 6.042137 21 C 4.696023 8.720221 10.830571 6.075079 7.040361 22 C 6.069949 9.945471 11.627296 6.961490 7.949171 23 C 6.759906 10.211333 11.208177 6.764274 7.990906 24 C 6.292592 9.302460 9.903023 5.605944 7.126362 25 C 4.977761 7.982925 8.964904 4.467690 6.102910 26 C 5.259497 2.373014 3.623582 2.356324 3.013414 27 C 6.418112 3.622230 2.346423 2.646540 3.655730 28 C 7.587479 4.076257 1.342347 4.031676 4.673272 29 C 7.833086 3.615181 2.350270 4.944157 5.147456 30 C 6.919187 2.342432 3.607214 4.794723 4.710795 31 C 5.598940 1.353145 4.065700 3.683530 3.680834 32 H 7.988154 6.923589 6.819325 4.781735 3.122521 33 H 6.778661 3.420472 5.031732 4.284728 2.135278 34 H 4.104730 4.776692 5.736383 0.976743 3.226658 35 H 2.842042 2.284636 6.223756 3.354870 4.113400 36 H 2.448293 7.240440 10.601747 6.041253 6.839115 37 H 4.419989 8.731504 11.360850 6.578593 7.294781 38 H 6.767158 10.808598 12.676632 7.983883 8.800374 39 H 7.118229 9.742146 9.741280 5.792629 7.451156 40 H 4.921299 7.361785 7.953651 3.615749 5.600724 41 H 6.556094 4.511077 2.589298 2.247398 3.768671 42 H 8.866828 4.503122 2.594368 5.988346 6.116452 43 H 7.359818 2.554423 4.507282 5.764140 5.441632 44 H 4.149901 2.310158 6.143989 3.358791 2.072647 45 H 3.491403 3.838470 6.765822 2.722264 2.042161 46 H 4.205781 4.649470 5.472873 2.618297 5.172280 47 H 3.463367 4.388215 6.570838 3.938015 5.954073 48 H 4.608652 3.470420 4.877692 3.354517 5.254031 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432704 6.421979 0.000000 9 N 9.167884 11.250887 7.627893 0.000000 10 C 1.320751 1.357191 5.724957 9.937432 0.000000 11 C 2.201712 1.320922 5.658057 11.327537 2.085035 12 C 2.430045 3.599430 3.369505 10.037841 3.468639 13 C 3.295636 4.406514 2.967147 10.005784 4.286204 14 C 4.604418 5.890077 2.476140 10.045526 5.721691 15 C 5.732891 6.922341 3.169620 10.357284 6.774188 16 C 4.703131 6.422221 1.304069 8.888479 5.974160 17 C 6.016665 8.029658 2.305341 7.756307 7.332727 18 C 5.229315 7.356198 1.377481 6.858899 6.534016 19 C 8.234069 10.375678 6.482781 1.162331 9.088835 20 C 5.617020 7.854541 2.461083 5.390125 6.837872 21 C 6.532517 8.786154 3.730603 4.829831 7.710096 22 C 7.256530 9.507071 4.874956 3.508159 8.325505 23 C 7.178985 9.386469 5.085958 2.591288 8.153329 24 C 6.353567 8.517266 4.248165 3.509501 7.328860 25 C 5.520132 7.712369 2.867502 4.831652 6.629961 26 C 4.026906 4.366233 4.423737 11.341230 4.654997 27 C 4.401384 4.470751 5.181131 11.509712 4.777752 28 C 5.487581 5.048505 6.530433 12.823739 5.627091 29 C 6.179170 5.509490 7.204390 13.913099 6.302377 30 C 5.919172 5.420667 6.684939 13.783886 6.209303 31 C 4.911721 4.869182 5.359638 12.563992 5.435425 32 H 2.099964 2.150013 6.343734 9.637433 1.081812 33 H 3.230455 2.148390 6.153126 12.272726 3.145201 34 H 3.239207 5.016505 1.915226 8.159881 4.374938 35 H 5.082500 6.127471 3.320759 10.942018 6.139299 36 H 6.885773 8.919601 3.349169 7.712395 8.186271 37 H 6.903078 9.112989 4.071772 5.633643 8.106164 38 H 8.089253 10.321523 5.833801 3.489793 9.127147 39 H 6.612057 8.660209 4.888191 3.492684 7.465498 40 H 5.106264 7.190677 2.519933 5.646308 6.192190 41 H 4.190424 4.534425 4.924462 10.702247 4.578471 42 H 7.127009 6.235608 8.277836 14.915010 7.128101 43 H 6.715613 6.093732 7.445779 14.696240 6.979271 44 H 3.257739 3.958141 4.082530 10.968944 4.115929 45 H 2.515375 4.185040 2.759197 9.212359 3.745352 46 H 5.631216 6.950420 2.986335 9.629688 6.655985 47 H 6.631675 7.912923 3.468297 10.537649 7.735495 48 H 6.078913 6.931771 4.176433 11.319068 6.977640 11 12 13 14 15 11 C 0.000000 12 C 2.521872 0.000000 13 C 3.376534 1.552397 0.000000 14 C 4.787700 2.542295 1.564006 0.000000 15 C 5.880979 3.914509 2.559521 1.532902 0.000000 16 C 5.443590 2.965458 2.519294 1.503169 2.479273 17 C 7.205470 4.782405 4.812481 3.912269 4.669819 18 C 6.664828 4.379527 4.265429 3.667799 4.343454 19 C 10.365982 8.961033 8.922409 8.914775 9.256528 20 C 7.379212 5.359551 5.278038 4.930212 5.474256 21 C 8.372974 6.405216 6.524670 6.142690 6.763629 22 C 9.251424 7.484154 7.590653 7.340289 7.878857 23 C 9.248099 7.672092 7.623011 7.538121 7.927633 24 C 8.357949 6.825585 6.590669 6.593846 6.867447 25 C 7.380965 5.626811 5.335133 5.232165 5.557872 26 C 3.298507 2.514215 1.523577 2.534634 2.995325 27 C 3.715530 3.581480 2.532380 3.619858 3.661984 28 C 4.379184 4.721707 3.806811 4.767104 4.655391 29 C 4.687710 5.080769 4.350507 5.121815 5.094897 30 C 4.358261 4.392346 3.848281 4.420286 4.636205 31 C 3.667637 3.108356 2.562043 3.123454 3.614980 32 H 3.129842 4.455190 5.212035 6.625423 7.624779 33 H 1.081178 2.857386 3.579644 4.861531 5.901348 34 H 4.378951 2.657121 1.921960 2.475972 3.068861 35 H 4.904646 2.737496 2.167646 1.093602 2.154212 36 H 8.124725 5.740401 5.871779 4.948578 5.669380 37 H 8.619758 6.560870 6.817951 6.309400 7.041047 38 H 10.091736 8.347296 8.553611 8.271855 8.857513 39 H 8.603960 7.281084 6.931200 7.069755 7.210112 40 H 6.826457 5.136046 4.615939 4.606997 4.786440 41 H 4.003439 3.821819 2.723783 3.860112 3.813777 42 H 5.520008 6.128684 5.434352 6.172796 6.059304 43 H 5.007393 5.073218 4.697539 5.095314 5.349517 44 H 2.723473 1.091316 2.188170 2.813056 4.223483 45 H 3.300829 1.091452 2.176489 2.731043 4.174186 46 H 6.060761 4.218441 2.781335 2.167862 1.092443 47 H 6.834320 4.708121 3.511275 2.170683 1.092973 48 H 5.862036 4.237242 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735482 6.607681 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719647 3.026243 2.501491 3.716134 1.402242 22 C 5.975445 4.403587 3.772379 2.451177 2.423296 23 C 6.322857 5.203691 4.267626 1.428957 2.798839 24 C 5.540656 4.941976 3.762320 2.451604 2.423591 25 C 4.157489 3.762158 2.485095 3.717191 1.401621 26 C 3.860761 6.240901 5.750922 10.286365 6.758528 27 C 4.869056 7.231766 6.548129 10.520070 7.364669 28 C 6.123420 8.524277 7.900750 11.855020 8.744371 29 C 6.573607 8.983663 8.547366 12.904733 9.541988 30 C 5.868580 8.213064 7.959342 12.724443 9.089804 31 C 4.527047 6.851260 6.606911 11.483766 7.761482 32 H 6.758526 7.930709 7.043810 8.882568 7.136746 33 H 5.722540 7.619979 7.213246 11.281422 8.075561 34 H 2.430955 4.179087 3.163857 7.097584 3.775255 35 H 2.118737 4.261010 4.330079 9.797716 5.699552 36 H 3.489918 1.080586 2.214891 6.603708 2.938925 37 H 4.826190 2.738202 2.728272 4.581820 2.162382 38 H 6.863471 5.067056 4.646696 2.673227 3.406842 39 H 6.182874 5.881438 4.632027 2.674419 3.407154 40 H 3.778451 4.032861 2.685237 4.591847 2.151397 41 H 4.886261 7.128788 6.269240 9.755600 6.899046 42 H 7.638087 10.050613 9.624049 13.922550 10.612540 43 H 6.513910 8.773878 8.661449 13.618664 9.866638 44 H 3.379847 5.136013 5.003907 9.876009 6.124087 45 H 2.551912 3.918847 3.530736 8.121785 4.475408 46 H 2.763979 4.793450 4.183915 8.566042 5.079269 47 H 2.689683 4.480797 4.392781 9.428155 5.578143 48 H 3.434282 5.703980 5.399762 10.234442 6.521949 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426821 1.400862 0.000000 25 C 2.414528 2.788911 2.410298 1.385655 0.000000 26 C 8.032258 9.073205 9.026369 7.917264 6.706575 27 C 8.697563 9.605108 9.358695 8.136136 7.051321 28 C 10.080356 10.988219 10.717690 9.473448 8.413013 29 C 10.841533 11.849049 11.704908 10.515432 9.373680 30 C 10.323888 11.431277 11.449936 10.355104 9.124456 31 C 8.970091 10.101233 10.181091 9.138480 7.876129 32 H 7.917248 8.365097 8.089093 7.319474 6.812131 33 H 9.096749 10.059820 10.113529 9.206196 8.149328 34 H 5.106751 6.000218 5.844639 4.726409 3.533578 35 H 6.800756 8.070079 8.397958 7.541051 6.166343 36 H 2.928514 4.248981 5.272023 5.286252 4.290065 37 H 1.085087 2.132821 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158354 3.409018 3.873519 39 H 3.873716 3.409324 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394009 2.142933 1.084233 41 H 8.249611 9.042508 8.664809 7.390213 6.406707 42 H 11.918945 12.915471 12.742527 11.532532 10.412690 43 H 11.054223 12.213820 12.315568 11.266706 10.003442 44 H 7.090881 8.248171 8.557977 7.779317 6.543224 45 H 5.418984 6.518632 6.814167 6.092882 4.902391 46 H 6.434516 7.421074 7.300057 6.144446 4.914856 47 H 6.773542 7.929194 8.084594 7.121586 5.810549 48 H 7.826554 8.928638 8.928152 7.816278 6.534875 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395956 2.380279 2.723385 2.395500 1.384939 32 H 5.626324 5.611822 6.434450 7.199666 7.211731 33 H 3.139081 3.651107 4.059727 4.058430 3.593000 34 H 3.193685 3.609096 4.993778 5.875526 5.632160 35 H 2.761126 4.038796 4.995883 5.052050 4.099011 36 H 7.294961 8.307921 9.595262 10.023949 9.208585 37 H 8.336547 9.142961 10.512600 11.160016 10.517953 38 H 10.052540 10.629937 12.015195 12.846588 12.382721 39 H 8.139588 8.173558 9.456773 10.591357 10.572971 40 H 5.885274 6.113550 7.452916 8.462771 8.305571 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411440 3.870182 3.380227 2.164331 1.084430 44 H 2.738362 3.986807 4.924685 4.980567 4.046573 45 H 3.459715 4.486825 5.711446 6.134234 5.429871 46 H 3.321291 3.651944 4.734078 5.439956 5.222886 47 H 4.004646 4.723695 5.636629 5.958196 5.404402 48 H 2.663038 3.187348 3.924798 4.234172 3.847350 31 32 33 34 35 31 C 0.000000 32 H 6.474751 0.000000 33 H 3.096634 4.161173 0.000000 34 H 4.431781 5.006259 4.955043 0.000000 35 H 2.827930 7.117712 4.774113 3.479570 0.000000 36 H 7.848881 8.734542 8.544538 5.221371 5.204330 37 H 9.140955 8.379675 9.278489 5.636673 6.814511 38 H 11.036724 9.124284 10.903869 7.024782 8.939327 39 H 9.433581 7.367205 9.477054 5.013432 8.079076 40 H 7.116476 6.442422 7.555917 2.745140 5.623861 41 H 3.368759 5.269181 4.209884 3.169421 4.519594 42 H 3.389588 7.981390 4.825445 6.929591 6.059130 43 H 2.135596 8.002046 4.102809 6.553201 4.570974 44 H 2.802975 5.152988 2.684247 3.639717 2.561262 45 H 4.102919 4.594119 3.789915 2.552692 3.023434 46 H 4.246932 7.399140 6.235495 2.645295 3.062039 47 H 4.425973 8.583119 6.822662 3.878725 2.513590 48 H 3.064511 7.871971 5.722024 3.742023 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306226 0.000000 38 H 4.708670 2.457352 0.000000 39 H 6.300853 4.958543 4.304358 0.000000 40 H 4.762389 4.299320 4.957738 2.473260 0.000000 41 H 8.205808 8.805921 10.089084 7.325652 5.423828 42 H 11.086978 12.243196 13.918279 11.567055 9.481670 43 H 9.720082 11.164969 13.133967 11.536908 9.226417 44 H 6.026948 7.105342 9.057750 8.292706 6.097771 45 H 4.824255 5.524355 7.339446 6.662748 4.587130 46 H 5.804903 6.869973 8.446132 6.371986 4.036510 47 H 5.371491 6.958553 8.857931 7.541272 5.154905 48 H 6.700659 8.106385 9.918050 8.081856 5.697038 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953017 2.522812 0.000000 44 H 4.472758 5.980393 4.525141 0.000000 45 H 4.562843 7.193157 6.080592 1.772827 0.000000 46 H 3.490850 6.395496 6.058332 4.762408 4.401567 47 H 4.892010 6.872571 5.984577 4.908076 4.821359 48 H 3.550088 5.131424 4.545186 4.413758 4.734834 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305668 0.0724291 0.0656208 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9869413851 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= -0.000017 -0.000003 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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1462. Iteration 1 A*A^-1 deviation from orthogonality is 3.32D-15 for 3280 3018. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1462. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3112 1481. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 A.U. after 3 cycles NFock= 3 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 -0.000000030 -0.000000004 -0.000000003 2 9 0.000000183 0.000000702 0.000000404 3 9 0.000000103 0.000000860 0.000000184 4 8 0.000000019 0.000000106 -0.000000093 5 7 0.000000002 -0.000000038 0.000000548 6 7 0.000000336 -0.000000299 0.000000524 7 7 0.000000322 -0.000000107 0.000000875 8 7 -0.000000020 -0.000000139 -0.000000306 9 7 -0.000000412 -0.000001508 -0.000000773 10 6 0.000000272 -0.000000166 0.000000488 11 6 0.000000473 0.000000194 0.000000681 12 6 0.000000264 0.000000050 0.000000298 13 6 0.000000114 0.000000328 0.000000165 14 6 0.000000012 0.000000285 -0.000000060 15 6 -0.000000131 0.000000533 -0.000000249 16 6 -0.000000124 0.000000117 -0.000000211 17 6 -0.000000172 -0.000000202 -0.000000344 18 6 -0.000000299 -0.000000363 -0.000000064 19 6 -0.000000437 -0.000001271 -0.000000762 20 6 -0.000000212 -0.000000568 -0.000000362 21 6 -0.000000233 -0.000000805 -0.000000421 22 6 -0.000000183 -0.000001078 -0.000000543 23 6 -0.000000319 -0.000001071 -0.000000502 24 6 -0.000000323 -0.000000841 -0.000000541 25 6 -0.000000197 -0.000000618 -0.000000483 26 6 0.000000147 0.000000520 0.000000204 27 6 0.000000144 0.000000552 0.000000113 28 6 0.000000092 0.000000842 0.000000205 29 6 0.000000241 0.000000992 0.000000390 30 6 0.000000262 0.000000948 0.000000431 31 6 0.000000140 0.000000785 0.000000271 32 1 0.000000243 -0.000000447 0.000000637 33 1 0.000000331 0.000000346 0.000000762 34 1 -0.000000061 -0.000000041 -0.000000032 35 1 0.000000053 0.000000491 0.000000062 36 1 -0.000000096 -0.000000389 -0.000000331 37 1 -0.000000164 -0.000000792 -0.000000344 38 1 -0.000000279 -0.000001211 -0.000000527 39 1 -0.000000342 -0.000000853 -0.000000636 40 1 -0.000000244 -0.000000426 -0.000000494 41 1 0.000000033 0.000000430 0.000000063 42 1 0.000000251 0.000001186 0.000000446 43 1 0.000000289 0.000001110 0.000000542 44 1 0.000000217 0.000000231 0.000000444 45 1 0.000000094 -0.000000059 0.000000351 46 1 -0.000000137 0.000000414 -0.000000380 47 1 -0.000000156 0.000000558 -0.000000399 48 1 -0.000000067 0.000000717 -0.000000230 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001508 RMS 0.000000481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000149 RMS 0.000000043 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= -1.64D-11 DEPred=-5.57D-12 R= 2.94D+00 Trust test= 2.94D+00 RLast= 4.99D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 -1 0 0 -1 -1 -1 ITU= -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00208 0.00314 0.00342 0.00420 0.00693 Eigenvalues --- 0.00849 0.00956 0.01331 0.01483 0.01655 Eigenvalues --- 0.01805 0.01915 0.02037 0.02072 0.02078 Eigenvalues --- 0.02139 0.02150 0.02169 0.02184 0.02194 Eigenvalues --- 0.02203 0.02211 0.02219 0.02236 0.02242 Eigenvalues --- 0.02261 0.02269 0.02286 0.02295 0.02405 Eigenvalues --- 0.02449 0.02500 0.03199 0.04546 0.04780 Eigenvalues --- 0.04888 0.05064 0.05448 0.05546 0.05598 Eigenvalues --- 0.05845 0.05929 0.06537 0.06701 0.07449 Eigenvalues --- 0.07472 0.08510 0.08659 0.09840 0.12720 Eigenvalues --- 0.14921 0.15364 0.15819 0.15903 0.15961 Eigenvalues --- 0.15993 0.16001 0.16002 0.16010 0.16019 Eigenvalues --- 0.16028 0.16098 0.16137 0.16943 0.18126 Eigenvalues --- 0.19091 0.19489 0.20764 0.21668 0.22109 Eigenvalues --- 0.22191 0.22859 0.23070 0.23505 0.23795 Eigenvalues --- 0.24234 0.24562 0.24804 0.24900 0.25010 Eigenvalues --- 0.25114 0.25378 0.25755 0.26233 0.26706 Eigenvalues --- 0.27493 0.28591 0.29548 0.29970 0.30756 Eigenvalues --- 0.32719 0.33564 0.34462 0.34500 0.34552 Eigenvalues --- 0.34685 0.34731 0.34786 0.35066 0.35349 Eigenvalues --- 0.35419 0.35446 0.35482 0.35496 0.35556 Eigenvalues --- 0.35679 0.35915 0.35996 0.36440 0.37006 Eigenvalues --- 0.39749 0.40964 0.41539 0.42242 0.42531 Eigenvalues --- 0.42975 0.44035 0.45490 0.45689 0.46795 Eigenvalues --- 0.46915 0.46964 0.47452 0.47718 0.47839 Eigenvalues --- 0.48076 0.48761 0.49269 0.51544 0.51823 Eigenvalues --- 0.52971 0.54203 0.54352 0.56791 0.59576 Eigenvalues --- 0.62415 0.68012 1.26607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 186 185 184 183 182 181 180 179 178 177 RFO step: Lambda=-4.01310237D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08477189D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002533 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 0.00000 0.00000 0.00000 0.00000 3.27903 R2 3.23777 -0.00000 0.00000 -0.00000 -0.00000 3.23777 R3 2.55707 0.00000 0.00000 0.00000 0.00000 2.55707 R4 2.53667 -0.00000 0.00000 0.00000 0.00000 2.53667 R5 2.64916 0.00000 0.00000 -0.00000 -0.00000 2.64916 R6 1.84578 0.00000 0.00000 0.00000 0.00000 1.84578 R7 2.54818 0.00000 0.00000 0.00000 0.00000 2.54818 R8 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R9 2.72919 -0.00000 0.00000 -0.00000 -0.00000 2.72919 R10 2.49586 0.00000 0.00000 -0.00000 -0.00000 2.49586 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49618 -0.00000 0.00000 -0.00000 -0.00000 2.49618 R13 2.46433 0.00000 0.00000 -0.00000 -0.00000 2.46433 R14 2.60306 0.00000 0.00000 0.00000 0.00000 2.60306 R15 2.19649 0.00000 0.00000 -0.00000 -0.00000 2.19649 R16 2.04433 -0.00000 0.00000 -0.00000 -0.00000 2.04433 R17 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R18 2.93360 0.00000 0.00000 -0.00000 -0.00000 2.93360 R19 2.06229 0.00000 0.00000 0.00000 0.00000 2.06229 R20 2.06255 0.00000 0.00000 0.00000 0.00000 2.06255 R21 2.95554 0.00000 0.00000 0.00000 0.00000 2.95554 R22 2.87914 0.00000 0.00000 0.00000 0.00000 2.87914 R23 2.89676 -0.00000 0.00000 -0.00000 -0.00000 2.89676 R24 2.84058 0.00000 0.00000 -0.00000 -0.00000 2.84058 R25 2.06661 0.00000 0.00000 -0.00000 -0.00000 2.06661 R26 2.06442 0.00000 0.00000 0.00000 0.00000 2.06442 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59095 -0.00000 0.00000 -0.00000 -0.00000 2.59094 R30 2.04201 -0.00000 0.00000 -0.00000 -0.00000 2.04201 R31 2.77577 0.00000 0.00000 -0.00000 -0.00000 2.77577 R32 2.70034 -0.00000 0.00000 -0.00000 -0.00000 2.70034 R33 2.64985 -0.00000 0.00000 -0.00000 -0.00000 2.64985 R34 2.64868 0.00000 0.00000 0.00000 0.00000 2.64868 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05052 -0.00000 0.00000 0.00000 0.00000 2.05052 R37 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64725 -0.00000 0.00000 0.00000 0.00000 2.64725 R40 2.61851 0.00000 0.00000 -0.00000 -0.00000 2.61851 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 2.63625 0.00000 0.00000 -0.00000 -0.00000 2.63625 R44 2.63798 0.00000 0.00000 0.00000 0.00000 2.63798 R45 2.61936 -0.00000 0.00000 0.00000 0.00000 2.61936 R46 2.04628 0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61876 -0.00000 0.00000 -0.00000 -0.00000 2.61876 R48 2.62818 -0.00000 0.00000 0.00000 0.00000 2.62818 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61715 -0.00000 0.00000 -0.00000 -0.00000 2.61715 R51 2.04927 -0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56465 0.00000 0.00000 0.00000 0.00000 1.56465 A2 1.85758 -0.00000 0.00000 0.00000 0.00000 1.85758 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.11036 0.00000 0.00000 0.00000 0.00000 2.11036 A5 2.25826 -0.00000 0.00000 -0.00000 -0.00000 2.25826 A6 1.78747 -0.00000 0.00000 -0.00000 -0.00000 1.78747 A7 1.78454 0.00000 0.00000 -0.00000 -0.00000 1.78454 A8 1.96018 -0.00000 0.00000 -0.00000 -0.00000 1.96018 A9 2.01053 0.00000 0.00000 0.00000 0.00000 2.01053 A10 2.12142 -0.00000 0.00000 -0.00000 -0.00000 2.12142 A11 2.15121 -0.00000 0.00000 -0.00000 -0.00000 2.15121 A12 1.92827 0.00000 0.00000 0.00000 0.00000 1.92827 A13 2.14580 -0.00000 0.00000 -0.00000 -0.00000 2.14580 A14 2.20906 -0.00000 0.00000 -0.00000 -0.00000 2.20906 A15 1.96613 0.00000 0.00000 0.00000 0.00000 1.96613 A16 1.90001 -0.00000 0.00000 -0.00000 -0.00000 1.90001 A17 1.85811 -0.00000 0.00000 0.00000 0.00000 1.85811 A18 1.92877 -0.00000 0.00000 -0.00000 -0.00000 1.92877 A19 1.91261 -0.00000 0.00000 0.00000 0.00000 1.91261 A20 1.89580 0.00000 0.00000 -0.00000 -0.00000 1.89580 A21 1.91772 0.00000 0.00000 0.00000 0.00000 1.91772 A22 1.92664 0.00000 0.00000 -0.00000 -0.00000 1.92664 A23 1.87161 -0.00000 0.00000 -0.00000 -0.00000 1.87161 A24 1.90814 -0.00000 0.00000 -0.00000 -0.00000 1.90814 A25 1.91361 0.00000 0.00000 -0.00000 -0.00000 1.91361 A26 1.92589 0.00000 0.00000 0.00000 0.00000 1.92589 A27 1.94557 0.00000 0.00000 -0.00000 -0.00000 1.94557 A28 1.92735 -0.00000 0.00000 -0.00000 -0.00000 1.92735 A29 1.88481 -0.00000 0.00000 -0.00000 -0.00000 1.88481 A30 1.91094 0.00000 0.00000 0.00000 0.00000 1.91094 A31 1.90346 -0.00000 0.00000 0.00000 0.00000 1.90346 A32 1.89059 0.00000 0.00000 0.00000 0.00000 1.89059 A33 1.92333 -0.00000 0.00000 -0.00000 -0.00000 1.92333 A34 1.92668 0.00000 0.00000 0.00000 0.00000 1.92668 A35 1.93064 0.00000 0.00000 -0.00000 -0.00000 1.93064 A36 1.89681 0.00000 0.00000 0.00000 0.00000 1.89681 A37 1.89567 0.00000 0.00000 -0.00000 -0.00000 1.89567 A38 1.88984 -0.00000 0.00000 0.00000 0.00000 1.88984 A39 1.98237 -0.00000 0.00000 -0.00000 -0.00000 1.98237 A40 2.14282 0.00000 0.00000 0.00000 0.00000 2.14282 A41 2.15772 -0.00000 0.00000 -0.00000 -0.00000 2.15772 A42 1.92753 0.00000 0.00000 -0.00000 -0.00000 1.92753 A43 2.10674 0.00000 0.00000 0.00000 0.00000 2.10675 A44 2.24865 -0.00000 0.00000 -0.00000 -0.00000 2.24865 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08828 -0.00000 0.00000 -0.00000 -0.00000 2.08828 A47 2.20485 0.00000 0.00000 0.00000 0.00000 2.20485 A48 2.11523 0.00000 0.00000 -0.00000 -0.00000 2.11523 A49 2.09293 0.00000 0.00000 -0.00000 -0.00000 2.09293 A50 2.07503 -0.00000 0.00000 0.00000 0.00000 2.07503 A51 2.10856 -0.00000 0.00000 -0.00000 -0.00000 2.10856 A52 2.09844 -0.00000 0.00000 -0.00000 -0.00000 2.09844 A53 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A54 2.09029 0.00000 0.00000 -0.00000 -0.00000 2.09029 A55 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A56 2.09297 -0.00000 0.00000 0.00000 0.00000 2.09297 A57 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A58 2.09562 -0.00000 0.00000 -0.00000 -0.00000 2.09562 A59 2.09378 -0.00000 0.00000 0.00000 0.00000 2.09378 A60 2.09023 0.00000 0.00000 0.00000 0.00000 2.09023 A61 2.09301 -0.00000 0.00000 -0.00000 -0.00000 2.09301 A62 2.09994 -0.00000 0.00000 0.00000 0.00000 2.09994 A63 2.10844 -0.00000 0.00000 -0.00000 -0.00000 2.10844 A64 2.08255 0.00000 0.00000 -0.00000 -0.00000 2.08255 A65 2.09216 0.00000 0.00000 0.00000 0.00000 2.09216 A66 2.09985 -0.00000 0.00000 -0.00000 -0.00000 2.09985 A67 2.14042 0.00000 0.00000 0.00000 0.00000 2.14042 A68 2.04281 -0.00000 0.00000 -0.00000 -0.00000 2.04281 A69 2.09460 -0.00000 0.00000 -0.00000 -0.00000 2.09460 A70 2.08652 -0.00000 0.00000 -0.00000 -0.00000 2.08652 A71 2.10207 0.00000 0.00000 0.00000 0.00000 2.10207 A72 2.07032 -0.00000 0.00000 -0.00000 -0.00000 2.07032 A73 2.07626 -0.00000 0.00000 -0.00000 -0.00000 2.07625 A74 2.13661 0.00000 0.00000 0.00000 0.00000 2.13661 A75 2.06268 0.00000 0.00000 -0.00000 -0.00000 2.06268 A76 2.10028 -0.00000 0.00000 -0.00000 -0.00000 2.10028 A77 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-0.00000 -0.00386 D11 -3.13549 0.00000 0.00000 0.00000 0.00000 -3.13549 D12 -3.10744 -0.00000 0.00000 0.00000 0.00000 -3.10744 D13 0.04412 0.00000 0.00000 0.00000 0.00000 0.04412 D14 -1.56807 0.00000 0.00000 0.00002 0.00002 -1.56805 D15 2.56939 0.00000 0.00000 0.00002 0.00002 2.56941 D16 0.52869 0.00000 0.00000 0.00002 0.00002 0.52871 D17 1.53180 0.00000 0.00000 0.00001 0.00001 1.53181 D18 -0.61393 0.00000 0.00000 0.00002 0.00002 -0.61391 D19 -2.65463 0.00000 0.00000 0.00002 0.00002 -2.65462 D20 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D21 3.13317 -0.00000 0.00000 -0.00000 -0.00000 3.13317 D22 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D23 -3.13523 -0.00000 0.00000 0.00000 0.00000 -3.13523 D24 0.00303 0.00000 0.00000 0.00000 0.00000 0.00303 D25 3.13421 -0.00000 0.00000 -0.00000 -0.00000 3.13420 D26 -0.00791 -0.00000 0.00000 -0.00000 -0.00000 -0.00791 D27 -3.12469 -0.00000 0.00000 -0.00001 -0.00001 -3.12470 D28 0.01347 0.00000 0.00000 0.00000 0.00000 0.01347 D29 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0.00000 0.00000 0.00000 0.01441 D103 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D104 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D105 -0.01260 -0.00000 0.00000 -0.00000 -0.00000 -0.01260 D106 3.12607 -0.00000 0.00000 -0.00000 -0.00000 3.12606 D107 -3.13848 -0.00000 0.00000 0.00000 0.00000 -3.13848 D108 0.00019 -0.00000 0.00000 0.00000 0.00000 0.00019 D109 3.14106 -0.00000 0.00000 -0.00000 -0.00000 3.14106 D110 -0.00037 -0.00000 0.00000 -0.00000 -0.00000 -0.00037 D111 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D112 -3.14090 0.00000 0.00000 0.00000 0.00000 -3.14090 D113 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14117 D114 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D115 0.00026 -0.00000 0.00000 -0.00000 -0.00000 0.00026 D116 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D117 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D120 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D121 3.13842 -0.00000 0.00000 -0.00000 -0.00000 3.13842 D122 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D123 -0.00389 0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14058 0.00000 0.00000 0.00000 0.00000 3.14058 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 0.000025 0.000004 NO Predicted change in Energy=-1.493050D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963929 7.975235 6.692537 2 9 0 -2.001263 10.812190 2.800645 3 9 0 2.380799 9.369822 -0.041604 4 8 0 1.081695 8.427953 4.472777 5 7 0 1.113055 11.199951 5.092893 6 7 0 2.115475 10.927999 5.952824 7 7 0 2.702479 12.609302 4.559582 8 7 0 -0.488442 7.381182 6.490044 9 7 0 3.763520 4.213864 11.973989 10 6 0 3.041948 11.797875 5.593175 11 6 0 1.480414 12.199223 4.271092 12 6 0 -0.110832 10.433494 5.113690 13 6 0 -0.055746 9.193707 4.181044 14 6 0 -1.351870 8.340588 4.376919 15 6 0 -1.362345 7.116072 3.454836 16 6 0 -1.474215 7.892835 5.806627 17 6 0 -2.183560 7.277740 8.049043 18 6 0 -0.863940 7.032996 7.768802 19 6 0 2.979739 4.694531 11.262891 20 6 0 0.123598 6.439554 8.679947 21 6 0 -0.114759 6.363680 10.059697 22 6 0 0.815707 5.790192 10.909672 23 6 0 2.015252 5.284743 10.389201 24 6 0 2.268862 5.362402 9.013677 25 6 0 1.328749 5.935234 8.172195 26 6 0 0.065416 9.648017 2.731834 27 6 0 1.181931 9.294132 1.974007 28 6 0 1.294472 9.726229 0.661791 29 6 0 0.328224 10.510807 0.052518 30 6 0 -0.790359 10.871022 0.796339 31 6 0 -0.900855 10.438655 2.107410 32 1 0 3.995473 11.851801 6.101307 33 1 0 0.834172 12.593243 3.499039 34 1 0 0.907117 7.988417 5.327387 35 1 0 -2.211776 8.973376 4.140050 36 1 0 -2.733601 7.070146 8.955699 37 1 0 -1.028451 6.771510 10.479526 38 1 0 0.624305 5.738328 11.976027 39 1 0 3.197531 4.971568 8.611791 40 1 0 1.519881 5.989441 7.106319 41 1 0 1.956958 8.682335 2.418514 42 1 0 0.450742 10.829935 -0.976321 43 1 0 -1.578962 11.482783 0.372262 44 1 0 -0.940226 11.085490 4.834446 45 1 0 -0.254949 10.108834 6.145724 46 1 0 -0.479315 6.499202 3.636939 47 1 0 -2.254894 6.511462 3.634820 48 1 0 -1.362585 7.423910 2.406341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911401 0.000000 3 F 8.709744 5.418604 0.000000 4 O 4.636740 4.240901 4.791078 0.000000 5 N 5.438700 3.886353 5.596393 2.840687 0.000000 6 N 5.921684 5.186249 6.199313 3.083742 1.348438 7 N 7.624451 5.333729 5.636367 4.485327 2.190196 8 N 2.553808 5.260429 7.406056 2.762323 4.370334 9 N 9.343458 12.685459 13.148015 9.012153 10.157748 10 C 7.203591 5.848399 6.171166 4.056384 2.080486 11 C 6.592242 4.025935 5.235986 3.797648 1.344936 12 C 4.083621 3.011199 5.823803 2.419728 1.444225 13 C 4.031103 2.882711 4.878374 1.401878 2.494510 14 C 2.845049 3.002527 5.874988 2.437019 3.842451 15 C 3.712942 3.807555 5.596036 2.954754 5.048654 16 C 1.735187 4.223309 7.158521 2.932265 4.259154 17 C 1.713355 6.330186 9.522014 4.977404 5.915254 18 C 2.540889 6.344951 8.774482 4.073718 5.332215 19 C 8.184030 11.569172 12.247803 7.977885 9.158268 20 C 3.980067 7.628969 9.473483 4.750995 6.042132 21 C 4.696024 8.720205 10.830558 6.075063 7.040325 22 C 6.069950 9.945457 11.627284 6.961476 7.949140 23 C 6.759905 10.211329 11.208175 6.764271 7.990902 24 C 6.292590 9.302469 9.903033 5.605955 7.126388 25 C 4.977759 7.982935 8.964916 4.467704 6.102940 26 C 5.259496 2.373014 3.623582 2.356324 3.013412 27 C 6.418113 3.622230 2.346423 2.646539 3.655727 28 C 7.587480 4.076257 1.342347 4.031676 4.673268 29 C 7.833086 3.615181 2.350270 4.944157 5.147452 30 C 6.919186 2.342432 3.607214 4.794723 4.710791 31 C 5.598938 1.353145 4.065700 3.683530 3.680831 32 H 7.988153 6.923583 6.819293 4.781730 3.122521 33 H 6.778643 3.420467 5.031764 4.284749 2.135278 34 H 4.104729 4.776693 5.736383 0.976743 3.226662 35 H 2.842043 2.284635 6.223757 3.354870 4.113399 36 H 2.448294 7.240436 10.601748 6.041251 6.839103 37 H 4.419991 8.731476 11.360827 6.578567 7.294721 38 H 6.767160 10.808577 12.676612 7.983862 8.800326 39 H 7.118227 9.742164 9.741301 5.792650 7.451204 40 H 4.921295 7.361807 7.953677 3.615784 5.600786 41 H 6.556095 4.511077 2.589298 2.247397 3.768668 42 H 8.866829 4.503122 2.594367 5.988346 6.116447 43 H 7.359817 2.554423 4.507282 5.764140 5.441628 44 H 4.149887 2.310160 6.143988 3.358791 2.072646 45 H 3.491393 3.838474 6.765821 2.722265 2.042162 46 H 4.205788 4.649471 5.472878 2.618293 5.172280 47 H 3.463379 4.388216 6.570843 3.938012 5.954074 48 H 4.608659 3.470422 4.877697 3.354514 5.254031 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432708 6.421986 0.000000 9 N 9.167883 11.250894 7.627892 0.000000 10 C 1.320751 1.357191 5.724963 9.937438 0.000000 11 C 2.201712 1.320921 5.658062 11.327539 2.085035 12 C 2.430046 3.599429 3.369503 10.037834 3.468639 13 C 3.295629 4.406517 2.967146 10.005779 4.286200 14 C 4.604417 5.890079 2.476140 10.045524 5.721691 15 C 5.732885 6.922344 3.169618 10.357281 6.774184 16 C 4.703133 6.422223 1.304069 8.888478 5.974162 17 C 6.016662 8.029649 2.305341 7.756306 7.332723 18 C 5.229315 7.356197 1.377481 6.858898 6.534017 19 C 8.234068 10.375684 6.482780 1.162331 9.088841 20 C 5.617019 7.854541 2.461083 5.390125 6.837874 21 C 6.532484 8.786119 3.730599 4.829831 7.710064 22 C 7.256501 9.507040 4.874953 3.508159 8.325476 23 C 7.178985 9.386474 5.085957 2.591288 8.153334 24 C 6.353598 8.517308 4.248167 3.509500 7.328901 25 C 5.520168 7.712412 2.867505 4.831651 6.630004 26 C 4.026894 4.366232 4.423737 11.341227 4.654987 27 C 4.401365 4.470752 5.181132 11.509708 4.777737 28 C 5.487561 5.048502 6.530434 12.823735 5.627071 29 C 6.179152 5.509483 7.204390 13.913095 6.302358 30 C 5.919160 5.420658 6.684939 13.783882 6.209289 31 C 4.911712 4.869176 5.359638 12.563989 5.435415 32 H 2.099964 2.150013 6.343741 9.637441 1.081812 33 H 3.230455 2.148390 6.153130 12.272728 3.145201 34 H 3.239204 5.016516 1.915226 8.159877 4.374941 35 H 5.082500 6.127469 3.320758 10.942016 6.139298 36 H 6.885770 8.919588 3.349169 7.712392 8.186266 37 H 6.903021 9.112924 4.071765 5.633645 8.106103 38 H 8.089206 10.321470 5.833797 3.489793 9.127097 39 H 6.612112 8.660281 4.888195 3.492683 7.465569 40 H 5.106333 7.190756 2.519940 5.646308 6.192269 41 H 4.190403 4.534429 4.924463 10.702243 4.578456 42 H 7.126991 6.235598 8.277836 14.915006 7.128080 43 H 6.715603 6.093721 7.445779 14.696236 6.979257 44 H 3.257742 3.958138 4.082526 10.968936 4.115929 45 H 2.515383 4.185041 2.759196 9.212352 3.745356 46 H 5.631207 6.950425 2.986332 9.629684 6.655980 47 H 6.631672 7.912926 3.468295 10.537647 7.735493 48 H 6.078904 6.931773 4.176432 11.319065 6.977634 11 12 13 14 15 11 C 0.000000 12 C 2.521871 0.000000 13 C 3.376540 1.552397 0.000000 14 C 4.787703 2.542295 1.564006 0.000000 15 C 5.880985 3.914509 2.559521 1.532902 0.000000 16 C 5.443590 2.965455 2.519293 1.503169 2.479273 17 C 7.205457 4.782393 4.812477 3.912269 4.669825 18 C 6.664824 4.379519 4.265426 3.667799 4.343456 19 C 10.365984 8.961026 8.922405 8.914773 9.256526 20 C 7.379210 5.359543 5.278034 4.930211 5.474256 21 C 8.372937 6.405184 6.524652 6.142685 6.763634 22 C 9.251393 7.484126 7.590638 7.340285 7.878861 23 C 9.248099 7.672085 7.623007 7.538119 7.927632 24 C 8.357983 6.825600 6.590678 6.593847 6.867440 25 C 7.381001 5.626829 5.335144 5.232168 5.557864 26 C 3.298513 2.514215 1.523577 2.534635 2.995327 27 C 3.715541 3.581479 2.532379 3.619859 3.661987 28 C 4.379192 4.721706 3.806811 4.767106 4.655395 29 C 4.687713 5.080768 4.350507 5.121816 5.094901 30 C 4.358261 4.392346 3.848281 4.420287 4.636208 31 C 3.667637 3.108357 2.562043 3.123455 3.614982 32 H 3.129842 4.455190 5.212030 6.625421 7.624773 33 H 1.081178 2.857385 3.579656 4.861536 5.901360 34 H 4.378963 2.657121 1.921961 2.475972 3.068859 35 H 4.904644 2.737497 2.167647 1.093602 2.154212 36 H 8.124709 5.740389 5.871775 4.948579 5.669387 37 H 8.619694 6.560819 6.817922 6.309391 7.041056 38 H 10.091686 8.347256 8.553588 8.271849 8.857520 39 H 8.604020 7.281114 6.931219 7.069759 7.210101 40 H 6.826526 5.136088 4.615967 4.607003 4.786424 41 H 4.003453 3.821816 2.723782 3.860114 3.813780 42 H 5.520010 6.128683 5.434352 6.172798 6.059308 43 H 5.007389 5.073219 4.697540 5.095315 5.349519 44 H 2.723466 1.091316 2.188169 2.813053 4.223481 45 H 3.300827 1.091453 2.176489 2.731044 4.174187 46 H 6.060769 4.218439 2.781333 2.167862 1.092443 47 H 6.834325 4.708121 3.511275 2.170684 1.092973 48 H 5.862043 4.237242 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735481 6.607680 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719644 3.026247 2.501490 3.716134 1.402242 22 C 5.975443 4.403589 3.772379 2.451178 2.423296 23 C 6.322856 5.203690 4.267625 1.428957 2.798838 24 C 5.540657 4.941973 3.762319 2.451604 2.423591 25 C 4.157490 3.762154 2.485095 3.717191 1.401621 26 C 3.860761 6.240899 5.750920 10.286361 6.758525 27 C 4.869058 7.231766 6.548128 10.520067 7.364667 28 C 6.123422 8.524277 7.900750 11.855016 8.744369 29 C 6.573608 8.983662 8.547366 12.904730 9.541986 30 C 5.868580 8.213062 7.959340 12.724440 9.089801 31 C 4.527046 6.851257 6.606909 11.483763 7.761479 32 H 6.758530 7.930709 7.043814 8.882577 7.136751 33 H 5.722539 7.619962 7.213239 11.281423 8.075556 34 H 2.430956 4.179085 3.163855 7.097580 3.775252 35 H 2.118737 4.261010 4.330079 9.797714 5.699552 36 H 3.489918 1.080586 2.214890 6.603706 2.938923 37 H 4.826185 2.738210 2.728271 4.581821 2.162382 38 H 6.863468 5.067060 4.646696 2.673227 3.406842 39 H 6.182876 5.881433 4.632026 2.674418 3.407154 40 H 3.778454 4.032854 2.685236 4.591847 2.151397 41 H 4.886262 7.128788 6.269239 9.755596 6.899044 42 H 7.638088 10.050613 9.624048 13.922546 10.612538 43 H 6.513910 8.773876 8.661447 13.618660 9.866635 44 H 3.379841 5.135998 5.003896 9.876001 6.124077 45 H 2.551910 3.918833 3.530727 8.121777 4.475399 46 H 2.763980 4.793457 4.183917 8.566039 5.079270 47 H 2.689684 4.480807 4.392785 9.428154 5.578145 48 H 3.434282 5.703985 5.399764 10.234439 6.521949 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426822 1.400862 0.000000 25 C 2.414528 2.788912 2.410298 1.385654 0.000000 26 C 8.032242 9.073191 9.026366 7.917273 6.706587 27 C 8.697548 9.605094 9.358692 8.136146 7.051333 28 C 10.080342 10.988206 10.717687 9.473458 8.413025 29 C 10.841518 11.849035 11.704906 10.515441 9.373691 30 C 10.323873 11.431263 11.449933 10.355113 9.124466 31 C 8.970075 10.101219 10.181088 9.138489 7.876139 32 H 7.917217 8.365070 8.089101 7.319520 6.812178 33 H 9.096712 10.059788 10.113529 9.206228 8.149362 34 H 5.106736 6.000204 5.844636 4.726418 3.533591 35 H 6.800751 8.070075 8.397956 7.541054 6.166347 36 H 2.928521 4.248986 5.272020 5.286245 4.290058 37 H 1.085087 2.132822 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158353 3.409018 3.873519 39 H 3.873716 3.409324 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394010 2.142933 1.084233 41 H 8.249596 9.042495 8.664807 7.390224 6.406720 42 H 11.918930 12.915457 12.742524 11.532542 10.412701 43 H 11.054207 12.213806 12.315565 11.266715 10.003452 44 H 7.090849 8.248143 8.557969 7.779329 6.543238 45 H 5.418949 6.518602 6.814159 6.092896 4.902410 46 H 6.434523 7.421079 7.300056 6.144436 4.914845 47 H 6.773556 7.929205 8.084593 7.121573 5.810535 48 H 7.826558 8.928641 8.928150 7.816272 6.534869 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395957 2.380279 2.723385 2.395500 1.384939 32 H 5.626310 5.611800 6.434423 7.199641 7.211713 33 H 3.139100 3.651136 4.059756 4.058451 3.593012 34 H 3.193686 3.609097 4.993778 5.875527 5.632161 35 H 2.761126 4.038797 4.995883 5.052050 4.099010 36 H 7.294958 8.307920 9.595262 10.023949 9.208583 37 H 8.336520 9.142935 10.512576 11.159991 10.517927 38 H 10.052519 10.629916 12.015174 12.846567 12.382699 39 H 8.139608 8.173579 9.456793 10.591376 10.572990 40 H 5.885301 6.113577 7.452941 8.462795 8.305594 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411441 3.870182 3.380227 2.164331 1.084430 44 H 2.738362 3.986807 4.924684 4.980568 4.046574 45 H 3.459716 4.486824 5.711446 6.134234 5.429872 46 H 3.321292 3.651947 4.734081 5.439960 5.222888 47 H 4.004647 4.723698 5.636633 5.958200 5.404406 48 H 2.663040 3.187351 3.924803 4.234176 3.847353 31 32 33 34 35 31 C 0.000000 32 H 6.474738 0.000000 33 H 3.096644 4.161173 0.000000 34 H 4.431782 5.006259 4.955059 0.000000 35 H 2.827929 7.117711 4.774111 3.479571 0.000000 36 H 7.848878 8.734541 8.544516 5.221369 5.204331 37 H 9.140928 8.379616 9.278424 5.636649 6.814501 38 H 11.036703 9.124235 10.903818 7.024763 8.939320 39 H 9.433599 7.367283 9.477111 5.013450 8.079081 40 H 7.116500 6.442505 7.555983 2.745174 5.623868 41 H 3.368759 5.269158 4.209914 3.169421 4.519594 42 H 3.389588 7.981362 4.825465 6.929591 6.059130 43 H 2.135596 8.002028 4.102813 6.553202 4.570974 44 H 2.802976 5.152989 2.684236 3.639716 2.561260 45 H 4.102921 4.594126 3.789910 2.552693 3.023437 46 H 4.246934 7.399132 6.235511 2.645292 3.062039 47 H 4.425975 8.583116 6.822671 3.878724 2.513591 48 H 3.064514 7.871961 5.722039 3.742022 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306245 0.000000 38 H 4.708679 2.457353 0.000000 39 H 6.300844 4.958543 4.304358 0.000000 40 H 4.762377 4.299319 4.957738 2.473262 0.000000 41 H 8.205808 8.805897 10.089063 7.325674 5.423858 42 H 11.086978 12.243171 13.918258 11.567074 9.481693 43 H 9.720080 11.164942 13.133945 11.536926 9.226438 44 H 6.026932 7.105289 9.057709 8.292733 6.097807 45 H 4.824241 5.524298 7.339404 6.662778 4.587173 46 H 5.804911 6.869985 8.446141 6.371971 4.036488 47 H 5.371503 6.958576 8.857949 7.541251 5.154875 48 H 6.700666 8.106391 9.918055 8.081847 5.697026 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953018 2.522813 0.000000 44 H 4.472757 5.980394 4.525142 0.000000 45 H 4.562841 7.193157 6.080593 1.772827 0.000000 46 H 3.490853 6.395500 6.058335 4.762405 4.401566 47 H 4.892013 6.872576 5.984581 4.908074 4.821360 48 H 3.550091 5.131429 4.545190 4.413757 4.734835 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305668 0.0724291 0.0656209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9871393856 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= 0.000029 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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1637. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 2439 2229. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1637. Iteration 1 A^-1*A deviation from orthogonality is 2.73D-15 for 3506 3358. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 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 -0.000000033 0.000000108 -0.000000258 2 9 0.000000243 0.000000689 0.000000428 3 9 0.000000119 0.000000838 0.000000174 4 8 -0.000000018 0.000000132 0.000000105 5 7 0.000000507 0.000000032 0.000000436 6 7 0.000000043 -0.000000224 0.000000423 7 7 0.000000371 -0.000000022 0.000000728 8 7 -0.000000089 -0.000000151 -0.000000083 9 7 -0.000000382 -0.000001535 -0.000000736 10 6 0.000000322 -0.000000269 0.000000720 11 6 0.000000199 0.000000117 0.000000681 12 6 0.000000008 0.000000181 0.000000416 13 6 0.000000008 0.000000133 0.000000073 14 6 -0.000000010 0.000000437 -0.000000054 15 6 -0.000000083 0.000000505 -0.000000308 16 6 -0.000000103 0.000000117 -0.000000093 17 6 -0.000000079 -0.000000348 -0.000000148 18 6 -0.000000051 -0.000000270 -0.000000488 19 6 -0.000000444 -0.000001259 -0.000000740 20 6 -0.000000183 -0.000000604 -0.000000413 21 6 -0.000000206 -0.000000830 -0.000000350 22 6 -0.000000356 -0.000001040 -0.000000478 23 6 -0.000000238 -0.000001093 -0.000000659 24 6 -0.000000252 -0.000000836 -0.000000526 25 6 -0.000000292 -0.000000562 -0.000000473 26 6 0.000000064 0.000000555 0.000000228 27 6 0.000000061 0.000000605 0.000000164 28 6 0.000000198 0.000000786 0.000000247 29 6 0.000000173 0.000001017 0.000000367 30 6 0.000000228 0.000000983 0.000000404 31 6 0.000000245 0.000000674 0.000000422 32 1 0.000000310 -0.000000433 0.000000659 33 1 0.000000396 0.000000285 0.000000772 34 1 -0.000000029 0.000000007 -0.000000194 35 1 0.000000035 0.000000438 0.000000068 36 1 -0.000000198 -0.000000373 -0.000000291 37 1 -0.000000205 -0.000000840 -0.000000335 38 1 -0.000000302 -0.000001249 -0.000000515 39 1 -0.000000333 -0.000000814 -0.000000658 40 1 -0.000000218 -0.000000398 -0.000000443 41 1 0.000000046 0.000000418 0.000000020 42 1 0.000000241 0.000001192 0.000000419 43 1 0.000000301 0.000001109 0.000000532 44 1 0.000000224 0.000000225 0.000000492 45 1 0.000000173 -0.000000117 0.000000237 46 1 -0.000000175 0.000000395 -0.000000382 47 1 -0.000000158 0.000000572 -0.000000386 48 1 -0.000000076 0.000000715 -0.000000207 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001535 RMS 0.000000481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000114 RMS 0.000000036 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= 1.77D-11 DEPred=-1.49D-11 R=-1.19D+00 Trust test=-1.19D+00 RLast= 8.33D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 -1 0 0 -1 -1 ITU= -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00208 0.00314 0.00342 0.00420 0.00693 Eigenvalues --- 0.00849 0.00956 0.01331 0.01483 0.01655 Eigenvalues --- 0.01805 0.01915 0.02037 0.02072 0.02078 Eigenvalues --- 0.02139 0.02150 0.02169 0.02184 0.02194 Eigenvalues --- 0.02203 0.02211 0.02219 0.02236 0.02242 Eigenvalues --- 0.02261 0.02269 0.02286 0.02295 0.02405 Eigenvalues --- 0.02449 0.02500 0.03199 0.04546 0.04780 Eigenvalues --- 0.04888 0.05064 0.05448 0.05546 0.05598 Eigenvalues --- 0.05845 0.05929 0.06537 0.06701 0.07449 Eigenvalues --- 0.07472 0.08510 0.08659 0.09840 0.12720 Eigenvalues --- 0.14921 0.15364 0.15819 0.15903 0.15961 Eigenvalues --- 0.15993 0.16001 0.16002 0.16010 0.16019 Eigenvalues --- 0.16028 0.16098 0.16137 0.16943 0.18126 Eigenvalues --- 0.19091 0.19489 0.20764 0.21668 0.22109 Eigenvalues --- 0.22191 0.22859 0.23070 0.23505 0.23795 Eigenvalues --- 0.24234 0.24562 0.24804 0.24900 0.25010 Eigenvalues --- 0.25114 0.25378 0.25755 0.26233 0.26706 Eigenvalues --- 0.27493 0.28591 0.29548 0.29970 0.30756 Eigenvalues --- 0.32719 0.33564 0.34462 0.34500 0.34552 Eigenvalues --- 0.34685 0.34731 0.34786 0.35066 0.35349 Eigenvalues --- 0.35419 0.35446 0.35482 0.35496 0.35556 Eigenvalues --- 0.35679 0.35915 0.35996 0.36440 0.37006 Eigenvalues --- 0.39749 0.40964 0.41539 0.42242 0.42531 Eigenvalues --- 0.42975 0.44035 0.45490 0.45689 0.46795 Eigenvalues --- 0.46915 0.46964 0.47452 0.47718 0.47839 Eigenvalues --- 0.48076 0.48761 0.49269 0.51544 0.51823 Eigenvalues --- 0.52971 0.54203 0.54352 0.56791 0.59576 Eigenvalues --- 0.62415 0.68012 1.26607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 187 186 185 184 183 182 181 180 179 178 RFO step: Lambda=-2.51661232D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08477194D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001883 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 -0.00000 0.00000 -0.00000 -0.00000 3.27903 R2 3.23777 0.00000 0.00000 0.00000 0.00000 3.23777 R3 2.55707 -0.00000 0.00000 -0.00000 -0.00000 2.55707 R4 2.53667 0.00000 0.00000 -0.00000 -0.00000 2.53667 R5 2.64916 -0.00000 0.00000 0.00000 0.00000 2.64916 R6 1.84578 -0.00000 0.00000 -0.00000 -0.00000 1.84578 R7 2.54818 -0.00000 0.00000 -0.00000 -0.00000 2.54818 R8 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R9 2.72919 0.00000 0.00000 0.00000 0.00000 2.72919 R10 2.49586 0.00000 0.00000 0.00000 0.00000 2.49586 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49618 0.00000 0.00000 0.00000 0.00000 2.49618 R13 2.46433 0.00000 0.00000 0.00000 0.00000 2.46433 R14 2.60306 -0.00000 0.00000 -0.00000 -0.00000 2.60306 R15 2.19649 0.00000 0.00000 0.00000 0.00000 2.19649 R16 2.04433 0.00000 0.00000 0.00000 0.00000 2.04433 R17 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R18 2.93360 0.00000 0.00000 0.00000 0.00000 2.93361 R19 2.06229 -0.00000 0.00000 -0.00000 -0.00000 2.06229 R20 2.06255 -0.00000 0.00000 -0.00000 -0.00000 2.06255 R21 2.95554 -0.00000 0.00000 -0.00000 -0.00000 2.95554 R22 2.87914 -0.00000 0.00000 -0.00000 -0.00000 2.87914 R23 2.89676 0.00000 0.00000 0.00000 0.00000 2.89676 R24 2.84058 -0.00000 0.00000 0.00000 0.00000 2.84058 R25 2.06661 -0.00000 0.00000 0.00000 0.00000 2.06661 R26 2.06442 -0.00000 0.00000 0.00000 0.00000 2.06442 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06500 -0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59094 0.00000 0.00000 0.00000 0.00000 2.59095 R30 2.04201 0.00000 0.00000 -0.00000 -0.00000 2.04201 R31 2.77577 0.00000 0.00000 0.00000 0.00000 2.77577 R32 2.70034 -0.00000 0.00000 -0.00000 -0.00000 2.70034 R33 2.64985 0.00000 0.00000 0.00000 0.00000 2.64985 R34 2.64868 -0.00000 0.00000 -0.00000 -0.00000 2.64868 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05052 0.00000 0.00000 -0.00000 -0.00000 2.05052 R37 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R38 2.04967 0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64725 -0.00000 0.00000 -0.00000 -0.00000 2.64725 R40 2.61851 0.00000 0.00000 0.00000 0.00000 2.61851 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 2.63625 -0.00000 0.00000 0.00000 0.00000 2.63625 R44 2.63798 -0.00000 0.00000 -0.00000 -0.00000 2.63798 R45 2.61936 -0.00000 0.00000 -0.00000 -0.00000 2.61936 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61876 0.00000 0.00000 0.00000 0.00000 2.61876 R48 2.62818 -0.00000 0.00000 -0.00000 -0.00000 2.62818 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61715 0.00000 0.00000 0.00000 0.00000 2.61715 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56465 -0.00000 0.00000 -0.00000 -0.00000 1.56465 A2 1.85758 0.00000 0.00000 -0.00000 -0.00000 1.85758 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.11036 -0.00000 0.00000 -0.00000 -0.00000 2.11036 A5 2.25826 0.00000 0.00000 0.00000 0.00000 2.25826 A6 1.78747 0.00000 0.00000 0.00000 0.00000 1.78747 A7 1.78454 -0.00000 0.00000 0.00000 0.00000 1.78454 A8 1.96018 -0.00000 0.00000 0.00000 0.00000 1.96018 A9 2.01053 -0.00000 0.00000 -0.00000 -0.00000 2.01053 A10 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A11 2.15121 0.00000 0.00000 0.00000 0.00000 2.15121 A12 1.92827 -0.00000 0.00000 -0.00000 -0.00000 1.92827 A13 2.14580 0.00000 0.00000 0.00000 0.00000 2.14580 A14 2.20906 0.00000 0.00000 0.00000 0.00000 2.20906 A15 1.96613 -0.00000 0.00000 -0.00000 -0.00000 1.96613 A16 1.90001 0.00000 0.00000 0.00000 0.00000 1.90001 A17 1.85811 0.00000 0.00000 -0.00000 -0.00000 1.85811 A18 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A19 1.91261 0.00000 0.00000 -0.00000 -0.00000 1.91261 A20 1.89580 0.00000 0.00000 0.00000 0.00000 1.89580 A21 1.91772 -0.00000 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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 0.000019 0.000004 NO Predicted change in Energy=-8.642148D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963929 7.975236 6.692538 2 9 0 -2.001262 10.812195 2.800646 3 9 0 2.380788 9.369809 -0.041611 4 8 0 1.081695 8.427957 4.472778 5 7 0 1.113062 11.199952 5.092889 6 7 0 2.115474 10.928006 5.952830 7 7 0 2.702495 12.609291 4.559574 8 7 0 -0.488441 7.381189 6.490048 9 7 0 3.763519 4.213863 11.973991 10 6 0 3.041953 11.797874 5.593179 11 6 0 1.480431 12.199213 4.271079 12 6 0 -0.110828 10.433500 5.113687 13 6 0 -0.055747 9.193711 4.181044 14 6 0 -1.351871 8.340594 4.376922 15 6 0 -1.362351 7.116077 3.454841 16 6 0 -1.474213 7.892842 5.806631 17 6 0 -2.183560 7.277739 8.049044 18 6 0 -0.863939 7.032998 7.768804 19 6 0 2.979739 4.694530 11.262892 20 6 0 0.123598 6.439555 8.679949 21 6 0 -0.114774 6.363649 10.059695 22 6 0 0.815692 5.790160 10.909669 23 6 0 2.015252 5.284742 10.389202 24 6 0 2.268877 5.362434 9.013683 25 6 0 1.328764 5.935265 8.172202 26 6 0 0.065414 9.648017 2.731832 27 6 0 1.181926 9.294128 1.974003 28 6 0 1.294465 9.726221 0.661787 29 6 0 0.328217 10.510800 0.052514 30 6 0 -0.790363 10.871020 0.796338 31 6 0 -0.900857 10.438656 2.107409 32 1 0 3.995474 11.851803 6.101318 33 1 0 0.834197 12.593226 3.499016 34 1 0 0.907117 7.988422 5.327388 35 1 0 -2.211777 8.973383 4.140055 36 1 0 -2.733603 7.070143 8.955699 37 1 0 -1.028478 6.771452 10.479521 38 1 0 0.624278 5.738270 11.976021 39 1 0 3.197558 4.971624 8.611800 40 1 0 1.519908 5.989497 7.106330 41 1 0 1.956952 8.682329 2.418510 42 1 0 0.450733 10.829925 -0.976326 43 1 0 -1.578965 11.482782 0.372261 44 1 0 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6.330189 9.522013 4.977406 5.915262 18 C 2.540889 6.344953 8.774482 4.073720 5.332219 19 C 8.184030 11.569174 12.247807 7.977888 9.158271 20 C 3.980067 7.628971 9.473484 4.750998 6.042137 21 C 4.696024 8.720217 10.830568 6.075076 7.040353 22 C 6.069949 9.945468 11.627294 6.961487 7.949165 23 C 6.759906 10.211332 11.208178 6.764274 7.990907 24 C 6.292592 9.302463 9.903026 5.605948 7.126370 25 C 4.977761 7.982927 8.964908 4.467695 6.102919 26 C 5.259497 2.373014 3.623582 2.356324 3.013413 27 C 6.418112 3.622230 2.346423 2.646540 3.655729 28 C 7.587479 4.076257 1.342347 4.031676 4.673270 29 C 7.833085 3.615181 2.350270 4.944157 5.147454 30 C 6.919186 2.342432 3.607214 4.794723 4.710794 31 C 5.598939 1.353145 4.065700 3.683530 3.680833 32 H 7.988154 6.923587 6.819317 4.781734 3.122521 33 H 6.778656 3.420470 5.031739 4.284733 2.135278 34 H 4.104730 4.776692 5.736383 0.976743 3.226659 35 H 2.842042 2.284636 6.223756 3.354870 4.113399 36 H 2.448293 7.240438 10.601748 6.041253 6.839112 37 H 4.419989 8.731497 11.360844 6.578587 7.294766 38 H 6.767159 10.808593 12.676628 7.983878 8.800363 39 H 7.118228 9.742151 9.741287 5.792635 7.451170 40 H 4.921298 7.361791 7.953658 3.615759 5.600742 41 H 6.556094 4.511077 2.589298 2.247398 3.768670 42 H 8.866828 4.503122 2.594368 5.988346 6.116450 43 H 7.359817 2.554423 4.507282 5.764140 5.441630 44 H 4.149897 2.310158 6.143989 3.358791 2.072647 45 H 3.491400 3.838471 6.765822 2.722264 2.042161 46 H 4.205782 4.649471 5.472875 2.618296 5.172281 47 H 3.463370 4.388215 6.570839 3.938014 5.954073 48 H 4.608653 3.470421 4.877694 3.354516 5.254031 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432706 6.421982 0.000000 9 N 9.167887 11.250892 7.627893 0.000000 10 C 1.320751 1.357191 5.724959 9.937437 0.000000 11 C 2.201712 1.320922 5.658059 11.327540 2.085035 12 C 2.430045 3.599430 3.369505 10.037840 3.468639 13 C 3.295635 4.406515 2.967147 10.005783 4.286203 14 C 4.604418 5.890078 2.476140 10.045525 5.721691 15 C 5.732890 6.922342 3.169620 10.357283 6.774187 16 C 4.703132 6.422222 1.304069 8.888479 5.974161 17 C 6.016665 8.029656 2.305341 7.756307 7.332727 18 C 5.229317 7.356198 1.377481 6.858899 6.534017 19 C 8.234071 10.375682 6.482781 1.162331 9.088840 20 C 5.617022 7.854542 2.461083 5.390125 6.837874 21 C 6.532511 8.786147 3.730602 4.829831 7.710090 22 C 7.256525 9.507065 4.874955 3.508159 8.325500 23 C 7.178988 9.386473 5.085958 2.591288 8.153333 24 C 6.353577 8.517279 4.248165 3.509500 7.328873 25 C 5.520143 7.712382 2.867503 4.831652 6.629974 26 C 4.026903 4.366232 4.423737 11.341230 4.654995 27 C 4.401379 4.470751 5.181131 11.509712 4.777749 28 C 5.487576 5.048504 6.530433 12.823739 5.627086 29 C 6.179165 5.509488 7.204390 13.913099 6.302372 30 C 5.919169 5.420664 6.684939 13.783886 6.209299 31 C 4.911719 4.869180 5.359638 12.563992 5.435422 32 H 2.099964 2.150013 6.343736 9.637439 1.081812 33 H 3.230455 2.148390 6.153127 12.272729 3.145201 34 H 3.239207 5.016508 1.915226 8.159881 4.374940 35 H 5.082500 6.127470 3.320759 10.942018 6.139299 36 H 6.885773 8.919598 3.349169 7.712394 8.186270 37 H 6.903065 9.112974 4.071770 5.633643 8.106150 38 H 8.089243 10.321511 5.833800 3.489793 9.127137 39 H 6.612073 8.660230 4.888192 3.492684 7.465519 40 H 5.106283 7.190699 2.519935 5.646308 6.192212 41 H 4.190419 4.534426 4.924463 10.702247 4.578468 42 H 7.127004 6.235605 8.277836 14.915011 7.128095 43 H 6.715610 6.093728 7.445779 14.696240 6.979266 44 H 3.257740 3.958141 4.082529 10.968942 4.115929 45 H 2.515377 4.185040 2.759197 9.212358 3.745353 46 H 5.631215 6.950422 2.986334 9.629686 6.655985 47 H 6.631675 7.912924 3.468297 10.537648 7.735495 48 H 6.078911 6.931772 4.176433 11.319067 6.977639 11 12 13 14 15 11 C 0.000000 12 C 2.521871 0.000000 13 C 3.376536 1.552397 0.000000 14 C 4.787700 2.542295 1.564006 0.000000 15 C 5.880980 3.914509 2.559521 1.532902 0.000000 16 C 5.443590 2.965457 2.519293 1.503169 2.479273 17 C 7.205467 4.782402 4.812480 3.912269 4.669820 18 C 6.664828 4.379525 4.265428 3.667799 4.343455 19 C 10.365985 8.961033 8.922408 8.914775 9.256527 20 C 7.379213 5.359550 5.278037 4.930212 5.474256 21 C 8.372966 6.405209 6.524666 6.142689 6.763630 22 C 9.251418 7.484147 7.590650 7.340288 7.878857 23 C 9.248101 7.672091 7.623011 7.538120 7.927632 24 C 8.357960 6.825590 6.590672 6.593846 6.867445 25 C 7.380976 5.626816 5.335136 5.232166 5.557869 26 C 3.298508 2.514215 1.523577 2.534634 2.995325 27 C 3.715533 3.581480 2.532380 3.619858 3.661985 28 C 4.379186 4.721707 3.806811 4.767105 4.655392 29 C 4.687710 5.080768 4.350507 5.121815 5.094899 30 C 4.358260 4.392345 3.848281 4.420286 4.636206 31 C 3.667637 3.108356 2.562043 3.123454 3.614981 32 H 3.129842 4.455190 5.212034 6.625423 7.624778 33 H 1.081178 2.857386 3.579646 4.861532 5.901351 34 H 4.378954 2.657121 1.921960 2.475972 3.068860 35 H 4.904645 2.737496 2.167646 1.093602 2.154212 36 H 8.124722 5.740398 5.871778 4.948578 5.669381 37 H 8.619743 6.560858 6.817944 6.309398 7.041049 38 H 10.091725 8.347287 8.553606 8.271853 8.857514 39 H 8.603978 7.281093 6.931205 7.069756 7.210109 40 H 6.826476 5.136058 4.615947 4.606998 4.786436 41 H 4.003443 3.821818 2.723783 3.860113 3.813778 42 H 5.520007 6.128683 5.434352 6.172796 6.059305 43 H 5.007391 5.073218 4.697539 5.095314 5.349518 44 H 2.723471 1.091316 2.188170 2.813055 4.223483 45 H 3.300828 1.091452 2.176489 2.731043 4.174186 46 H 6.060763 4.218441 2.781335 2.167862 1.092443 47 H 6.834321 4.708121 3.511275 2.170683 1.092973 48 H 5.862038 4.237242 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735482 6.607681 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719646 3.026244 2.501491 3.716134 1.402242 22 C 5.975445 4.403587 3.772379 2.451177 2.423296 23 C 6.322857 5.203691 4.267626 1.428957 2.798839 24 C 5.540657 4.941975 3.762320 2.451604 2.423591 25 C 4.157489 3.762157 2.485095 3.717191 1.401621 26 C 3.860761 6.240900 5.750922 10.286365 6.758528 27 C 4.869057 7.231766 6.548129 10.520071 7.364669 28 C 6.123421 8.524277 7.900751 11.855020 8.744371 29 C 6.573607 8.983663 8.547366 12.904733 9.541988 30 C 5.868580 8.213064 7.959341 12.724443 9.089803 31 C 4.527047 6.851259 6.606910 11.483766 7.761481 32 H 6.758528 7.930710 7.043812 8.882574 7.136749 33 H 5.722539 7.619975 7.213245 11.281424 8.075561 34 H 2.430955 4.179087 3.163857 7.097584 3.775255 35 H 2.118737 4.261010 4.330079 9.797716 5.699552 36 H 3.489918 1.080586 2.214891 6.603708 2.938924 37 H 4.826189 2.738204 2.728272 4.581820 2.162382 38 H 6.863470 5.067057 4.646696 2.673227 3.406842 39 H 6.182875 5.881436 4.632026 2.674419 3.407154 40 H 3.778452 4.032859 2.685237 4.591847 2.151397 41 H 4.886261 7.128789 6.269240 9.755600 6.899046 42 H 7.638087 10.050613 9.624049 13.922550 10.612540 43 H 6.513910 8.773877 8.661449 13.618664 9.866638 44 H 3.379845 5.136009 5.003904 9.876007 6.124085 45 H 2.551912 3.918844 3.530734 8.121784 4.475406 46 H 2.763979 4.793451 4.183915 8.566040 5.079269 47 H 2.689683 4.480800 4.392782 9.428154 5.578143 48 H 3.434282 5.703981 5.399762 10.234441 6.521949 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426821 1.400862 0.000000 25 C 2.414528 2.788911 2.410298 1.385655 0.000000 26 C 8.032254 9.073202 9.026369 7.917267 6.706579 27 C 8.697560 9.605106 9.358695 8.136140 7.051325 28 C 10.080353 10.988217 10.717690 9.473452 8.413017 29 C 10.841529 11.849046 11.704909 10.515435 9.373683 30 C 10.323885 11.431274 11.449936 10.355107 9.124459 31 C 8.970087 10.101230 10.181091 9.138483 7.876132 32 H 7.917242 8.365093 8.089099 7.319489 6.812145 33 H 9.096740 10.059813 10.113530 9.206206 8.149338 34 H 5.106748 6.000215 5.844639 4.726412 3.533582 35 H 6.800755 8.070078 8.397958 7.541052 6.166344 36 H 2.928516 4.248983 5.272022 5.286251 4.290063 37 H 1.085087 2.132821 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158354 3.409018 3.873519 39 H 3.873716 3.409324 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394009 2.142933 1.084233 41 H 8.249608 9.042506 8.664810 7.390217 6.406712 42 H 11.918942 12.915468 12.742527 11.532536 10.412694 43 H 11.054219 12.213817 12.315568 11.266709 10.003445 44 H 7.090873 8.248165 8.557975 7.779321 6.543228 45 H 5.418976 6.518625 6.814165 6.092886 4.902397 46 H 6.434517 7.421075 7.300056 6.144443 4.914853 47 H 6.773545 7.929196 8.084593 7.121583 5.810545 48 H 7.826555 8.928638 8.928151 7.816276 6.534873 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395956 2.380279 2.723385 2.395500 1.384939 32 H 5.626321 5.611817 6.434443 7.199660 7.211726 33 H 3.139085 3.651113 4.059733 4.058434 3.593001 34 H 3.193686 3.609097 4.993778 5.875526 5.632160 35 H 2.761126 4.038796 4.995883 5.052050 4.099010 36 H 7.294960 8.307921 9.595262 10.023949 9.208584 37 H 8.336540 9.142955 10.512594 11.160010 10.517947 38 H 10.052535 10.629932 12.015191 12.846583 12.382716 39 H 8.139594 8.173565 9.456779 10.591363 10.572977 40 H 5.885282 6.113558 7.452923 8.462778 8.305577 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411440 3.870182 3.380227 2.164331 1.084429 44 H 2.738362 3.986808 4.924685 4.980568 4.046573 45 H 3.459715 4.486824 5.711446 6.134234 5.429871 46 H 3.321292 3.651946 4.734079 5.439958 5.222887 47 H 4.004646 4.723696 5.636630 5.958197 5.404403 48 H 2.663039 3.187348 3.924800 4.234173 3.847351 31 32 33 34 35 31 C 0.000000 32 H 6.474747 0.000000 33 H 3.096635 4.161173 0.000000 34 H 4.431781 5.006260 4.955047 0.000000 35 H 2.827930 7.117712 4.774112 3.479570 0.000000 36 H 7.848880 8.734543 8.544532 5.221371 5.204330 37 H 9.140948 8.379661 9.278474 5.636668 6.814509 38 H 11.036719 9.124274 10.903858 7.024778 8.939325 39 H 9.433586 7.367229 9.477070 5.013437 8.079077 40 H 7.116483 6.442446 7.555935 2.745149 5.623863 41 H 3.368759 5.269176 4.209891 3.169422 4.519594 42 H 3.389588 7.981383 4.825449 6.929591 6.059130 43 H 2.135596 8.002041 4.102808 6.553201 4.570974 44 H 2.802975 5.152988 2.684245 3.639717 2.561261 45 H 4.102920 4.594121 3.789914 2.552692 3.023435 46 H 4.246933 7.399139 6.235499 2.645294 3.062039 47 H 4.425973 8.583119 6.822663 3.878725 2.513590 48 H 3.064512 7.871969 5.722027 3.742023 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306231 0.000000 38 H 4.708673 2.457352 0.000000 39 H 6.300851 4.958543 4.304358 0.000000 40 H 4.762386 4.299319 4.957738 2.473261 0.000000 41 H 8.205808 8.805916 10.089079 7.325659 5.423837 42 H 11.086977 12.243190 13.918274 11.567061 9.481677 43 H 9.720081 11.164962 13.133962 11.536913 9.226423 44 H 6.026943 7.105329 9.057740 8.292714 6.097781 45 H 4.824252 5.524341 7.339436 6.662756 4.587141 46 H 5.804905 6.869976 8.446134 6.371982 4.036504 47 H 5.371494 6.958559 8.857936 7.541266 5.154897 48 H 6.700661 8.106387 9.918051 8.081853 5.697034 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953017 2.522812 0.000000 44 H 4.472758 5.980393 4.525141 0.000000 45 H 4.562842 7.193157 6.080592 1.772827 0.000000 46 H 3.490851 6.395498 6.058334 4.762407 4.401567 47 H 4.892011 6.872572 5.984578 4.908075 4.821359 48 H 3.550088 5.131425 4.545188 4.413758 4.734834 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305668 0.0724291 0.0656209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9869576296 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= -0.000022 -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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 561. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 1363 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 561. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2790 367. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 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 -0.000000036 0.000000008 -0.000000023 2 9 0.000000195 0.000000699 0.000000400 3 9 0.000000103 0.000000860 0.000000180 4 8 0.000000035 0.000000129 -0.000000129 5 7 0.000000016 -0.000000002 0.000000513 6 7 0.000000327 -0.000000297 0.000000525 7 7 0.000000312 -0.000000073 0.000000837 8 7 -0.000000044 -0.000000144 -0.000000278 9 7 -0.000000473 -0.000001471 -0.000000828 10 6 0.000000273 -0.000000198 0.000000523 11 6 0.000000467 0.000000155 0.000000707 12 6 0.000000252 0.000000041 0.000000301 13 6 0.000000108 0.000000360 0.000000155 14 6 0.000000022 0.000000278 -0.000000063 15 6 -0.000000122 0.000000524 -0.000000249 16 6 -0.000000140 0.000000105 -0.000000184 17 6 -0.000000125 -0.000000215 -0.000000344 18 6 -0.000000259 -0.000000366 -0.000000081 19 6 -0.000000131 -0.000001458 -0.000000479 20 6 -0.000000214 -0.000000562 -0.000000382 21 6 -0.000000241 -0.000000789 -0.000000502 22 6 -0.000000356 -0.000000998 -0.000000485 23 6 -0.000000427 -0.000001006 -0.000000600 24 6 -0.000000317 -0.000000817 -0.000000749 25 6 -0.000000271 -0.000000586 -0.000000475 26 6 0.000000146 0.000000512 0.000000210 27 6 0.000000139 0.000000552 0.000000121 28 6 0.000000095 0.000000835 0.000000211 29 6 0.000000244 0.000000996 0.000000383 30 6 0.000000259 0.000000950 0.000000428 31 6 0.000000128 0.000000785 0.000000283 32 1 0.000000256 -0.000000441 0.000000640 33 1 0.000000340 0.000000342 0.000000765 34 1 -0.000000069 -0.000000066 0.000000010 35 1 0.000000049 0.000000487 0.000000063 36 1 -0.000000110 -0.000000390 -0.000000319 37 1 -0.000000159 -0.000000801 -0.000000333 38 1 -0.000000262 -0.000001229 -0.000000487 39 1 -0.000000303 -0.000000869 -0.000000624 40 1 -0.000000233 -0.000000430 -0.000000473 41 1 0.000000032 0.000000430 0.000000062 42 1 0.000000250 0.000001185 0.000000444 43 1 0.000000288 0.000001110 0.000000541 44 1 0.000000218 0.000000233 0.000000449 45 1 0.000000108 -0.000000063 0.000000339 46 1 -0.000000145 0.000000418 -0.000000382 47 1 -0.000000161 0.000000556 -0.000000398 48 1 -0.000000067 0.000000721 -0.000000226 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001471 RMS 0.000000481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000274 RMS 0.000000044 Search for a local minimum. Step number 188 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 188 DE= -1.86D-11 DEPred=-8.64D-12 R= 2.16D+00 Trust test= 2.16D+00 RLast= 6.26D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 -1 0 0 -1 ITU= -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00208 0.00314 0.00342 0.00420 0.00693 Eigenvalues --- 0.00849 0.00956 0.01331 0.01483 0.01655 Eigenvalues --- 0.01805 0.01915 0.02037 0.02072 0.02078 Eigenvalues --- 0.02139 0.02150 0.02169 0.02184 0.02194 Eigenvalues --- 0.02203 0.02211 0.02219 0.02236 0.02242 Eigenvalues --- 0.02261 0.02269 0.02286 0.02295 0.02405 Eigenvalues --- 0.02449 0.02500 0.03199 0.04546 0.04780 Eigenvalues --- 0.04888 0.05064 0.05448 0.05546 0.05598 Eigenvalues --- 0.05845 0.05929 0.06537 0.06701 0.07449 Eigenvalues --- 0.07472 0.08510 0.08659 0.09840 0.12720 Eigenvalues --- 0.14921 0.15364 0.15819 0.15903 0.15961 Eigenvalues --- 0.15993 0.16001 0.16002 0.16010 0.16019 Eigenvalues --- 0.16028 0.16098 0.16137 0.16943 0.18126 Eigenvalues --- 0.19091 0.19489 0.20764 0.21668 0.22109 Eigenvalues --- 0.22191 0.22859 0.23070 0.23505 0.23795 Eigenvalues --- 0.24234 0.24562 0.24804 0.24900 0.25010 Eigenvalues --- 0.25114 0.25378 0.25755 0.26233 0.26706 Eigenvalues --- 0.27493 0.28591 0.29548 0.29970 0.30756 Eigenvalues --- 0.32719 0.33564 0.34462 0.34500 0.34552 Eigenvalues --- 0.34685 0.34731 0.34786 0.35066 0.35349 Eigenvalues --- 0.35419 0.35446 0.35482 0.35496 0.35556 Eigenvalues --- 0.35679 0.35915 0.35996 0.36440 0.37006 Eigenvalues --- 0.39749 0.40964 0.41539 0.42242 0.42531 Eigenvalues --- 0.42975 0.44035 0.45490 0.45689 0.46795 Eigenvalues --- 0.46915 0.46964 0.47452 0.47718 0.47839 Eigenvalues --- 0.48076 0.48761 0.49269 0.51544 0.51823 Eigenvalues --- 0.52971 0.54203 0.54352 0.56791 0.59576 Eigenvalues --- 0.62415 0.68012 1.26607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 188 187 186 185 184 183 182 181 180 179 RFO step: Lambda=-3.59388852D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08477190D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002302 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 0.00000 0.00000 0.00000 0.00000 3.27903 R2 3.23777 -0.00000 0.00000 -0.00000 -0.00000 3.23777 R3 2.55707 0.00000 0.00000 0.00000 0.00000 2.55707 R4 2.53667 -0.00000 0.00000 0.00000 0.00000 2.53667 R5 2.64916 0.00000 0.00000 -0.00000 -0.00000 2.64916 R6 1.84578 0.00000 0.00000 0.00000 0.00000 1.84578 R7 2.54818 0.00000 0.00000 0.00000 0.00000 2.54818 R8 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R9 2.72919 -0.00000 0.00000 -0.00000 -0.00000 2.72919 R10 2.49586 0.00000 0.00000 -0.00000 -0.00000 2.49586 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49618 -0.00000 0.00000 -0.00000 -0.00000 2.49618 R13 2.46433 0.00000 0.00000 -0.00000 -0.00000 2.46433 R14 2.60306 0.00000 0.00000 0.00000 0.00000 2.60306 R15 2.19649 -0.00000 0.00000 -0.00000 -0.00000 2.19649 R16 2.04433 -0.00000 0.00000 -0.00000 -0.00000 2.04433 R17 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R18 2.93361 -0.00000 0.00000 -0.00000 -0.00000 2.93360 R19 2.06229 0.00000 0.00000 0.00000 0.00000 2.06229 R20 2.06255 0.00000 0.00000 0.00000 0.00000 2.06255 R21 2.95554 0.00000 0.00000 0.00000 0.00000 2.95554 R22 2.87914 0.00000 0.00000 0.00000 0.00000 2.87914 R23 2.89676 -0.00000 0.00000 -0.00000 -0.00000 2.89676 R24 2.84058 0.00000 0.00000 -0.00000 -0.00000 2.84058 R25 2.06661 0.00000 0.00000 -0.00000 -0.00000 2.06661 R26 2.06442 0.00000 0.00000 -0.00000 -0.00000 2.06442 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59095 -0.00000 0.00000 -0.00000 -0.00000 2.59094 R30 2.04201 -0.00000 0.00000 0.00000 0.00000 2.04201 R31 2.77577 -0.00000 0.00000 -0.00000 -0.00000 2.77577 R32 2.70034 0.00000 0.00000 0.00000 0.00000 2.70034 R33 2.64985 -0.00000 0.00000 -0.00000 -0.00000 2.64985 R34 2.64868 0.00000 0.00000 0.00000 0.00000 2.64868 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05052 -0.00000 0.00000 0.00000 0.00000 2.05052 R37 2.64918 0.00000 0.00000 -0.00000 -0.00000 2.64918 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64725 0.00000 0.00000 0.00000 0.00000 2.64725 R40 2.61851 0.00000 0.00000 -0.00000 -0.00000 2.61851 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 2.63625 0.00000 0.00000 -0.00000 -0.00000 2.63625 R44 2.63798 0.00000 0.00000 0.00000 0.00000 2.63798 R45 2.61936 -0.00000 0.00000 0.00000 0.00000 2.61936 R46 2.04628 0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61876 -0.00000 0.00000 -0.00000 -0.00000 2.61876 R48 2.62818 -0.00000 0.00000 0.00000 0.00000 2.62818 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61715 -0.00000 0.00000 -0.00000 -0.00000 2.61715 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56465 0.00000 0.00000 0.00000 0.00000 1.56465 A2 1.85758 -0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.01441 D103 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D104 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D105 -0.01260 -0.00000 0.00000 -0.00000 -0.00000 -0.01260 D106 3.12606 -0.00000 0.00000 -0.00000 -0.00000 3.12606 D107 -3.13848 -0.00000 0.00000 0.00000 0.00000 -3.13848 D108 0.00019 -0.00000 0.00000 0.00000 0.00000 0.00019 D109 3.14106 -0.00000 0.00000 -0.00000 -0.00000 3.14106 D110 -0.00037 -0.00000 0.00000 -0.00000 -0.00000 -0.00037 D111 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D112 -3.14090 0.00000 0.00000 0.00000 0.00000 -3.14090 D113 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14117 D114 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D115 0.00026 -0.00000 0.00000 -0.00000 -0.00000 0.00026 D116 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D117 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D120 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D121 3.13842 -0.00000 0.00000 -0.00000 -0.00000 3.13842 D122 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D123 -0.00389 0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14058 0.00000 0.00000 0.00000 0.00000 3.14058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000134 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.245012D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963929 7.975235 6.692536 2 9 0 -2.001263 10.812189 2.800645 3 9 0 2.380800 9.369825 -0.041603 4 8 0 1.081696 8.427953 4.472777 5 7 0 1.113054 11.199951 5.092893 6 7 0 2.115475 10.927999 5.952822 7 7 0 2.702475 12.609306 4.559583 8 7 0 -0.488442 7.381181 6.490044 9 7 0 3.763519 4.213863 11.973990 10 6 0 3.041946 11.797876 5.593174 11 6 0 1.480411 12.199225 4.271094 12 6 0 -0.110832 10.433493 5.113690 13 6 0 -0.055746 9.193706 4.181044 14 6 0 -1.351870 8.340587 4.376918 15 6 0 -1.362344 7.116070 3.454835 16 6 0 -1.474214 7.892834 5.806626 17 6 0 -2.183559 7.277741 8.049043 18 6 0 -0.863940 7.032996 7.768802 19 6 0 2.979739 4.694530 11.262891 20 6 0 0.123598 6.439554 8.679946 21 6 0 -0.114756 6.363687 10.059697 22 6 0 0.815710 5.790199 10.909673 23 6 0 2.015252 5.284742 10.389201 24 6 0 2.268859 5.362395 9.013676 25 6 0 1.328746 5.935226 8.172194 26 6 0 0.065417 9.648017 2.731834 27 6 0 1.181932 9.294133 1.974007 28 6 0 1.294473 9.726231 0.661792 29 6 0 0.328225 10.510809 0.052519 30 6 0 -0.790359 10.871022 0.796340 31 6 0 -0.900855 10.438655 2.107410 32 1 0 3.995472 11.851803 6.101305 33 1 0 0.834167 12.593246 3.499042 34 1 0 0.907118 7.988416 5.327387 35 1 0 -2.211776 8.973374 4.140049 36 1 0 -2.733600 7.070147 8.955699 37 1 0 -1.028445 6.771523 10.479527 38 1 0 0.624311 5.738340 11.976029 39 1 0 3.197525 4.971554 8.611789 40 1 0 1.519875 5.989428 7.106318 41 1 0 1.956959 8.682337 2.418515 42 1 0 0.450743 10.829937 -0.976320 43 1 0 -1.578962 11.482783 0.372262 44 1 0 -0.940228 11.085488 4.834447 45 1 0 -0.254948 10.108832 6.145725 46 1 0 -0.479313 6.499201 3.636939 47 1 0 -2.254893 6.511460 3.634819 48 1 0 -1.362583 7.423909 2.406341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911400 0.000000 3 F 8.709744 5.418604 0.000000 4 O 4.636740 4.240901 4.791078 0.000000 5 N 5.438698 3.886352 5.596392 2.840687 0.000000 6 N 5.921683 5.186248 6.199310 3.083742 1.348438 7 N 7.624449 5.333727 5.636366 4.485329 2.190196 8 N 2.553808 5.260429 7.406057 2.762323 4.370335 9 N 9.343459 12.685459 13.148016 9.012154 10.157750 10 C 7.203590 5.848398 6.171164 4.056385 2.080486 11 C 6.592240 4.025933 5.235987 3.797650 1.344937 12 C 4.083619 3.011199 5.823803 2.419728 1.444225 13 C 4.031103 2.882711 4.878374 1.401878 2.494510 14 C 2.845049 3.002527 5.874988 2.437019 3.842451 15 C 3.712943 3.807555 5.596036 2.954754 5.048655 16 C 1.735187 4.223309 7.158521 2.932265 4.259154 17 C 1.713355 6.330185 9.522014 4.977404 5.915253 18 C 2.540889 6.344950 8.774482 4.073718 5.332214 19 C 8.184030 11.569172 12.247804 7.977885 9.158269 20 C 3.980067 7.628968 9.473483 4.750995 6.042132 21 C 4.696024 8.720202 10.830556 6.075061 7.040320 22 C 6.069950 9.945454 11.627282 6.961474 7.949136 23 C 6.759905 10.211329 11.208176 6.764271 7.990903 24 C 6.292590 9.302470 9.903035 5.605958 7.126394 25 C 4.977758 7.982936 8.964918 4.467707 6.102946 26 C 5.259495 2.373014 3.623582 2.356324 3.013411 27 C 6.418113 3.622230 2.346423 2.646539 3.655727 28 C 7.587480 4.076257 1.342347 4.031676 4.673267 29 C 7.833086 3.615181 2.350270 4.944157 5.147451 30 C 6.919185 2.342432 3.607214 4.794723 4.710790 31 C 5.598937 1.353145 4.065700 3.683530 3.680830 32 H 7.988153 6.923582 6.819289 4.781731 3.122521 33 H 6.778640 3.420466 5.031768 4.284752 2.135278 34 H 4.104729 4.776693 5.736383 0.976743 3.226663 35 H 2.842043 2.284635 6.223757 3.354870 4.113399 36 H 2.448294 7.240435 10.601748 6.041251 6.839101 37 H 4.419991 8.731471 11.360823 6.578563 7.294711 38 H 6.767160 10.808573 12.676609 7.983859 8.800319 39 H 7.118226 9.742167 9.741305 5.792655 7.451214 40 H 4.921294 7.361810 7.953681 3.615790 5.600797 41 H 6.556095 4.511077 2.589298 2.247396 3.768668 42 H 8.866829 4.503122 2.594367 5.988346 6.116446 43 H 7.359816 2.554423 4.507282 5.764140 5.441626 44 H 4.149884 2.310160 6.143988 3.358791 2.072646 45 H 3.491391 3.838474 6.765821 2.722265 2.042162 46 H 4.205789 4.649471 5.472879 2.618293 5.172281 47 H 3.463381 4.388217 6.570843 3.938012 5.954074 48 H 4.608660 3.470422 4.877698 3.354514 5.254031 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432709 6.421987 0.000000 9 N 9.167885 11.250897 7.627892 0.000000 10 C 1.320751 1.357191 5.724965 9.937441 0.000000 11 C 2.201712 1.320921 5.658063 11.327542 2.085035 12 C 2.430046 3.599429 3.369503 10.037833 3.468639 13 C 3.295629 4.406517 2.967146 10.005780 4.286200 14 C 4.604417 5.890079 2.476140 10.045524 5.721691 15 C 5.732884 6.922345 3.169618 10.357281 6.774184 16 C 4.703134 6.422223 1.304069 8.888478 5.974163 17 C 6.016662 8.029648 2.305341 7.756307 7.332723 18 C 5.229316 7.356197 1.377481 6.858899 6.534018 19 C 8.234070 10.375687 6.482780 1.162331 9.088844 20 C 5.617020 7.854542 2.461083 5.390125 6.837875 21 C 6.532480 8.786114 3.730598 4.829832 7.710059 22 C 7.256497 9.507037 4.874952 3.508159 8.325472 23 C 7.178986 9.386477 5.085957 2.591289 8.153336 24 C 6.353605 8.517317 4.248167 3.509500 7.328910 25 C 5.520175 7.712420 2.867506 4.831652 6.630013 26 C 4.026892 4.366231 4.423737 11.341227 4.654986 27 C 4.401362 4.470752 5.181132 11.509709 4.777735 28 C 5.487558 5.048501 6.530434 12.823736 5.627069 29 C 6.179150 5.509481 7.204390 13.913096 6.302355 30 C 5.919158 5.420656 6.684939 13.783883 6.209286 31 C 4.911711 4.869175 5.359638 12.563989 5.435413 32 H 2.099964 2.150013 6.343743 9.637446 1.081812 33 H 3.230455 2.148390 6.153131 12.272730 3.145201 34 H 3.239204 5.016518 1.915227 8.159878 4.374943 35 H 5.082500 6.127468 3.320759 10.942017 6.139298 36 H 6.885770 8.919587 3.349169 7.712392 8.186265 37 H 6.903012 9.112914 4.071764 5.633645 8.106094 38 H 8.089199 10.321463 5.833796 3.489794 9.127090 39 H 6.612123 8.660294 4.888196 3.492683 7.465583 40 H 5.106346 7.190770 2.519942 5.646309 6.192283 41 H 4.190400 4.534430 4.924463 10.702243 4.578454 42 H 7.126988 6.235597 8.277836 14.915007 7.128077 43 H 6.715601 6.093719 7.445779 14.696237 6.979254 44 H 3.257743 3.958137 4.082525 10.968935 4.115929 45 H 2.515383 4.185040 2.759195 9.212351 3.745357 46 H 5.631207 6.950426 2.986332 9.629684 6.655981 47 H 6.631672 7.912926 3.468295 10.537647 7.735493 48 H 6.078903 6.931774 4.176431 11.319064 6.977634 11 12 13 14 15 11 C 0.000000 12 C 2.521871 0.000000 13 C 3.376541 1.552397 0.000000 14 C 4.787703 2.542295 1.564006 0.000000 15 C 5.880986 3.914509 2.559521 1.532902 0.000000 16 C 5.443590 2.965455 2.519293 1.503169 2.479274 17 C 7.205455 4.782391 4.812476 3.912269 4.669826 18 C 6.664823 4.379517 4.265425 3.667799 4.343457 19 C 10.365986 8.961026 8.922405 8.914773 9.256526 20 C 7.379210 5.359542 5.278034 4.930211 5.474256 21 C 8.372932 6.405179 6.524650 6.142684 6.763635 22 C 9.251388 7.484122 7.590635 7.340284 7.878861 23 C 9.248101 7.672084 7.623007 7.538119 7.927631 24 C 8.357990 6.825603 6.590680 6.593847 6.867439 25 C 7.381008 5.626832 5.335147 5.232168 5.557862 26 C 3.298514 2.514215 1.523577 2.534635 2.995327 27 C 3.715542 3.581479 2.532379 3.619860 3.661987 28 C 4.379193 4.721706 3.806811 4.767106 4.655395 29 C 4.687713 5.080768 4.350507 5.121817 5.094902 30 C 4.358260 4.392346 3.848281 4.420287 4.636209 31 C 3.667637 3.108357 2.562043 3.123455 3.614982 32 H 3.129842 4.455190 5.212029 6.625422 7.624773 33 H 1.081178 2.857384 3.579657 4.861536 5.901362 34 H 4.378965 2.657121 1.921961 2.475972 3.068859 35 H 4.904644 2.737497 2.167647 1.093602 2.154213 36 H 8.124707 5.740387 5.871775 4.948579 5.669388 37 H 8.619684 6.560811 6.817917 6.309390 7.041058 38 H 10.091678 8.347250 8.553585 8.271848 8.857521 39 H 8.604031 7.281120 6.931223 7.069760 7.210099 40 H 6.826539 5.136096 4.615973 4.607004 4.786421 41 H 4.003455 3.821816 2.723782 3.860114 3.813780 42 H 5.520010 6.128683 5.434352 6.172798 6.059309 43 H 5.007388 5.073219 4.697540 5.095315 5.349520 44 H 2.723466 1.091316 2.188169 2.813053 4.223481 45 H 3.300826 1.091453 2.176489 2.731044 4.174187 46 H 6.060771 4.218439 2.781334 2.167862 1.092443 47 H 6.834326 4.708121 3.511275 2.170684 1.092973 48 H 5.862044 4.237242 2.826584 2.173382 1.092752 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735481 6.607680 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719643 3.026247 2.501490 3.716135 1.402241 22 C 5.975443 4.403589 3.772378 2.451178 2.423296 23 C 6.322856 5.203690 4.267625 1.428958 2.798838 24 C 5.540657 4.941972 3.762319 2.451604 2.423591 25 C 4.157491 3.762154 2.485095 3.717191 1.401621 26 C 3.860761 6.240898 5.750920 10.286361 6.758525 27 C 4.869058 7.231765 6.548128 10.520068 7.364667 28 C 6.123422 8.524276 7.900750 11.855017 8.744369 29 C 6.573608 8.983662 8.547366 12.904730 9.541986 30 C 5.868580 8.213062 7.959340 12.724440 9.089801 31 C 4.527046 6.851256 6.606908 11.483763 7.761479 32 H 6.758531 7.930710 7.043816 8.882581 7.136753 33 H 5.722538 7.619959 7.213238 11.281425 8.075556 34 H 2.430956 4.179085 3.163855 7.097580 3.775252 35 H 2.118737 4.261010 4.330079 9.797715 5.699552 36 H 3.489918 1.080586 2.214890 6.603706 2.938923 37 H 4.826184 2.738211 2.728270 4.581822 2.162382 38 H 6.863467 5.067061 4.646696 2.673227 3.406842 39 H 6.182877 5.881432 4.632026 2.674418 3.407154 40 H 3.778455 4.032853 2.685236 4.591848 2.151397 41 H 4.886262 7.128788 6.269240 9.755597 6.899044 42 H 7.638088 10.050613 9.624048 13.922547 10.612538 43 H 6.513910 8.773875 8.661447 13.618661 9.866635 44 H 3.379840 5.135995 5.003894 9.876000 6.124075 45 H 2.551910 3.918831 3.530725 8.121777 4.475397 46 H 2.763980 4.793458 4.183917 8.566039 5.079270 47 H 2.689684 4.480809 4.392785 9.428154 5.578145 48 H 3.434282 5.703986 5.399764 10.234439 6.521949 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426822 1.400863 0.000000 25 C 2.414528 2.788912 2.410298 1.385655 0.000000 26 C 8.032239 9.073189 9.026366 7.917275 6.706589 27 C 8.697546 9.605093 9.358693 8.136149 7.051336 28 C 10.080340 10.988204 10.717687 9.473460 8.413028 29 C 10.841516 11.849033 11.704906 10.515444 9.373693 30 C 10.323870 11.431261 11.449933 10.355115 9.124468 31 C 8.970072 10.101217 10.181088 9.138491 7.876141 32 H 7.917213 8.365067 8.089105 7.319530 6.812187 33 H 9.096706 10.059784 10.113530 9.206234 8.149368 34 H 5.106734 6.000203 5.844636 4.726421 3.533594 35 H 6.800750 8.070074 8.397956 7.541054 6.166347 36 H 2.928522 4.248986 5.272020 5.286244 4.290057 37 H 1.085087 2.132822 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158354 3.409019 3.873519 39 H 3.873717 3.409325 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394010 2.142933 1.084233 41 H 8.249594 9.042493 8.664807 7.390226 6.406723 42 H 11.918928 12.915455 12.742524 11.532544 10.412703 43 H 11.054205 12.213803 12.315565 11.266717 10.003454 44 H 7.090843 8.248138 8.557967 7.779331 6.543241 45 H 5.418943 6.518597 6.814158 6.092899 4.902413 46 H 6.434523 7.421080 7.300055 6.144434 4.914843 47 H 6.773558 7.929207 8.084593 7.121571 5.810532 48 H 7.826558 8.928641 8.928150 7.816270 6.534868 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395957 2.380279 2.723385 2.395500 1.384939 32 H 5.626308 5.611797 6.434419 7.199637 7.211710 33 H 3.139102 3.651139 4.059760 4.058453 3.593012 34 H 3.193686 3.609097 4.993778 5.875527 5.632161 35 H 2.761126 4.038797 4.995883 5.052050 4.099010 36 H 7.294958 8.307920 9.595262 10.023948 9.208582 37 H 8.336516 9.142931 10.512572 11.159986 10.517922 38 H 10.052516 10.629913 12.015171 12.846564 12.382696 39 H 8.139612 8.173583 9.456797 10.591380 10.572994 40 H 5.885306 6.113583 7.452946 8.462800 8.305598 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411441 3.870182 3.380227 2.164331 1.084430 44 H 2.738362 3.986807 4.924685 4.980568 4.046574 45 H 3.459716 4.486824 5.711445 6.134234 5.429872 46 H 3.321292 3.651948 4.734082 5.439961 5.222889 47 H 4.004648 4.723699 5.636634 5.958201 5.404406 48 H 2.663040 3.187351 3.924803 4.234177 3.847354 31 32 33 34 35 31 C 0.000000 32 H 6.474736 0.000000 33 H 3.096644 4.161173 0.000000 34 H 4.431782 5.006260 4.955061 0.000000 35 H 2.827929 7.117711 4.774111 3.479571 0.000000 36 H 7.848877 8.734542 8.544513 5.221369 5.204331 37 H 9.140923 8.379607 9.278413 5.636646 6.814500 38 H 11.036699 9.124228 10.903810 7.024760 8.939319 39 H 9.433603 7.367298 9.477122 5.013454 8.079082 40 H 7.116504 6.442521 7.555994 2.745181 5.623869 41 H 3.368759 5.269155 4.209918 3.169421 4.519594 42 H 3.389588 7.981358 4.825467 6.929591 6.059130 43 H 2.135596 8.002026 4.102812 6.553202 4.570974 44 H 2.802976 5.152989 2.684235 3.639716 2.561259 45 H 4.102922 4.594126 3.789910 2.552692 3.023438 46 H 4.246934 7.399132 6.235514 2.645291 3.062039 47 H 4.425975 8.583116 6.822672 3.878723 2.513591 48 H 3.064514 7.871960 5.722041 3.742021 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306249 0.000000 38 H 4.708680 2.457353 0.000000 39 H 6.300843 4.958543 4.304358 0.000000 40 H 4.762375 4.299319 4.957738 2.473262 0.000000 41 H 8.205808 8.805893 10.089060 7.325678 5.423863 42 H 11.086977 12.243167 13.918255 11.567078 9.481698 43 H 9.720079 11.164938 13.133942 11.536929 9.226442 44 H 6.026929 7.105280 9.057702 8.292738 6.097814 45 H 4.824239 5.524289 7.339397 6.662783 4.587181 46 H 5.804912 6.869986 8.446142 6.371968 4.036485 47 H 5.371505 6.958580 8.857952 7.541247 5.154871 48 H 6.700667 8.106392 9.918055 8.081845 5.697024 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953018 2.522813 0.000000 44 H 4.472757 5.980394 4.525143 0.000000 45 H 4.562841 7.193157 6.080594 1.772827 0.000000 46 H 3.490853 6.395501 6.058335 4.762405 4.401566 47 H 4.892013 6.872576 5.984581 4.908074 4.821360 48 H 3.550091 5.131430 4.545190 4.413757 4.734835 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305668 0.0724291 0.0656209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9871266450 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= 0.000027 0.000005 -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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1464. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1363 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1901. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2207 1156. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 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 -0.000000057 0.000000120 -0.000000270 2 9 0.000000254 0.000000686 0.000000423 3 9 0.000000127 0.000000835 0.000000165 4 8 -0.000000021 0.000000133 0.000000109 5 7 0.000000527 0.000000017 0.000000472 6 7 0.000000032 -0.000000190 0.000000383 7 7 0.000000414 0.000000019 0.000000712 8 7 -0.000000162 -0.000000118 -0.000000122 9 7 -0.000000393 -0.000001529 -0.000000746 10 6 0.000000295 -0.000000318 0.000000759 11 6 0.000000162 0.000000077 0.000000687 12 6 0.000000021 0.000000180 0.000000416 13 6 0.000000009 0.000000156 0.000000061 14 6 -0.000000028 0.000000429 -0.000000043 15 6 -0.000000075 0.000000507 -0.000000308 16 6 -0.000000014 0.000000085 -0.000000051 17 6 -0.000000114 -0.000000346 -0.000000117 18 6 0.000000003 -0.000000256 -0.000000571 19 6 -0.000000517 -0.000001213 -0.000000807 20 6 -0.000000177 -0.000000613 -0.000000398 21 6 -0.000000187 -0.000000846 -0.000000322 22 6 -0.000000266 -0.000001082 -0.000000503 23 6 -0.000000246 -0.000001088 -0.000000663 24 6 -0.000000264 -0.000000841 -0.000000435 25 6 -0.000000262 -0.000000576 -0.000000458 26 6 0.000000066 0.000000555 0.000000214 27 6 0.000000041 0.000000609 0.000000180 28 6 0.000000203 0.000000777 0.000000259 29 6 0.000000173 0.000001024 0.000000354 30 6 0.000000212 0.000000985 0.000000419 31 6 0.000000254 0.000000662 0.000000437 32 1 0.000000313 -0.000000426 0.000000655 33 1 0.000000392 0.000000294 0.000000758 34 1 -0.000000028 0.000000003 -0.000000187 35 1 0.000000040 0.000000435 0.000000067 36 1 -0.000000213 -0.000000379 -0.000000270 37 1 -0.000000217 -0.000000837 -0.000000332 38 1 -0.000000304 -0.000001250 -0.000000531 39 1 -0.000000347 -0.000000804 -0.000000652 40 1 -0.000000219 -0.000000394 -0.000000446 41 1 0.000000044 0.000000421 0.000000015 42 1 0.000000242 0.000001192 0.000000413 43 1 0.000000301 0.000001111 0.000000529 44 1 0.000000226 0.000000223 0.000000495 45 1 0.000000175 -0.000000111 0.000000225 46 1 -0.000000182 0.000000397 -0.000000386 47 1 -0.000000159 0.000000571 -0.000000387 48 1 -0.000000076 0.000000712 -0.000000203 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001529 RMS 0.000000482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000161 RMS 0.000000044 Search for a local minimum. Step number 189 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 189 DE= 3.73D-11 DEPred=-1.25D-11 R=-3.00D+00 Trust test=-3.00D+00 RLast= 7.53D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 -1 0 0 ITU= -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00208 0.00314 0.00342 0.00420 0.00693 Eigenvalues --- 0.00849 0.00956 0.01331 0.01483 0.01655 Eigenvalues --- 0.01805 0.01915 0.02037 0.02072 0.02078 Eigenvalues --- 0.02139 0.02150 0.02169 0.02184 0.02194 Eigenvalues --- 0.02203 0.02211 0.02219 0.02236 0.02242 Eigenvalues --- 0.02261 0.02269 0.02286 0.02295 0.02405 Eigenvalues --- 0.02449 0.02500 0.03199 0.04546 0.04780 Eigenvalues --- 0.04888 0.05064 0.05448 0.05546 0.05598 Eigenvalues --- 0.05845 0.05929 0.06537 0.06701 0.07449 Eigenvalues --- 0.07472 0.08510 0.08659 0.09840 0.12720 Eigenvalues --- 0.14921 0.15364 0.15819 0.15903 0.15961 Eigenvalues --- 0.15993 0.16001 0.16002 0.16010 0.16019 Eigenvalues --- 0.16028 0.16098 0.16137 0.16943 0.18126 Eigenvalues --- 0.19091 0.19489 0.20764 0.21668 0.22109 Eigenvalues --- 0.22191 0.22859 0.23070 0.23505 0.23795 Eigenvalues --- 0.24234 0.24562 0.24804 0.24900 0.25010 Eigenvalues --- 0.25114 0.25378 0.25755 0.26233 0.26706 Eigenvalues --- 0.27493 0.28591 0.29548 0.29970 0.30756 Eigenvalues --- 0.32719 0.33564 0.34462 0.34500 0.34552 Eigenvalues --- 0.34685 0.34731 0.34786 0.35066 0.35349 Eigenvalues --- 0.35419 0.35446 0.35482 0.35496 0.35556 Eigenvalues --- 0.35679 0.35915 0.35996 0.36440 0.37006 Eigenvalues --- 0.39749 0.40964 0.41539 0.42242 0.42531 Eigenvalues --- 0.42975 0.44035 0.45490 0.45689 0.46795 Eigenvalues --- 0.46915 0.46964 0.47452 0.47718 0.47839 Eigenvalues --- 0.48076 0.48761 0.49269 0.51544 0.51823 Eigenvalues --- 0.52971 0.54203 0.54352 0.56791 0.59576 Eigenvalues --- 0.62415 0.68012 1.26607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 189 188 187 186 185 184 183 182 181 180 RFO step: Lambda=-3.40441718D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08477194D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002200 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 -0.00000 0.00000 -0.00000 -0.00000 3.27903 R2 3.23777 0.00000 0.00000 0.00000 0.00000 3.23777 R3 2.55707 -0.00000 0.00000 -0.00000 -0.00000 2.55707 R4 2.53667 0.00000 0.00000 -0.00000 -0.00000 2.53667 R5 2.64916 -0.00000 0.00000 0.00000 0.00000 2.64916 R6 1.84578 -0.00000 0.00000 -0.00000 -0.00000 1.84578 R7 2.54818 -0.00000 0.00000 -0.00000 -0.00000 2.54818 R8 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R9 2.72919 0.00000 0.00000 0.00000 0.00000 2.72919 R10 2.49586 -0.00000 0.00000 0.00000 0.00000 2.49586 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49618 0.00000 0.00000 0.00000 0.00000 2.49618 R13 2.46433 -0.00000 0.00000 0.00000 0.00000 2.46433 R14 2.60306 -0.00000 0.00000 -0.00000 -0.00000 2.60306 R15 2.19649 0.00000 0.00000 0.00000 0.00000 2.19649 R16 2.04433 0.00000 0.00000 0.00000 0.00000 2.04433 R17 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R18 2.93360 0.00000 0.00000 0.00000 0.00000 2.93361 R19 2.06229 -0.00000 0.00000 -0.00000 -0.00000 2.06229 R20 2.06255 -0.00000 0.00000 -0.00000 -0.00000 2.06255 R21 2.95554 -0.00000 0.00000 -0.00000 -0.00000 2.95554 R22 2.87914 -0.00000 0.00000 -0.00000 -0.00000 2.87914 R23 2.89676 0.00000 0.00000 0.00000 0.00000 2.89676 R24 2.84058 -0.00000 0.00000 0.00000 0.00000 2.84058 R25 2.06661 -0.00000 0.00000 0.00000 0.00000 2.06661 R26 2.06442 -0.00000 0.00000 -0.00000 -0.00000 2.06442 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06500 -0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59094 0.00000 0.00000 0.00000 0.00000 2.59095 R30 2.04201 0.00000 0.00000 0.00000 0.00000 2.04201 R31 2.77577 0.00000 0.00000 0.00000 0.00000 2.77577 R32 2.70034 -0.00000 0.00000 -0.00000 -0.00000 2.70034 R33 2.64985 0.00000 0.00000 0.00000 0.00000 2.64985 R34 2.64868 -0.00000 0.00000 -0.00000 -0.00000 2.64868 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05052 0.00000 0.00000 -0.00000 -0.00000 2.05052 R37 2.64918 -0.00000 0.00000 0.00000 0.00000 2.64918 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64725 -0.00000 0.00000 -0.00000 -0.00000 2.64725 R40 2.61851 -0.00000 0.00000 0.00000 0.00000 2.61851 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 2.63625 -0.00000 0.00000 0.00000 0.00000 2.63625 R44 2.63798 -0.00000 0.00000 -0.00000 -0.00000 2.63798 R45 2.61936 0.00000 0.00000 -0.00000 -0.00000 2.61936 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61876 0.00000 0.00000 0.00000 0.00000 2.61876 R48 2.62818 0.00000 0.00000 -0.00000 -0.00000 2.62818 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61715 0.00000 0.00000 0.00000 0.00000 2.61715 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56465 -0.00000 0.00000 -0.00000 -0.00000 1.56465 A2 1.85758 0.00000 0.00000 -0.00000 -0.00000 1.85758 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.11036 -0.00000 0.00000 -0.00000 -0.00000 2.11036 A5 2.25826 0.00000 0.00000 0.00000 0.00000 2.25826 A6 1.78747 0.00000 0.00000 0.00000 0.00000 1.78747 A7 1.78454 -0.00000 0.00000 0.00000 0.00000 1.78454 A8 1.96018 -0.00000 0.00000 0.00000 0.00000 1.96018 A9 2.01053 -0.00000 0.00000 -0.00000 -0.00000 2.01053 A10 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A11 2.15121 0.00000 0.00000 0.00000 0.00000 2.15121 A12 1.92827 -0.00000 0.00000 -0.00000 -0.00000 1.92827 A13 2.14580 0.00000 0.00000 0.00000 0.00000 2.14580 A14 2.20906 0.00000 0.00000 0.00000 0.00000 2.20906 A15 1.96613 -0.00000 0.00000 -0.00000 -0.00000 1.96613 A16 1.90001 0.00000 0.00000 0.00000 0.00000 1.90001 A17 1.85811 0.00000 0.00000 -0.00000 -0.00000 1.85811 A18 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A19 1.91261 0.00000 0.00000 -0.00000 -0.00000 1.91261 A20 1.89580 -0.00000 0.00000 0.00000 0.00000 1.89580 A21 1.91772 -0.00000 0.00000 -0.00000 -0.00000 1.91772 A22 1.92664 -0.00000 0.00000 0.00000 0.00000 1.92664 A23 1.87161 0.00000 0.00000 0.00000 0.00000 1.87161 A24 1.90814 0.00000 0.00000 0.00000 0.00000 1.90814 A25 1.91361 -0.00000 0.00000 0.00000 0.00000 1.91361 A26 1.92589 -0.00000 0.00000 -0.00000 -0.00000 1.92589 A27 1.94557 -0.00000 0.00000 0.00000 0.00000 1.94557 A28 1.92735 0.00000 0.00000 0.00000 0.00000 1.92735 A29 1.88481 0.00000 0.00000 0.00000 0.00000 1.88481 A30 1.91094 -0.00000 0.00000 -0.00000 -0.00000 1.91094 A31 1.90346 -0.00000 0.00000 -0.00000 -0.00000 1.90346 A32 1.89059 0.00000 0.00000 -0.00000 -0.00000 1.89059 A33 1.92333 0.00000 0.00000 0.00000 0.00000 1.92333 A34 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A35 1.93064 -0.00000 0.00000 0.00000 0.00000 1.93064 A36 1.89681 -0.00000 0.00000 -0.00000 -0.00000 1.89681 A37 1.89567 -0.00000 0.00000 0.00000 0.00000 1.89567 A38 1.88984 0.00000 0.00000 -0.00000 -0.00000 1.88984 A39 1.98237 0.00000 0.00000 0.00000 0.00000 1.98237 A40 2.14282 -0.00000 0.00000 -0.00000 -0.00000 2.14282 A41 2.15772 0.00000 0.00000 0.00000 0.00000 2.15772 A42 1.92753 -0.00000 0.00000 -0.00000 -0.00000 1.92753 A43 2.10675 -0.00000 0.00000 -0.00000 -0.00000 2.10674 A44 2.24865 0.00000 0.00000 0.00000 0.00000 2.24865 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08828 0.00000 0.00000 0.00000 0.00000 2.08828 A47 2.20485 -0.00000 0.00000 -0.00000 -0.00000 2.20485 A48 2.11523 0.00000 0.00000 0.00000 0.00000 2.11523 A49 2.09293 0.00000 0.00000 0.00000 0.00000 2.09293 A50 2.07503 -0.00000 0.00000 -0.00000 -0.00000 2.07503 A51 2.10856 -0.00000 0.00000 0.00000 0.00000 2.10856 A52 2.09844 0.00000 0.00000 0.00000 0.00000 2.09844 A53 2.07604 0.00000 0.00000 -0.00000 -0.00000 2.07604 A54 2.09029 -0.00000 0.00000 0.00000 0.00000 2.09029 A55 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A56 2.09297 0.00000 0.00000 -0.00000 -0.00000 2.09297 A57 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09377 A58 2.09562 0.00000 0.00000 0.00000 0.00000 2.09562 A59 2.09378 0.00000 0.00000 -0.00000 -0.00000 2.09378 A60 2.09023 -0.00000 0.00000 -0.00000 -0.00000 2.09023 A61 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A62 2.09994 -0.00000 0.00000 -0.00000 -0.00000 2.09994 A63 2.10844 0.00000 0.00000 0.00000 0.00000 2.10844 A64 2.08255 0.00000 0.00000 0.00000 0.00000 2.08255 A65 2.09216 -0.00000 0.00000 -0.00000 -0.00000 2.09216 A66 2.09985 0.00000 0.00000 0.00000 0.00000 2.09985 A67 2.14042 -0.00000 0.00000 -0.00000 -0.00000 2.14042 A68 2.04281 0.00000 0.00000 0.00000 0.00000 2.04281 A69 2.09460 0.00000 0.00000 0.00000 0.00000 2.09460 A70 2.08652 0.00000 0.00000 0.00000 0.00000 2.08652 A71 2.10207 -0.00000 0.00000 -0.00000 -0.00000 2.10207 A72 2.07032 0.00000 0.00000 0.00000 0.00000 2.07032 A73 2.07625 0.00000 0.00000 0.00000 0.00000 2.07626 A74 2.13661 -0.00000 0.00000 -0.00000 -0.00000 2.13661 A75 2.06268 -0.00000 0.00000 0.00000 0.00000 2.06268 A76 2.10028 0.00000 0.00000 0.00000 0.00000 2.10028 A77 2.12022 0.00000 0.00000 -0.00000 -0.00000 2.12022 A78 2.08244 -0.00000 0.00000 -0.00000 -0.00000 2.08244 A79 2.11981 -0.00000 0.00000 -0.00000 -0.00000 2.11981 A80 2.08094 0.00000 0.00000 0.00000 0.00000 2.08094 A81 2.08299 -0.00000 0.00000 -0.00000 -0.00000 2.08299 A82 2.05295 0.00000 0.00000 0.00000 0.00000 2.05295 A83 2.14724 0.00000 0.00000 0.00000 0.00000 2.14724 A84 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 A85 3.14243 0.00000 0.00000 0.00000 0.00000 3.14243 D1 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D2 3.11764 -0.00000 0.00000 -0.00001 -0.00001 3.11764 D3 0.00680 0.00000 0.00000 0.00000 0.00000 0.00680 D4 -3.11240 0.00000 0.00000 -0.00000 -0.00000 -3.11241 D5 1.26821 0.00000 0.00000 0.00000 0.00000 1.26821 D6 -0.83759 -0.00000 0.00000 0.00000 0.00000 -0.83759 D7 -2.93622 0.00000 0.00000 0.00000 0.00000 -2.93621 D8 0.00279 0.00000 0.00000 -0.00000 -0.00000 0.00279 D9 3.11013 0.00000 0.00000 0.00000 0.00000 3.11014 D10 -0.00386 0.00000 0.00000 0.00000 0.00000 -0.00386 D11 -3.13549 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-0.00000 -0.00000 0.00106 D121 3.13842 -0.00000 0.00000 0.00000 0.00000 3.13842 D122 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D123 -0.00389 -0.00000 0.00000 0.00000 0.00000 -0.00389 D124 3.14058 -0.00000 0.00000 -0.00000 -0.00000 3.14058 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 0.000022 0.000004 NO Predicted change in Energy=-1.170624D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963928 7.975237 6.692538 2 9 0 -2.001262 10.812195 2.800646 3 9 0 2.380789 9.369810 -0.041611 4 8 0 1.081695 8.427957 4.472777 5 7 0 1.113062 11.199952 5.092889 6 7 0 2.115473 10.928006 5.952831 7 7 0 2.702494 12.609292 4.559575 8 7 0 -0.488441 7.381189 6.490048 9 7 0 3.763519 4.213862 11.973991 10 6 0 3.041952 11.797875 5.593180 11 6 0 1.480431 12.199213 4.271079 12 6 0 -0.110829 10.433500 5.113687 13 6 0 -0.055747 9.193710 4.181044 14 6 0 -1.351871 8.340594 4.376922 15 6 0 -1.362350 7.116076 3.454841 16 6 0 -1.474213 7.892842 5.806631 17 6 0 -2.183560 7.277739 8.049044 18 6 0 -0.863939 7.032998 7.768804 19 6 0 2.979739 4.694530 11.262892 20 6 0 0.123598 6.439555 8.679949 21 6 0 -0.114773 6.363651 10.059695 22 6 0 0.815693 5.790161 10.909670 23 6 0 2.015252 5.284742 10.389202 24 6 0 2.268877 5.362432 9.013683 25 6 0 1.328764 5.935263 8.172202 26 6 0 0.065414 9.648017 2.731832 27 6 0 1.181926 9.294128 1.974003 28 6 0 1.294465 9.726221 0.661786 29 6 0 0.328216 10.510800 0.052514 30 6 0 -0.790363 10.871020 0.796338 31 6 0 -0.900857 10.438656 2.107409 32 1 0 3.995473 11.851804 6.101320 33 1 0 0.834197 12.593226 3.499016 34 1 0 0.907117 7.988422 5.327388 35 1 0 -2.211777 8.973383 4.140054 36 1 0 -2.733603 7.070144 8.955699 37 1 0 -1.028476 6.771456 10.479522 38 1 0 0.624280 5.738273 11.976021 39 1 0 3.197557 4.971620 8.611800 40 1 0 1.519906 5.989494 7.106329 41 1 0 1.956952 8.682330 2.418510 42 1 0 0.450733 10.829926 -0.976326 43 1 0 -1.578966 11.482782 0.372261 44 1 0 -0.940222 11.085498 4.834443 45 1 0 -0.254944 10.108841 6.145722 46 1 0 -0.479321 6.499204 3.636943 47 1 0 -2.254901 6.511469 3.634827 48 1 0 -1.362591 7.423913 2.406345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911403 0.000000 3 F 8.709742 5.418604 0.000000 4 O 4.636741 4.240900 4.791079 0.000000 5 N 5.438705 3.886353 5.596395 2.840683 0.000000 6 N 5.921684 5.186250 6.199331 3.083748 1.348438 7 N 7.624457 5.333733 5.636369 4.485319 2.190196 8 N 2.553808 5.260429 7.406056 2.762323 4.370333 9 N 9.343459 12.685462 13.148021 9.012157 10.157753 10 C 7.203593 5.848403 6.171184 4.056385 2.080486 11 C 6.592251 4.025938 5.235978 3.797637 1.344936 12 C 4.083627 3.011197 5.823804 2.419728 1.444226 13 C 4.031105 2.882710 4.878374 1.401878 2.494510 14 C 2.845048 3.002526 5.874986 2.437019 3.842451 15 C 3.712936 3.807555 5.596032 2.954756 5.048654 16 C 1.735187 4.223310 7.158520 2.932265 4.259154 17 C 1.713355 6.330189 9.522013 4.977406 5.915262 18 C 2.540889 6.344953 8.774482 4.073720 5.332219 19 C 8.184030 11.569174 12.247807 7.977889 9.158272 20 C 3.980067 7.628971 9.473484 4.750998 6.042136 21 C 4.696024 8.720216 10.830568 6.075075 7.040351 22 C 6.069949 9.945467 11.627294 6.961487 7.949164 23 C 6.759906 10.211332 11.208178 6.764275 7.990907 24 C 6.292592 9.302463 9.903027 5.605949 7.126372 25 C 4.977761 7.982928 8.964909 4.467696 6.102921 26 C 5.259496 2.373014 3.623582 2.356324 3.013413 27 C 6.418112 3.622230 2.346423 2.646540 3.655729 28 C 7.587479 4.076257 1.342347 4.031676 4.673271 29 C 7.833085 3.615181 2.350270 4.944158 5.147454 30 C 6.919186 2.342432 3.607214 4.794723 4.710793 31 C 5.598938 1.353145 4.065700 3.683530 3.680833 32 H 7.988153 6.923587 6.819318 4.781734 3.122521 33 H 6.778655 3.420470 5.031739 4.284733 2.135278 34 H 4.104729 4.776692 5.736383 0.976743 3.226659 35 H 2.842042 2.284636 6.223756 3.354870 4.113399 36 H 2.448293 7.240438 10.601748 6.041253 6.839111 37 H 4.419989 8.731495 11.360844 6.578586 7.294764 38 H 6.767159 10.808592 12.676627 7.983877 8.800361 39 H 7.118228 9.742152 9.741289 5.792637 7.451173 40 H 4.921298 7.361792 7.953660 3.615761 5.600745 41 H 6.556094 4.511077 2.589297 2.247398 3.768670 42 H 8.866828 4.503122 2.594368 5.988346 6.116450 43 H 7.359817 2.554423 4.507282 5.764140 5.441630 44 H 4.149896 2.310158 6.143989 3.358791 2.072647 45 H 3.491400 3.838471 6.765822 2.722264 2.042161 46 H 4.205783 4.649471 5.472875 2.618296 5.172281 47 H 3.463370 4.388215 6.570839 3.938014 5.954073 48 H 4.608654 3.470422 4.877693 3.354516 5.254031 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432706 6.421982 0.000000 9 N 9.167887 11.250892 7.627893 0.000000 10 C 1.320751 1.357191 5.724959 9.937437 0.000000 11 C 2.201712 1.320922 5.658059 11.327541 2.085035 12 C 2.430045 3.599430 3.369505 10.037840 3.468639 13 C 3.295635 4.406515 2.967147 10.005784 4.286203 14 C 4.604418 5.890078 2.476140 10.045526 5.721691 15 C 5.732890 6.922342 3.169620 10.357283 6.774187 16 C 4.703132 6.422222 1.304069 8.888479 5.974160 17 C 6.016664 8.029656 2.305341 7.756307 7.332726 18 C 5.229316 7.356198 1.377481 6.858899 6.534017 19 C 8.234072 10.375682 6.482781 1.162331 9.088840 20 C 5.617021 7.854542 2.461083 5.390125 6.837874 21 C 6.532509 8.786145 3.730602 4.829831 7.710088 22 C 7.256523 9.507064 4.874955 3.508159 8.325498 23 C 7.178988 9.386473 5.085958 2.591288 8.153333 24 C 6.353579 8.517281 4.248165 3.509501 7.328875 25 C 5.520145 7.712384 2.867503 4.831652 6.629976 26 C 4.026903 4.366233 4.423737 11.341231 4.654995 27 C 4.401379 4.470752 5.181131 11.509713 4.777749 28 C 5.487576 5.048505 6.530434 12.823740 5.627087 29 C 6.179165 5.509488 7.204390 13.913100 6.302373 30 C 5.919169 5.420664 6.684939 13.783887 6.209299 31 C 4.911719 4.869180 5.359638 12.563992 5.435422 32 H 2.099964 2.150013 6.343736 9.637439 1.081812 33 H 3.230455 2.148390 6.153127 12.272729 3.145201 34 H 3.239207 5.016509 1.915226 8.159882 4.374940 35 H 5.082500 6.127470 3.320759 10.942018 6.139299 36 H 6.885772 8.919597 3.349169 7.712394 8.186269 37 H 6.903062 9.112971 4.071770 5.633644 8.106146 38 H 8.089240 10.321509 5.833800 3.489793 9.127134 39 H 6.612077 8.660233 4.888193 3.492684 7.465523 40 H 5.106287 7.190702 2.519936 5.646308 6.192216 41 H 4.190420 4.534427 4.924463 10.702248 4.578469 42 H 7.127004 6.235605 8.277836 14.915011 7.128096 43 H 6.715610 6.093728 7.445779 14.696240 6.979267 44 H 3.257739 3.958141 4.082529 10.968943 4.115929 45 H 2.515376 4.185040 2.759197 9.212358 3.745352 46 H 5.631215 6.950422 2.986334 9.629686 6.655985 47 H 6.631675 7.912924 3.468297 10.537648 7.735495 48 H 6.078911 6.931772 4.176433 11.319067 6.977639 11 12 13 14 15 11 C 0.000000 12 C 2.521872 0.000000 13 C 3.376536 1.552397 0.000000 14 C 4.787700 2.542295 1.564006 0.000000 15 C 5.880980 3.914509 2.559521 1.532902 0.000000 16 C 5.443590 2.965457 2.519293 1.503169 2.479273 17 C 7.205467 4.782401 4.812480 3.912269 4.669821 18 C 6.664828 4.379525 4.265428 3.667799 4.343455 19 C 10.365985 8.961033 8.922409 8.914775 9.256527 20 C 7.379213 5.359550 5.278037 4.930212 5.474256 21 C 8.372964 6.405207 6.524665 6.142688 6.763630 22 C 9.251416 7.484147 7.590649 7.340288 7.878858 23 C 9.248101 7.672092 7.623011 7.538120 7.927632 24 C 8.357961 6.825591 6.590673 6.593846 6.867445 25 C 7.380978 5.626817 5.335137 5.232166 5.557869 26 C 3.298508 2.514215 1.523577 2.534634 2.995325 27 C 3.715533 3.581480 2.532380 3.619858 3.661985 28 C 4.379186 4.721707 3.806811 4.767105 4.655392 29 C 4.687710 5.080768 4.350507 5.121815 5.094899 30 C 4.358260 4.392345 3.848281 4.420286 4.636206 31 C 3.667637 3.108356 2.562043 3.123454 3.614981 32 H 3.129842 4.455190 5.212034 6.625423 7.624778 33 H 1.081178 2.857386 3.579646 4.861532 5.901351 34 H 4.378954 2.657121 1.921960 2.475972 3.068860 35 H 4.904645 2.737497 2.167646 1.093602 2.154212 36 H 8.124721 5.740398 5.871778 4.948578 5.669381 37 H 8.619740 6.560856 6.817943 6.309398 7.041050 38 H 10.091723 8.347285 8.553605 8.271853 8.857514 39 H 8.603981 7.281095 6.931207 7.069757 7.210109 40 H 6.826479 5.136060 4.615949 4.606999 4.786435 41 H 4.003443 3.821818 2.723783 3.860113 3.813778 42 H 5.520008 6.128683 5.434352 6.172796 6.059306 43 H 5.007391 5.073218 4.697539 5.095314 5.349518 44 H 2.723471 1.091316 2.188170 2.813055 4.223483 45 H 3.300828 1.091452 2.176489 2.731043 4.174186 46 H 6.060764 4.218441 2.781335 2.167862 1.092443 47 H 6.834321 4.708121 3.511275 2.170683 1.092973 48 H 5.862038 4.237242 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735482 6.607680 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719646 3.026244 2.501491 3.716134 1.402242 22 C 5.975445 4.403587 3.772379 2.451177 2.423296 23 C 6.322856 5.203691 4.267626 1.428957 2.798839 24 C 5.540657 4.941975 3.762320 2.451604 2.423591 25 C 4.157489 3.762157 2.485095 3.717191 1.401621 26 C 3.860761 6.240900 5.750922 10.286365 6.758528 27 C 4.869057 7.231766 6.548129 10.520071 7.364669 28 C 6.123421 8.524277 7.900751 11.855020 8.744371 29 C 6.573607 8.983662 8.547366 12.904733 9.541988 30 C 5.868580 8.213063 7.959341 12.724444 9.089803 31 C 4.527046 6.851259 6.606910 11.483766 7.761481 32 H 6.758527 7.930709 7.043812 8.882574 7.136749 33 H 5.722539 7.619975 7.213244 11.281424 8.075561 34 H 2.430955 4.179087 3.163857 7.097584 3.775255 35 H 2.118737 4.261009 4.330079 9.797716 5.699552 36 H 3.489918 1.080586 2.214891 6.603708 2.938924 37 H 4.826189 2.738204 2.728272 4.581821 2.162382 38 H 6.863470 5.067057 4.646696 2.673227 3.406842 39 H 6.182875 5.881436 4.632027 2.674419 3.407154 40 H 3.778452 4.032859 2.685236 4.591847 2.151397 41 H 4.886261 7.128789 6.269240 9.755600 6.899046 42 H 7.638087 10.050613 9.624049 13.922550 10.612540 43 H 6.513910 8.773877 8.661449 13.618664 9.866637 44 H 3.379845 5.136008 5.003903 9.876007 6.124084 45 H 2.551911 3.918843 3.530734 8.121784 4.475406 46 H 2.763979 4.793452 4.183915 8.566040 5.079269 47 H 2.689683 4.480800 4.392782 9.428154 5.578143 48 H 3.434282 5.703981 5.399762 10.234441 6.521949 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426822 1.400862 0.000000 25 C 2.414528 2.788911 2.410298 1.385655 0.000000 26 C 8.032253 9.073202 9.026370 7.917268 6.706579 27 C 8.697559 9.605105 9.358696 8.136141 7.051326 28 C 10.080353 10.988216 10.717690 9.473453 8.413018 29 C 10.841529 11.849046 11.704909 10.515436 9.373684 30 C 10.323884 11.431274 11.449936 10.355108 9.124460 31 C 8.970086 10.101229 10.181091 9.138483 7.876133 32 H 7.917240 8.365091 8.089099 7.319491 6.812147 33 H 9.096739 10.059812 10.113531 9.206207 8.149339 34 H 5.106747 6.000215 5.844640 4.726413 3.533583 35 H 6.800755 8.070078 8.397958 7.541053 6.166345 36 H 2.928516 4.248983 5.272022 5.286250 4.290063 37 H 1.085087 2.132821 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158354 3.409018 3.873519 39 H 3.873716 3.409324 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394009 2.142933 1.084233 41 H 8.249608 9.042506 8.664810 7.390218 6.406713 42 H 11.918941 12.915468 12.742527 11.532537 10.412695 43 H 11.054218 12.213816 12.315568 11.266710 10.003446 44 H 7.090872 8.248164 8.557976 7.779322 6.543229 45 H 5.418974 6.518624 6.814165 6.092887 4.902398 46 H 6.434517 7.421075 7.300056 6.144442 4.914852 47 H 6.773546 7.929197 8.084593 7.121582 5.810545 48 H 7.826555 8.928638 8.928151 7.816276 6.534873 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395956 2.380279 2.723385 2.395500 1.384939 32 H 5.626321 5.611818 6.434444 7.199660 7.211727 33 H 3.139085 3.651113 4.059733 4.058434 3.593001 34 H 3.193686 3.609097 4.993778 5.875526 5.632160 35 H 2.761126 4.038796 4.995883 5.052049 4.099010 36 H 7.294960 8.307921 9.595262 10.023949 9.208584 37 H 8.336539 9.142954 10.512593 11.160009 10.517945 38 H 10.052535 10.629932 12.015190 12.846583 12.382715 39 H 8.139596 8.173566 9.456781 10.591364 10.572978 40 H 5.885283 6.113559 7.452925 8.462780 8.305579 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411440 3.870182 3.380227 2.164331 1.084429 44 H 2.738362 3.986808 4.924685 4.980568 4.046573 45 H 3.459715 4.486824 5.711446 6.134234 5.429871 46 H 3.321292 3.651946 4.734080 5.439958 5.222888 47 H 4.004646 4.723696 5.636630 5.958197 5.404403 48 H 2.663039 3.187348 3.924800 4.234173 3.847351 31 32 33 34 35 31 C 0.000000 32 H 6.474747 0.000000 33 H 3.096635 4.161173 0.000000 34 H 4.431781 5.006260 4.955047 0.000000 35 H 2.827930 7.117712 4.774113 3.479570 0.000000 36 H 7.848879 8.734542 8.544532 5.221371 5.204330 37 H 9.140947 8.379658 9.278471 5.636667 6.814508 38 H 11.036718 9.124271 10.903856 7.024777 8.939325 39 H 9.433588 7.367233 9.477073 5.013439 8.079078 40 H 7.116484 6.442450 7.555938 2.745151 5.623863 41 H 3.368759 5.269177 4.209891 3.169422 4.519594 42 H 3.389588 7.981383 4.825448 6.929591 6.059130 43 H 2.135596 8.002041 4.102808 6.553201 4.570974 44 H 2.802975 5.152988 2.684245 3.639717 2.561261 45 H 4.102920 4.594120 3.789914 2.552692 3.023435 46 H 4.246934 7.399139 6.235499 2.645294 3.062039 47 H 4.425973 8.583119 6.822663 3.878725 2.513590 48 H 3.064512 7.871969 5.722027 3.742022 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306232 0.000000 38 H 4.708673 2.457352 0.000000 39 H 6.300851 4.958543 4.304358 0.000000 40 H 4.762385 4.299319 4.957738 2.473261 0.000000 41 H 8.205808 8.805915 10.089079 7.325661 5.423839 42 H 11.086977 12.243189 13.918274 11.567062 9.481678 43 H 9.720081 11.164961 13.133961 11.536914 9.226424 44 H 6.026942 7.105326 9.057738 8.292716 6.097783 45 H 4.824251 5.524338 7.339434 6.662758 4.587144 46 H 5.804905 6.869976 8.446134 6.371981 4.036503 47 H 5.371494 6.958560 8.857936 7.541265 5.154896 48 H 6.700661 8.106387 9.918051 8.081853 5.697034 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953017 2.522812 0.000000 44 H 4.472759 5.980393 4.525141 0.000000 45 H 4.562842 7.193157 6.080592 1.772827 0.000000 46 H 3.490851 6.395498 6.058334 4.762408 4.401567 47 H 4.892011 6.872572 5.984578 4.908075 4.821359 48 H 3.550088 5.131425 4.545188 4.413758 4.734834 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305668 0.0724291 0.0656209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9869512942 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= -0.000026 -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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 201. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 1397 612. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 201. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2207 1156. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 A.U. after 3 cycles NFock= 3 Conv=0.97D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000019 0.000000017 2 9 0.000000181 0.000000703 0.000000402 3 9 0.000000091 0.000000864 0.000000189 4 8 0.000000048 0.000000131 -0.000000160 5 7 -0.000000065 -0.000000000 0.000000489 6 7 0.000000385 -0.000000324 0.000000581 7 7 0.000000270 -0.000000123 0.000000868 8 7 0.000000033 -0.000000151 -0.000000316 9 7 -0.000000404 -0.000001513 -0.000000767 10 6 0.000000281 -0.000000150 0.000000469 11 6 0.000000543 0.000000203 0.000000695 12 6 0.000000265 0.000000018 0.000000284 13 6 0.000000126 0.000000371 0.000000180 14 6 0.000000029 0.000000256 -0.000000067 15 6 -0.000000129 0.000000528 -0.000000243 16 6 -0.000000230 0.000000144 -0.000000238 17 6 -0.000000151 -0.000000188 -0.000000383 18 6 -0.000000354 -0.000000384 0.000000034 19 6 -0.000000458 -0.000001259 -0.000000780 20 6 -0.000000212 -0.000000556 -0.000000383 21 6 -0.000000234 -0.000000803 -0.000000428 22 6 -0.000000159 -0.000001083 -0.000000552 23 6 -0.000000315 -0.000001076 -0.000000475 24 6 -0.000000336 -0.000000840 -0.000000539 25 6 -0.000000188 -0.000000626 -0.000000474 26 6 0.000000152 0.000000507 0.000000218 27 6 0.000000167 0.000000542 0.000000098 28 6 0.000000080 0.000000848 0.000000194 29 6 0.000000251 0.000000988 0.000000399 30 6 0.000000277 0.000000944 0.000000418 31 6 0.000000104 0.000000810 0.000000253 32 1 0.000000240 -0.000000448 0.000000638 33 1 0.000000334 0.000000338 0.000000771 34 1 -0.000000078 -0.000000074 0.000000032 35 1 0.000000051 0.000000494 0.000000064 36 1 -0.000000085 -0.000000390 -0.000000338 37 1 -0.000000169 -0.000000789 -0.000000344 38 1 -0.000000282 -0.000001211 -0.000000533 39 1 -0.000000345 -0.000000849 -0.000000638 40 1 -0.000000244 -0.000000424 -0.000000504 41 1 0.000000032 0.000000428 0.000000070 42 1 0.000000250 0.000001182 0.000000453 43 1 0.000000289 0.000001109 0.000000545 44 1 0.000000214 0.000000235 0.000000445 45 1 0.000000099 -0.000000063 0.000000364 46 1 -0.000000136 0.000000417 -0.000000380 47 1 -0.000000160 0.000000557 -0.000000398 48 1 -0.000000066 0.000000724 -0.000000229 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001513 RMS 0.000000483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000173 RMS 0.000000049 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= -3.64D-12 DEPred=-1.17D-11 R= 3.11D-01 Trust test= 3.11D-01 RLast= 7.32D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 -1 0 ITU= 0 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00208 0.00314 0.00342 0.00420 0.00693 Eigenvalues --- 0.00849 0.00956 0.01331 0.01483 0.01655 Eigenvalues --- 0.01805 0.01915 0.02037 0.02072 0.02078 Eigenvalues --- 0.02139 0.02150 0.02169 0.02184 0.02194 Eigenvalues --- 0.02203 0.02211 0.02219 0.02236 0.02242 Eigenvalues --- 0.02261 0.02269 0.02286 0.02295 0.02405 Eigenvalues --- 0.02449 0.02500 0.03199 0.04546 0.04780 Eigenvalues --- 0.04888 0.05064 0.05448 0.05546 0.05598 Eigenvalues --- 0.05845 0.05929 0.06537 0.06701 0.07449 Eigenvalues --- 0.07472 0.08510 0.08659 0.09840 0.12720 Eigenvalues --- 0.14921 0.15364 0.15819 0.15903 0.15961 Eigenvalues --- 0.15993 0.16001 0.16002 0.16010 0.16019 Eigenvalues --- 0.16028 0.16098 0.16137 0.16943 0.18126 Eigenvalues --- 0.19091 0.19489 0.20764 0.21668 0.22109 Eigenvalues --- 0.22191 0.22859 0.23070 0.23505 0.23795 Eigenvalues --- 0.24234 0.24562 0.24804 0.24900 0.25010 Eigenvalues --- 0.25114 0.25378 0.25755 0.26233 0.26706 Eigenvalues --- 0.27493 0.28591 0.29548 0.29970 0.30756 Eigenvalues --- 0.32719 0.33564 0.34462 0.34500 0.34552 Eigenvalues --- 0.34685 0.34731 0.34786 0.35066 0.35349 Eigenvalues --- 0.35419 0.35446 0.35482 0.35496 0.35556 Eigenvalues --- 0.35679 0.35915 0.35996 0.36440 0.37006 Eigenvalues --- 0.39749 0.40964 0.41539 0.42242 0.42531 Eigenvalues --- 0.42975 0.44035 0.45490 0.45689 0.46795 Eigenvalues --- 0.46915 0.46964 0.47452 0.47718 0.47839 Eigenvalues --- 0.48076 0.48761 0.49269 0.51544 0.51823 Eigenvalues --- 0.52971 0.54203 0.54352 0.56791 0.59576 Eigenvalues --- 0.62415 0.68012 1.26607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 190 189 188 187 186 185 184 183 182 181 RFO step: Lambda=-4.45306600D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08477190D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002541 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 0.00000 0.00000 0.00000 0.00000 3.27903 R2 3.23777 -0.00000 0.00000 -0.00000 -0.00000 3.23777 R3 2.55707 0.00000 0.00000 0.00000 0.00000 2.55707 R4 2.53667 -0.00000 0.00000 0.00000 0.00000 2.53667 R5 2.64916 0.00000 0.00000 -0.00000 -0.00000 2.64916 R6 1.84578 0.00000 0.00000 0.00000 0.00000 1.84578 R7 2.54818 0.00000 0.00000 0.00000 0.00000 2.54818 R8 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R9 2.72919 -0.00000 0.00000 -0.00000 -0.00000 2.72919 R10 2.49586 0.00000 0.00000 -0.00000 -0.00000 2.49586 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49618 -0.00000 0.00000 -0.00000 -0.00000 2.49618 R13 2.46433 0.00000 0.00000 -0.00000 -0.00000 2.46433 R14 2.60306 0.00000 0.00000 0.00000 0.00000 2.60306 R15 2.19649 0.00000 0.00000 -0.00000 -0.00000 2.19649 R16 2.04433 -0.00000 0.00000 -0.00000 -0.00000 2.04433 R17 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R18 2.93361 -0.00000 0.00000 -0.00000 -0.00000 2.93360 R19 2.06229 0.00000 0.00000 0.00000 0.00000 2.06229 R20 2.06255 0.00000 0.00000 0.00000 0.00000 2.06255 R21 2.95554 0.00000 0.00000 0.00000 0.00000 2.95554 R22 2.87914 0.00000 0.00000 0.00000 0.00000 2.87914 R23 2.89676 -0.00000 0.00000 -0.00000 -0.00000 2.89676 R24 2.84058 0.00000 0.00000 -0.00000 -0.00000 2.84058 R25 2.06661 0.00000 0.00000 -0.00000 -0.00000 2.06661 R26 2.06442 0.00000 0.00000 0.00000 0.00000 2.06442 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59095 -0.00000 0.00000 -0.00000 -0.00000 2.59094 R30 2.04201 -0.00000 0.00000 -0.00000 -0.00000 2.04201 R31 2.77577 -0.00000 0.00000 -0.00000 -0.00000 2.77577 R32 2.70034 -0.00000 0.00000 -0.00000 -0.00000 2.70034 R33 2.64985 -0.00000 0.00000 -0.00000 -0.00000 2.64985 R34 2.64868 0.00000 0.00000 0.00000 0.00000 2.64868 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05052 -0.00000 0.00000 0.00000 0.00000 2.05052 R37 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64725 -0.00000 0.00000 0.00000 0.00000 2.64725 R40 2.61851 -0.00000 0.00000 -0.00000 -0.00000 2.61851 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 2.63625 0.00000 0.00000 0.00000 0.00000 2.63625 R44 2.63798 0.00000 0.00000 0.00000 0.00000 2.63798 R45 2.61936 -0.00000 0.00000 0.00000 0.00000 2.61936 R46 2.04628 0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61876 -0.00000 0.00000 -0.00000 -0.00000 2.61876 R48 2.62818 -0.00000 0.00000 0.00000 0.00000 2.62818 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61715 -0.00000 0.00000 -0.00000 -0.00000 2.61715 R51 2.04927 -0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56465 0.00000 0.00000 0.00000 0.00000 1.56465 A2 1.85758 -0.00000 0.00000 0.00000 0.00000 1.85758 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.11036 0.00000 0.00000 0.00000 0.00000 2.11036 A5 2.25826 0.00000 0.00000 -0.00000 -0.00000 2.25826 A6 1.78747 -0.00000 0.00000 -0.00000 -0.00000 1.78747 A7 1.78454 0.00000 0.00000 -0.00000 -0.00000 1.78454 A8 1.96018 -0.00000 0.00000 -0.00000 -0.00000 1.96018 A9 2.01053 0.00000 0.00000 0.00000 0.00000 2.01053 A10 2.12142 -0.00000 0.00000 -0.00000 -0.00000 2.12142 A11 2.15121 -0.00000 0.00000 -0.00000 -0.00000 2.15121 A12 1.92827 0.00000 0.00000 0.00000 0.00000 1.92827 A13 2.14580 -0.00000 0.00000 -0.00000 -0.00000 2.14580 A14 2.20906 -0.00000 0.00000 -0.00000 -0.00000 2.20906 A15 1.96613 0.00000 0.00000 0.00000 0.00000 1.96613 A16 1.90001 -0.00000 0.00000 -0.00000 -0.00000 1.90001 A17 1.85811 -0.00000 0.00000 0.00000 0.00000 1.85811 A18 1.92877 -0.00000 0.00000 -0.00000 -0.00000 1.92877 A19 1.91261 -0.00000 0.00000 0.00000 0.00000 1.91261 A20 1.89580 0.00000 0.00000 -0.00000 -0.00000 1.89580 A21 1.91772 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 0.000025 0.000004 NO Predicted change in Energy=-1.523021D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963928 7.975236 6.692536 2 9 0 -2.001263 10.812188 2.800644 3 9 0 2.380802 9.369827 -0.041602 4 8 0 1.081696 8.427953 4.472778 5 7 0 1.113052 11.199952 5.092894 6 7 0 2.115475 10.927999 5.952821 7 7 0 2.702471 12.609309 4.559584 8 7 0 -0.488442 7.381179 6.490043 9 7 0 3.763518 4.213861 11.973989 10 6 0 3.041945 11.797878 5.593173 11 6 0 1.480407 12.199227 4.271095 12 6 0 -0.110833 10.433493 5.113691 13 6 0 -0.055746 9.193706 4.181044 14 6 0 -1.351869 8.340586 4.376918 15 6 0 -1.362342 7.116069 3.454835 16 6 0 -1.474214 7.892833 5.806626 17 6 0 -2.183559 7.277742 8.049043 18 6 0 -0.863940 7.032996 7.768802 19 6 0 2.979738 4.694529 11.262890 20 6 0 0.123598 6.439554 8.679946 21 6 0 -0.114753 6.363693 10.059698 22 6 0 0.815712 5.790203 10.909673 23 6 0 2.015251 5.284741 10.389200 24 6 0 2.268855 5.362388 9.013674 25 6 0 1.328743 5.935220 8.172193 26 6 0 0.065417 9.648017 2.731834 27 6 0 1.181933 9.294134 1.974008 28 6 0 1.294475 9.726232 0.661793 29 6 0 0.328226 10.510809 0.052520 30 6 0 -0.790358 10.871022 0.796340 31 6 0 -0.900854 10.438655 2.107410 32 1 0 3.995471 11.851806 6.101303 33 1 0 0.834163 12.593249 3.499044 34 1 0 0.907118 7.988416 5.327387 35 1 0 -2.211776 8.973373 4.140048 36 1 0 -2.733600 7.070150 8.955700 37 1 0 -1.028439 6.771533 10.479528 38 1 0 0.624316 5.738350 11.976030 39 1 0 3.197520 4.971542 8.611787 40 1 0 1.519870 5.989418 7.106316 41 1 0 1.956960 8.682338 2.418516 42 1 0 0.450745 10.829938 -0.976319 43 1 0 -1.578961 11.482783 0.372262 44 1 0 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6.330184 9.522014 4.977404 5.915251 18 C 2.540889 6.344950 8.774483 4.073718 5.332214 19 C 8.184029 11.569171 12.247803 7.977885 9.158270 20 C 3.980067 7.628968 9.473483 4.750995 6.042132 21 C 4.696025 8.720200 10.830554 6.075059 7.040317 22 C 6.069950 9.945453 11.627281 6.961472 7.949133 23 C 6.759905 10.211329 11.208176 6.764271 7.990904 24 C 6.292589 9.302472 9.903037 5.605959 7.126399 25 C 4.977758 7.982938 8.964920 4.467709 6.102951 26 C 5.259495 2.373014 3.623582 2.356324 3.013411 27 C 6.418113 3.622230 2.346423 2.646539 3.655726 28 C 7.587480 4.076257 1.342347 4.031676 4.673267 29 C 7.833085 3.615181 2.350270 4.944157 5.147450 30 C 6.919184 2.342432 3.607214 4.794723 4.710790 31 C 5.598936 1.353145 4.065700 3.683530 3.680830 32 H 7.988152 6.923581 6.819286 4.781731 3.122521 33 H 6.778637 3.420465 5.031771 4.284754 2.135278 34 H 4.104729 4.776693 5.736383 0.976744 3.226664 35 H 2.842043 2.284635 6.223756 3.354870 4.113399 36 H 2.448294 7.240433 10.601748 6.041250 6.839099 37 H 4.419991 8.731468 11.360820 6.578560 7.294704 38 H 6.767160 10.808571 12.676607 7.983856 8.800314 39 H 7.118226 9.742169 9.741308 5.792658 7.451222 40 H 4.921294 7.361813 7.953685 3.615795 5.600807 41 H 6.556095 4.511077 2.589298 2.247396 3.768668 42 H 8.866829 4.503122 2.594367 5.988346 6.116445 43 H 7.359815 2.554423 4.507282 5.764140 5.441626 44 H 4.149881 2.310160 6.143989 3.358791 2.072646 45 H 3.491389 3.838475 6.765820 2.722265 2.042162 46 H 4.205791 4.649472 5.472880 2.618292 5.172281 47 H 3.463383 4.388217 6.570844 3.938012 5.954074 48 H 4.608661 3.470423 4.877698 3.354513 5.254031 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432711 6.421989 0.000000 9 N 9.167887 11.250900 7.627891 0.000000 10 C 1.320751 1.357191 5.724966 9.937444 0.000000 11 C 2.201712 1.320921 5.658064 11.327544 2.085035 12 C 2.430046 3.599429 3.369503 10.037833 3.468639 13 C 3.295628 4.406518 2.967146 10.005779 4.286200 14 C 4.604417 5.890080 2.476140 10.045523 5.721691 15 C 5.732884 6.922345 3.169617 10.357279 6.774184 16 C 4.703134 6.422224 1.304069 8.888478 5.974163 17 C 6.016661 8.029646 2.305341 7.756306 7.332722 18 C 5.229316 7.356197 1.377481 6.858898 6.534019 19 C 8.234072 10.375690 6.482780 1.162331 9.088847 20 C 5.617021 7.854543 2.461082 5.390125 6.837877 21 C 6.532477 8.786110 3.730598 4.829831 7.710056 22 C 7.256495 9.507034 4.874952 3.508159 8.325470 23 C 7.178988 9.386479 5.085957 2.591288 8.153339 24 C 6.353612 8.517324 4.248167 3.509500 7.328918 25 C 5.520182 7.712428 2.867506 4.831651 6.630020 26 C 4.026891 4.366231 4.423737 11.341226 4.654985 27 C 4.401360 4.470752 5.181132 11.509708 4.777733 28 C 5.487556 5.048501 6.530434 12.823735 5.627067 29 C 6.179148 5.509480 7.204390 13.913095 6.302353 30 C 5.919156 5.420655 6.684939 13.783882 6.209284 31 C 4.911709 4.869174 5.359638 12.563988 5.435412 32 H 2.099964 2.150013 6.343745 9.637450 1.081812 33 H 3.230455 2.148390 6.153131 12.272732 3.145201 34 H 3.239205 5.016520 1.915227 8.159877 4.374944 35 H 5.082500 6.127468 3.320759 10.942016 6.139298 36 H 6.885768 8.919584 3.349169 7.712392 8.186264 37 H 6.903005 9.112906 4.071763 5.633645 8.106086 38 H 8.089194 10.321457 5.833795 3.489793 9.127085 39 H 6.612133 8.660306 4.888196 3.492683 7.465594 40 H 5.106357 7.190782 2.519942 5.646308 6.192296 41 H 4.190398 4.534431 4.924464 10.702243 4.578453 42 H 7.126986 6.235595 8.277836 14.915006 7.128075 43 H 6.715600 6.093717 7.445779 14.696236 6.979252 44 H 3.257743 3.958137 4.082524 10.968935 4.115929 45 H 2.515384 4.185041 2.759195 9.212351 3.745357 46 H 5.631206 6.950427 2.986331 9.629682 6.655981 47 H 6.631671 7.912927 3.468294 10.537645 7.735493 48 H 6.078902 6.931774 4.176431 11.319063 6.977633 11 12 13 14 15 11 C 0.000000 12 C 2.521871 0.000000 13 C 3.376542 1.552397 0.000000 14 C 4.787703 2.542295 1.564006 0.000000 15 C 5.880986 3.914509 2.559521 1.532902 0.000000 16 C 5.443590 2.965454 2.519293 1.503169 2.479274 17 C 7.205453 4.782389 4.812475 3.912269 4.669827 18 C 6.664823 4.379516 4.265425 3.667798 4.343457 19 C 10.365987 8.961026 8.922404 8.914772 9.256524 20 C 7.379210 5.359541 5.278033 4.930211 5.474256 21 C 8.372928 6.405176 6.524648 6.142683 6.763635 22 C 9.251386 7.484119 7.590634 7.340283 7.878861 23 C 9.248102 7.672084 7.623007 7.538118 7.927630 24 C 8.357996 6.825606 6.590682 6.593848 6.867437 25 C 7.381014 5.626835 5.335149 5.232168 5.557860 26 C 3.298514 2.514215 1.523578 2.534635 2.995327 27 C 3.715543 3.581479 2.532379 3.619860 3.661988 28 C 4.379194 4.721706 3.806811 4.767106 4.655396 29 C 4.687713 5.080768 4.350507 5.121817 5.094902 30 C 4.358259 4.392346 3.848281 4.420287 4.636209 31 C 3.667636 3.108358 2.562043 3.123455 3.614983 32 H 3.129842 4.455190 5.212029 6.625422 7.624772 33 H 1.081178 2.857384 3.579658 4.861536 5.901363 34 H 4.378967 2.657121 1.921961 2.475972 3.068858 35 H 4.904643 2.737497 2.167647 1.093602 2.154213 36 H 8.124704 5.740385 5.871774 4.948579 5.669389 37 H 8.619676 6.560805 6.817914 6.309389 7.041059 38 H 10.091673 8.347246 8.553582 8.271847 8.857521 39 H 8.604041 7.281125 6.931225 7.069761 7.210096 40 H 6.826549 5.136102 4.615977 4.607005 4.786418 41 H 4.003456 3.821816 2.723782 3.860114 3.813780 42 H 5.520010 6.128683 5.434352 6.172798 6.059310 43 H 5.007387 5.073219 4.697540 5.095315 5.349520 44 H 2.723465 1.091316 2.188169 2.813052 4.223481 45 H 3.300826 1.091453 2.176489 2.731045 4.174187 46 H 6.060772 4.218439 2.781333 2.167862 1.092443 47 H 6.834326 4.708121 3.511275 2.170684 1.092973 48 H 5.862045 4.237242 2.826584 2.173382 1.092752 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735481 6.607680 5.696572 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719643 3.026248 2.501490 3.716134 1.402241 22 C 5.975442 4.403590 3.772378 2.451177 2.423296 23 C 6.322856 5.203690 4.267625 1.428957 2.798838 24 C 5.540658 4.941972 3.762319 2.451604 2.423591 25 C 4.157491 3.762153 2.485095 3.717190 1.401621 26 C 3.860761 6.240898 5.750920 10.286361 6.758525 27 C 4.869058 7.231765 6.548128 10.520067 7.364667 28 C 6.123422 8.524276 7.900750 11.855016 8.744369 29 C 6.573608 8.983661 8.547365 12.904729 9.541985 30 C 5.868580 8.213061 7.959339 12.724440 9.089801 31 C 4.527046 6.851256 6.606908 11.483762 7.761478 32 H 6.758532 7.930709 7.043817 8.882585 7.136755 33 H 5.722538 7.619957 7.213237 11.281426 8.075556 34 H 2.430956 4.179085 3.163855 7.097580 3.775252 35 H 2.118737 4.261010 4.330079 9.797714 5.699552 36 H 3.489918 1.080586 2.214890 6.603705 2.938923 37 H 4.826183 2.738212 2.728270 4.581821 2.162382 38 H 6.863467 5.067062 4.646696 2.673227 3.406842 39 H 6.182877 5.881432 4.632026 2.674418 3.407154 40 H 3.778455 4.032852 2.685236 4.591847 2.151397 41 H 4.886263 7.128788 6.269240 9.755596 6.899044 42 H 7.638088 10.050612 9.624048 13.922546 10.612538 43 H 6.513909 8.773874 8.661447 13.618660 9.866635 44 H 3.379839 5.135992 5.003893 9.875999 6.124074 45 H 2.551910 3.918829 3.530724 8.121776 4.475396 46 H 2.763980 4.793459 4.183917 8.566037 5.079269 47 H 2.689684 4.480811 4.392786 9.428152 5.578144 48 H 3.434282 5.703987 5.399764 10.234437 6.521948 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426822 1.400862 0.000000 25 C 2.414528 2.788912 2.410298 1.385654 0.000000 26 C 8.032237 9.073187 9.026366 7.917277 6.706591 27 C 8.697544 9.605091 9.358692 8.136150 7.051338 28 C 10.080338 10.988202 10.717687 9.473462 8.413029 29 C 10.841514 11.849032 11.704905 10.515445 9.373695 30 C 10.323869 11.431260 11.449932 10.355116 9.124470 31 C 8.970070 10.101215 10.181088 9.138492 7.876143 32 H 7.917210 8.365065 8.089108 7.319539 6.812196 33 H 9.096702 10.059781 10.113531 9.206239 8.149373 34 H 5.106732 6.000201 5.844636 4.726422 3.533596 35 H 6.800750 8.070074 8.397956 7.541055 6.166348 36 H 2.928523 4.248987 5.272020 5.286243 4.290056 37 H 1.085087 2.132822 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158353 3.409018 3.873519 39 H 3.873716 3.409324 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394010 2.142933 1.084233 41 H 8.249593 9.042491 8.664807 7.390228 6.406724 42 H 11.918927 12.915454 12.742524 11.532545 10.412705 43 H 11.054203 12.213802 12.315565 11.266718 10.003455 44 H 7.090839 8.248135 8.557967 7.779333 6.543243 45 H 5.418939 6.518594 6.814157 6.092901 4.902416 46 H 6.434524 7.421080 7.300054 6.144432 4.914841 47 H 6.773559 7.929208 8.084592 7.121568 5.810530 48 H 7.826558 8.928641 8.928148 7.816269 6.534866 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395957 2.380279 2.723385 2.395500 1.384939 32 H 5.626307 5.611795 6.434417 7.199635 7.211708 33 H 3.139104 3.651142 4.059762 4.058455 3.593013 34 H 3.193686 3.609097 4.993778 5.875527 5.632161 35 H 2.761126 4.038796 4.995883 5.052049 4.099010 36 H 7.294957 8.307920 9.595262 10.023948 9.208582 37 H 8.336512 9.142928 10.512569 11.159983 10.517919 38 H 10.052513 10.629910 12.015169 12.846561 12.382693 39 H 8.139615 8.173586 9.456800 10.591383 10.572996 40 H 5.885309 6.113586 7.452950 8.462803 8.305601 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411441 3.870182 3.380227 2.164331 1.084430 44 H 2.738362 3.986807 4.924685 4.980569 4.046575 45 H 3.459716 4.486824 5.711445 6.134234 5.429873 46 H 3.321293 3.651949 4.734083 5.439962 5.222890 47 H 4.004648 4.723699 5.636634 5.958201 5.404407 48 H 2.663040 3.187351 3.924804 4.234178 3.847355 31 32 33 34 35 31 C 0.000000 32 H 6.474734 0.000000 33 H 3.096644 4.161173 0.000000 34 H 4.431782 5.006261 4.955063 0.000000 35 H 2.827929 7.117711 4.774110 3.479571 0.000000 36 H 7.848876 8.734541 8.544509 5.221369 5.204332 37 H 9.140920 8.379600 9.278406 5.636643 6.814499 38 H 11.036697 9.124223 10.903805 7.024758 8.939318 39 H 9.433606 7.367312 9.477131 5.013457 8.079083 40 H 7.116507 6.442534 7.556003 2.745186 5.623870 41 H 3.368759 5.269153 4.209921 3.169421 4.519594 42 H 3.389588 7.981355 4.825469 6.929591 6.059130 43 H 2.135596 8.002023 4.102812 6.553202 4.570973 44 H 2.802976 5.152989 2.684234 3.639716 2.561259 45 H 4.102922 4.594126 3.789909 2.552692 3.023438 46 H 4.246935 7.399131 6.235515 2.645290 3.062039 47 H 4.425976 8.583116 6.822672 3.878723 2.513591 48 H 3.064515 7.871960 5.722042 3.742020 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306251 0.000000 38 H 4.708681 2.457353 0.000000 39 H 6.300842 4.958543 4.304358 0.000000 40 H 4.762374 4.299319 4.957738 2.473262 0.000000 41 H 8.205808 8.805890 10.089058 7.325681 5.423867 42 H 11.086977 12.243164 13.918252 11.567081 9.481701 43 H 9.720078 11.164935 13.133939 11.536932 9.226445 44 H 6.026926 7.105274 9.057697 8.292743 6.097819 45 H 4.824236 5.524282 7.339392 6.662787 4.587187 46 H 5.804913 6.869987 8.446142 6.371965 4.036481 47 H 5.371507 6.958583 8.857954 7.541243 5.154866 48 H 6.700668 8.106393 9.918055 8.081843 5.697021 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953018 2.522813 0.000000 44 H 4.472757 5.980394 4.525143 0.000000 45 H 4.562840 7.193157 6.080594 1.772827 0.000000 46 H 3.490854 6.395502 6.058336 4.762404 4.401565 47 H 4.892013 6.872577 5.984582 4.908073 4.821360 48 H 3.550091 5.131430 4.545191 4.413757 4.734835 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305668 0.0724291 0.0656209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9871593360 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= 0.000028 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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 612. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 1363 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1659. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2415 590. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 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 -0.000000078 0.000000133 -0.000000294 2 9 0.000000259 0.000000685 0.000000419 3 9 0.000000133 0.000000833 0.000000161 4 8 -0.000000029 0.000000132 0.000000130 5 7 0.000000560 0.000000015 0.000000473 6 7 0.000000013 -0.000000176 0.000000367 7 7 0.000000430 0.000000030 0.000000701 8 7 -0.000000190 -0.000000107 -0.000000116 9 7 -0.000000405 -0.000001521 -0.000000756 10 6 0.000000293 -0.000000336 0.000000780 11 6 0.000000128 0.000000066 0.000000690 12 6 0.000000012 0.000000189 0.000000428 13 6 -0.000000005 0.000000153 0.000000051 14 6 -0.000000033 0.000000446 -0.000000034 15 6 -0.000000074 0.000000502 -0.000000312 16 6 0.000000023 0.000000059 -0.000000015 17 6 -0.000000109 -0.000000354 -0.000000111 18 6 0.000000043 -0.000000252 -0.000000621 19 6 -0.000000423 -0.000001271 -0.000000720 20 6 -0.000000182 -0.000000609 -0.000000407 21 6 -0.000000209 -0.000000838 -0.000000319 22 6 -0.000000337 -0.000001052 -0.000000481 23 6 -0.000000243 -0.000001088 -0.000000670 24 6 -0.000000262 -0.000000829 -0.000000513 25 6 -0.000000266 -0.000000570 -0.000000487 26 6 0.000000067 0.000000556 0.000000209 27 6 0.000000024 0.000000614 0.000000195 28 6 0.000000213 0.000000768 0.000000269 29 6 0.000000166 0.000001028 0.000000346 30 6 0.000000204 0.000000988 0.000000423 31 6 0.000000271 0.000000649 0.000000453 32 1 0.000000322 -0.000000423 0.000000658 33 1 0.000000395 0.000000293 0.000000753 34 1 -0.000000020 0.000000009 -0.000000205 35 1 0.000000041 0.000000427 0.000000067 36 1 -0.000000222 -0.000000380 -0.000000253 37 1 -0.000000218 -0.000000841 -0.000000336 38 1 -0.000000309 -0.000001254 -0.000000516 39 1 -0.000000335 -0.000000805 -0.000000658 40 1 -0.000000223 -0.000000390 -0.000000430 41 1 0.000000044 0.000000422 0.000000011 42 1 0.000000242 0.000001194 0.000000408 43 1 0.000000299 0.000001112 0.000000527 44 1 0.000000231 0.000000221 0.000000498 45 1 0.000000183 -0.000000108 0.000000211 46 1 -0.000000188 0.000000398 -0.000000387 47 1 -0.000000158 0.000000571 -0.000000388 48 1 -0.000000077 0.000000709 -0.000000202 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001521 RMS 0.000000483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000165 RMS 0.000000048 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= -1.73D-11 DEPred=-1.52D-11 R= 1.13D+00 Trust test= 1.13D+00 RLast= 8.28D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 -1 ITU= 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00208 0.00314 0.00342 0.00420 0.00693 Eigenvalues --- 0.00849 0.00956 0.01331 0.01483 0.01655 Eigenvalues --- 0.01805 0.01915 0.02037 0.02072 0.02078 Eigenvalues --- 0.02139 0.02150 0.02169 0.02184 0.02194 Eigenvalues --- 0.02203 0.02211 0.02219 0.02236 0.02242 Eigenvalues --- 0.02261 0.02269 0.02286 0.02295 0.02405 Eigenvalues --- 0.02449 0.02500 0.03199 0.04546 0.04780 Eigenvalues --- 0.04888 0.05064 0.05448 0.05546 0.05598 Eigenvalues --- 0.05845 0.05929 0.06537 0.06701 0.07449 Eigenvalues --- 0.07472 0.08510 0.08659 0.09840 0.12720 Eigenvalues --- 0.14921 0.15364 0.15819 0.15903 0.15961 Eigenvalues --- 0.15993 0.16001 0.16002 0.16010 0.16019 Eigenvalues --- 0.16028 0.16098 0.16137 0.16943 0.18126 Eigenvalues --- 0.19091 0.19489 0.20764 0.21668 0.22109 Eigenvalues --- 0.22191 0.22859 0.23070 0.23505 0.23795 Eigenvalues --- 0.24234 0.24562 0.24804 0.24900 0.25010 Eigenvalues --- 0.25114 0.25378 0.25755 0.26233 0.26706 Eigenvalues --- 0.27493 0.28591 0.29548 0.29970 0.30756 Eigenvalues --- 0.32719 0.33564 0.34462 0.34500 0.34552 Eigenvalues --- 0.34685 0.34731 0.34786 0.35066 0.35349 Eigenvalues --- 0.35419 0.35446 0.35482 0.35496 0.35556 Eigenvalues --- 0.35679 0.35915 0.35996 0.36440 0.37006 Eigenvalues --- 0.39749 0.40964 0.41539 0.42242 0.42531 Eigenvalues --- 0.42975 0.44035 0.45490 0.45689 0.46795 Eigenvalues --- 0.46915 0.46964 0.47452 0.47718 0.47839 Eigenvalues --- 0.48076 0.48761 0.49269 0.51544 0.51823 Eigenvalues --- 0.52971 0.54203 0.54352 0.56791 0.59576 Eigenvalues --- 0.62415 0.68012 1.26607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 191 190 189 188 187 186 185 184 183 182 RFO step: Lambda=-4.41290187D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08477195D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002541 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 -0.00000 0.00000 -0.00000 -0.00000 3.27903 R2 3.23777 0.00000 0.00000 0.00000 0.00000 3.23777 R3 2.55707 -0.00000 0.00000 -0.00000 -0.00000 2.55707 R4 2.53667 0.00000 0.00000 -0.00000 -0.00000 2.53667 R5 2.64916 -0.00000 0.00000 0.00000 0.00000 2.64916 R6 1.84578 -0.00000 0.00000 -0.00000 -0.00000 1.84578 R7 2.54818 -0.00000 0.00000 -0.00000 -0.00000 2.54818 R8 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R9 2.72919 0.00000 0.00000 0.00000 0.00000 2.72919 R10 2.49586 -0.00000 0.00000 0.00000 0.00000 2.49586 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49618 0.00000 0.00000 0.00000 0.00000 2.49618 R13 2.46433 -0.00000 0.00000 0.00000 0.00000 2.46433 R14 2.60306 -0.00000 0.00000 -0.00000 -0.00000 2.60306 R15 2.19649 0.00000 0.00000 0.00000 0.00000 2.19649 R16 2.04433 0.00000 0.00000 0.00000 0.00000 2.04433 R17 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R18 2.93360 0.00000 0.00000 0.00000 0.00000 2.93361 R19 2.06229 -0.00000 0.00000 -0.00000 -0.00000 2.06229 R20 2.06255 -0.00000 0.00000 -0.00000 -0.00000 2.06255 R21 2.95554 -0.00000 0.00000 -0.00000 -0.00000 2.95554 R22 2.87914 -0.00000 0.00000 -0.00000 -0.00000 2.87914 R23 2.89676 0.00000 0.00000 0.00000 0.00000 2.89676 R24 2.84058 -0.00000 0.00000 0.00000 0.00000 2.84058 R25 2.06661 -0.00000 0.00000 0.00000 0.00000 2.06661 R26 2.06442 -0.00000 0.00000 -0.00000 -0.00000 2.06442 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06500 -0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59094 0.00000 0.00000 0.00000 0.00000 2.59095 R30 2.04201 0.00000 0.00000 0.00000 0.00000 2.04201 R31 2.77577 0.00000 0.00000 0.00000 0.00000 2.77577 R32 2.70034 -0.00000 0.00000 -0.00000 -0.00000 2.70034 R33 2.64985 0.00000 0.00000 0.00000 0.00000 2.64985 R34 2.64868 -0.00000 0.00000 -0.00000 -0.00000 2.64868 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05052 0.00000 0.00000 -0.00000 -0.00000 2.05052 R37 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R38 2.04967 0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64725 -0.00000 0.00000 -0.00000 -0.00000 2.64725 R40 2.61851 0.00000 0.00000 0.00000 0.00000 2.61851 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 2.63625 -0.00000 0.00000 -0.00000 -0.00000 2.63625 R44 2.63798 -0.00000 0.00000 -0.00000 -0.00000 2.63798 R45 2.61936 0.00000 0.00000 -0.00000 -0.00000 2.61936 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61876 0.00000 0.00000 0.00000 0.00000 2.61876 R48 2.62818 0.00000 0.00000 -0.00000 -0.00000 2.62818 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61715 0.00000 0.00000 0.00000 0.00000 2.61715 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56465 -0.00000 0.00000 -0.00000 -0.00000 1.56465 A2 1.85758 0.00000 0.00000 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-0.00000 0.01441 D103 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D104 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D105 -0.01260 0.00000 0.00000 0.00000 0.00000 -0.01260 D106 3.12606 0.00000 0.00000 0.00000 0.00000 3.12606 D107 -3.13848 0.00000 0.00000 -0.00000 -0.00000 -3.13848 D108 0.00019 0.00000 0.00000 -0.00000 -0.00000 0.00019 D109 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D110 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D111 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D112 -3.14090 -0.00000 0.00000 -0.00000 -0.00000 -3.14090 D113 -3.14117 -0.00000 0.00000 -0.00000 -0.00000 -3.14117 D114 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D115 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D116 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D117 0.00007 -0.00000 0.00000 -0.00000 -0.00000 0.00007 D118 -3.14079 -0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D120 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D121 3.13842 0.00000 0.00000 0.00000 0.00000 3.13842 D122 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D123 -0.00389 -0.00000 0.00000 0.00000 0.00000 -0.00389 D124 3.14058 -0.00000 0.00000 -0.00000 -0.00000 3.14058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000146 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.547706D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963928 7.975237 6.692539 2 9 0 -2.001262 10.812195 2.800646 3 9 0 2.380789 9.369810 -0.041611 4 8 0 1.081695 8.427957 4.472778 5 7 0 1.113062 11.199952 5.092889 6 7 0 2.115473 10.928007 5.952832 7 7 0 2.702494 12.609292 4.559575 8 7 0 -0.488440 7.381189 6.490048 9 7 0 3.763518 4.213862 11.973991 10 6 0 3.041951 11.797876 5.593181 11 6 0 1.480431 12.199213 4.271079 12 6 0 -0.110829 10.433500 5.113687 13 6 0 -0.055747 9.193711 4.181044 14 6 0 -1.351871 8.340594 4.376922 15 6 0 -1.362350 7.116076 3.454841 16 6 0 -1.474213 7.892842 5.806631 17 6 0 -2.183559 7.277740 8.049044 18 6 0 -0.863939 7.032998 7.768804 19 6 0 2.979739 4.694529 11.262892 20 6 0 0.123598 6.439555 8.679949 21 6 0 -0.114773 6.363651 10.059695 22 6 0 0.815693 5.790161 10.909670 23 6 0 2.015252 5.284742 10.389202 24 6 0 2.268876 5.362431 9.013683 25 6 0 1.328764 5.935263 8.172202 26 6 0 0.065414 9.648017 2.731832 27 6 0 1.181926 9.294128 1.974003 28 6 0 1.294465 9.726221 0.661786 29 6 0 0.328216 10.510800 0.052514 30 6 0 -0.790363 10.871020 0.796338 31 6 0 -0.900857 10.438656 2.107409 32 1 0 3.995472 11.851806 6.101321 33 1 0 0.834197 12.593225 3.499014 34 1 0 0.907117 7.988422 5.327388 35 1 0 -2.211777 8.973382 4.140054 36 1 0 -2.733602 7.070145 8.955699 37 1 0 -1.028476 6.771456 10.479522 38 1 0 0.624280 5.738273 11.976021 39 1 0 3.197556 4.971619 8.611799 40 1 0 1.519906 5.989493 7.106329 41 1 0 1.956952 8.682330 2.418510 42 1 0 0.450733 10.829925 -0.976326 43 1 0 -1.578966 11.482782 0.372261 44 1 0 -0.940222 11.085498 4.834443 45 1 0 -0.254944 10.108841 6.145722 46 1 0 -0.479321 6.499204 3.636943 47 1 0 -2.254900 6.511469 3.634827 48 1 0 -1.362590 7.423913 2.406346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911403 0.000000 3 F 8.709742 5.418604 0.000000 4 O 4.636740 4.240900 4.791079 0.000000 5 N 5.438705 3.886353 5.596395 2.840683 0.000000 6 N 5.921683 5.186250 6.199332 3.083749 1.348438 7 N 7.624457 5.333733 5.636369 4.485319 2.190196 8 N 2.553808 5.260429 7.406056 2.762323 4.370334 9 N 9.343459 12.685462 13.148020 9.012157 10.157753 10 C 7.203592 5.848403 6.171185 4.056385 2.080486 11 C 6.592250 4.025938 5.235977 3.797637 1.344936 12 C 4.083627 3.011196 5.823804 2.419728 1.444226 13 C 4.031104 2.882710 4.878374 1.401878 2.494510 14 C 2.845047 3.002526 5.874986 2.437019 3.842451 15 C 3.712937 3.807555 5.596032 2.954756 5.048654 16 C 1.735187 4.223310 7.158520 2.932265 4.259154 17 C 1.713355 6.330189 9.522013 4.977406 5.915261 18 C 2.540889 6.344953 8.774482 4.073720 5.332219 19 C 8.184030 11.569174 12.247807 7.977888 9.158272 20 C 3.980067 7.628971 9.473484 4.750998 6.042137 21 C 4.696024 8.720216 10.830568 6.075075 7.040352 22 C 6.069949 9.945467 11.627294 6.961487 7.949164 23 C 6.759906 10.211332 11.208178 6.764275 7.990907 24 C 6.292592 9.302463 9.903027 5.605949 7.126372 25 C 4.977761 7.982928 8.964909 4.467696 6.102921 26 C 5.259496 2.373014 3.623582 2.356324 3.013413 27 C 6.418112 3.622230 2.346423 2.646540 3.655729 28 C 7.587478 4.076257 1.342347 4.031676 4.673270 29 C 7.833085 3.615181 2.350270 4.944157 5.147454 30 C 6.919185 2.342432 3.607214 4.794723 4.710793 31 C 5.598938 1.353145 4.065700 3.683530 3.680832 32 H 7.988152 6.923587 6.819320 4.781735 3.122521 33 H 6.778655 3.420470 5.031737 4.284732 2.135278 34 H 4.104729 4.776692 5.736383 0.976743 3.226659 35 H 2.842042 2.284636 6.223756 3.354870 4.113400 36 H 2.448293 7.240438 10.601747 6.041253 6.839111 37 H 4.419989 8.731495 11.360844 6.578586 7.294764 38 H 6.767159 10.808592 12.676627 7.983877 8.800361 39 H 7.118228 9.742152 9.741288 5.792637 7.451173 40 H 4.921298 7.361792 7.953660 3.615761 5.600745 41 H 6.556094 4.511077 2.589297 2.247398 3.768670 42 H 8.866828 4.503122 2.594368 5.988346 6.116450 43 H 7.359817 2.554423 4.507282 5.764140 5.441630 44 H 4.149895 2.310158 6.143989 3.358791 2.072647 45 H 3.491399 3.838471 6.765822 2.722263 2.042161 46 H 4.205783 4.649471 5.472876 2.618297 5.172281 47 H 3.463371 4.388215 6.570839 3.938014 5.954073 48 H 4.608654 3.470422 4.877693 3.354516 5.254031 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432706 6.421982 0.000000 9 N 9.167888 11.250893 7.627893 0.000000 10 C 1.320751 1.357191 5.724959 9.937438 0.000000 11 C 2.201712 1.320922 5.658059 11.327541 2.085035 12 C 2.430045 3.599430 3.369505 10.037841 3.468639 13 C 3.295635 4.406515 2.967147 10.005784 4.286204 14 C 4.604418 5.890078 2.476140 10.045525 5.721692 15 C 5.732890 6.922342 3.169619 10.357282 6.774188 16 C 4.703132 6.422222 1.304069 8.888479 5.974160 17 C 6.016663 8.029655 2.305341 7.756307 7.332725 18 C 5.229316 7.356198 1.377481 6.858899 6.534017 19 C 8.234072 10.375683 6.482781 1.162331 9.088841 20 C 5.617022 7.854542 2.461083 5.390125 6.837874 21 C 6.532509 8.786145 3.730602 4.829831 7.710088 22 C 7.256523 9.507064 4.874955 3.508159 8.325498 23 C 7.178988 9.386474 5.085958 2.591288 8.153334 24 C 6.353580 8.517282 4.248165 3.509500 7.328876 25 C 5.520146 7.712384 2.867503 4.831652 6.629977 26 C 4.026904 4.366233 4.423737 11.341231 4.654996 27 C 4.401380 4.470752 5.181131 11.509713 4.777750 28 C 5.487577 5.048505 6.530433 12.823740 5.627088 29 C 6.179166 5.509488 7.204390 13.913100 6.302373 30 C 5.919169 5.420664 6.684939 13.783887 6.209300 31 C 4.911719 4.869180 5.359638 12.563992 5.435423 32 H 2.099964 2.150013 6.343737 9.637440 1.081812 33 H 3.230455 2.148390 6.153127 12.272729 3.145201 34 H 3.239208 5.016508 1.915226 8.159882 4.374941 35 H 5.082500 6.127470 3.320759 10.942018 6.139300 36 H 6.885771 8.919597 3.349169 7.712394 8.186268 37 H 6.903061 9.112971 4.071770 5.633643 8.106146 38 H 8.089240 10.321509 5.833800 3.489793 9.127134 39 H 6.612078 8.660234 4.888192 3.492684 7.465524 40 H 5.106288 7.190703 2.519936 5.646308 6.192217 41 H 4.190421 4.534427 4.924463 10.702248 4.578470 42 H 7.127005 6.235605 8.277836 14.915011 7.128096 43 H 6.715610 6.093728 7.445780 14.696240 6.979267 44 H 3.257739 3.958141 4.082529 10.968943 4.115929 45 H 2.515376 4.185040 2.759197 9.212359 3.745352 46 H 5.631216 6.950422 2.986333 9.629685 6.655986 47 H 6.631675 7.912924 3.468296 10.537648 7.735495 48 H 6.078911 6.931772 4.176433 11.319066 6.977640 11 12 13 14 15 11 C 0.000000 12 C 2.521872 0.000000 13 C 3.376536 1.552397 0.000000 14 C 4.787700 2.542295 1.564006 0.000000 15 C 5.880980 3.914509 2.559521 1.532902 0.000000 16 C 5.443590 2.965457 2.519293 1.503169 2.479273 17 C 7.205466 4.782401 4.812479 3.912269 4.669821 18 C 6.664828 4.379525 4.265428 3.667799 4.343454 19 C 10.365985 8.961033 8.922409 8.914775 9.256527 20 C 7.379213 5.359550 5.278038 4.930212 5.474256 21 C 8.372965 6.405208 6.524665 6.142688 6.763630 22 C 9.251417 7.484147 7.590649 7.340288 7.878857 23 C 9.248101 7.672092 7.623011 7.538120 7.927632 24 C 8.357962 6.825592 6.590673 6.593846 6.867445 25 C 7.380978 5.626818 5.335137 5.232166 5.557869 26 C 3.298508 2.514215 1.523577 2.534634 2.995325 27 C 3.715532 3.581480 2.532380 3.619858 3.661985 28 C 4.379185 4.721707 3.806811 4.767105 4.655392 29 C 4.687710 5.080768 4.350507 5.121815 5.094899 30 C 4.358260 4.392345 3.848281 4.420286 4.636206 31 C 3.667636 3.108356 2.562043 3.123454 3.614981 32 H 3.129842 4.455190 5.212035 6.625423 7.624779 33 H 1.081178 2.857386 3.579646 4.861531 5.901350 34 H 4.378954 2.657121 1.921960 2.475972 3.068860 35 H 4.904645 2.737497 2.167646 1.093602 2.154212 36 H 8.124721 5.740397 5.871778 4.948578 5.669382 37 H 8.619741 6.560856 6.817943 6.309398 7.041049 38 H 10.091723 8.347286 8.553605 8.271853 8.857514 39 H 8.603981 7.281095 6.931207 7.069757 7.210108 40 H 6.826479 5.136061 4.615949 4.606999 4.786435 41 H 4.003443 3.821819 2.723783 3.860113 3.813778 42 H 5.520007 6.128683 5.434352 6.172796 6.059306 43 H 5.007391 5.073218 4.697539 5.095314 5.349518 44 H 2.723472 1.091316 2.188170 2.813055 4.223483 45 H 3.300828 1.091452 2.176489 2.731043 4.174186 46 H 6.060763 4.218441 2.781335 2.167862 1.092443 47 H 6.834321 4.708121 3.511275 2.170683 1.092973 48 H 5.862038 4.237242 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735481 6.607680 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719646 3.026244 2.501491 3.716134 1.402242 22 C 5.975445 4.403587 3.772379 2.451177 2.423296 23 C 6.322856 5.203691 4.267626 1.428957 2.798839 24 C 5.540657 4.941975 3.762320 2.451604 2.423591 25 C 4.157489 3.762157 2.485095 3.717190 1.401621 26 C 3.860761 6.240900 5.750922 10.286365 6.758528 27 C 4.869057 7.231766 6.548129 10.520071 7.364669 28 C 6.123421 8.524277 7.900750 11.855020 8.744371 29 C 6.573607 8.983662 8.547366 12.904733 9.541988 30 C 5.868580 8.213063 7.959341 12.724444 9.089803 31 C 4.527046 6.851259 6.606910 11.483766 7.761481 32 H 6.758527 7.930708 7.043811 8.882575 7.136749 33 H 5.722539 7.619975 7.213244 11.281424 8.075561 34 H 2.430955 4.179086 3.163856 7.097584 3.775255 35 H 2.118737 4.261009 4.330079 9.797716 5.699552 36 H 3.489918 1.080586 2.214891 6.603708 2.938924 37 H 4.826189 2.738204 2.728272 4.581820 2.162382 38 H 6.863470 5.067057 4.646696 2.673227 3.406842 39 H 6.182875 5.881436 4.632026 2.674419 3.407154 40 H 3.778452 4.032859 2.685237 4.591847 2.151397 41 H 4.886261 7.128789 6.269240 9.755600 6.899046 42 H 7.638087 10.050613 9.624049 13.922550 10.612540 43 H 6.513910 8.773877 8.661449 13.618664 9.866638 44 H 3.379845 5.136008 5.003903 9.876008 6.124085 45 H 2.551911 3.918843 3.530734 8.121784 4.475406 46 H 2.763979 4.793452 4.183914 8.566040 5.079269 47 H 2.689683 4.480800 4.392782 9.428154 5.578143 48 H 3.434282 5.703981 5.399762 10.234440 6.521948 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426821 1.400862 0.000000 25 C 2.414528 2.788911 2.410298 1.385655 0.000000 26 C 8.032253 9.073202 9.026370 7.917268 6.706580 27 C 8.697559 9.605105 9.358696 8.136141 7.051326 28 C 10.080353 10.988216 10.717690 9.473453 8.413018 29 C 10.841529 11.849046 11.704909 10.515436 9.373684 30 C 10.323884 11.431274 11.449936 10.355108 9.124460 31 C 8.970086 10.101230 10.181091 9.138484 7.876133 32 H 7.917239 8.365091 8.089099 7.319492 6.812148 33 H 9.096739 10.059813 10.113531 9.206207 8.149340 34 H 5.106747 6.000215 5.844640 4.726413 3.533584 35 H 6.800755 8.070078 8.397958 7.541053 6.166345 36 H 2.928516 4.248983 5.272022 5.286250 4.290063 37 H 1.085087 2.132821 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158354 3.409018 3.873519 39 H 3.873716 3.409324 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394009 2.142933 1.084233 41 H 8.249608 9.042505 8.664810 7.390218 6.406713 42 H 11.918941 12.915468 12.742527 11.532537 10.412695 43 H 11.054218 12.213816 12.315568 11.266710 10.003446 44 H 7.090872 8.248164 8.557976 7.779322 6.543229 45 H 5.418974 6.518624 6.814166 6.092888 4.902398 46 H 6.434517 7.421075 7.300056 6.144442 4.914852 47 H 6.773546 7.929197 8.084593 7.121582 5.810544 48 H 7.826555 8.928638 8.928150 7.816275 6.534873 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395956 2.380279 2.723385 2.395500 1.384939 32 H 5.626322 5.611819 6.434445 7.199661 7.211727 33 H 3.139084 3.651112 4.059732 4.058432 3.593000 34 H 3.193685 3.609096 4.993778 5.875526 5.632160 35 H 2.761126 4.038796 4.995883 5.052049 4.099010 36 H 7.294959 8.307921 9.595262 10.023949 9.208583 37 H 8.336539 9.142954 10.512593 11.160009 10.517945 38 H 10.052535 10.629931 12.015190 12.846583 12.382715 39 H 8.139596 8.173566 9.456781 10.591364 10.572978 40 H 5.885283 6.113559 7.452925 8.462780 8.305579 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411440 3.870182 3.380227 2.164331 1.084429 44 H 2.738363 3.986808 4.924685 4.980568 4.046573 45 H 3.459715 4.486824 5.711446 6.134234 5.429871 46 H 3.321292 3.651946 4.734080 5.439959 5.222888 47 H 4.004646 4.723696 5.636630 5.958197 5.404403 48 H 2.663039 3.187348 3.924800 4.234173 3.847352 31 32 33 34 35 31 C 0.000000 32 H 6.474748 0.000000 33 H 3.096635 4.161173 0.000000 34 H 4.431781 5.006261 4.955046 0.000000 35 H 2.827930 7.117712 4.774113 3.479570 0.000000 36 H 7.848879 8.734541 8.544532 5.221371 5.204330 37 H 9.140947 8.379657 9.278472 5.636667 6.814509 38 H 11.036718 9.124271 10.903856 7.024777 8.939325 39 H 9.433588 7.367234 9.477073 5.013439 8.079078 40 H 7.116484 6.442451 7.555937 2.745152 5.623863 41 H 3.368759 5.269178 4.209890 3.169421 4.519594 42 H 3.389588 7.981384 4.825447 6.929591 6.059130 43 H 2.135596 8.002041 4.102807 6.553201 4.570974 44 H 2.802975 5.152988 2.684246 3.639717 2.561262 45 H 4.102920 4.594120 3.789915 2.552692 3.023435 46 H 4.246934 7.399140 6.235499 2.645294 3.062039 47 H 4.425973 8.583120 6.822663 3.878725 2.513590 48 H 3.064512 7.871970 5.722027 3.742022 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306232 0.000000 38 H 4.708673 2.457352 0.000000 39 H 6.300851 4.958543 4.304358 0.000000 40 H 4.762385 4.299319 4.957738 2.473261 0.000000 41 H 8.205808 8.805915 10.089079 7.325661 5.423839 42 H 11.086977 12.243189 13.918273 11.567062 9.481678 43 H 9.720081 11.164961 13.133961 11.536914 9.226424 44 H 6.026942 7.105326 9.057738 8.292716 6.097783 45 H 4.824251 5.524338 7.339434 6.662758 4.587144 46 H 5.804905 6.869976 8.446133 6.371980 4.036502 47 H 5.371495 6.958560 8.857936 7.541265 5.154896 48 H 6.700661 8.106387 9.918051 8.081852 5.697033 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953017 2.522812 0.000000 44 H 4.472759 5.980394 4.525141 0.000000 45 H 4.562842 7.193157 6.080592 1.772827 0.000000 46 H 3.490852 6.395498 6.058334 4.762408 4.401567 47 H 4.892010 6.872572 5.984578 4.908075 4.821359 48 H 3.550088 5.131425 4.545188 4.413758 4.734834 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305668 0.0724291 0.0656209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9869609284 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= -0.000029 -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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1507. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 1298 6. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2218. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3130 1504. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 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 -0.000000063 0.000000002 -0.000000018 2 9 0.000000195 0.000000701 0.000000391 3 9 0.000000102 0.000000860 0.000000177 4 8 0.000000023 0.000000124 -0.000000151 5 7 -0.000000004 0.000000039 0.000000507 6 7 0.000000333 -0.000000287 0.000000517 7 7 0.000000282 -0.000000022 0.000000762 8 7 -0.000000102 -0.000000127 -0.000000275 9 7 -0.000000433 -0.000001495 -0.000000794 10 6 0.000000264 -0.000000271 0.000000588 11 6 0.000000439 0.000000097 0.000000723 12 6 0.000000308 0.000000030 0.000000291 13 6 0.000000137 0.000000421 0.000000178 14 6 0.000000009 0.000000250 -0.000000048 15 6 -0.000000123 0.000000529 -0.000000247 16 6 -0.000000100 0.000000106 -0.000000211 17 6 -0.000000089 -0.000000204 -0.000000367 18 6 -0.000000241 -0.000000402 -0.000000019 19 6 -0.000000299 -0.000001357 -0.000000638 20 6 -0.000000236 -0.000000544 -0.000000412 21 6 -0.000000222 -0.000000802 -0.000000504 22 6 -0.000000230 -0.000001057 -0.000000522 23 6 -0.000000397 -0.000001029 -0.000000530 24 6 -0.000000354 -0.000000809 -0.000000661 25 6 -0.000000239 -0.000000604 -0.000000443 26 6 0.000000169 0.000000498 0.000000202 27 6 0.000000137 0.000000544 0.000000128 28 6 0.000000081 0.000000839 0.000000205 29 6 0.000000255 0.000000994 0.000000377 30 6 0.000000254 0.000000949 0.000000440 31 6 0.000000115 0.000000794 0.000000270 32 1 0.000000270 -0.000000428 0.000000644 33 1 0.000000363 0.000000341 0.000000779 34 1 -0.000000068 -0.000000071 0.000000025 35 1 0.000000057 0.000000491 0.000000061 36 1 -0.000000107 -0.000000401 -0.000000309 37 1 -0.000000178 -0.000000803 -0.000000333 38 1 -0.000000279 -0.000001235 -0.000000516 39 1 -0.000000316 -0.000000846 -0.000000620 40 1 -0.000000232 -0.000000415 -0.000000479 41 1 0.000000027 0.000000434 0.000000064 42 1 0.000000252 0.000001182 0.000000447 43 1 0.000000287 0.000001111 0.000000542 44 1 0.000000228 0.000000223 0.000000449 45 1 0.000000094 -0.000000045 0.000000341 46 1 -0.000000143 0.000000423 -0.000000383 47 1 -0.000000164 0.000000551 -0.000000401 48 1 -0.000000066 0.000000718 -0.000000226 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001495 RMS 0.000000481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000130 RMS 0.000000033 Search for a local minimum. Step number 192 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 192 DE= -3.46D-11 DEPred=-1.55D-11 R= 2.23D+00 Trust test= 2.23D+00 RLast= 8.42D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 ITU= -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00208 0.00314 0.00342 0.00420 0.00693 Eigenvalues --- 0.00849 0.00956 0.01331 0.01483 0.01655 Eigenvalues --- 0.01805 0.01915 0.02037 0.02072 0.02078 Eigenvalues --- 0.02139 0.02150 0.02169 0.02184 0.02194 Eigenvalues --- 0.02203 0.02211 0.02219 0.02236 0.02242 Eigenvalues --- 0.02261 0.02269 0.02286 0.02295 0.02405 Eigenvalues --- 0.02449 0.02500 0.03199 0.04546 0.04780 Eigenvalues --- 0.04888 0.05064 0.05448 0.05546 0.05598 Eigenvalues --- 0.05845 0.05929 0.06537 0.06701 0.07449 Eigenvalues --- 0.07472 0.08510 0.08659 0.09840 0.12720 Eigenvalues --- 0.14921 0.15364 0.15819 0.15903 0.15961 Eigenvalues --- 0.15993 0.16001 0.16002 0.16010 0.16019 Eigenvalues --- 0.16028 0.16098 0.16137 0.16943 0.18126 Eigenvalues --- 0.19091 0.19489 0.20764 0.21668 0.22109 Eigenvalues --- 0.22191 0.22859 0.23070 0.23505 0.23795 Eigenvalues --- 0.24234 0.24562 0.24804 0.24900 0.25010 Eigenvalues --- 0.25114 0.25378 0.25755 0.26233 0.26706 Eigenvalues --- 0.27493 0.28591 0.29548 0.29970 0.30756 Eigenvalues --- 0.32719 0.33564 0.34462 0.34500 0.34552 Eigenvalues --- 0.34685 0.34731 0.34786 0.35066 0.35349 Eigenvalues --- 0.35419 0.35446 0.35482 0.35496 0.35556 Eigenvalues --- 0.35679 0.35915 0.35996 0.36440 0.37006 Eigenvalues --- 0.39749 0.40964 0.41539 0.42242 0.42531 Eigenvalues --- 0.42975 0.44035 0.45490 0.45689 0.46795 Eigenvalues --- 0.46915 0.46964 0.47452 0.47718 0.47839 Eigenvalues --- 0.48076 0.48761 0.49269 0.51544 0.51823 Eigenvalues --- 0.52971 0.54203 0.54352 0.56791 0.59576 Eigenvalues --- 0.62415 0.68012 1.26607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 192 191 190 189 188 187 186 185 184 183 RFO step: Lambda=-1.54263933D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08477190D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001312 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 0.00000 0.00000 0.00000 0.00000 3.27903 R2 3.23777 -0.00000 0.00000 -0.00000 -0.00000 3.23777 R3 2.55707 0.00000 0.00000 0.00000 0.00000 2.55707 R4 2.53667 -0.00000 0.00000 0.00000 0.00000 2.53667 R5 2.64916 0.00000 0.00000 0.00000 0.00000 2.64916 R6 1.84578 0.00000 0.00000 0.00000 0.00000 1.84578 R7 2.54818 0.00000 0.00000 0.00000 0.00000 2.54818 R8 2.54156 -0.00000 0.00000 0.00000 0.00000 2.54156 R9 2.72919 -0.00000 0.00000 -0.00000 -0.00000 2.72919 R10 2.49586 -0.00000 0.00000 -0.00000 -0.00000 2.49586 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49618 -0.00000 0.00000 -0.00000 -0.00000 2.49618 R13 2.46433 0.00000 0.00000 -0.00000 -0.00000 2.46433 R14 2.60306 0.00000 0.00000 0.00000 0.00000 2.60306 R15 2.19649 -0.00000 0.00000 -0.00000 -0.00000 2.19649 R16 2.04433 -0.00000 0.00000 -0.00000 -0.00000 2.04433 R17 2.04313 -0.00000 0.00000 0.00000 0.00000 2.04313 R18 2.93361 -0.00000 0.00000 -0.00000 -0.00000 2.93360 R19 2.06229 0.00000 0.00000 0.00000 0.00000 2.06229 R20 2.06255 0.00000 0.00000 0.00000 0.00000 2.06255 R21 2.95554 0.00000 0.00000 0.00000 0.00000 2.95554 R22 2.87914 0.00000 0.00000 0.00000 0.00000 2.87914 R23 2.89676 -0.00000 0.00000 -0.00000 -0.00000 2.89676 R24 2.84058 0.00000 0.00000 -0.00000 -0.00000 2.84058 R25 2.06661 0.00000 0.00000 0.00000 0.00000 2.06661 R26 2.06442 0.00000 0.00000 0.00000 0.00000 2.06442 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59095 -0.00000 0.00000 -0.00000 -0.00000 2.59094 R30 2.04201 -0.00000 0.00000 -0.00000 -0.00000 2.04201 R31 2.77577 -0.00000 0.00000 -0.00000 -0.00000 2.77577 R32 2.70034 0.00000 0.00000 0.00000 0.00000 2.70034 R33 2.64985 -0.00000 0.00000 -0.00000 -0.00000 2.64985 R34 2.64868 -0.00000 0.00000 0.00000 0.00000 2.64868 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05052 -0.00000 0.00000 0.00000 0.00000 2.05052 R37 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R38 2.04967 -0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64725 0.00000 0.00000 0.00000 0.00000 2.64725 R40 2.61851 -0.00000 0.00000 -0.00000 -0.00000 2.61851 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 2.63625 0.00000 0.00000 0.00000 0.00000 2.63625 R44 2.63798 0.00000 0.00000 0.00000 0.00000 2.63798 R45 2.61936 0.00000 0.00000 0.00000 0.00000 2.61936 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61876 -0.00000 0.00000 -0.00000 -0.00000 2.61876 R48 2.62818 -0.00000 0.00000 0.00000 0.00000 2.62818 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61715 -0.00000 0.00000 -0.00000 -0.00000 2.61715 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56465 0.00000 0.00000 0.00000 0.00000 1.56465 A2 1.85758 -0.00000 0.00000 -0.00000 -0.00000 1.85758 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.11036 0.00000 0.00000 0.00000 0.00000 2.11036 A5 2.25826 -0.00000 0.00000 -0.00000 -0.00000 2.25826 A6 1.78747 -0.00000 0.00000 -0.00000 -0.00000 1.78747 A7 1.78454 0.00000 0.00000 -0.00000 -0.00000 1.78454 A8 1.96018 0.00000 0.00000 0.00000 0.00000 1.96018 A9 2.01053 0.00000 0.00000 0.00000 0.00000 2.01053 A10 2.12142 -0.00000 0.00000 -0.00000 -0.00000 2.12142 A11 2.15121 -0.00000 0.00000 -0.00000 -0.00000 2.15121 A12 1.92827 0.00000 0.00000 0.00000 0.00000 1.92827 A13 2.14580 -0.00000 0.00000 -0.00000 -0.00000 2.14580 A14 2.20906 -0.00000 0.00000 -0.00000 -0.00000 2.20906 A15 1.96613 0.00000 0.00000 0.00000 0.00000 1.96613 A16 1.90001 -0.00000 0.00000 -0.00000 -0.00000 1.90001 A17 1.85811 -0.00000 0.00000 0.00000 0.00000 1.85811 A18 1.92877 -0.00000 0.00000 -0.00000 -0.00000 1.92877 A19 1.91261 -0.00000 0.00000 0.00000 0.00000 1.91261 A20 1.89580 -0.00000 0.00000 -0.00000 -0.00000 1.89580 A21 1.91772 0.00000 0.00000 0.00000 0.00000 1.91772 A22 1.92664 0.00000 0.00000 -0.00000 -0.00000 1.92664 A23 1.87161 -0.00000 0.00000 -0.00000 -0.00000 1.87161 A24 1.90814 -0.00000 0.00000 -0.00000 -0.00000 1.90814 A25 1.91361 0.00000 0.00000 0.00000 0.00000 1.91361 A26 1.92589 0.00000 0.00000 -0.00000 -0.00000 1.92589 A27 1.94557 0.00000 0.00000 -0.00000 -0.00000 1.94557 A28 1.92735 -0.00000 0.00000 -0.00000 -0.00000 1.92735 A29 1.88481 -0.00000 0.00000 -0.00000 -0.00000 1.88481 A30 1.91094 0.00000 0.00000 0.00000 0.00000 1.91094 A31 1.90346 0.00000 0.00000 0.00000 0.00000 1.90346 A32 1.89059 -0.00000 0.00000 0.00000 0.00000 1.89059 A33 1.92333 -0.00000 0.00000 -0.00000 -0.00000 1.92333 A34 1.92668 0.00000 0.00000 0.00000 0.00000 1.92668 A35 1.93064 -0.00000 0.00000 -0.00000 -0.00000 1.93064 A36 1.89681 0.00000 0.00000 0.00000 0.00000 1.89681 A37 1.89567 0.00000 0.00000 -0.00000 -0.00000 1.89567 A38 1.88984 -0.00000 0.00000 0.00000 0.00000 1.88984 A39 1.98237 -0.00000 0.00000 -0.00000 -0.00000 1.98237 A40 2.14282 0.00000 0.00000 0.00000 0.00000 2.14282 A41 2.15772 -0.00000 0.00000 -0.00000 -0.00000 2.15772 A42 1.92753 0.00000 0.00000 0.00000 0.00000 1.92753 A43 2.10674 0.00000 0.00000 0.00000 0.00000 2.10675 A44 2.24865 -0.00000 0.00000 -0.00000 -0.00000 2.24865 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08828 -0.00000 0.00000 -0.00000 -0.00000 2.08828 A47 2.20485 0.00000 0.00000 0.00000 0.00000 2.20485 A48 2.11523 -0.00000 0.00000 -0.00000 -0.00000 2.11523 A49 2.09293 0.00000 0.00000 -0.00000 -0.00000 2.09293 A50 2.07503 0.00000 0.00000 0.00000 0.00000 2.07503 A51 2.10856 0.00000 0.00000 -0.00000 -0.00000 2.10856 A52 2.09844 -0.00000 0.00000 -0.00000 -0.00000 2.09844 A53 2.07604 -0.00000 0.00000 0.00000 0.00000 2.07604 A54 2.09029 0.00000 0.00000 -0.00000 -0.00000 2.09029 A55 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A56 2.09297 -0.00000 0.00000 0.00000 0.00000 2.09297 A57 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A58 2.09562 -0.00000 0.00000 -0.00000 -0.00000 2.09562 A59 2.09378 -0.00000 0.00000 0.00000 0.00000 2.09378 A60 2.09023 0.00000 0.00000 0.00000 0.00000 2.09023 A61 2.09301 -0.00000 0.00000 -0.00000 -0.00000 2.09301 A62 2.09994 0.00000 0.00000 0.00000 0.00000 2.09994 A63 2.10844 -0.00000 0.00000 -0.00000 -0.00000 2.10844 A64 2.08255 0.00000 0.00000 -0.00000 -0.00000 2.08255 A65 2.09216 0.00000 0.00000 0.00000 0.00000 2.09216 A66 2.09985 -0.00000 0.00000 -0.00000 -0.00000 2.09985 A67 2.14042 0.00000 0.00000 0.00000 0.00000 2.14042 A68 2.04281 -0.00000 0.00000 -0.00000 -0.00000 2.04281 A69 2.09460 -0.00000 0.00000 -0.00000 -0.00000 2.09460 A70 2.08652 -0.00000 0.00000 -0.00000 -0.00000 2.08652 A71 2.10207 0.00000 0.00000 0.00000 0.00000 2.10207 A72 2.07032 -0.00000 0.00000 0.00000 0.00000 2.07032 A73 2.07626 -0.00000 0.00000 -0.00000 -0.00000 2.07625 A74 2.13661 0.00000 0.00000 0.00000 0.00000 2.13661 A75 2.06268 0.00000 0.00000 -0.00000 -0.00000 2.06268 A76 2.10028 -0.00000 0.00000 -0.00000 -0.00000 2.10028 A77 2.12022 0.00000 0.00000 0.00000 0.00000 2.12022 A78 2.08244 0.00000 0.00000 0.00000 0.00000 2.08244 A79 2.11981 0.00000 0.00000 0.00000 0.00000 2.11981 A80 2.08094 -0.00000 0.00000 -0.00000 -0.00000 2.08094 A81 2.08299 0.00000 0.00000 0.00000 0.00000 2.08299 A82 2.05295 -0.00000 0.00000 -0.00000 -0.00000 2.05295 A83 2.14724 -0.00000 0.00000 -0.00000 -0.00000 2.14724 A84 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 A85 3.14243 -0.00000 0.00000 -0.00000 -0.00000 3.14243 D1 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D2 3.11764 0.00000 0.00000 0.00000 0.00000 3.11764 D3 0.00680 -0.00000 0.00000 -0.00000 -0.00000 0.00680 D4 -3.11241 -0.00000 0.00000 0.00000 0.00000 -3.11241 D5 1.26821 -0.00000 0.00000 -0.00000 -0.00000 1.26821 D6 -0.83759 0.00000 0.00000 -0.00000 -0.00000 -0.83759 D7 -2.93621 0.00000 0.00000 -0.00000 -0.00000 -2.93621 D8 0.00279 0.00000 0.00000 0.00000 0.00000 0.00279 D9 3.11014 -0.00000 0.00000 -0.00000 -0.00000 3.11014 D10 -0.00386 -0.00000 0.00000 -0.00000 -0.00000 -0.00386 D11 -3.13549 0.00000 0.00000 0.00000 0.00000 -3.13549 D12 -3.10744 0.00000 0.00000 0.00000 0.00000 -3.10744 D13 0.04412 0.00000 0.00000 0.00000 0.00000 0.04412 D14 -1.56807 0.00000 0.00000 0.00001 0.00001 -1.56806 D15 2.56940 0.00000 0.00000 0.00001 0.00001 2.56941 D16 0.52869 0.00000 0.00000 0.00001 0.00001 0.52870 D17 1.53180 0.00000 0.00000 0.00001 0.00001 1.53181 D18 -0.61392 0.00000 0.00000 0.00001 0.00001 -0.61392 D19 -2.65463 0.00000 0.00000 0.00001 0.00001 -2.65462 D20 -0.00092 0.00000 0.00000 -0.00000 -0.00000 -0.00092 D21 3.13317 -0.00000 0.00000 -0.00000 -0.00000 3.13317 D22 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D23 -3.13523 0.00000 0.00000 0.00000 0.00000 -3.13523 D24 0.00303 0.00000 0.00000 0.00000 0.00000 0.00303 D25 3.13421 -0.00000 0.00000 -0.00000 -0.00000 3.13421 D26 -0.00791 -0.00000 0.00000 -0.00000 -0.00000 -0.00791 D27 -3.12469 -0.00000 0.00000 -0.00000 -0.00000 -3.12469 D28 0.01347 0.00000 0.00000 0.00000 0.00000 0.01347 D29 3.14091 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0.00000 0.00106 D121 3.13842 0.00000 0.00000 -0.00000 -0.00000 3.13842 D122 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D123 -0.00389 0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14058 0.00000 0.00000 0.00000 0.00000 3.14058 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=-4.480635D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963928 7.975237 6.692538 2 9 0 -2.001262 10.812191 2.800645 3 9 0 2.380796 9.369818 -0.041606 4 8 0 1.081696 8.427955 4.472778 5 7 0 1.113057 11.199952 5.092892 6 7 0 2.115474 10.928003 5.952826 7 7 0 2.702482 12.609301 4.559579 8 7 0 -0.488442 7.381184 6.490046 9 7 0 3.763519 4.213861 11.973989 10 6 0 3.041948 11.797877 5.593176 11 6 0 1.480418 12.199221 4.271087 12 6 0 -0.110831 10.433496 5.113689 13 6 0 -0.055746 9.193708 4.181044 14 6 0 -1.351870 8.340590 4.376920 15 6 0 -1.362346 7.116072 3.454838 16 6 0 -1.474214 7.892837 5.806628 17 6 0 -2.183559 7.277741 8.049044 18 6 0 -0.863940 7.032997 7.768803 19 6 0 2.979738 4.694529 11.262890 20 6 0 0.123598 6.439555 8.679947 21 6 0 -0.114763 6.363672 10.059696 22 6 0 0.815703 5.790183 10.909671 23 6 0 2.015252 5.284741 10.389201 24 6 0 2.268865 5.362409 9.013678 25 6 0 1.328753 5.935241 8.172197 26 6 0 0.065416 9.648017 2.731834 27 6 0 1.181930 9.294131 1.974006 28 6 0 1.294470 9.726226 0.661790 29 6 0 0.328221 10.510805 0.052517 30 6 0 -0.790361 10.871021 0.796339 31 6 0 -0.900855 10.438655 2.107409 32 1 0 3.995472 11.851806 6.101311 33 1 0 0.834179 12.593238 3.499030 34 1 0 0.907117 7.988418 5.327388 35 1 0 -2.211776 8.973378 4.140051 36 1 0 -2.733601 7.070148 8.955700 37 1 0 -1.028457 6.771495 10.479525 38 1 0 0.624298 5.738312 11.976025 39 1 0 3.197537 4.971580 8.611793 40 1 0 1.519887 5.989455 7.106322 41 1 0 1.956956 8.682334 2.418513 42 1 0 0.450739 10.829932 -0.976322 43 1 0 -1.578963 11.482782 0.372261 44 1 0 -0.940226 11.085492 4.834446 45 1 0 -0.254947 10.108836 6.145724 46 1 0 -0.479315 6.499203 3.636941 47 1 0 -2.254895 6.511463 3.634822 48 1 0 -1.362585 7.423910 2.406343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911401 0.000000 3 F 8.709743 5.418604 0.000000 4 O 4.636740 4.240901 4.791079 0.000000 5 N 5.438700 3.886352 5.596394 2.840686 0.000000 6 N 5.921683 5.186249 6.199319 3.083745 1.348438 7 N 7.624452 5.333729 5.636368 4.485325 2.190196 8 N 2.553808 5.260429 7.406056 2.762323 4.370335 9 N 9.343459 12.685460 13.148017 9.012154 10.157752 10 C 7.203591 5.848400 6.171172 4.056385 2.080486 11 C 6.592243 4.025935 5.235984 3.797645 1.344936 12 C 4.083622 3.011198 5.823803 2.419728 1.444226 13 C 4.031103 2.882711 4.878374 1.401878 2.494510 14 C 2.845049 3.002527 5.874987 2.437019 3.842451 15 C 3.712941 3.807555 5.596034 2.954755 5.048654 16 C 1.735187 4.223309 7.158521 2.932265 4.259155 17 C 1.713355 6.330186 9.522013 4.977405 5.915256 18 C 2.540889 6.344951 8.774482 4.073719 5.332217 19 C 8.184030 11.569173 12.247804 7.977886 9.158271 20 C 3.980067 7.628970 9.473483 4.750996 6.042134 21 C 4.696024 8.720208 10.830561 6.075066 7.040334 22 C 6.069950 9.945460 11.627286 6.961479 7.949148 23 C 6.759905 10.211330 11.208176 6.764272 7.990905 24 C 6.292590 9.302467 9.903032 5.605954 7.126386 25 C 4.977759 7.982933 8.964914 4.467702 6.102936 26 C 5.259496 2.373014 3.623582 2.356324 3.013412 27 C 6.418112 3.622230 2.346423 2.646539 3.655728 28 C 7.587479 4.076257 1.342347 4.031676 4.673269 29 C 7.833085 3.615181 2.350270 4.944157 5.147452 30 C 6.919185 2.342432 3.607214 4.794723 4.710792 31 C 5.598937 1.353145 4.065700 3.683530 3.680831 32 H 7.988153 6.923584 6.819302 4.781733 3.122521 33 H 6.778645 3.420467 5.031756 4.284744 2.135278 34 H 4.104729 4.776693 5.736383 0.976743 3.226662 35 H 2.842043 2.284635 6.223756 3.354870 4.113399 36 H 2.448293 7.240436 10.601748 6.041251 6.839104 37 H 4.419990 8.731481 11.360831 6.578572 7.294733 38 H 6.767159 10.808581 12.676616 7.983866 8.800337 39 H 7.118227 9.742161 9.741298 5.792647 7.451198 40 H 4.921296 7.361802 7.953672 3.615778 5.600777 41 H 6.556095 4.511077 2.589298 2.247397 3.768669 42 H 8.866828 4.503122 2.594367 5.988346 6.116448 43 H 7.359816 2.554423 4.507282 5.764140 5.441628 44 H 4.149887 2.310159 6.143989 3.358791 2.072646 45 H 3.491394 3.838473 6.765821 2.722264 2.042161 46 H 4.205787 4.649471 5.472877 2.618294 5.172281 47 H 3.463378 4.388216 6.570841 3.938013 5.954074 48 H 4.608658 3.470422 4.877695 3.354514 5.254031 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432709 6.421986 0.000000 9 N 9.167887 11.250897 7.627892 0.000000 10 C 1.320751 1.357191 5.724964 9.937441 0.000000 11 C 2.201712 1.320921 5.658062 11.327542 2.085035 12 C 2.430045 3.599429 3.369504 10.037836 3.468639 13 C 3.295631 4.406516 2.967146 10.005781 4.286201 14 C 4.604418 5.890079 2.476140 10.045524 5.721691 15 C 5.732887 6.922343 3.169618 10.357280 6.774186 16 C 4.703133 6.422223 1.304069 8.888478 5.974162 17 C 6.016662 8.029651 2.305341 7.756306 7.332724 18 C 5.229317 7.356198 1.377481 6.858898 6.534018 19 C 8.234072 10.375686 6.482780 1.162331 9.088844 20 C 5.617022 7.854543 2.461083 5.390125 6.837876 21 C 6.532492 8.786127 3.730599 4.829831 7.710072 22 C 7.256509 9.507049 4.874953 3.508159 8.325484 23 C 7.178988 9.386477 5.085957 2.591288 8.153337 24 C 6.353596 8.517304 4.248166 3.509500 7.328898 25 C 5.520164 7.712407 2.867504 4.831651 6.629999 26 C 4.026897 4.366232 4.423737 11.341228 4.654990 27 C 4.401370 4.470752 5.181132 11.509709 4.777741 28 C 5.487566 5.048503 6.530434 12.823737 5.627076 29 C 6.179156 5.509484 7.204390 13.913097 6.302362 30 C 5.919162 5.420659 6.684939 13.783884 6.209292 31 C 4.911714 4.869177 5.359638 12.563990 5.435417 32 H 2.099964 2.150013 6.343742 9.637445 1.081812 33 H 3.230455 2.148390 6.153129 12.272730 3.145201 34 H 3.239206 5.016515 1.915226 8.159879 4.374943 35 H 5.082500 6.127469 3.320759 10.942017 6.139299 36 H 6.885770 8.919590 3.349169 7.712393 8.186266 37 H 6.903033 9.112938 4.071766 5.633644 8.106116 38 H 8.089217 10.321483 5.833798 3.489793 9.127109 39 H 6.612106 8.660271 4.888194 3.492683 7.465560 40 H 5.106323 7.190743 2.519939 5.646308 6.192257 41 H 4.190409 4.534429 4.924463 10.702244 4.578461 42 H 7.126995 6.235600 8.277836 14.915008 7.128085 43 H 6.715605 6.093722 7.445779 14.696238 6.979259 44 H 3.257741 3.958139 4.082526 10.968938 4.115929 45 H 2.515380 4.185040 2.759196 9.212354 3.745355 46 H 5.631210 6.950424 2.986332 9.629683 6.655983 47 H 6.631673 7.912925 3.468295 10.537646 7.735494 48 H 6.078906 6.931773 4.176431 11.319064 6.977636 11 12 13 14 15 11 C 0.000000 12 C 2.521871 0.000000 13 C 3.376539 1.552397 0.000000 14 C 4.787702 2.542295 1.564006 0.000000 15 C 5.880983 3.914509 2.559521 1.532902 0.000000 16 C 5.443590 2.965455 2.519293 1.503169 2.479273 17 C 7.205459 4.782395 4.812477 3.912269 4.669824 18 C 6.664825 4.379520 4.265426 3.667799 4.343456 19 C 10.365986 8.961029 8.922406 8.914773 9.256525 20 C 7.379211 5.359545 5.278035 4.930211 5.474255 21 C 8.372946 6.405191 6.524656 6.142686 6.763633 22 C 9.251401 7.484132 7.590641 7.340285 7.878859 23 C 9.248102 7.672088 7.623009 7.538119 7.927631 24 C 8.357979 6.825598 6.590677 6.593847 6.867440 25 C 7.380996 5.626826 5.335143 5.232167 5.557864 26 C 3.298511 2.514215 1.523577 2.534634 2.995326 27 C 3.715538 3.581480 2.532380 3.619859 3.661986 28 C 4.379190 4.721706 3.806811 4.767105 4.655394 29 C 4.687712 5.080768 4.350507 5.121816 5.094900 30 C 4.358260 4.392346 3.848281 4.420287 4.636208 31 C 3.667636 3.108357 2.562043 3.123455 3.614982 32 H 3.129842 4.455190 5.212032 6.625423 7.624775 33 H 1.081178 2.857385 3.579652 4.861534 5.901357 34 H 4.378961 2.657121 1.921961 2.475972 3.068859 35 H 4.904644 2.737497 2.167647 1.093602 2.154212 36 H 8.124712 5.740391 5.871776 4.948579 5.669386 37 H 8.619707 6.560829 6.817928 6.309393 7.041054 38 H 10.091697 8.347265 8.553593 8.271850 8.857518 39 H 8.604011 7.281110 6.931216 7.069758 7.210102 40 H 6.826515 5.136081 4.615963 4.607001 4.786426 41 H 4.003450 3.821817 2.723782 3.860113 3.813779 42 H 5.520009 6.128683 5.434352 6.172797 6.059307 43 H 5.007389 5.073219 4.697539 5.095315 5.349519 44 H 2.723468 1.091316 2.188169 2.813054 4.223482 45 H 3.300827 1.091453 2.176489 2.731044 4.174186 46 H 6.060767 4.218439 2.781334 2.167862 1.092443 47 H 6.834324 4.708121 3.511275 2.170684 1.092973 48 H 5.862041 4.237242 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735481 6.607680 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719644 3.026246 2.501490 3.716134 1.402242 22 C 5.975443 4.403589 3.772379 2.451177 2.423296 23 C 6.322856 5.203691 4.267625 1.428957 2.798838 24 C 5.540657 4.941973 3.762319 2.451604 2.423591 25 C 4.157490 3.762155 2.485095 3.717191 1.401621 26 C 3.860761 6.240899 5.750921 10.286362 6.758526 27 C 4.869057 7.231765 6.548128 10.520068 7.364667 28 C 6.123421 8.524276 7.900750 11.855018 8.744370 29 C 6.573608 8.983662 8.547366 12.904731 9.541986 30 C 5.868580 8.213062 7.959340 12.724441 9.089802 31 C 4.527046 6.851257 6.606909 11.483764 7.761480 32 H 6.758530 7.930709 7.043815 8.882580 7.136753 33 H 5.722538 7.619965 7.213241 11.281425 8.075558 34 H 2.430956 4.179085 3.163855 7.097581 3.775253 35 H 2.118737 4.261010 4.330079 9.797715 5.699552 36 H 3.489918 1.080586 2.214890 6.603707 2.938924 37 H 4.826186 2.738208 2.728271 4.581821 2.162382 38 H 6.863468 5.067059 4.646696 2.673227 3.406842 39 H 6.182876 5.881434 4.632026 2.674418 3.407154 40 H 3.778454 4.032855 2.685236 4.591847 2.151397 41 H 4.886262 7.128788 6.269240 9.755597 6.899045 42 H 7.638088 10.050613 9.624048 13.922547 10.612538 43 H 6.513909 8.773876 8.661448 13.618662 9.866636 44 H 3.379841 5.135999 5.003898 9.876003 6.124079 45 H 2.551911 3.918835 3.530729 8.121780 4.475401 46 H 2.763979 4.793456 4.183916 8.566038 5.079269 47 H 2.689684 4.480806 4.392784 9.428152 5.578143 48 H 3.434282 5.703984 5.399763 10.234438 6.521948 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426822 1.400862 0.000000 25 C 2.414528 2.788912 2.410298 1.385655 0.000000 26 C 8.032245 9.073194 9.026367 7.917272 6.706585 27 C 8.697551 9.605097 9.358693 8.136145 7.051332 28 C 10.080345 10.988209 10.717688 9.473457 8.413023 29 C 10.841521 11.849038 11.704907 10.515440 9.373689 30 C 10.323876 11.431266 11.449934 10.355111 9.124464 31 C 8.970078 10.101222 10.181089 9.138487 7.876138 32 H 7.917225 8.365078 8.089104 7.319517 6.812173 33 H 9.096720 10.059796 10.113531 9.206223 8.149357 34 H 5.106739 6.000207 5.844637 4.726417 3.533589 35 H 6.800752 8.070076 8.397957 7.541053 6.166346 36 H 2.928520 4.248985 5.272021 5.286247 4.290059 37 H 1.085087 2.132821 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158353 3.409018 3.873519 39 H 3.873716 3.409324 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394010 2.142933 1.084233 41 H 8.249599 9.042498 8.664808 7.390222 6.406718 42 H 11.918933 12.915460 12.742525 11.532540 10.412699 43 H 11.054210 12.213809 12.315566 11.266713 10.003450 44 H 7.090855 8.248149 8.557971 7.779327 6.543236 45 H 5.418956 6.518608 6.814161 6.092894 4.902407 46 H 6.434520 7.421077 7.300054 6.144436 4.914846 47 H 6.773552 7.929202 8.084592 7.121574 5.810536 48 H 7.826556 8.928639 8.928149 7.816271 6.534869 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395957 2.380279 2.723385 2.395500 1.384939 32 H 5.626314 5.611806 6.434430 7.199647 7.211717 33 H 3.139095 3.651128 4.059748 4.058445 3.593007 34 H 3.193686 3.609097 4.993778 5.875527 5.632161 35 H 2.761126 4.038796 4.995883 5.052049 4.099010 36 H 7.294958 8.307920 9.595262 10.023948 9.208583 37 H 8.336525 9.142940 10.512580 11.159996 10.517932 38 H 10.052523 10.629920 12.015179 12.846571 12.382704 39 H 8.139605 8.173576 9.456790 10.591373 10.572987 40 H 5.885296 6.113573 7.452937 8.462791 8.305590 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411441 3.870182 3.380227 2.164331 1.084430 44 H 2.738362 3.986808 4.924685 4.980569 4.046574 45 H 3.459716 4.486824 5.711446 6.134234 5.429872 46 H 3.321292 3.651947 4.734081 5.439960 5.222889 47 H 4.004647 4.723697 5.636632 5.958199 5.404405 48 H 2.663039 3.187349 3.924801 4.234175 3.847353 31 32 33 34 35 31 C 0.000000 32 H 6.474740 0.000000 33 H 3.096640 4.161173 0.000000 34 H 4.431781 5.006261 4.955055 0.000000 35 H 2.827929 7.117711 4.774111 3.479570 0.000000 36 H 7.848878 8.734541 8.544520 5.221369 5.204331 37 H 9.140933 8.379629 9.278437 5.636654 6.814504 38 H 11.036707 9.124247 10.903830 7.024767 8.939321 39 H 9.433596 7.367274 9.477102 5.013447 8.079080 40 H 7.116495 6.442494 7.555971 2.745168 5.623866 41 H 3.368759 5.269165 4.209907 3.169421 4.519594 42 H 3.389588 7.981369 4.825459 6.929591 6.059130 43 H 2.135596 8.002032 4.102810 6.553202 4.570974 44 H 2.802976 5.152989 2.684239 3.639716 2.561260 45 H 4.102921 4.594124 3.789912 2.552692 3.023437 46 H 4.246934 7.399135 6.235507 2.645292 3.062039 47 H 4.425974 8.583118 6.822668 3.878723 2.513590 48 H 3.064513 7.871964 5.722035 3.742021 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306242 0.000000 38 H 4.708677 2.457353 0.000000 39 H 6.300846 4.958543 4.304358 0.000000 40 H 4.762380 4.299319 4.957738 2.473261 0.000000 41 H 8.205808 8.805902 10.089067 7.325670 5.423853 42 H 11.086977 12.243176 13.918262 11.567071 9.481689 43 H 9.720080 11.164948 13.133950 11.536923 9.226434 44 H 6.026933 7.105299 9.057717 8.292729 6.097801 45 H 4.824243 5.524309 7.339412 6.662773 4.587165 46 H 5.804910 6.869982 8.446138 6.371972 4.036491 47 H 5.371501 6.958572 8.857945 7.541253 5.154879 48 H 6.700665 8.106390 9.918053 8.081847 5.697027 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953018 2.522812 0.000000 44 H 4.472758 5.980394 4.525142 0.000000 45 H 4.562841 7.193157 6.080593 1.772827 0.000000 46 H 3.490852 6.395500 6.058335 4.762406 4.401566 47 H 4.892011 6.872574 5.984580 4.908074 4.821360 48 H 3.550089 5.131428 4.545189 4.413757 4.734834 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305668 0.0724291 0.0656209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9870731643 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= 0.000014 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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 380. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1397 612. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 723. Iteration 1 A^-1*A deviation from orthogonality is 1.70D-15 for 1101 308. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 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 -0.000000089 0.000000082 -0.000000186 2 9 0.000000229 0.000000695 0.000000413 3 9 0.000000121 0.000000841 0.000000170 4 8 -0.000000021 0.000000112 0.000000064 5 7 0.000000347 -0.000000003 0.000000483 6 7 0.000000153 -0.000000204 0.000000447 7 7 0.000000379 -0.000000027 0.000000742 8 7 -0.000000140 -0.000000102 -0.000000170 9 7 -0.000000444 -0.000001494 -0.000000793 10 6 0.000000276 -0.000000294 0.000000696 11 6 0.000000265 0.000000124 0.000000683 12 6 0.000000104 0.000000124 0.000000385 13 6 0.000000042 0.000000220 0.000000109 14 6 -0.000000027 0.000000398 -0.000000041 15 6 -0.000000093 0.000000511 -0.000000296 16 6 0.000000018 0.000000069 -0.000000087 17 6 -0.000000120 -0.000000302 -0.000000191 18 6 -0.000000072 -0.000000303 -0.000000439 19 6 -0.000000245 -0.000001385 -0.000000575 20 6 -0.000000202 -0.000000592 -0.000000386 21 6 -0.000000221 -0.000000826 -0.000000405 22 6 -0.000000399 -0.000001021 -0.000000461 23 6 -0.000000343 -0.000001038 -0.000000665 24 6 -0.000000259 -0.000000813 -0.000000655 25 6 -0.000000275 -0.000000563 -0.000000481 26 6 0.000000099 0.000000543 0.000000207 27 6 0.000000064 0.000000592 0.000000168 28 6 0.000000173 0.000000794 0.000000243 29 6 0.000000187 0.000001013 0.000000364 30 6 0.000000226 0.000000973 0.000000426 31 6 0.000000232 0.000000697 0.000000389 32 1 0.000000290 -0.000000429 0.000000651 33 1 0.000000372 0.000000310 0.000000748 34 1 -0.000000031 0.000000009 -0.000000170 35 1 0.000000045 0.000000450 0.000000065 36 1 -0.000000180 -0.000000383 -0.000000281 37 1 -0.000000195 -0.000000841 -0.000000334 38 1 -0.000000291 -0.000001262 -0.000000498 39 1 -0.000000307 -0.000000823 -0.000000635 40 1 -0.000000218 -0.000000395 -0.000000439 41 1 0.000000042 0.000000424 0.000000031 42 1 0.000000246 0.000001190 0.000000420 43 1 0.000000296 0.000001113 0.000000534 44 1 0.000000227 0.000000226 0.000000476 45 1 0.000000147 -0.000000086 0.000000261 46 1 -0.000000170 0.000000404 -0.000000383 47 1 -0.000000159 0.000000566 -0.000000391 48 1 -0.000000074 0.000000709 -0.000000212 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001494 RMS 0.000000479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000159 RMS 0.000000034 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= 9.37D-11 DEPred=-4.48D-12 R=-2.09D+01 Trust test=-2.09D+01 RLast= 4.40D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 ITU= -1 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00208 0.00314 0.00342 0.00420 0.00693 Eigenvalues --- 0.00849 0.00956 0.01331 0.01483 0.01655 Eigenvalues --- 0.01805 0.01915 0.02037 0.02072 0.02078 Eigenvalues --- 0.02139 0.02150 0.02169 0.02184 0.02194 Eigenvalues --- 0.02203 0.02211 0.02219 0.02236 0.02242 Eigenvalues --- 0.02261 0.02269 0.02286 0.02295 0.02405 Eigenvalues --- 0.02449 0.02500 0.03199 0.04546 0.04780 Eigenvalues --- 0.04888 0.05064 0.05448 0.05546 0.05598 Eigenvalues --- 0.05845 0.05929 0.06537 0.06701 0.07449 Eigenvalues --- 0.07472 0.08510 0.08659 0.09840 0.12720 Eigenvalues --- 0.14921 0.15364 0.15819 0.15903 0.15961 Eigenvalues --- 0.15993 0.16001 0.16002 0.16010 0.16019 Eigenvalues --- 0.16028 0.16098 0.16137 0.16943 0.18126 Eigenvalues --- 0.19091 0.19489 0.20764 0.21668 0.22109 Eigenvalues --- 0.22191 0.22859 0.23070 0.23505 0.23795 Eigenvalues --- 0.24234 0.24562 0.24804 0.24900 0.25010 Eigenvalues --- 0.25114 0.25378 0.25755 0.26233 0.26706 Eigenvalues --- 0.27493 0.28591 0.29548 0.29970 0.30756 Eigenvalues --- 0.32719 0.33564 0.34462 0.34500 0.34552 Eigenvalues --- 0.34685 0.34731 0.34786 0.35066 0.35349 Eigenvalues --- 0.35419 0.35446 0.35482 0.35496 0.35556 Eigenvalues --- 0.35679 0.35915 0.35996 0.36440 0.37006 Eigenvalues --- 0.39749 0.40964 0.41539 0.42242 0.42531 Eigenvalues --- 0.42975 0.44035 0.45490 0.45689 0.46795 Eigenvalues --- 0.46915 0.46964 0.47452 0.47718 0.47839 Eigenvalues --- 0.48076 0.48761 0.49269 0.51544 0.51823 Eigenvalues --- 0.52971 0.54203 0.54352 0.56791 0.59576 Eigenvalues --- 0.62415 0.68012 1.26607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 193 192 191 190 189 188 187 186 185 184 RFO step: Lambda=-2.53469725D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08477193D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002022 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 -0.00000 0.00000 -0.00000 -0.00000 3.27903 R2 3.23777 0.00000 0.00000 0.00000 0.00000 3.23777 R3 2.55707 -0.00000 0.00000 -0.00000 -0.00000 2.55707 R4 2.53667 0.00000 0.00000 -0.00000 -0.00000 2.53667 R5 2.64916 -0.00000 0.00000 0.00000 0.00000 2.64916 R6 1.84578 -0.00000 0.00000 -0.00000 -0.00000 1.84578 R7 2.54818 -0.00000 0.00000 -0.00000 -0.00000 2.54818 R8 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R9 2.72919 0.00000 0.00000 0.00000 0.00000 2.72919 R10 2.49586 -0.00000 0.00000 0.00000 0.00000 2.49586 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49618 0.00000 0.00000 0.00000 0.00000 2.49618 R13 2.46433 -0.00000 0.00000 0.00000 0.00000 2.46433 R14 2.60306 -0.00000 0.00000 -0.00000 -0.00000 2.60306 R15 2.19649 -0.00000 0.00000 0.00000 0.00000 2.19649 R16 2.04433 0.00000 0.00000 0.00000 0.00000 2.04433 R17 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R18 2.93360 -0.00000 0.00000 0.00000 0.00000 2.93360 R19 2.06229 -0.00000 0.00000 -0.00000 -0.00000 2.06229 R20 2.06255 -0.00000 0.00000 -0.00000 -0.00000 2.06255 R21 2.95554 -0.00000 0.00000 -0.00000 -0.00000 2.95554 R22 2.87914 -0.00000 0.00000 -0.00000 -0.00000 2.87914 R23 2.89676 0.00000 0.00000 0.00000 0.00000 2.89676 R24 2.84058 -0.00000 0.00000 0.00000 0.00000 2.84058 R25 2.06661 -0.00000 0.00000 0.00000 0.00000 2.06661 R26 2.06442 -0.00000 0.00000 0.00000 0.00000 2.06442 R27 2.06542 -0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06500 -0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59094 0.00000 0.00000 0.00000 0.00000 2.59095 R30 2.04201 0.00000 0.00000 -0.00000 -0.00000 2.04201 R31 2.77577 0.00000 0.00000 0.00000 0.00000 2.77577 R32 2.70034 0.00000 0.00000 0.00000 0.00000 2.70034 R33 2.64985 0.00000 0.00000 0.00000 0.00000 2.64985 R34 2.64868 -0.00000 0.00000 -0.00000 -0.00000 2.64868 R35 2.61651 0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05052 -0.00000 0.00000 -0.00000 -0.00000 2.05052 R37 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64725 0.00000 0.00000 -0.00000 -0.00000 2.64725 R40 2.61851 0.00000 0.00000 0.00000 0.00000 2.61851 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 2.63625 -0.00000 0.00000 0.00000 0.00000 2.63625 R44 2.63798 -0.00000 0.00000 -0.00000 -0.00000 2.63798 R45 2.61936 0.00000 0.00000 -0.00000 -0.00000 2.61936 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61876 0.00000 0.00000 0.00000 0.00000 2.61876 R48 2.62818 0.00000 0.00000 -0.00000 -0.00000 2.62818 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61715 0.00000 0.00000 0.00000 0.00000 2.61715 R51 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56465 -0.00000 0.00000 -0.00000 -0.00000 1.56465 A2 1.85758 0.00000 0.00000 -0.00000 -0.00000 1.85758 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.11036 -0.00000 0.00000 -0.00000 -0.00000 2.11036 A5 2.25826 0.00000 0.00000 0.00000 0.00000 2.25826 A6 1.78747 0.00000 0.00000 0.00000 0.00000 1.78747 A7 1.78454 -0.00000 0.00000 0.00000 0.00000 1.78454 A8 1.96018 -0.00000 0.00000 0.00000 0.00000 1.96018 A9 2.01053 -0.00000 0.00000 -0.00000 -0.00000 2.01053 A10 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A11 2.15121 0.00000 0.00000 0.00000 0.00000 2.15121 A12 1.92827 -0.00000 0.00000 -0.00000 -0.00000 1.92827 A13 2.14580 0.00000 0.00000 0.00000 0.00000 2.14580 A14 2.20906 0.00000 0.00000 0.00000 0.00000 2.20906 A15 1.96613 -0.00000 0.00000 -0.00000 -0.00000 1.96613 A16 1.90001 0.00000 0.00000 0.00000 0.00000 1.90001 A17 1.85811 0.00000 0.00000 -0.00000 -0.00000 1.85811 A18 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A19 1.91261 0.00000 0.00000 -0.00000 -0.00000 1.91261 A20 1.89580 -0.00000 0.00000 0.00000 0.00000 1.89580 A21 1.91772 -0.00000 0.00000 -0.00000 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D121 3.13842 0.00000 0.00000 0.00000 0.00000 3.13842 D122 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D123 -0.00389 -0.00000 0.00000 0.00000 0.00000 -0.00389 D124 3.14058 -0.00000 0.00000 -0.00000 -0.00000 3.14058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000117 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-9.428617D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963929 7.975238 6.692540 2 9 0 -2.001261 10.812197 2.800647 3 9 0 2.380785 9.369805 -0.041613 4 8 0 1.081695 8.427958 4.472778 5 7 0 1.113064 11.199952 5.092888 6 7 0 2.115473 10.928009 5.952834 7 7 0 2.702500 12.609288 4.559572 8 7 0 -0.488441 7.381192 6.490050 9 7 0 3.763519 4.213862 11.973991 10 6 0 3.041954 11.797875 5.593181 11 6 0 1.480436 12.199210 4.271075 12 6 0 -0.110828 10.433502 5.113686 13 6 0 -0.055747 9.193712 4.181044 14 6 0 -1.351871 8.340596 4.376924 15 6 0 -1.362352 7.116078 3.454842 16 6 0 -1.474213 7.892844 5.806632 17 6 0 -2.183560 7.277739 8.049045 18 6 0 -0.863940 7.032999 7.768805 19 6 0 2.979739 4.694530 11.262892 20 6 0 0.123598 6.439556 8.679949 21 6 0 -0.114779 6.363639 10.059694 22 6 0 0.815687 5.790149 10.909668 23 6 0 2.015253 5.284742 10.389202 24 6 0 2.268882 5.362444 9.013684 25 6 0 1.328769 5.935276 8.172204 26 6 0 0.065413 9.648017 2.731832 27 6 0 1.181924 9.294126 1.974002 28 6 0 1.294463 9.726218 0.661785 29 6 0 0.328215 10.510797 0.052513 30 6 0 -0.790364 10.871019 0.796337 31 6 0 -0.900857 10.438657 2.107409 32 1 0 3.995474 11.851805 6.101323 33 1 0 0.834205 12.593220 3.499008 34 1 0 0.907116 7.988423 5.327388 35 1 0 -2.211777 8.973385 4.140056 36 1 0 -2.733604 7.070144 8.955699 37 1 0 -1.028487 6.771433 10.479520 38 1 0 0.624270 5.738251 11.976019 39 1 0 3.197567 4.971642 8.611802 40 1 0 1.519916 5.989515 7.106332 41 1 0 1.956950 8.682327 2.418509 42 1 0 0.450731 10.829921 -0.976327 43 1 0 -1.578966 11.482781 0.372260 44 1 0 -0.940220 11.085501 4.834442 45 1 0 -0.254943 10.108844 6.145721 46 1 0 -0.479323 6.499206 3.636944 47 1 0 -2.254903 6.511472 3.634830 48 1 0 -1.362593 7.423915 2.406347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911405 0.000000 3 F 8.709742 5.418604 0.000000 4 O 4.636741 4.240900 4.791079 0.000000 5 N 5.438708 3.886354 5.596397 2.840682 0.000000 6 N 5.921684 5.186251 6.199337 3.083751 1.348438 7 N 7.624460 5.333734 5.636369 4.485316 2.190196 8 N 2.553808 5.260430 7.406055 2.762323 4.370333 9 N 9.343459 12.685463 13.148020 9.012157 10.157753 10 C 7.203594 5.848404 6.171189 4.056385 2.080486 11 C 6.592254 4.025939 5.235975 3.797633 1.344936 12 C 4.083630 3.011196 5.823805 2.419727 1.444226 13 C 4.031106 2.882710 4.878374 1.401878 2.494510 14 C 2.845047 3.002527 5.874986 2.437019 3.842451 15 C 3.712935 3.807555 5.596031 2.954757 5.048654 16 C 1.735187 4.223310 7.158519 2.932265 4.259155 17 C 1.713355 6.330190 9.522013 4.977406 5.915264 18 C 2.540889 6.344954 8.774482 4.073720 5.332221 19 C 8.184031 11.569175 12.247807 7.977889 9.158272 20 C 3.980067 7.628972 9.473484 4.750998 6.042138 21 C 4.696023 8.720221 10.830571 6.075079 7.040361 22 C 6.069949 9.945471 11.627296 6.961491 7.949172 23 C 6.759906 10.211333 11.208178 6.764275 7.990908 24 C 6.292592 9.302460 9.903023 5.605945 7.126364 25 C 4.977761 7.982925 8.964904 4.467691 6.102912 26 C 5.259497 2.373014 3.623582 2.356324 3.013413 27 C 6.418112 3.622230 2.346423 2.646540 3.655730 28 C 7.587478 4.076257 1.342347 4.031676 4.673272 29 C 7.833085 3.615181 2.350270 4.944158 5.147456 30 C 6.919186 2.342432 3.607214 4.794723 4.710795 31 C 5.598939 1.353145 4.065700 3.683530 3.680833 32 H 7.988153 6.923589 6.819326 4.781735 3.122521 33 H 6.778660 3.420471 5.031730 4.284727 2.135277 34 H 4.104729 4.776692 5.736383 0.976743 3.226659 35 H 2.842042 2.284636 6.223756 3.354870 4.113400 36 H 2.448293 7.240439 10.601747 6.041253 6.839114 37 H 4.419989 8.731504 11.360850 6.578593 7.294781 38 H 6.767158 10.808598 12.676632 7.983883 8.800375 39 H 7.118229 9.742147 9.741281 5.792629 7.451158 40 H 4.921299 7.361785 7.953651 3.615750 5.600727 41 H 6.556094 4.511077 2.589298 2.247398 3.768671 42 H 8.866828 4.503122 2.594368 5.988346 6.116452 43 H 7.359818 2.554423 4.507282 5.764140 5.441631 44 H 4.149899 2.310158 6.143989 3.358791 2.072647 45 H 3.491402 3.838471 6.765822 2.722263 2.042161 46 H 4.205781 4.649471 5.472873 2.618297 5.172280 47 H 3.463368 4.388215 6.570837 3.938015 5.954073 48 H 4.608652 3.470421 4.877692 3.354517 5.254030 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432706 6.421980 0.000000 9 N 9.167887 11.250891 7.627893 0.000000 10 C 1.320751 1.357191 5.724958 9.937436 0.000000 11 C 2.201712 1.320922 5.658058 11.327540 2.085035 12 C 2.430045 3.599430 3.369506 10.037842 3.468639 13 C 3.295636 4.406514 2.967147 10.005784 4.286204 14 C 4.604419 5.890077 2.476140 10.045526 5.721692 15 C 5.732891 6.922341 3.169620 10.357283 6.774188 16 C 4.703132 6.422222 1.304069 8.888479 5.974160 17 C 6.016665 8.029658 2.305341 7.756307 7.332727 18 C 5.229317 7.356199 1.377481 6.858899 6.534017 19 C 8.234072 10.375681 6.482781 1.162331 9.088839 20 C 5.617022 7.854542 2.461083 5.390125 6.837874 21 C 6.532518 8.786155 3.730603 4.829831 7.710098 22 C 7.256532 9.507073 4.874956 3.508159 8.325507 23 C 7.178988 9.386472 5.085958 2.591288 8.153332 24 C 6.353570 8.517270 4.248165 3.509501 7.328864 25 C 5.520135 7.712372 2.867502 4.831652 6.629964 26 C 4.026906 4.366232 4.423737 11.341231 4.654998 27 C 4.401384 4.470751 5.181131 11.509713 4.777753 28 C 5.487582 5.048505 6.530433 12.823740 5.627091 29 C 6.179170 5.509489 7.204390 13.913100 6.302377 30 C 5.919172 5.420666 6.684940 13.783887 6.209303 31 C 4.911721 4.869181 5.359638 12.563993 5.435425 32 H 2.099964 2.150013 6.343735 9.637437 1.081812 33 H 3.230455 2.148390 6.153126 12.272728 3.145201 34 H 3.239209 5.016506 1.915226 8.159882 4.374940 35 H 5.082500 6.127471 3.320759 10.942018 6.139300 36 H 6.885773 8.919600 3.349169 7.712395 8.186271 37 H 6.903078 9.112990 4.071772 5.633643 8.106165 38 H 8.089254 10.321524 5.833801 3.489793 9.127149 39 H 6.612061 8.660213 4.888191 3.492685 7.465503 40 H 5.106267 7.190680 2.519933 5.646309 6.192194 41 H 4.190425 4.534425 4.924463 10.702248 4.578473 42 H 7.127009 6.235607 8.277836 14.915011 7.128100 43 H 6.715613 6.093730 7.445780 14.696241 6.979270 44 H 3.257739 3.958142 4.082530 10.968944 4.115929 45 H 2.515375 4.185040 2.759197 9.212360 3.745351 46 H 5.631217 6.950420 2.986334 9.629686 6.655986 47 H 6.631676 7.912923 3.468297 10.537648 7.735495 48 H 6.078913 6.931771 4.176433 11.319067 6.977641 11 12 13 14 15 11 C 0.000000 12 C 2.521872 0.000000 13 C 3.376534 1.552397 0.000000 14 C 4.787699 2.542295 1.564006 0.000000 15 C 5.880978 3.914509 2.559521 1.532902 0.000000 16 C 5.443590 2.965458 2.519294 1.503169 2.479273 17 C 7.205470 4.782404 4.812481 3.912269 4.669819 18 C 6.664829 4.379527 4.265429 3.667799 4.343454 19 C 10.365985 8.961034 8.922409 8.914775 9.256527 20 C 7.379214 5.359552 5.278038 4.930212 5.474255 21 C 8.372975 6.405216 6.524670 6.142690 6.763628 22 C 9.251425 7.484154 7.590653 7.340289 7.878856 23 C 9.248101 7.672093 7.623012 7.538121 7.927632 24 C 8.357951 6.825587 6.590669 6.593845 6.867446 25 C 7.380967 5.626812 5.335133 5.232165 5.557870 26 C 3.298506 2.514215 1.523577 2.534634 2.995325 27 C 3.715530 3.581480 2.532380 3.619858 3.661984 28 C 4.379183 4.721707 3.806811 4.767104 4.655391 29 C 4.687709 5.080769 4.350507 5.121815 5.094897 30 C 4.358260 4.392345 3.848281 4.420286 4.636205 31 C 3.667636 3.108356 2.562043 3.123454 3.614980 32 H 3.129842 4.455190 5.212036 6.625423 7.624780 33 H 1.081178 2.857386 3.579643 4.861530 5.901347 34 H 4.378952 2.657121 1.921960 2.475971 3.068860 35 H 4.904645 2.737496 2.167646 1.093602 2.154212 36 H 8.124725 5.740401 5.871779 4.948578 5.669380 37 H 8.619759 6.560870 6.817951 6.309400 7.041047 38 H 10.091737 8.347296 8.553611 8.271855 8.857512 39 H 8.603963 7.281085 6.931200 7.069755 7.210111 40 H 6.826459 5.136047 4.615940 4.606996 4.786438 41 H 4.003439 3.821819 2.723783 3.860112 3.813777 42 H 5.520007 6.128684 5.434352 6.172796 6.059304 43 H 5.007392 5.073218 4.697539 5.095314 5.349517 44 H 2.723473 1.091316 2.188170 2.813056 4.223483 45 H 3.300829 1.091452 2.176489 2.731043 4.174186 46 H 6.060761 4.218441 2.781335 2.167862 1.092443 47 H 6.834320 4.708121 3.511275 2.170683 1.092973 48 H 5.862036 4.237242 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735482 6.607681 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719647 3.026243 2.501491 3.716134 1.402242 22 C 5.975445 4.403587 3.772379 2.451178 2.423296 23 C 6.322857 5.203691 4.267626 1.428957 2.798839 24 C 5.540656 4.941976 3.762320 2.451604 2.423591 25 C 4.157489 3.762158 2.485095 3.717191 1.401621 26 C 3.860761 6.240901 5.750922 10.286365 6.758528 27 C 4.869056 7.231766 6.548129 10.520071 7.364669 28 C 6.123420 8.524277 7.900751 11.855020 8.744371 29 C 6.573607 8.983663 8.547367 12.904733 9.541988 30 C 5.868580 8.213064 7.959342 12.724444 9.089804 31 C 4.527047 6.851260 6.606911 11.483767 7.761482 32 H 6.758527 7.930710 7.043812 8.882573 7.136748 33 H 5.722539 7.619979 7.213246 11.281424 8.075562 34 H 2.430955 4.179087 3.163857 7.097584 3.775256 35 H 2.118737 4.261010 4.330079 9.797716 5.699552 36 H 3.489917 1.080586 2.214891 6.603709 2.938925 37 H 4.826191 2.738202 2.728272 4.581820 2.162382 38 H 6.863471 5.067056 4.646696 2.673227 3.406842 39 H 6.182874 5.881437 4.632027 2.674419 3.407154 40 H 3.778451 4.032860 2.685237 4.591847 2.151397 41 H 4.886261 7.128788 6.269240 9.755600 6.899046 42 H 7.638087 10.050613 9.624049 13.922550 10.612540 43 H 6.513910 8.773878 8.661449 13.618664 9.866638 44 H 3.379846 5.136011 5.003906 9.876009 6.124087 45 H 2.551912 3.918846 3.530736 8.121786 4.475408 46 H 2.763979 4.793450 4.183914 8.566040 5.079268 47 H 2.689683 4.480798 4.392781 9.428154 5.578142 48 H 3.434282 5.703980 5.399762 10.234441 6.521948 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426822 1.400862 0.000000 25 C 2.414528 2.788911 2.410298 1.385655 0.000000 26 C 8.032258 9.073205 9.026370 7.917264 6.706575 27 C 8.697563 9.605108 9.358696 8.136137 7.051322 28 C 10.080356 10.988219 10.717690 9.473449 8.413014 29 C 10.841533 11.849049 11.704909 10.515432 9.373680 30 C 10.323888 11.431278 11.449936 10.355104 9.124456 31 C 8.970091 10.101233 10.181092 9.138480 7.876129 32 H 7.917249 8.365100 8.089097 7.319479 6.812135 33 H 9.096749 10.059821 10.113531 9.206198 8.149330 34 H 5.106751 6.000218 5.844640 4.726410 3.533579 35 H 6.800756 8.070079 8.397958 7.541051 6.166343 36 H 2.928514 4.248982 5.272023 5.286252 4.290065 37 H 1.085087 2.132821 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158354 3.409018 3.873519 39 H 3.873716 3.409324 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394009 2.142933 1.084233 41 H 8.249611 9.042508 8.664810 7.390214 6.406708 42 H 11.918945 12.915471 12.742527 11.532533 10.412691 43 H 11.054223 12.213820 12.315569 11.266707 10.003443 44 H 7.090881 8.248171 8.557978 7.779317 6.543224 45 H 5.418984 6.518632 6.814167 6.092883 4.902392 46 H 6.434515 7.421073 7.300056 6.144444 4.914854 47 H 6.773541 7.929193 8.084593 7.121585 5.810548 48 H 7.826554 8.928637 8.928151 7.816276 6.534874 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395957 2.380279 2.723385 2.395500 1.384939 32 H 5.626324 5.611823 6.434450 7.199666 7.211731 33 H 3.139080 3.651105 4.059725 4.058428 3.592998 34 H 3.193685 3.609097 4.993778 5.875526 5.632160 35 H 2.761126 4.038796 4.995883 5.052049 4.099010 36 H 7.294960 8.307921 9.595262 10.023949 9.208584 37 H 8.336547 9.142960 10.512600 11.160016 10.517953 38 H 10.052541 10.629937 12.015195 12.846588 12.382721 39 H 8.139589 8.173559 9.456773 10.591357 10.572972 40 H 5.885275 6.113551 7.452916 8.462772 8.305571 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411440 3.870182 3.380227 2.164331 1.084429 44 H 2.738362 3.986808 4.924685 4.980568 4.046573 45 H 3.459715 4.486824 5.711446 6.134234 5.429871 46 H 3.321291 3.651945 4.734078 5.439957 5.222887 47 H 4.004645 4.723695 5.636628 5.958195 5.404402 48 H 2.663038 3.187347 3.924798 4.234171 3.847350 31 32 33 34 35 31 C 0.000000 32 H 6.474751 0.000000 33 H 3.096632 4.161173 0.000000 34 H 4.431781 5.006260 4.955042 0.000000 35 H 2.827930 7.117712 4.774113 3.479570 0.000000 36 H 7.848880 8.734542 8.544537 5.221371 5.204330 37 H 9.140955 8.379675 9.278490 5.636673 6.814512 38 H 11.036724 9.124286 10.903870 7.024782 8.939327 39 H 9.433581 7.367211 9.477056 5.013432 8.079075 40 H 7.116476 6.442427 7.555918 2.745141 5.623861 41 H 3.368759 5.269182 4.209883 3.169422 4.519594 42 H 3.389588 7.981390 4.825443 6.929591 6.059130 43 H 2.135596 8.002045 4.102807 6.553201 4.570974 44 H 2.802975 5.152987 2.684248 3.639717 2.561262 45 H 4.102920 4.594119 3.789916 2.552692 3.023435 46 H 4.246933 7.399141 6.235494 2.645295 3.062039 47 H 4.425973 8.583120 6.822660 3.878725 2.513590 48 H 3.064511 7.871971 5.722023 3.742023 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306226 0.000000 38 H 4.708671 2.457352 0.000000 39 H 6.300854 4.958543 4.304358 0.000000 40 H 4.762389 4.299320 4.957738 2.473260 0.000000 41 H 8.205808 8.805921 10.089084 7.325653 5.423829 42 H 11.086977 12.243196 13.918279 11.567055 9.481670 43 H 9.720082 11.164969 13.133967 11.536908 9.226417 44 H 6.026946 7.105341 9.057749 8.292707 6.097772 45 H 4.824254 5.524354 7.339446 6.662749 4.587131 46 H 5.804903 6.869973 8.446131 6.371984 4.036508 47 H 5.371492 6.958553 8.857931 7.541270 5.154903 48 H 6.700659 8.106385 9.918049 8.081854 5.697036 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953018 2.522812 0.000000 44 H 4.472759 5.980394 4.525141 0.000000 45 H 4.562843 7.193157 6.080592 1.772827 0.000000 46 H 3.490850 6.395496 6.058333 4.762408 4.401567 47 H 4.892009 6.872571 5.984578 4.908076 4.821359 48 H 3.550087 5.131424 4.545187 4.413758 4.734834 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305668 0.0724291 0.0656208 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9869090827 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= -0.000023 -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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 970. Iteration 1 A*A^-1 deviation from orthogonality is 2.98D-15 for 1101 308. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 970. Iteration 1 A^-1*A deviation from orthogonality is 2.81D-15 for 2856 2396. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 A.U. after 4 cycles NFock= 4 Conv=0.24D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000000005 -0.000000016 2 9 0.000000193 0.000000702 0.000000391 3 9 0.000000116 0.000000857 0.000000170 4 8 0.000000003 0.000000099 -0.000000098 5 7 0.000000006 -0.000000032 0.000000578 6 7 0.000000323 -0.000000256 0.000000472 7 7 0.000000365 -0.000000050 0.000000834 8 7 -0.000000121 -0.000000093 -0.000000349 9 7 -0.000000441 -0.000001490 -0.000000799 10 6 0.000000249 -0.000000243 0.000000551 11 6 0.000000404 0.000000120 0.000000702 12 6 0.000000315 0.000000054 0.000000304 13 6 0.000000111 0.000000375 0.000000160 14 6 -0.000000007 0.000000278 -0.000000041 15 6 -0.000000128 0.000000531 -0.000000246 16 6 -0.000000003 0.000000065 -0.000000164 17 6 -0.000000181 -0.000000192 -0.000000349 18 6 -0.000000226 -0.000000375 -0.000000112 19 6 -0.000000382 -0.000001307 -0.000000714 20 6 -0.000000212 -0.000000567 -0.000000356 21 6 -0.000000232 -0.000000809 -0.000000449 22 6 -0.000000172 -0.000001087 -0.000000539 23 6 -0.000000357 -0.000001049 -0.000000514 24 6 -0.000000339 -0.000000826 -0.000000568 25 6 -0.000000191 -0.000000619 -0.000000477 26 6 0.000000164 0.000000516 0.000000182 27 6 0.000000112 0.000000555 0.000000145 28 6 0.000000092 0.000000831 0.000000224 29 6 0.000000244 0.000001000 0.000000370 30 6 0.000000243 0.000000950 0.000000454 31 6 0.000000157 0.000000768 0.000000288 32 1 0.000000257 -0.000000434 0.000000640 33 1 0.000000335 0.000000356 0.000000751 34 1 -0.000000051 -0.000000042 -0.000000029 35 1 0.000000062 0.000000486 0.000000061 36 1 -0.000000112 -0.000000401 -0.000000292 37 1 -0.000000178 -0.000000799 -0.000000339 38 1 -0.000000280 -0.000001227 -0.000000522 39 1 -0.000000334 -0.000000842 -0.000000623 40 1 -0.000000242 -0.000000415 -0.000000479 41 1 0.000000029 0.000000435 0.000000060 42 1 0.000000254 0.000001186 0.000000437 43 1 0.000000285 0.000001114 0.000000539 44 1 0.000000225 0.000000225 0.000000444 45 1 0.000000091 -0.000000039 0.000000333 46 1 -0.000000146 0.000000421 -0.000000384 47 1 -0.000000157 0.000000553 -0.000000403 48 1 -0.000000067 0.000000712 -0.000000227 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001490 RMS 0.000000480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000108 RMS 0.000000030 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= -4.87D-11 DEPred=-9.43D-12 R= 5.16D+00 Trust test= 5.16D+00 RLast= 6.59D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= -1 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00208 0.00314 0.00342 0.00420 0.00693 Eigenvalues --- 0.00849 0.00956 0.01331 0.01483 0.01655 Eigenvalues --- 0.01805 0.01915 0.02037 0.02072 0.02078 Eigenvalues --- 0.02139 0.02150 0.02169 0.02184 0.02194 Eigenvalues --- 0.02203 0.02211 0.02219 0.02236 0.02242 Eigenvalues --- 0.02261 0.02269 0.02286 0.02295 0.02405 Eigenvalues --- 0.02449 0.02500 0.03199 0.04546 0.04780 Eigenvalues --- 0.04888 0.05064 0.05448 0.05546 0.05598 Eigenvalues --- 0.05845 0.05929 0.06537 0.06701 0.07449 Eigenvalues --- 0.07472 0.08510 0.08659 0.09840 0.12720 Eigenvalues --- 0.14921 0.15364 0.15819 0.15903 0.15961 Eigenvalues --- 0.15993 0.16001 0.16002 0.16010 0.16019 Eigenvalues --- 0.16028 0.16098 0.16137 0.16943 0.18126 Eigenvalues --- 0.19091 0.19489 0.20764 0.21668 0.22109 Eigenvalues --- 0.22191 0.22859 0.23070 0.23505 0.23795 Eigenvalues --- 0.24234 0.24562 0.24804 0.24900 0.25010 Eigenvalues --- 0.25114 0.25378 0.25755 0.26233 0.26706 Eigenvalues --- 0.27493 0.28591 0.29548 0.29970 0.30756 Eigenvalues --- 0.32719 0.33564 0.34462 0.34500 0.34552 Eigenvalues --- 0.34685 0.34731 0.34786 0.35066 0.35349 Eigenvalues --- 0.35419 0.35446 0.35482 0.35496 0.35556 Eigenvalues --- 0.35679 0.35915 0.35996 0.36440 0.37006 Eigenvalues --- 0.39749 0.40964 0.41539 0.42242 0.42531 Eigenvalues --- 0.42975 0.44035 0.45490 0.45689 0.46795 Eigenvalues --- 0.46915 0.46964 0.47452 0.47718 0.47839 Eigenvalues --- 0.48076 0.48761 0.49269 0.51544 0.51823 Eigenvalues --- 0.52971 0.54203 0.54352 0.56791 0.59576 Eigenvalues --- 0.62415 0.68012 1.26607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 194 193 192 191 190 189 188 187 186 185 RFO step: Lambda=-1.73003471D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08477189D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001557 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 0.00000 0.00000 0.00000 0.00000 3.27903 R2 3.23777 -0.00000 0.00000 -0.00000 -0.00000 3.23777 R3 2.55707 0.00000 0.00000 0.00000 0.00000 2.55707 R4 2.53667 0.00000 0.00000 0.00000 0.00000 2.53667 R5 2.64916 0.00000 0.00000 -0.00000 -0.00000 2.64916 R6 1.84578 0.00000 0.00000 0.00000 0.00000 1.84578 R7 2.54818 0.00000 0.00000 0.00000 0.00000 2.54818 R8 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R9 2.72919 -0.00000 0.00000 -0.00000 -0.00000 2.72919 R10 2.49586 -0.00000 0.00000 -0.00000 -0.00000 2.49586 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49618 -0.00000 0.00000 -0.00000 -0.00000 2.49618 R13 2.46433 -0.00000 0.00000 -0.00000 -0.00000 2.46433 R14 2.60306 0.00000 0.00000 0.00000 0.00000 2.60306 R15 2.19649 -0.00000 0.00000 -0.00000 -0.00000 2.19649 R16 2.04433 -0.00000 0.00000 -0.00000 -0.00000 2.04433 R17 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R18 2.93360 -0.00000 0.00000 -0.00000 -0.00000 2.93360 R19 2.06229 0.00000 0.00000 0.00000 0.00000 2.06229 R20 2.06255 0.00000 0.00000 0.00000 0.00000 2.06255 R21 2.95554 0.00000 0.00000 0.00000 0.00000 2.95554 R22 2.87914 0.00000 0.00000 0.00000 0.00000 2.87914 R23 2.89676 -0.00000 0.00000 -0.00000 -0.00000 2.89676 R24 2.84058 0.00000 0.00000 -0.00000 -0.00000 2.84058 R25 2.06661 0.00000 0.00000 -0.00000 -0.00000 2.06661 R26 2.06442 0.00000 0.00000 -0.00000 -0.00000 2.06442 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59095 -0.00000 0.00000 -0.00000 -0.00000 2.59094 R30 2.04201 -0.00000 0.00000 0.00000 0.00000 2.04201 R31 2.77577 0.00000 0.00000 -0.00000 -0.00000 2.77577 R32 2.70034 -0.00000 0.00000 0.00000 0.00000 2.70034 R33 2.64985 -0.00000 0.00000 -0.00000 -0.00000 2.64985 R34 2.64868 0.00000 0.00000 0.00000 0.00000 2.64868 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05052 -0.00000 0.00000 0.00000 0.00000 2.05052 R37 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64725 -0.00000 0.00000 0.00000 0.00000 2.64725 R40 2.61851 -0.00000 0.00000 -0.00000 -0.00000 2.61851 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 2.63625 -0.00000 0.00000 -0.00000 -0.00000 2.63625 R44 2.63798 0.00000 0.00000 0.00000 0.00000 2.63798 R45 2.61936 0.00000 0.00000 0.00000 0.00000 2.61936 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61876 -0.00000 0.00000 -0.00000 -0.00000 2.61876 R48 2.62818 0.00000 0.00000 0.00000 0.00000 2.62818 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61715 -0.00000 0.00000 -0.00000 -0.00000 2.61715 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56465 0.00000 0.00000 0.00000 0.00000 1.56465 A2 1.85758 -0.00000 0.00000 0.00000 0.00000 1.85758 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.11036 0.00000 0.00000 0.00000 0.00000 2.11036 A5 2.25826 -0.00000 0.00000 -0.00000 -0.00000 2.25826 A6 1.78747 -0.00000 0.00000 -0.00000 -0.00000 1.78747 A7 1.78454 0.00000 0.00000 -0.00000 -0.00000 1.78454 A8 1.96018 0.00000 0.00000 -0.00000 -0.00000 1.96018 A9 2.01053 0.00000 0.00000 0.00000 0.00000 2.01053 A10 2.12142 -0.00000 0.00000 -0.00000 -0.00000 2.12142 A11 2.15121 -0.00000 0.00000 -0.00000 -0.00000 2.15121 A12 1.92827 0.00000 0.00000 0.00000 0.00000 1.92827 A13 2.14580 -0.00000 0.00000 -0.00000 -0.00000 2.14580 A14 2.20906 -0.00000 0.00000 -0.00000 -0.00000 2.20906 A15 1.96613 0.00000 0.00000 0.00000 0.00000 1.96613 A16 1.90001 -0.00000 0.00000 -0.00000 -0.00000 1.90001 A17 1.85811 -0.00000 0.00000 0.00000 0.00000 1.85811 A18 1.92877 -0.00000 0.00000 -0.00000 -0.00000 1.92877 A19 1.91261 -0.00000 0.00000 0.00000 0.00000 1.91261 A20 1.89580 -0.00000 0.00000 -0.00000 -0.00000 1.89580 A21 1.91772 0.00000 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0.00000 0.00106 D121 3.13842 0.00000 0.00000 -0.00000 -0.00000 3.13842 D122 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D123 -0.00389 0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14058 0.00000 0.00000 0.00000 0.00000 3.14058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000091 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-5.993510D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963929 7.975236 6.692538 2 9 0 -2.001262 10.812193 2.800645 3 9 0 2.380794 9.369816 -0.041607 4 8 0 1.081695 8.427955 4.472778 5 7 0 1.113058 11.199952 5.092891 6 7 0 2.115474 10.928002 5.952828 7 7 0 2.702487 12.609297 4.559579 8 7 0 -0.488442 7.381185 6.490046 9 7 0 3.763520 4.213864 11.973989 10 6 0 3.041950 11.797874 5.593178 11 6 0 1.480423 12.199218 4.271086 12 6 0 -0.110830 10.433497 5.113689 13 6 0 -0.055747 9.193709 4.181044 14 6 0 -1.351871 8.340591 4.376920 15 6 0 -1.362348 7.116074 3.454838 16 6 0 -1.474214 7.892839 5.806629 17 6 0 -2.183560 7.277740 8.049044 18 6 0 -0.863940 7.032997 7.768803 19 6 0 2.979740 4.694531 11.262891 20 6 0 0.123598 6.439555 8.679947 21 6 0 -0.114767 6.363665 10.059696 22 6 0 0.815699 5.790176 10.909670 23 6 0 2.015252 5.284743 10.389201 24 6 0 2.268870 5.362418 9.013679 25 6 0 1.328757 5.935250 8.172198 26 6 0 0.065415 9.648017 2.731833 27 6 0 1.181929 9.294130 1.974005 28 6 0 1.294469 9.726225 0.661789 29 6 0 0.328220 10.510803 0.052516 30 6 0 -0.790361 10.871021 0.796338 31 6 0 -0.900856 10.438656 2.107409 32 1 0 3.995473 11.851802 6.101313 33 1 0 0.834185 12.593235 3.499028 34 1 0 0.907117 7.988419 5.327388 35 1 0 -2.211777 8.973380 4.140052 36 1 0 -2.733602 7.070146 8.955699 37 1 0 -1.028464 6.771481 10.479523 38 1 0 0.624292 5.738299 11.976024 39 1 0 3.197545 4.971596 8.611795 40 1 0 1.519894 5.989469 7.106324 41 1 0 1.956955 8.682332 2.418513 42 1 0 0.450738 10.829930 -0.976323 43 1 0 -1.578963 11.482782 0.372261 44 1 0 -0.940224 11.085494 4.834445 45 1 0 -0.254947 10.108837 6.145723 46 1 0 -0.479318 6.499204 3.636941 47 1 0 -2.254897 6.511465 3.634823 48 1 0 -1.362588 7.423912 2.406343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911403 0.000000 3 F 8.709743 5.418604 0.000000 4 O 4.636741 4.240901 4.791078 0.000000 5 N 5.438703 3.886353 5.596394 2.840685 0.000000 6 N 5.921684 5.186250 6.199322 3.083745 1.348438 7 N 7.624454 5.333731 5.636367 4.485323 2.190196 8 N 2.553808 5.260429 7.406056 2.762323 4.370334 9 N 9.343459 12.685460 13.148016 9.012154 10.157749 10 C 7.203592 5.848401 6.171175 4.056384 2.080486 11 C 6.592246 4.025936 5.235982 3.797642 1.344936 12 C 4.083624 3.011198 5.823804 2.419728 1.444226 13 C 4.031104 2.882711 4.878374 1.401878 2.494510 14 C 2.845048 3.002527 5.874987 2.437019 3.842451 15 C 3.712940 3.807555 5.596034 2.954755 5.048654 16 C 1.735187 4.223310 7.158520 2.932265 4.259155 17 C 1.713355 6.330187 9.522013 4.977405 5.915257 18 C 2.540889 6.344952 8.774482 4.073719 5.332217 19 C 8.184030 11.569173 12.247804 7.977886 9.158269 20 C 3.980067 7.628970 9.473483 4.750996 6.042134 21 C 4.696024 8.720211 10.830562 6.075069 7.040338 22 C 6.069950 9.945462 11.627288 6.961481 7.949152 23 C 6.759905 10.211330 11.208176 6.764272 7.990904 24 C 6.292591 9.302465 9.903029 5.605951 7.126378 25 C 4.977760 7.982931 8.964911 4.467699 6.102929 26 C 5.259496 2.373014 3.623582 2.356324 3.013412 27 C 6.418113 3.622230 2.346423 2.646539 3.655729 28 C 7.587479 4.076257 1.342347 4.031676 4.673270 29 C 7.833086 3.615181 2.350270 4.944157 5.147453 30 C 6.919186 2.342432 3.607214 4.794723 4.710793 31 C 5.598938 1.353145 4.065700 3.683530 3.680832 32 H 7.988153 6.923585 6.819305 4.781732 3.122521 33 H 6.778649 3.420469 5.031752 4.284741 2.135278 34 H 4.104729 4.776693 5.736383 0.976743 3.226661 35 H 2.842043 2.284636 6.223756 3.354870 4.113399 36 H 2.448293 7.240437 10.601748 6.041252 6.839106 37 H 4.419990 8.731487 11.360835 6.578577 7.294743 38 H 6.767159 10.808585 12.676619 7.983869 8.800344 39 H 7.118227 9.742157 9.741293 5.792642 7.451186 40 H 4.921296 7.361798 7.953667 3.615770 5.600763 41 H 6.556095 4.511077 2.589298 2.247397 3.768669 42 H 8.866829 4.503122 2.594367 5.988346 6.116449 43 H 7.359817 2.554423 4.507282 5.764140 5.441629 44 H 4.149891 2.310159 6.143989 3.358791 2.072646 45 H 3.491396 3.838473 6.765822 2.722265 2.042161 46 H 4.205786 4.649471 5.472876 2.618294 5.172280 47 H 3.463375 4.388216 6.570840 3.938013 5.954074 48 H 4.608657 3.470422 4.877695 3.354515 5.254031 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432707 6.421984 0.000000 9 N 9.167884 11.250892 7.627892 0.000000 10 C 1.320751 1.357191 5.724961 9.937436 0.000000 11 C 2.201712 1.320921 5.658060 11.327539 2.085035 12 C 2.430045 3.599429 3.369504 10.037836 3.468639 13 C 3.295632 4.406516 2.967146 10.005781 4.286201 14 C 4.604418 5.890078 2.476140 10.045524 5.721691 15 C 5.732887 6.922343 3.169619 10.357282 6.774185 16 C 4.703133 6.422223 1.304069 8.888479 5.974162 17 C 6.016663 8.029652 2.305341 7.756307 7.332724 18 C 5.229316 7.356197 1.377481 6.858899 6.534017 19 C 8.234069 10.375682 6.482780 1.162331 9.088839 20 C 5.617020 7.854541 2.461083 5.390125 6.837873 21 C 6.532497 8.786132 3.730600 4.829831 7.710076 22 C 7.256512 9.507052 4.874954 3.508159 8.325487 23 C 7.178985 9.386473 5.085958 2.591288 8.153332 24 C 6.353587 8.517293 4.248166 3.509500 7.328886 25 C 5.520155 7.712396 2.867504 4.831652 6.629988 26 C 4.026899 4.366232 4.423737 11.341228 4.654991 27 C 4.401372 4.470751 5.181131 11.509709 4.777743 28 C 5.487569 5.048503 6.530433 12.823736 5.627079 29 C 6.179159 5.509485 7.204390 13.913096 6.302365 30 C 5.919164 5.420661 6.684939 13.783884 6.209294 31 C 4.911716 4.869178 5.359638 12.563990 5.435419 32 H 2.099964 2.150013 6.343739 9.637439 1.081812 33 H 3.230455 2.148390 6.153128 12.272727 3.145201 34 H 3.239206 5.016512 1.915226 8.159879 4.374941 35 H 5.082500 6.127469 3.320759 10.942017 6.139299 36 H 6.885771 8.919592 3.349169 7.712393 8.186267 37 H 6.903042 9.112948 4.071768 5.633644 8.106126 38 H 8.089223 10.321490 5.833798 3.489793 9.127116 39 H 6.612092 8.660254 4.888194 3.492684 7.465543 40 H 5.106308 7.190727 2.519938 5.646308 6.192240 41 H 4.190411 4.534427 4.924463 10.702244 4.578462 42 H 7.126998 6.235602 8.277836 14.915007 7.128088 43 H 6.715607 6.093725 7.445779 14.696238 6.979262 44 H 3.257741 3.958139 4.082527 10.968938 4.115929 45 H 2.515380 4.185040 2.759196 9.212354 3.745354 46 H 5.631211 6.950423 2.986333 9.629685 6.655982 47 H 6.631673 7.912925 3.468296 10.537647 7.735494 48 H 6.078907 6.931772 4.176432 11.319065 6.977637 11 12 13 14 15 11 C 0.000000 12 C 2.521871 0.000000 13 C 3.376538 1.552397 0.000000 14 C 4.787701 2.542295 1.564006 0.000000 15 C 5.880982 3.914509 2.559521 1.532902 0.000000 16 C 5.443590 2.965456 2.519293 1.503169 2.479273 17 C 7.205462 4.782397 4.812478 3.912269 4.669823 18 C 6.664825 4.379521 4.265427 3.667799 4.343455 19 C 10.365983 8.961029 8.922406 8.914774 9.256526 20 C 7.379211 5.359546 5.278035 4.930212 5.474256 21 C 8.372951 6.405196 6.524659 6.142686 6.763632 22 C 9.251404 7.484136 7.590643 7.340286 7.878859 23 C 9.248099 7.672087 7.623009 7.538119 7.927632 24 C 8.357970 6.825594 6.590674 6.593846 6.867442 25 C 7.380988 5.626822 5.335140 5.232166 5.557866 26 C 3.298511 2.514215 1.523577 2.534634 2.995326 27 C 3.715537 3.581480 2.532380 3.619859 3.661986 28 C 4.379189 4.721706 3.806811 4.767105 4.655393 29 C 4.687712 5.080768 4.350507 5.121816 5.094900 30 C 4.358261 4.392346 3.848281 4.420287 4.636207 31 C 3.667637 3.108357 2.562043 3.123455 3.614981 32 H 3.129842 4.455190 5.212032 6.625422 7.624775 33 H 1.081178 2.857385 3.579651 4.861534 5.901355 34 H 4.378959 2.657121 1.921961 2.475972 3.068859 35 H 4.904644 2.737497 2.167647 1.093602 2.154212 36 H 8.124715 5.740393 5.871777 4.948579 5.669384 37 H 8.619718 6.560838 6.817933 6.309395 7.041053 38 H 10.091704 8.347271 8.553597 8.271851 8.857517 39 H 8.603998 7.281103 6.931211 7.069757 7.210105 40 H 6.826500 5.136072 4.615957 4.607000 4.786429 41 H 4.003448 3.821817 2.723782 3.860113 3.813778 42 H 5.520009 6.128684 5.434352 6.172797 6.059307 43 H 5.007390 5.073219 4.697539 5.095315 5.349518 44 H 2.723469 1.091316 2.188169 2.813054 4.223482 45 H 3.300827 1.091453 2.176489 2.731044 4.174186 46 H 6.060766 4.218440 2.781334 2.167862 1.092443 47 H 6.834323 4.708121 3.511275 2.170684 1.092973 48 H 5.862040 4.237242 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735481 6.607681 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719645 3.026245 2.501490 3.716134 1.402242 22 C 5.975444 4.403588 3.772379 2.451178 2.423296 23 C 6.322856 5.203691 4.267625 1.428957 2.798838 24 C 5.540657 4.941974 3.762319 2.451604 2.423591 25 C 4.157490 3.762156 2.485095 3.717191 1.401621 26 C 3.860761 6.240899 5.750921 10.286362 6.758526 27 C 4.869057 7.231766 6.548128 10.520068 7.364667 28 C 6.123421 8.524276 7.900750 11.855017 8.744370 29 C 6.573608 8.983662 8.547366 12.904730 9.541986 30 C 5.868580 8.213063 7.959341 12.724441 9.089802 31 C 4.527047 6.851258 6.606910 11.483764 7.761480 32 H 6.758529 7.930709 7.043813 8.882574 7.136749 33 H 5.722539 7.619968 7.213241 11.281423 8.075558 34 H 2.430956 4.179086 3.163855 7.097581 3.775253 35 H 2.118737 4.261010 4.330079 9.797715 5.699552 36 H 3.489918 1.080586 2.214890 6.603707 2.938924 37 H 4.826187 2.738207 2.728271 4.581821 2.162382 38 H 6.863469 5.067059 4.646696 2.673227 3.406842 39 H 6.182875 5.881435 4.632026 2.674418 3.407154 40 H 3.778453 4.032857 2.685236 4.591847 2.151397 41 H 4.886262 7.128788 6.269239 9.755597 6.899044 42 H 7.638088 10.050613 9.624048 13.922547 10.612538 43 H 6.513910 8.773876 8.661448 13.618661 9.866636 44 H 3.379843 5.136003 5.003900 9.876003 6.124080 45 H 2.551911 3.918838 3.530730 8.121780 4.475402 46 H 2.763979 4.793455 4.183916 8.566039 5.079269 47 H 2.689683 4.480804 4.392783 9.428154 5.578144 48 H 3.434282 5.703983 5.399763 10.234440 6.521949 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426822 1.400862 0.000000 25 C 2.414528 2.788912 2.410298 1.385655 0.000000 26 C 8.032247 9.073196 9.026367 7.917269 6.706582 27 C 8.697553 9.605099 9.358693 8.136142 7.051329 28 C 10.080347 10.988211 10.717688 9.473454 8.413020 29 C 10.841523 11.849040 11.704906 10.515438 9.373686 30 C 10.323879 11.431268 11.449934 10.355109 9.124462 31 C 8.970080 10.101224 10.181089 9.138485 7.876135 32 H 7.917229 8.365080 8.089099 7.319504 6.812161 33 H 9.096725 10.059800 10.113529 9.206216 8.149349 34 H 5.106741 6.000209 5.844637 4.726415 3.533586 35 H 6.800753 8.070076 8.397957 7.541053 6.166345 36 H 2.928519 4.248984 5.272021 5.286248 4.290061 37 H 1.085087 2.132821 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158353 3.409018 3.873519 39 H 3.873716 3.409324 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394009 2.142933 1.084233 41 H 8.249601 9.042499 8.664807 7.390219 6.406715 42 H 11.918935 12.915462 12.742525 11.532538 10.412697 43 H 11.054213 12.213811 12.315566 11.266711 10.003448 44 H 7.090860 8.248153 8.557971 7.779324 6.543232 45 H 5.418962 6.518613 6.814161 6.092890 4.902403 46 H 6.434520 7.421077 7.300055 6.144439 4.914849 47 H 6.773550 7.929201 8.084593 7.121578 5.810540 48 H 7.826556 8.928639 8.928150 7.816273 6.534870 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395957 2.380279 2.723385 2.395500 1.384939 32 H 5.626315 5.611808 6.434433 7.199650 7.211720 33 H 3.139093 3.651125 4.059745 4.058443 3.593007 34 H 3.193686 3.609097 4.993778 5.875527 5.632160 35 H 2.761126 4.038796 4.995883 5.052049 4.099010 36 H 7.294959 8.307920 9.595262 10.023949 9.208583 37 H 8.336530 9.142945 10.512585 11.160000 10.517937 38 H 10.052527 10.629923 12.015182 12.846575 12.382707 39 H 8.139600 8.173571 9.456785 10.591369 10.572983 40 H 5.885291 6.113567 7.452931 8.462786 8.305585 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411440 3.870182 3.380227 2.164331 1.084430 44 H 2.738362 3.986807 4.924685 4.980568 4.046574 45 H 3.459716 4.486824 5.711446 6.134234 5.429872 46 H 3.321291 3.651946 4.734080 5.439959 5.222888 47 H 4.004647 4.723697 5.636631 5.958198 5.404404 48 H 2.663039 3.187349 3.924801 4.234174 3.847352 31 32 33 34 35 31 C 0.000000 32 H 6.474743 0.000000 33 H 3.096640 4.161173 0.000000 34 H 4.431781 5.006260 4.955053 0.000000 35 H 2.827929 7.117711 4.774112 3.479570 0.000000 36 H 7.848879 8.734541 8.544523 5.221370 5.204331 37 H 9.140938 8.379638 9.278448 5.636658 6.814505 38 H 11.036711 9.124254 10.903837 7.024770 8.939323 39 H 9.433592 7.367255 9.477090 5.013443 8.079079 40 H 7.116491 6.442475 7.555958 2.745161 5.623865 41 H 3.368759 5.269167 4.209903 3.169421 4.519594 42 H 3.389588 7.981372 4.825457 6.929591 6.059130 43 H 2.135596 8.002035 4.102811 6.553201 4.570974 44 H 2.802976 5.152989 2.684240 3.639716 2.561261 45 H 4.102921 4.594123 3.789912 2.552692 3.023436 46 H 4.246933 7.399135 6.235505 2.645293 3.062039 47 H 4.425974 8.583117 6.822667 3.878724 2.513591 48 H 3.064513 7.871965 5.722033 3.742022 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306238 0.000000 38 H 4.708676 2.457353 0.000000 39 H 6.300848 4.958543 4.304358 0.000000 40 H 4.762382 4.299319 4.957738 2.473261 0.000000 41 H 8.205808 8.805906 10.089070 7.325665 5.423846 42 H 11.086977 12.243180 13.918265 11.567066 9.481684 43 H 9.720081 11.164952 13.133953 11.536919 9.226430 44 H 6.026937 7.105309 9.057724 8.292723 6.097793 45 H 4.824246 5.524319 7.339419 6.662766 4.587157 46 H 5.804908 6.869980 8.446137 6.371976 4.036495 47 H 5.371499 6.958568 8.857942 7.541258 5.154886 48 H 6.700664 8.106389 9.918053 8.081849 5.697029 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953018 2.522813 0.000000 44 H 4.472757 5.980394 4.525142 0.000000 45 H 4.562842 7.193157 6.080593 1.772827 0.000000 46 H 3.490851 6.395498 6.058334 4.762406 4.401566 47 H 4.892011 6.872574 5.984580 4.908075 4.821359 48 H 3.550089 5.131427 4.545188 4.413757 4.734834 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305668 0.0724291 0.0656209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9870750199 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= 0.000019 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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 181. Iteration 1 A*A^-1 deviation from orthogonality is 3.01D-15 for 1351 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1524. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 3291 3008. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 A.U. after 3 cycles NFock= 3 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 -0.000000113 0.000000105 -0.000000232 2 9 0.000000239 0.000000692 0.000000408 3 9 0.000000135 0.000000838 0.000000160 4 8 -0.000000047 0.000000101 0.000000107 5 7 0.000000447 -0.000000011 0.000000543 6 7 0.000000069 -0.000000181 0.000000363 7 7 0.000000435 0.000000030 0.000000718 8 7 -0.000000232 -0.000000078 -0.000000168 9 7 -0.000000387 -0.000001529 -0.000000742 10 6 0.000000272 -0.000000340 0.000000746 11 6 0.000000149 0.000000066 0.000000682 12 6 0.000000113 0.000000165 0.000000401 13 6 0.000000025 0.000000199 0.000000082 14 6 -0.000000043 0.000000409 -0.000000020 15 6 -0.000000093 0.000000518 -0.000000296 16 6 0.000000110 0.000000040 -0.000000055 17 6 -0.000000126 -0.000000312 -0.000000153 18 6 0.000000012 -0.000000296 -0.000000522 19 6 -0.000000505 -0.000001225 -0.000000806 20 6 -0.000000200 -0.000000601 -0.000000393 21 6 -0.000000213 -0.000000834 -0.000000347 22 6 -0.000000256 -0.000001084 -0.000000502 23 6 -0.000000238 -0.000001100 -0.000000593 24 6 -0.000000284 -0.000000827 -0.000000489 25 6 -0.000000240 -0.000000582 -0.000000484 26 6 0.000000101 0.000000548 0.000000195 27 6 0.000000035 0.000000600 0.000000192 28 6 0.000000179 0.000000786 0.000000258 29 6 0.000000185 0.000001021 0.000000347 30 6 0.000000206 0.000000979 0.000000443 31 6 0.000000259 0.000000672 0.000000409 32 1 0.000000308 -0.000000422 0.000000654 33 1 0.000000386 0.000000315 0.000000754 34 1 -0.000000015 0.000000022 -0.000000203 35 1 0.000000052 0.000000443 0.000000063 36 1 -0.000000197 -0.000000389 -0.000000257 37 1 -0.000000211 -0.000000832 -0.000000337 38 1 -0.000000308 -0.000001247 -0.000000530 39 1 -0.000000341 -0.000000808 -0.000000648 40 1 -0.000000228 -0.000000392 -0.000000439 41 1 0.000000041 0.000000427 0.000000022 42 1 0.000000246 0.000001192 0.000000414 43 1 0.000000296 0.000001114 0.000000529 44 1 0.000000236 0.000000216 0.000000481 45 1 0.000000146 -0.000000080 0.000000239 46 1 -0.000000176 0.000000404 -0.000000386 47 1 -0.000000155 0.000000565 -0.000000394 48 1 -0.000000074 0.000000703 -0.000000212 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001529 RMS 0.000000481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000140 RMS 0.000000037 Search for a local minimum. Step number 195 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 195 DE= 5.00D-12 DEPred=-5.99D-12 R=-8.35D-01 Trust test=-8.35D-01 RLast= 5.24D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00208 0.00314 0.00342 0.00420 0.00693 Eigenvalues --- 0.00849 0.00956 0.01331 0.01483 0.01655 Eigenvalues --- 0.01805 0.01915 0.02037 0.02072 0.02078 Eigenvalues --- 0.02139 0.02150 0.02169 0.02184 0.02194 Eigenvalues --- 0.02203 0.02211 0.02219 0.02236 0.02242 Eigenvalues --- 0.02261 0.02269 0.02286 0.02295 0.02405 Eigenvalues --- 0.02449 0.02500 0.03199 0.04546 0.04780 Eigenvalues --- 0.04888 0.05064 0.05448 0.05546 0.05598 Eigenvalues --- 0.05845 0.05929 0.06537 0.06701 0.07449 Eigenvalues --- 0.07472 0.08510 0.08659 0.09840 0.12720 Eigenvalues --- 0.14921 0.15364 0.15819 0.15903 0.15961 Eigenvalues --- 0.15993 0.16001 0.16002 0.16010 0.16019 Eigenvalues --- 0.16028 0.16098 0.16137 0.16943 0.18126 Eigenvalues --- 0.19091 0.19489 0.20764 0.21668 0.22109 Eigenvalues --- 0.22191 0.22859 0.23070 0.23505 0.23795 Eigenvalues --- 0.24234 0.24562 0.24804 0.24900 0.25010 Eigenvalues --- 0.25114 0.25378 0.25755 0.26233 0.26706 Eigenvalues --- 0.27493 0.28591 0.29548 0.29970 0.30756 Eigenvalues --- 0.32719 0.33564 0.34462 0.34500 0.34552 Eigenvalues --- 0.34685 0.34731 0.34786 0.35066 0.35349 Eigenvalues --- 0.35419 0.35446 0.35482 0.35496 0.35556 Eigenvalues --- 0.35679 0.35915 0.35996 0.36440 0.37006 Eigenvalues --- 0.39749 0.40964 0.41539 0.42242 0.42531 Eigenvalues --- 0.42975 0.44035 0.45490 0.45689 0.46795 Eigenvalues --- 0.46915 0.46964 0.47452 0.47718 0.47839 Eigenvalues --- 0.48076 0.48761 0.49269 0.51544 0.51823 Eigenvalues --- 0.52971 0.54203 0.54352 0.56791 0.59576 Eigenvalues --- 0.62415 0.68012 1.26607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 195 194 193 192 191 190 189 188 187 186 RFO step: Lambda=-2.35594511D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08477192D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001810 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 -0.00000 0.00000 -0.00000 -0.00000 3.27903 R2 3.23777 0.00000 0.00000 0.00000 0.00000 3.23777 R3 2.55707 -0.00000 0.00000 -0.00000 -0.00000 2.55707 R4 2.53667 0.00000 0.00000 -0.00000 -0.00000 2.53667 R5 2.64916 -0.00000 0.00000 0.00000 0.00000 2.64916 R6 1.84578 -0.00000 0.00000 -0.00000 -0.00000 1.84578 R7 2.54818 -0.00000 0.00000 -0.00000 -0.00000 2.54818 R8 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R9 2.72919 0.00000 0.00000 0.00000 0.00000 2.72919 R10 2.49586 -0.00000 0.00000 0.00000 0.00000 2.49586 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49618 0.00000 0.00000 0.00000 0.00000 2.49618 R13 2.46433 -0.00000 0.00000 -0.00000 -0.00000 2.46433 R14 2.60306 -0.00000 0.00000 -0.00000 -0.00000 2.60306 R15 2.19649 0.00000 0.00000 0.00000 0.00000 2.19649 R16 2.04433 0.00000 0.00000 0.00000 0.00000 2.04433 R17 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R18 2.93360 0.00000 0.00000 0.00000 0.00000 2.93360 R19 2.06229 -0.00000 0.00000 -0.00000 -0.00000 2.06229 R20 2.06255 -0.00000 0.00000 -0.00000 -0.00000 2.06255 R21 2.95554 -0.00000 0.00000 -0.00000 -0.00000 2.95554 R22 2.87914 -0.00000 0.00000 -0.00000 -0.00000 2.87914 R23 2.89676 0.00000 0.00000 0.00000 0.00000 2.89676 R24 2.84058 -0.00000 0.00000 0.00000 0.00000 2.84058 R25 2.06661 -0.00000 0.00000 -0.00000 -0.00000 2.06661 R26 2.06442 -0.00000 0.00000 -0.00000 -0.00000 2.06442 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06500 -0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59094 0.00000 0.00000 0.00000 0.00000 2.59095 R30 2.04201 0.00000 0.00000 0.00000 0.00000 2.04201 R31 2.77577 0.00000 0.00000 0.00000 0.00000 2.77577 R32 2.70034 -0.00000 0.00000 -0.00000 -0.00000 2.70034 R33 2.64985 0.00000 0.00000 0.00000 0.00000 2.64985 R34 2.64868 -0.00000 0.00000 -0.00000 -0.00000 2.64868 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05052 0.00000 0.00000 -0.00000 -0.00000 2.05052 R37 2.64918 -0.00000 0.00000 0.00000 0.00000 2.64918 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64725 -0.00000 0.00000 -0.00000 -0.00000 2.64725 R40 2.61851 -0.00000 0.00000 0.00000 0.00000 2.61851 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 2.63625 -0.00000 0.00000 -0.00000 -0.00000 2.63625 R44 2.63798 -0.00000 0.00000 -0.00000 -0.00000 2.63798 R45 2.61936 0.00000 0.00000 -0.00000 -0.00000 2.61936 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61876 0.00000 0.00000 0.00000 0.00000 2.61876 R48 2.62818 0.00000 0.00000 -0.00000 -0.00000 2.62818 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61715 0.00000 0.00000 0.00000 0.00000 2.61715 R51 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56465 -0.00000 0.00000 -0.00000 -0.00000 1.56465 A2 1.85758 0.00000 0.00000 -0.00000 -0.00000 1.85758 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.11036 -0.00000 0.00000 -0.00000 -0.00000 2.11036 A5 2.25826 -0.00000 0.00000 0.00000 0.00000 2.25826 A6 1.78747 0.00000 0.00000 0.00000 0.00000 1.78747 A7 1.78454 -0.00000 0.00000 0.00000 0.00000 1.78454 A8 1.96018 0.00000 0.00000 0.00000 0.00000 1.96018 A9 2.01053 -0.00000 0.00000 -0.00000 -0.00000 2.01053 A10 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A11 2.15121 0.00000 0.00000 0.00000 0.00000 2.15121 A12 1.92827 -0.00000 0.00000 -0.00000 -0.00000 1.92827 A13 2.14580 0.00000 0.00000 0.00000 0.00000 2.14580 A14 2.20906 0.00000 0.00000 0.00000 0.00000 2.20906 A15 1.96613 -0.00000 0.00000 -0.00000 -0.00000 1.96613 A16 1.90001 0.00000 0.00000 0.00000 0.00000 1.90001 A17 1.85811 0.00000 0.00000 -0.00000 -0.00000 1.85811 A18 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A19 1.91261 0.00000 0.00000 -0.00000 -0.00000 1.91261 A20 1.89580 -0.00000 0.00000 0.00000 0.00000 1.89580 A21 1.91772 -0.00000 0.00000 -0.00000 -0.00000 1.91772 A22 1.92664 -0.00000 0.00000 0.00000 0.00000 1.92664 A23 1.87161 0.00000 0.00000 0.00000 0.00000 1.87161 A24 1.90814 0.00000 0.00000 0.00000 0.00000 1.90814 A25 1.91361 -0.00000 0.00000 0.00000 0.00000 1.91361 A26 1.92589 -0.00000 0.00000 -0.00000 -0.00000 1.92589 A27 1.94557 -0.00000 0.00000 0.00000 0.00000 1.94557 A28 1.92735 0.00000 0.00000 0.00000 0.00000 1.92735 A29 1.88481 0.00000 0.00000 0.00000 0.00000 1.88481 A30 1.91094 -0.00000 0.00000 -0.00000 -0.00000 1.91094 A31 1.90346 -0.00000 0.00000 -0.00000 -0.00000 1.90346 A32 1.89059 0.00000 0.00000 -0.00000 -0.00000 1.89059 A33 1.92333 0.00000 0.00000 0.00000 0.00000 1.92333 A34 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A35 1.93064 0.00000 0.00000 0.00000 0.00000 1.93064 A36 1.89681 -0.00000 0.00000 -0.00000 -0.00000 1.89681 A37 1.89567 -0.00000 0.00000 0.00000 0.00000 1.89567 A38 1.88984 -0.00000 0.00000 -0.00000 -0.00000 1.88984 A39 1.98237 0.00000 0.00000 0.00000 0.00000 1.98237 A40 2.14282 -0.00000 0.00000 -0.00000 -0.00000 2.14282 A41 2.15772 0.00000 0.00000 0.00000 0.00000 2.15772 A42 1.92753 -0.00000 0.00000 -0.00000 -0.00000 1.92753 A43 2.10674 -0.00000 0.00000 -0.00000 -0.00000 2.10674 A44 2.24865 0.00000 0.00000 0.00000 0.00000 2.24865 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08828 0.00000 0.00000 0.00000 0.00000 2.08828 A47 2.20485 -0.00000 0.00000 -0.00000 -0.00000 2.20485 A48 2.11523 0.00000 0.00000 0.00000 0.00000 2.11523 A49 2.09293 0.00000 0.00000 0.00000 0.00000 2.09293 A50 2.07503 -0.00000 0.00000 -0.00000 -0.00000 2.07503 A51 2.10856 -0.00000 0.00000 0.00000 0.00000 2.10856 A52 2.09844 0.00000 0.00000 0.00000 0.00000 2.09844 A53 2.07604 0.00000 0.00000 -0.00000 -0.00000 2.07604 A54 2.09029 -0.00000 0.00000 0.00000 0.00000 2.09029 A55 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A56 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A57 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09377 A58 2.09562 0.00000 0.00000 0.00000 0.00000 2.09562 A59 2.09378 0.00000 0.00000 -0.00000 -0.00000 2.09378 A60 2.09023 0.00000 0.00000 -0.00000 -0.00000 2.09023 A61 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A62 2.09994 -0.00000 0.00000 -0.00000 -0.00000 2.09994 A63 2.10844 0.00000 0.00000 0.00000 0.00000 2.10844 A64 2.08255 -0.00000 0.00000 0.00000 0.00000 2.08255 A65 2.09216 0.00000 0.00000 -0.00000 -0.00000 2.09216 A66 2.09985 0.00000 0.00000 0.00000 0.00000 2.09985 A67 2.14042 -0.00000 0.00000 -0.00000 -0.00000 2.14042 A68 2.04281 0.00000 0.00000 0.00000 0.00000 2.04281 A69 2.09460 0.00000 0.00000 0.00000 0.00000 2.09460 A70 2.08652 0.00000 0.00000 0.00000 0.00000 2.08652 A71 2.10207 -0.00000 0.00000 -0.00000 -0.00000 2.10207 A72 2.07032 0.00000 0.00000 0.00000 0.00000 2.07032 A73 2.07625 0.00000 0.00000 0.00000 0.00000 2.07626 A74 2.13661 -0.00000 0.00000 -0.00000 -0.00000 2.13661 A75 2.06268 -0.00000 0.00000 0.00000 0.00000 2.06268 A76 2.10028 0.00000 0.00000 0.00000 0.00000 2.10028 A77 2.12022 0.00000 0.00000 -0.00000 -0.00000 2.12022 A78 2.08244 -0.00000 0.00000 -0.00000 -0.00000 2.08244 A79 2.11981 -0.00000 0.00000 -0.00000 -0.00000 2.11981 A80 2.08094 0.00000 0.00000 0.00000 0.00000 2.08094 A81 2.08299 -0.00000 0.00000 -0.00000 -0.00000 2.08299 A82 2.05295 -0.00000 0.00000 0.00000 0.00000 2.05295 A83 2.14724 0.00000 0.00000 0.00000 0.00000 2.14724 A84 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 A85 3.14243 0.00000 0.00000 0.00000 0.00000 3.14243 D1 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D2 3.11764 -0.00000 0.00000 -0.00000 -0.00000 3.11763 D3 0.00680 0.00000 0.00000 0.00000 0.00000 0.00680 D4 -3.11241 0.00000 0.00000 -0.00000 -0.00000 -3.11241 D5 1.26821 0.00000 0.00000 0.00000 0.00000 1.26821 D6 -0.83759 -0.00000 0.00000 0.00000 0.00000 -0.83759 D7 -2.93621 0.00000 0.00000 0.00000 0.00000 -2.93621 D8 0.00279 -0.00000 0.00000 -0.00000 -0.00000 0.00279 D9 3.11014 0.00000 0.00000 0.00000 0.00000 3.11014 D10 -0.00386 0.00000 0.00000 0.00000 0.00000 -0.00386 D11 -3.13549 -0.00000 0.00000 -0.00000 -0.00000 -3.13549 D12 -3.10744 0.00000 0.00000 -0.00000 -0.00000 -3.10744 D13 0.04412 -0.00000 0.00000 -0.00000 -0.00000 0.04412 D14 -1.56806 -0.00000 0.00000 -0.00001 -0.00001 -1.56807 D15 2.56940 -0.00000 0.00000 -0.00001 -0.00001 2.56939 D16 0.52870 -0.00000 0.00000 -0.00001 -0.00001 0.52869 D17 1.53180 -0.00000 0.00000 -0.00001 -0.00001 1.53179 D18 -0.61392 -0.00000 0.00000 -0.00001 -0.00001 -0.61393 D19 -2.65462 -0.00000 0.00000 -0.00001 -0.00001 -2.65464 D20 -0.00092 -0.00000 0.00000 -0.00000 -0.00000 -0.00092 D21 3.13317 0.00000 0.00000 0.00000 0.00000 3.13317 D22 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D23 -3.13523 0.00000 0.00000 -0.00000 -0.00000 -3.13523 D24 0.00303 -0.00000 0.00000 -0.00000 -0.00000 0.00303 D25 3.13421 0.00000 0.00000 0.00000 0.00000 3.13421 D26 -0.00791 0.00000 0.00000 0.00000 0.00000 -0.00791 D27 -3.12469 0.00000 0.00000 0.00000 0.00000 -3.12469 D28 0.01347 -0.00000 0.00000 -0.00000 -0.00000 0.01347 D29 3.14091 -0.00000 0.00000 -0.00000 -0.00000 3.14091 D30 0.92021 -0.00000 0.00000 -0.00000 -0.00000 0.92020 D31 3.03714 -0.00000 0.00000 -0.00000 -0.00000 3.03714 D32 -1.13261 -0.00000 0.00000 -0.00000 -0.00000 -1.13261 D33 3.04976 -0.00000 0.00000 -0.00000 -0.00000 3.04976 D34 -1.11649 -0.00000 0.00000 -0.00000 -0.00000 -1.11649 D35 0.99695 -0.00000 0.00000 -0.00000 -0.00000 0.99694 D36 -1.14485 -0.00000 0.00000 -0.00000 -0.00000 -1.14485 D37 0.97209 0.00000 0.00000 -0.00000 -0.00000 0.97209 D38 3.08552 -0.00000 0.00000 -0.00000 -0.00000 3.08552 D39 -1.05116 0.00000 0.00000 -0.00000 -0.00000 -1.05116 D40 1.07717 -0.00000 0.00000 -0.00000 -0.00000 1.07717 D41 3.14143 0.00000 0.00000 -0.00000 -0.00000 3.14143 D42 3.12051 -0.00000 0.00000 -0.00000 -0.00000 3.12050 D43 -1.03435 -0.00000 0.00000 -0.00000 -0.00000 -1.03435 D44 1.02991 0.00000 0.00000 -0.00000 -0.00000 1.02991 D45 1.01455 -0.00000 0.00000 -0.00000 -0.00000 1.01455 D46 -3.14031 -0.00000 0.00000 -0.00000 -0.00000 -3.14031 D47 -1.07605 0.00000 0.00000 -0.00000 -0.00000 -1.07605 D48 -0.01355 0.00000 0.00000 0.00000 0.00000 -0.01355 D49 -3.13893 0.00000 0.00000 0.00000 0.00000 -3.13893 D50 2.06785 -0.00000 0.00000 0.00000 0.00000 2.06785 D51 -1.05753 -0.00000 0.00000 0.00000 0.00000 -1.05753 D52 -2.11265 0.00000 0.00000 0.00000 0.00000 -2.11265 D53 1.04515 0.00000 0.00000 0.00000 0.00000 1.04515 D54 1.00613 0.00000 0.00000 0.00000 0.00000 1.00613 D55 3.10147 0.00000 0.00000 0.00000 0.00000 3.10147 D56 -1.09035 0.00000 0.00000 0.00000 0.00000 -1.09035 D57 -1.13166 -0.00000 0.00000 0.00000 0.00000 -1.13166 D58 0.96369 -0.00000 0.00000 0.00000 0.00000 0.96369 D59 3.05505 -0.00000 0.00000 -0.00000 -0.00000 3.05505 D60 3.08566 0.00000 0.00000 0.00000 0.00000 3.08566 D61 -1.10218 0.00000 0.00000 0.00000 0.00000 -1.10218 D62 0.98919 0.00000 0.00000 0.00000 0.00000 0.98919 D63 2.36236 0.00000 0.00000 0.00001 0.00001 2.36237 D64 -0.80628 0.00000 0.00000 0.00000 0.00000 -0.80627 D65 -1.77222 0.00000 0.00000 0.00001 0.00001 -1.77221 D66 1.34233 0.00000 0.00000 0.00000 0.00000 1.34234 D67 0.30164 0.00000 0.00000 0.00001 0.00001 0.30164 D68 -2.86700 -0.00000 0.00000 0.00000 0.00000 -2.86700 D69 -0.01274 -0.00000 0.00000 0.00000 0.00000 -0.01274 D70 -3.13907 -0.00000 0.00000 0.00000 0.00000 -3.13907 D71 3.10414 0.00000 0.00000 0.00000 0.00000 3.10414 D72 -0.02219 0.00000 0.00000 0.00000 0.00000 -0.02219 D73 2.87542 0.00000 0.00000 0.00002 0.00002 2.87544 D74 -0.26762 0.00000 0.00000 0.00002 0.00002 -0.26760 D75 -0.28222 0.00000 0.00000 0.00002 0.00002 -0.28219 D76 2.85793 0.00000 0.00000 0.00002 0.00002 2.85795 D77 3.12990 -0.00000 0.00000 0.00000 0.00000 3.12990 D78 -0.03036 0.00000 0.00000 0.00000 0.00000 -0.03035 D79 -0.01026 -0.00000 0.00000 0.00000 0.00000 -0.01026 D80 3.11267 0.00000 0.00000 0.00000 0.00000 3.11267 D81 -3.13300 -0.00000 0.00000 -0.00000 -0.00000 -3.13300 D82 0.00040 0.00000 0.00000 -0.00000 -0.00000 0.00039 D83 0.00718 -0.00000 0.00000 -0.00000 -0.00000 0.00718 D84 3.14058 0.00000 0.00000 -0.00000 -0.00000 3.14057 D85 0.00622 0.00000 0.00000 0.00000 0.00000 0.00622 D86 3.13849 0.00000 0.00000 0.00000 0.00000 3.13849 D87 -3.11695 -0.00000 0.00000 -0.00000 -0.00000 -3.11695 D88 0.01532 -0.00000 0.00000 -0.00000 -0.00000 0.01532 D89 3.13930 -0.00000 0.00000 -0.00000 -0.00000 3.13930 D90 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D91 0.00699 -0.00000 0.00000 -0.00000 -0.00000 0.00699 D92 -3.13128 -0.00000 0.00000 -0.00000 -0.00000 -3.13128 D93 3.14085 -0.00000 0.00000 -0.00000 -0.00000 3.14085 D94 0.00272 -0.00000 0.00000 -0.00000 -0.00000 0.00272 D95 -0.00406 -0.00000 0.00000 0.00000 0.00000 -0.00406 D96 3.14099 -0.00000 0.00000 0.00000 0.00000 3.14100 D97 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D98 -3.13346 -0.00000 0.00000 0.00000 0.00000 -3.13346 D99 3.13801 0.00000 0.00000 0.00000 0.00000 3.13801 D100 0.00466 -0.00000 0.00000 0.00000 0.00000 0.00466 D101 -3.12612 -0.00000 0.00000 -0.00000 -0.00000 -3.12612 D102 0.01441 -0.00000 0.00000 -0.00000 -0.00000 0.01441 D103 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D104 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D105 -0.01260 0.00000 0.00000 0.00000 0.00000 -0.01260 D106 3.12606 0.00000 0.00000 0.00000 0.00000 3.12607 D107 -3.13848 0.00000 0.00000 -0.00000 -0.00000 -3.13848 D108 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D109 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D110 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D111 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D112 -3.14090 -0.00000 0.00000 -0.00000 -0.00000 -3.14090 D113 -3.14117 -0.00000 0.00000 -0.00000 -0.00000 -3.14117 D114 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D115 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D116 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D117 0.00007 -0.00000 0.00000 -0.00000 -0.00000 0.00007 D118 -3.14079 -0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D120 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D121 3.13842 0.00000 0.00000 0.00000 0.00000 3.13842 D122 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D123 -0.00389 -0.00000 0.00000 0.00000 0.00000 -0.00389 D124 3.14058 -0.00000 0.00000 -0.00000 -0.00000 3.14058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000104 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-7.748723D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963930 7.975236 6.692539 2 9 0 -2.001261 10.812198 2.800647 3 9 0 2.380784 9.369803 -0.041614 4 8 0 1.081694 8.427958 4.472778 5 7 0 1.113065 11.199951 5.092888 6 7 0 2.115473 10.928007 5.952835 7 7 0 2.702503 12.609285 4.559573 8 7 0 -0.488441 7.381193 6.490050 9 7 0 3.763520 4.213865 11.973991 10 6 0 3.041955 11.797872 5.593183 11 6 0 1.480439 12.199208 4.271075 12 6 0 -0.110827 10.433503 5.113686 13 6 0 -0.055747 9.193712 4.181044 14 6 0 -1.351872 8.340597 4.376924 15 6 0 -1.362354 7.116079 3.454842 16 6 0 -1.474214 7.892845 5.806632 17 6 0 -2.183561 7.277738 8.049044 18 6 0 -0.863940 7.032999 7.768805 19 6 0 2.979740 4.694532 11.262892 20 6 0 0.123598 6.439556 8.679949 21 6 0 -0.114781 6.363635 10.059693 22 6 0 0.815686 5.790146 10.909668 23 6 0 2.015253 5.284744 10.389202 24 6 0 2.268885 5.362450 9.013685 25 6 0 1.328771 5.935281 8.172204 26 6 0 0.065413 9.648017 2.731832 27 6 0 1.181924 9.294126 1.974002 28 6 0 1.294462 9.726217 0.661785 29 6 0 0.328214 10.510797 0.052513 30 6 0 -0.790365 10.871019 0.796337 31 6 0 -0.900857 10.438657 2.107409 32 1 0 3.995475 11.851801 6.101325 33 1 0 0.834209 12.593219 3.499007 34 1 0 0.907116 7.988423 5.327388 35 1 0 -2.211778 8.973387 4.140057 36 1 0 -2.733604 7.070141 8.955699 37 1 0 -1.028491 6.771426 10.479519 38 1 0 0.624267 5.738245 11.976018 39 1 0 3.197571 4.971651 8.611804 40 1 0 1.519920 5.989523 7.106333 41 1 0 1.956949 8.682327 2.418509 42 1 0 0.450730 10.829921 -0.976328 43 1 0 -1.578967 11.482781 0.372260 44 1 0 -0.940219 11.085502 4.834441 45 1 0 -0.254944 10.108845 6.145721 46 1 0 -0.479325 6.499207 3.636944 47 1 0 -2.254905 6.511473 3.634830 48 1 0 -1.362595 7.423916 2.406347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911406 0.000000 3 F 8.709742 5.418604 0.000000 4 O 4.636741 4.240900 4.791079 0.000000 5 N 5.438709 3.886355 5.596397 2.840681 0.000000 6 N 5.921685 5.186251 6.199339 3.083750 1.348438 7 N 7.624461 5.333736 5.636369 4.485315 2.190196 8 N 2.553808 5.260429 7.406055 2.762323 4.370332 9 N 9.343459 12.685462 13.148020 9.012157 10.157751 10 C 7.203595 5.848405 6.171190 4.056384 2.080486 11 C 6.592256 4.025940 5.235975 3.797632 1.344936 12 C 4.083632 3.011196 5.823804 2.419727 1.444226 13 C 4.031106 2.882710 4.878374 1.401878 2.494510 14 C 2.845047 3.002527 5.874986 2.437019 3.842451 15 C 3.712934 3.807554 5.596031 2.954757 5.048654 16 C 1.735187 4.223311 7.158519 2.932265 4.259155 17 C 1.713355 6.330191 9.522013 4.977407 5.915265 18 C 2.540889 6.344954 8.774481 4.073720 5.332220 19 C 8.184030 11.569175 12.247806 7.977888 9.158270 20 C 3.980068 7.628972 9.473484 4.750998 6.042137 21 C 4.696023 8.720222 10.830572 6.075081 7.040363 22 C 6.069949 9.945472 11.627297 6.961492 7.949173 23 C 6.759906 10.211333 11.208178 6.764274 7.990906 24 C 6.292592 9.302459 9.903022 5.605944 7.126359 25 C 4.977761 7.982924 8.964903 4.467689 6.102907 26 C 5.259497 2.373014 3.623582 2.356324 3.013414 27 C 6.418112 3.622230 2.346423 2.646540 3.655730 28 C 7.587479 4.076257 1.342347 4.031676 4.673272 29 C 7.833086 3.615181 2.350270 4.944158 5.147457 30 C 6.919187 2.342432 3.607214 4.794723 4.710796 31 C 5.598940 1.353145 4.065700 3.683530 3.680834 32 H 7.988154 6.923590 6.819328 4.781735 3.122521 33 H 6.778663 3.420473 5.031729 4.284726 2.135278 34 H 4.104730 4.776692 5.736383 0.976743 3.226657 35 H 2.842042 2.284636 6.223756 3.354870 4.113400 36 H 2.448293 7.240440 10.601747 6.041254 6.839116 37 H 4.419989 8.731506 11.360852 6.578595 7.294785 38 H 6.767158 10.808600 12.676633 7.983884 8.800377 39 H 7.118229 9.742145 9.741279 5.792627 7.451151 40 H 4.921299 7.361783 7.953649 3.615746 5.600719 41 H 6.556094 4.511077 2.589298 2.247398 3.768671 42 H 8.866828 4.503122 2.594368 5.988346 6.116453 43 H 7.359819 2.554423 4.507282 5.764140 5.441632 44 H 4.149902 2.310158 6.143989 3.358791 2.072647 45 H 3.491404 3.838470 6.765822 2.722264 2.042161 46 H 4.205780 4.649470 5.472873 2.618297 5.172280 47 H 3.463366 4.388215 6.570837 3.938015 5.954073 48 H 4.608651 3.470420 4.877692 3.354517 5.254031 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432704 6.421979 0.000000 9 N 9.167884 11.250886 7.627893 0.000000 10 C 1.320751 1.357191 5.724956 9.937431 0.000000 11 C 2.201712 1.320922 5.658057 11.327536 2.085035 12 C 2.430045 3.599430 3.369505 10.037841 3.468639 13 C 3.295636 4.406514 2.967147 10.005784 4.286204 14 C 4.604418 5.890077 2.476141 10.045526 5.721691 15 C 5.732891 6.922340 3.169620 10.357284 6.774188 16 C 4.703131 6.422221 1.304069 8.888479 5.974159 17 C 6.016665 8.029659 2.305341 7.756307 7.332727 18 C 5.229315 7.356198 1.377481 6.858899 6.534016 19 C 8.234068 10.375676 6.482781 1.162331 9.088834 20 C 5.617020 7.854540 2.461083 5.390125 6.837871 21 C 6.532520 8.786157 3.730603 4.829831 7.710099 22 C 7.256532 9.507073 4.874956 3.508159 8.325506 23 C 7.178985 9.386469 5.085958 2.591288 8.153328 24 C 6.353564 8.517262 4.248165 3.509501 7.328856 25 C 5.520129 7.712365 2.867502 4.831652 6.629957 26 C 4.026907 4.366233 4.423737 11.341231 4.654998 27 C 4.401385 4.470751 5.181131 11.509712 4.777754 28 C 5.487583 5.048506 6.530433 12.823739 5.627093 29 C 6.179171 5.509491 7.204390 13.913099 6.302379 30 C 5.919173 5.420668 6.684939 13.783887 6.209305 31 C 4.911722 4.869183 5.359638 12.563992 5.435426 32 H 2.099964 2.150013 6.343733 9.637431 1.081812 33 H 3.230454 2.148390 6.153126 12.272725 3.145201 34 H 3.239207 5.016504 1.915226 8.159882 4.374938 35 H 5.082500 6.127471 3.320759 10.942018 6.139300 36 H 6.885773 8.919602 3.349169 7.712395 8.186271 37 H 6.903083 9.112995 4.071773 5.633643 8.106169 38 H 8.089256 10.321527 5.833801 3.489793 9.127151 39 H 6.612052 8.660203 4.888191 3.492684 7.465492 40 H 5.106258 7.190670 2.519933 5.646308 6.192183 41 H 4.190426 4.534424 4.924462 10.702247 4.578473 42 H 7.127011 6.235608 8.277836 14.915011 7.128103 43 H 6.715614 6.093733 7.445779 14.696240 6.979272 44 H 3.257739 3.958142 4.082530 10.968944 4.115929 45 H 2.515375 4.185040 2.759197 9.212360 3.745351 46 H 5.631217 6.950419 2.986335 9.629688 6.655985 47 H 6.631676 7.912923 3.468297 10.537649 7.735495 48 H 6.078913 6.931771 4.176434 11.319068 6.977641 11 12 13 14 15 11 C 0.000000 12 C 2.521872 0.000000 13 C 3.376533 1.552397 0.000000 14 C 4.787699 2.542295 1.564005 0.000000 15 C 5.880978 3.914509 2.559521 1.532902 0.000000 16 C 5.443590 2.965458 2.519294 1.503169 2.479273 17 C 7.205471 4.782406 4.812481 3.912268 4.669818 18 C 6.664829 4.379527 4.265429 3.667799 4.343454 19 C 10.365981 8.961034 8.922409 8.914775 9.256528 20 C 7.379213 5.359552 5.278038 4.930212 5.474256 21 C 8.372977 6.405218 6.524671 6.142690 6.763628 22 C 9.251426 7.484156 7.590654 7.340289 7.878856 23 C 9.248098 7.672093 7.623012 7.538121 7.927633 24 C 8.357946 6.825584 6.590668 6.593845 6.867448 25 C 7.380962 5.626809 5.335132 5.232165 5.557872 26 C 3.298506 2.514215 1.523577 2.534634 2.995325 27 C 3.715529 3.581480 2.532380 3.619858 3.661983 28 C 4.379183 4.721707 3.806811 4.767104 4.655390 29 C 4.687710 5.080769 4.350507 5.121815 5.094897 30 C 4.358261 4.392345 3.848281 4.420286 4.636205 31 C 3.667637 3.108356 2.562043 3.123454 3.614980 32 H 3.129842 4.455190 5.212036 6.625423 7.624779 33 H 1.081178 2.857386 3.579642 4.861530 5.901347 34 H 4.378950 2.657121 1.921960 2.475972 3.068861 35 H 4.904646 2.737496 2.167646 1.093602 2.154212 36 H 8.124727 5.740402 5.871780 4.948578 5.669379 37 H 8.619764 6.560875 6.817953 6.309401 7.041046 38 H 10.091740 8.347299 8.553613 8.271855 8.857512 39 H 8.603955 7.281081 6.931198 7.069755 7.210113 40 H 6.826451 5.136043 4.615937 4.606996 4.786441 41 H 4.003438 3.821819 2.723783 3.860112 3.813777 42 H 5.520008 6.128684 5.434352 6.172796 6.059304 43 H 5.007393 5.073218 4.697539 5.095314 5.349516 44 H 2.723473 1.091316 2.188170 2.813056 4.223483 45 H 3.300829 1.091452 2.176489 2.731043 4.174186 46 H 6.060760 4.218441 2.781335 2.167862 1.092443 47 H 6.834320 4.708121 3.511275 2.170683 1.092973 48 H 5.862036 4.237242 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735482 6.607681 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719647 3.026243 2.501491 3.716134 1.402242 22 C 5.975446 4.403586 3.772379 2.451177 2.423296 23 C 6.322857 5.203691 4.267626 1.428957 2.798839 24 C 5.540656 4.941976 3.762320 2.451604 2.423591 25 C 4.157489 3.762158 2.485095 3.717191 1.401621 26 C 3.860761 6.240901 5.750923 10.286365 6.758528 27 C 4.869056 7.231766 6.548129 10.520071 7.364669 28 C 6.123420 8.524277 7.900750 11.855020 8.744371 29 C 6.573607 8.983663 8.547367 12.904733 9.541988 30 C 5.868580 8.213065 7.959342 12.724443 9.089804 31 C 4.527047 6.851260 6.606911 11.483766 7.761482 32 H 6.758526 7.930709 7.043809 8.882567 7.136745 33 H 5.722540 7.619981 7.213246 11.281421 8.075561 34 H 2.430955 4.179087 3.163857 7.097584 3.775256 35 H 2.118737 4.261010 4.330079 9.797716 5.699552 36 H 3.489918 1.080586 2.214891 6.603708 2.938925 37 H 4.826191 2.738201 2.728272 4.581820 2.162382 38 H 6.863471 5.067056 4.646696 2.673227 3.406842 39 H 6.182874 5.881438 4.632027 2.674419 3.407154 40 H 3.778451 4.032861 2.685237 4.591847 2.151397 41 H 4.886261 7.128788 6.269240 9.755600 6.899046 42 H 7.638087 10.050613 9.624049 13.922550 10.612540 43 H 6.513910 8.773879 8.661450 13.618664 9.866638 44 H 3.379847 5.136014 5.003908 9.876009 6.124088 45 H 2.551912 3.918848 3.530737 8.121786 4.475409 46 H 2.763979 4.793450 4.183914 8.566042 5.079269 47 H 2.689682 4.480797 4.392781 9.428155 5.578142 48 H 3.434282 5.703979 5.399762 10.234442 6.521949 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426821 1.400862 0.000000 25 C 2.414528 2.788911 2.410298 1.385655 0.000000 26 C 8.032259 9.073206 9.026370 7.917263 6.706574 27 C 8.697564 9.605109 9.358695 8.136135 7.051320 28 C 10.080357 10.988220 10.717690 9.473447 8.413013 29 C 10.841534 11.849050 11.704909 10.515431 9.373679 30 C 10.323890 11.431279 11.449936 10.355103 9.124455 31 C 8.970092 10.101234 10.181092 9.138479 7.876128 32 H 7.917250 8.365099 8.089092 7.319469 6.812126 33 H 9.096752 10.059822 10.113529 9.206193 8.149325 34 H 5.106752 6.000219 5.844640 4.726408 3.533577 35 H 6.800757 8.070079 8.397958 7.541051 6.166343 36 H 2.928514 4.248981 5.272023 5.286253 4.290066 37 H 1.085087 2.132821 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158354 3.409018 3.873519 39 H 3.873716 3.409324 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394009 2.142933 1.084233 41 H 8.249612 9.042509 8.664810 7.390212 6.406706 42 H 11.918946 12.915472 12.742527 11.532532 10.412689 43 H 11.054224 12.213821 12.315568 11.266705 10.003441 44 H 7.090884 8.248174 8.557978 7.779316 6.543222 45 H 5.418987 6.518634 6.814167 6.092881 4.902390 46 H 6.434515 7.421074 7.300057 6.144447 4.914857 47 H 6.773541 7.929193 8.084594 7.121587 5.810550 48 H 7.826554 8.928638 8.928152 7.816278 6.534876 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395956 2.380279 2.723385 2.395500 1.384939 32 H 5.626325 5.611824 6.434452 7.199668 7.211733 33 H 3.139079 3.651104 4.059724 4.058428 3.592999 34 H 3.193685 3.609097 4.993778 5.875526 5.632160 35 H 2.761126 4.038796 4.995883 5.052050 4.099011 36 H 7.294961 8.307921 9.595262 10.023949 9.208585 37 H 8.336549 9.142963 10.512602 11.160018 10.517955 38 H 10.052542 10.629938 12.015197 12.846590 12.382723 39 H 8.139587 8.173557 9.456771 10.591355 10.572970 40 H 5.885272 6.113548 7.452914 8.462769 8.305569 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411440 3.870182 3.380227 2.164331 1.084429 44 H 2.738362 3.986807 4.924685 4.980567 4.046573 45 H 3.459715 4.486825 5.711446 6.134234 5.429871 46 H 3.321291 3.651944 4.734077 5.439956 5.222886 47 H 4.004645 4.723695 5.636628 5.958195 5.404402 48 H 2.663038 3.187347 3.924798 4.234171 3.847349 31 32 33 34 35 31 C 0.000000 32 H 6.474752 0.000000 33 H 3.096633 4.161173 0.000000 34 H 4.431781 5.006259 4.955041 0.000000 35 H 2.827930 7.117712 4.774114 3.479570 0.000000 36 H 7.848881 8.734542 8.544539 5.221372 5.204330 37 H 9.140957 8.379679 9.278495 5.636675 6.814512 38 H 11.036726 9.124288 10.903873 7.024783 8.939327 39 H 9.433579 7.367198 9.477049 5.013430 8.079075 40 H 7.116474 6.442415 7.555911 2.745137 5.623860 41 H 3.368759 5.269183 4.209881 3.169422 4.519594 42 H 3.389588 7.981392 4.825443 6.929591 6.059130 43 H 2.135596 8.002047 4.102808 6.553201 4.570974 44 H 2.802975 5.152987 2.684248 3.639717 2.561262 45 H 4.102919 4.594119 3.789916 2.552692 3.023434 46 H 4.246932 7.399140 6.235494 2.645296 3.062039 47 H 4.425972 8.583120 6.822661 3.878725 2.513590 48 H 3.064511 7.871972 5.722023 3.742023 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306224 0.000000 38 H 4.708670 2.457352 0.000000 39 H 6.300854 4.958543 4.304358 0.000000 40 H 4.762390 4.299320 4.957737 2.473260 0.000000 41 H 8.205808 8.805923 10.089085 7.325651 5.423826 42 H 11.086978 12.243198 13.918281 11.567053 9.481668 43 H 9.720083 11.164971 13.133969 11.536906 9.226415 44 H 6.026949 7.105346 9.057753 8.292704 6.097768 45 H 4.824256 5.524359 7.339449 6.662746 4.587126 46 H 5.804903 6.869973 8.446131 6.371987 4.036511 47 H 5.371490 6.958551 8.857930 7.541274 5.154907 48 H 6.700659 8.106385 9.918049 8.081857 5.697039 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953017 2.522812 0.000000 44 H 4.472758 5.980393 4.525140 0.000000 45 H 4.562843 7.193157 6.080591 1.772827 0.000000 46 H 3.490850 6.395495 6.058332 4.762408 4.401568 47 H 4.892009 6.872570 5.984577 4.908076 4.821359 48 H 3.550088 5.131423 4.545186 4.413758 4.734833 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305668 0.0724291 0.0656208 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9869435668 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" 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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 380. Iteration 1 A*A^-1 deviation from orthogonality is 2.87D-15 for 1397 612. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 380. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2207 1156. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 A.U. after 4 cycles NFock= 4 Conv=0.24D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000009 -0.000000002 2 9 0.000000183 0.000000704 0.000000399 3 9 0.000000101 0.000000860 0.000000184 4 8 0.000000014 0.000000104 -0.000000109 5 7 -0.000000008 -0.000000003 0.000000525 6 7 0.000000337 -0.000000299 0.000000530 7 7 0.000000294 -0.000000084 0.000000827 8 7 -0.000000034 -0.000000139 -0.000000289 9 7 -0.000000426 -0.000001499 -0.000000786 10 6 0.000000277 -0.000000200 0.000000525 11 6 0.000000461 0.000000163 0.000000696 12 6 0.000000288 0.000000045 0.000000296 13 6 0.000000126 0.000000358 0.000000180 14 6 0.000000014 0.000000276 -0.000000056 15 6 -0.000000132 0.000000531 -0.000000249 16 6 -0.000000126 0.000000120 -0.000000226 17 6 -0.000000136 -0.000000200 -0.000000366 18 6 -0.000000297 -0.000000384 -0.000000021 19 6 -0.000000339 -0.000001333 -0.000000676 20 6 -0.000000229 -0.000000553 -0.000000392 21 6 -0.000000237 -0.000000802 -0.000000451 22 6 -0.000000231 -0.000001060 -0.000000526 23 6 -0.000000354 -0.000001051 -0.000000515 24 6 -0.000000330 -0.000000824 -0.000000620 25 6 -0.000000209 -0.000000611 -0.000000475 26 6 0.000000160 0.000000511 0.000000204 27 6 0.000000145 0.000000547 0.000000116 28 6 0.000000085 0.000000844 0.000000202 29 6 0.000000247 0.000000990 0.000000387 30 6 0.000000262 0.000000947 0.000000433 31 6 0.000000130 0.000000792 0.000000265 32 1 0.000000252 -0.000000440 0.000000642 33 1 0.000000347 0.000000342 0.000000772 34 1 -0.000000060 -0.000000043 -0.000000025 35 1 0.000000055 0.000000492 0.000000062 36 1 -0.000000096 -0.000000393 -0.000000327 37 1 -0.000000170 -0.000000801 -0.000000341 38 1 -0.000000281 -0.000001225 -0.000000518 39 1 -0.000000325 -0.000000849 -0.000000630 40 1 -0.000000238 -0.000000418 -0.000000488 41 1 0.000000031 0.000000431 0.000000065 42 1 0.000000251 0.000001184 0.000000447 43 1 0.000000288 0.000001111 0.000000543 44 1 0.000000222 0.000000227 0.000000444 45 1 0.000000089 -0.000000052 0.000000351 46 1 -0.000000136 0.000000417 -0.000000380 47 1 -0.000000159 0.000000555 -0.000000399 48 1 -0.000000066 0.000000717 -0.000000231 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001499 RMS 0.000000481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000127 RMS 0.000000035 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= -4.05D-11 DEPred=-7.75D-12 R= 5.22D+00 Trust test= 5.22D+00 RLast= 5.87D-05 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 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00208 0.00314 0.00342 0.00420 0.00693 Eigenvalues --- 0.00849 0.00956 0.01331 0.01483 0.01655 Eigenvalues --- 0.01805 0.01915 0.02037 0.02072 0.02078 Eigenvalues --- 0.02139 0.02150 0.02169 0.02184 0.02194 Eigenvalues --- 0.02203 0.02211 0.02219 0.02236 0.02242 Eigenvalues --- 0.02261 0.02269 0.02286 0.02295 0.02405 Eigenvalues --- 0.02449 0.02500 0.03199 0.04546 0.04780 Eigenvalues --- 0.04888 0.05064 0.05448 0.05546 0.05598 Eigenvalues --- 0.05845 0.05929 0.06537 0.06701 0.07449 Eigenvalues --- 0.07472 0.08510 0.08659 0.09840 0.12720 Eigenvalues --- 0.14921 0.15364 0.15819 0.15903 0.15961 Eigenvalues --- 0.15993 0.16001 0.16002 0.16010 0.16019 Eigenvalues --- 0.16028 0.16098 0.16137 0.16943 0.18126 Eigenvalues --- 0.19091 0.19489 0.20764 0.21668 0.22109 Eigenvalues --- 0.22191 0.22859 0.23070 0.23505 0.23795 Eigenvalues --- 0.24234 0.24562 0.24804 0.24900 0.25010 Eigenvalues --- 0.25114 0.25378 0.25755 0.26233 0.26706 Eigenvalues --- 0.27493 0.28591 0.29548 0.29970 0.30756 Eigenvalues --- 0.32719 0.33564 0.34462 0.34500 0.34552 Eigenvalues --- 0.34685 0.34731 0.34786 0.35066 0.35349 Eigenvalues --- 0.35419 0.35446 0.35482 0.35496 0.35556 Eigenvalues --- 0.35679 0.35915 0.35996 0.36440 0.37006 Eigenvalues --- 0.39749 0.40964 0.41539 0.42242 0.42531 Eigenvalues --- 0.42975 0.44035 0.45490 0.45689 0.46795 Eigenvalues --- 0.46915 0.46964 0.47452 0.47718 0.47839 Eigenvalues --- 0.48076 0.48761 0.49269 0.51544 0.51823 Eigenvalues --- 0.52971 0.54203 0.54352 0.56791 0.59576 Eigenvalues --- 0.62415 0.68012 1.26607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 196 195 194 193 192 191 190 189 188 187 RFO step: Lambda=-2.14951429D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08477188D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001735 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 0.00000 0.00000 0.00000 0.00000 3.27903 R2 3.23777 -0.00000 0.00000 -0.00000 -0.00000 3.23777 R3 2.55707 0.00000 0.00000 0.00000 0.00000 2.55707 R4 2.53667 -0.00000 0.00000 0.00000 0.00000 2.53667 R5 2.64916 0.00000 0.00000 -0.00000 -0.00000 2.64916 R6 1.84578 0.00000 0.00000 0.00000 0.00000 1.84578 R7 2.54818 0.00000 0.00000 0.00000 0.00000 2.54818 R8 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R9 2.72919 -0.00000 0.00000 -0.00000 -0.00000 2.72919 R10 2.49586 0.00000 0.00000 -0.00000 -0.00000 2.49586 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49618 -0.00000 0.00000 -0.00000 -0.00000 2.49618 R13 2.46433 0.00000 0.00000 -0.00000 -0.00000 2.46433 R14 2.60306 0.00000 0.00000 0.00000 0.00000 2.60306 R15 2.19649 -0.00000 0.00000 -0.00000 -0.00000 2.19649 R16 2.04433 -0.00000 0.00000 -0.00000 -0.00000 2.04433 R17 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R18 2.93360 -0.00000 0.00000 -0.00000 -0.00000 2.93360 R19 2.06229 0.00000 0.00000 0.00000 0.00000 2.06229 R20 2.06255 0.00000 0.00000 0.00000 0.00000 2.06255 R21 2.95554 0.00000 0.00000 0.00000 0.00000 2.95554 R22 2.87914 0.00000 0.00000 0.00000 0.00000 2.87914 R23 2.89676 -0.00000 0.00000 -0.00000 -0.00000 2.89676 R24 2.84058 0.00000 0.00000 -0.00000 -0.00000 2.84058 R25 2.06661 0.00000 0.00000 0.00000 0.00000 2.06661 R26 2.06442 0.00000 0.00000 0.00000 0.00000 2.06442 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59095 -0.00000 0.00000 -0.00000 -0.00000 2.59094 R30 2.04201 -0.00000 0.00000 -0.00000 -0.00000 2.04201 R31 2.77577 -0.00000 0.00000 -0.00000 -0.00000 2.77577 R32 2.70034 0.00000 0.00000 0.00000 0.00000 2.70034 R33 2.64985 -0.00000 0.00000 -0.00000 -0.00000 2.64985 R34 2.64868 0.00000 0.00000 0.00000 0.00000 2.64868 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05052 -0.00000 0.00000 0.00000 0.00000 2.05052 R37 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R38 2.04967 -0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64725 0.00000 0.00000 0.00000 0.00000 2.64725 R40 2.61851 0.00000 0.00000 -0.00000 -0.00000 2.61851 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 2.63625 0.00000 0.00000 0.00000 0.00000 2.63625 R44 2.63798 0.00000 0.00000 0.00000 0.00000 2.63798 R45 2.61936 -0.00000 0.00000 0.00000 0.00000 2.61936 R46 2.04628 0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61876 -0.00000 0.00000 -0.00000 -0.00000 2.61876 R48 2.62818 -0.00000 0.00000 0.00000 0.00000 2.62818 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61715 -0.00000 0.00000 -0.00000 -0.00000 2.61715 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56465 0.00000 0.00000 0.00000 0.00000 1.56465 A2 1.85758 -0.00000 0.00000 0.00000 0.00000 1.85758 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.11036 0.00000 0.00000 0.00000 0.00000 2.11036 A5 2.25826 -0.00000 0.00000 -0.00000 -0.00000 2.25826 A6 1.78747 -0.00000 0.00000 -0.00000 -0.00000 1.78747 A7 1.78454 0.00000 0.00000 -0.00000 -0.00000 1.78454 A8 1.96018 0.00000 0.00000 -0.00000 -0.00000 1.96018 A9 2.01053 0.00000 0.00000 0.00000 0.00000 2.01053 A10 2.12142 -0.00000 0.00000 -0.00000 -0.00000 2.12142 A11 2.15121 -0.00000 0.00000 -0.00000 -0.00000 2.15121 A12 1.92827 0.00000 0.00000 0.00000 0.00000 1.92827 A13 2.14580 -0.00000 0.00000 -0.00000 -0.00000 2.14580 A14 2.20906 -0.00000 0.00000 -0.00000 -0.00000 2.20906 A15 1.96613 0.00000 0.00000 0.00000 0.00000 1.96613 A16 1.90001 -0.00000 0.00000 -0.00000 -0.00000 1.90001 A17 1.85811 -0.00000 0.00000 0.00000 0.00000 1.85811 A18 1.92877 -0.00000 0.00000 -0.00000 -0.00000 1.92877 A19 1.91261 -0.00000 0.00000 0.00000 0.00000 1.91261 A20 1.89580 -0.00000 0.00000 -0.00000 -0.00000 1.89580 A21 1.91772 0.00000 0.00000 0.00000 0.00000 1.91772 A22 1.92664 0.00000 0.00000 -0.00000 -0.00000 1.92664 A23 1.87161 -0.00000 0.00000 -0.00000 -0.00000 1.87161 A24 1.90814 -0.00000 0.00000 -0.00000 -0.00000 1.90814 A25 1.91361 0.00000 0.00000 -0.00000 -0.00000 1.91361 A26 1.92589 0.00000 0.00000 0.00000 0.00000 1.92589 A27 1.94557 0.00000 0.00000 -0.00000 -0.00000 1.94557 A28 1.92735 -0.00000 0.00000 -0.00000 -0.00000 1.92735 A29 1.88481 -0.00000 0.00000 -0.00000 -0.00000 1.88481 A30 1.91094 0.00000 0.00000 0.00000 0.00000 1.91094 A31 1.90346 0.00000 0.00000 0.00000 0.00000 1.90346 A32 1.89059 -0.00000 0.00000 0.00000 0.00000 1.89059 A33 1.92333 -0.00000 0.00000 -0.00000 -0.00000 1.92333 A34 1.92668 0.00000 0.00000 0.00000 0.00000 1.92668 A35 1.93064 0.00000 0.00000 -0.00000 -0.00000 1.93064 A36 1.89681 0.00000 0.00000 0.00000 0.00000 1.89681 A37 1.89567 0.00000 0.00000 -0.00000 -0.00000 1.89567 A38 1.88984 -0.00000 0.00000 0.00000 0.00000 1.88984 A39 1.98237 -0.00000 0.00000 -0.00000 -0.00000 1.98237 A40 2.14282 0.00000 0.00000 0.00000 0.00000 2.14282 A41 2.15772 -0.00000 0.00000 -0.00000 -0.00000 2.15772 A42 1.92753 0.00000 0.00000 0.00000 0.00000 1.92753 A43 2.10674 0.00000 0.00000 0.00000 0.00000 2.10674 A44 2.24865 -0.00000 0.00000 -0.00000 -0.00000 2.24865 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08828 -0.00000 0.00000 -0.00000 -0.00000 2.08828 A47 2.20485 0.00000 0.00000 0.00000 0.00000 2.20485 A48 2.11523 0.00000 0.00000 -0.00000 -0.00000 2.11523 A49 2.09293 -0.00000 0.00000 -0.00000 -0.00000 2.09293 A50 2.07503 -0.00000 0.00000 0.00000 0.00000 2.07503 A51 2.10856 0.00000 0.00000 -0.00000 -0.00000 2.10856 A52 2.09844 -0.00000 0.00000 -0.00000 -0.00000 2.09844 A53 2.07604 -0.00000 0.00000 0.00000 0.00000 2.07604 A54 2.09029 0.00000 0.00000 -0.00000 -0.00000 2.09029 A55 2.09989 -0.00000 0.00000 0.00000 0.00000 2.09989 A56 2.09297 -0.00000 0.00000 0.00000 0.00000 2.09297 A57 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A58 2.09562 -0.00000 0.00000 -0.00000 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0.00000 0.00106 D121 3.13842 0.00000 0.00000 -0.00000 -0.00000 3.13842 D122 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D123 -0.00389 0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14058 0.00000 0.00000 0.00000 0.00000 3.14058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000099 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-7.351716D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963930 7.975235 6.692538 2 9 0 -2.001262 10.812193 2.800645 3 9 0 2.380794 9.369815 -0.041607 4 8 0 1.081695 8.427954 4.472778 5 7 0 1.113059 11.199951 5.092891 6 7 0 2.115475 10.928002 5.952827 7 7 0 2.702487 12.609296 4.559578 8 7 0 -0.488442 7.381186 6.490046 9 7 0 3.763520 4.213865 11.973990 10 6 0 3.041951 11.797873 5.593176 11 6 0 1.480423 12.199218 4.271086 12 6 0 -0.110830 10.433497 5.113689 13 6 0 -0.055747 9.193709 4.181044 14 6 0 -1.351871 8.340592 4.376921 15 6 0 -1.362348 7.116074 3.454838 16 6 0 -1.474215 7.892839 5.806629 17 6 0 -2.183560 7.277739 8.049044 18 6 0 -0.863940 7.032997 7.768803 19 6 0 2.979740 4.694532 11.262891 20 6 0 0.123597 6.439555 8.679948 21 6 0 -0.114767 6.363663 10.059695 22 6 0 0.815699 5.790175 10.909670 23 6 0 2.015252 5.284743 10.389201 24 6 0 2.268870 5.362420 9.013680 25 6 0 1.328757 5.935251 8.172199 26 6 0 0.065415 9.648017 2.731833 27 6 0 1.181929 9.294130 1.974005 28 6 0 1.294469 9.726224 0.661789 29 6 0 0.328220 10.510803 0.052516 30 6 0 -0.790361 10.871021 0.796339 31 6 0 -0.900856 10.438656 2.107409 32 1 0 3.995474 11.851801 6.101312 33 1 0 0.834184 12.593235 3.499028 34 1 0 0.907117 7.988419 5.327388 35 1 0 -2.211777 8.973380 4.140052 36 1 0 -2.733602 7.070145 8.955699 37 1 0 -1.028466 6.771478 10.479523 38 1 0 0.624291 5.738297 11.976024 39 1 0 3.197546 4.971599 8.611795 40 1 0 1.519895 5.989472 7.106325 41 1 0 1.956955 8.682332 2.418513 42 1 0 0.450738 10.829930 -0.976323 43 1 0 -1.578963 11.482782 0.372261 44 1 0 -0.940223 11.085494 4.834445 45 1 0 -0.254947 10.108838 6.145723 46 1 0 -0.479318 6.499204 3.636941 47 1 0 -2.254898 6.511466 3.634824 48 1 0 -1.362589 7.423912 2.406344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911403 0.000000 3 F 8.709743 5.418604 0.000000 4 O 4.636741 4.240901 4.791078 0.000000 5 N 5.438703 3.886353 5.596394 2.840685 0.000000 6 N 5.921685 5.186250 6.199321 3.083745 1.348438 7 N 7.624455 5.333731 5.636367 4.485323 2.190196 8 N 2.553808 5.260429 7.406056 2.762323 4.370334 9 N 9.343459 12.685460 13.148016 9.012154 10.157749 10 C 7.203593 5.848401 6.171174 4.056384 2.080486 11 C 6.592247 4.025936 5.235982 3.797643 1.344936 12 C 4.083625 3.011198 5.823803 2.419728 1.444226 13 C 4.031105 2.882711 4.878374 1.401878 2.494510 14 C 2.845048 3.002527 5.874987 2.437019 3.842451 15 C 3.712939 3.807555 5.596034 2.954755 5.048654 16 C 1.735187 4.223310 7.158520 2.932265 4.259155 17 C 1.713355 6.330188 9.522013 4.977405 5.915258 18 C 2.540889 6.344952 8.774482 4.073719 5.332217 19 C 8.184030 11.569173 12.247804 7.977886 9.158268 20 C 3.980067 7.628970 9.473483 4.750996 6.042134 21 C 4.696024 8.720211 10.830563 6.075070 7.040340 22 C 6.069950 9.945462 11.627288 6.961481 7.949153 23 C 6.759905 10.211330 11.208176 6.764272 7.990904 24 C 6.292591 9.302465 9.903028 5.605950 7.126377 25 C 4.977760 7.982930 8.964911 4.467698 6.102928 26 C 5.259497 2.373014 3.623582 2.356324 3.013412 27 C 6.418113 3.622230 2.346423 2.646539 3.655728 28 C 7.587480 4.076257 1.342347 4.031676 4.673270 29 C 7.833086 3.615181 2.350270 4.944157 5.147453 30 C 6.919186 2.342432 3.607214 4.794723 4.710793 31 C 5.598939 1.353145 4.065700 3.683530 3.680832 32 H 7.988155 6.923585 6.819304 4.781732 3.122521 33 H 6.778650 3.420469 5.031753 4.284742 2.135278 34 H 4.104730 4.776693 5.736383 0.976743 3.226661 35 H 2.842043 2.284636 6.223756 3.354870 4.113399 36 H 2.448293 7.240438 10.601748 6.041252 6.839107 37 H 4.419990 8.731487 11.360836 6.578578 7.294745 38 H 6.767159 10.808585 12.676620 7.983870 8.800345 39 H 7.118228 9.742156 9.741292 5.792641 7.451184 40 H 4.921297 7.361797 7.953666 3.615769 5.600761 41 H 6.556095 4.511077 2.589298 2.247397 3.768669 42 H 8.866829 4.503122 2.594367 5.988346 6.116449 43 H 7.359817 2.554423 4.507282 5.764140 5.441629 44 H 4.149892 2.310159 6.143988 3.358791 2.072646 45 H 3.491397 3.838473 6.765822 2.722265 2.042161 46 H 4.205786 4.649471 5.472875 2.618294 5.172280 47 H 3.463375 4.388216 6.570840 3.938013 5.954074 48 H 4.608656 3.470421 4.877695 3.354515 5.254031 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432707 6.421984 0.000000 9 N 9.167883 11.250891 7.627892 0.000000 10 C 1.320751 1.357191 5.724961 9.937436 0.000000 11 C 2.201712 1.320922 5.658060 11.327538 2.085035 12 C 2.430045 3.599429 3.369504 10.037836 3.468639 13 C 3.295632 4.406515 2.967146 10.005780 4.286201 14 C 4.604417 5.890078 2.476140 10.045524 5.721691 15 C 5.732887 6.922342 3.169619 10.357282 6.774185 16 C 4.703133 6.422223 1.304069 8.888479 5.974162 17 C 6.016664 8.029653 2.305341 7.756307 7.332725 18 C 5.229316 7.356198 1.377481 6.858898 6.534018 19 C 8.234068 10.375682 6.482780 1.162331 9.088839 20 C 5.617020 7.854542 2.461083 5.390125 6.837874 21 C 6.532498 8.786134 3.730600 4.829831 7.710078 22 C 7.256513 9.507053 4.874954 3.508159 8.325488 23 C 7.178985 9.386473 5.085958 2.591288 8.153332 24 C 6.353585 8.517292 4.248166 3.509500 7.328885 25 C 5.520153 7.712395 2.867504 4.831651 6.629987 26 C 4.026898 4.366232 4.423737 11.341227 4.654990 27 C 4.401371 4.470751 5.181131 11.509709 4.777742 28 C 5.487568 5.048503 6.530433 12.823736 5.627078 29 C 6.179158 5.509485 7.204390 13.913096 6.302364 30 C 5.919164 5.420661 6.684939 13.783883 6.209293 31 C 4.911715 4.869178 5.359638 12.563990 5.435418 32 H 2.099964 2.150013 6.343739 9.637438 1.081812 33 H 3.230455 2.148390 6.153128 12.272727 3.145201 34 H 3.239205 5.016512 1.915226 8.159878 4.374940 35 H 5.082500 6.127469 3.320759 10.942017 6.139299 36 H 6.885772 8.919594 3.349169 7.712393 8.186269 37 H 6.903045 9.112951 4.071768 5.633644 8.106129 38 H 8.089225 10.321492 5.833798 3.489793 9.127118 39 H 6.612089 8.660252 4.888194 3.492683 7.465540 40 H 5.106305 7.190724 2.519937 5.646308 6.192237 41 H 4.190410 4.534427 4.924463 10.702244 4.578461 42 H 7.126997 6.235601 8.277836 14.915007 7.128087 43 H 6.715607 6.093724 7.445779 14.696237 6.979261 44 H 3.257741 3.958139 4.082527 10.968938 4.115929 45 H 2.515380 4.185040 2.759196 9.212354 3.745355 46 H 5.631210 6.950422 2.986333 9.629685 6.655982 47 H 6.631673 7.912925 3.468296 10.537647 7.735493 48 H 6.078907 6.931772 4.176432 11.319066 6.977636 11 12 13 14 15 11 C 0.000000 12 C 2.521871 0.000000 13 C 3.376538 1.552397 0.000000 14 C 4.787701 2.542295 1.564006 0.000000 15 C 5.880983 3.914509 2.559521 1.532902 0.000000 16 C 5.443590 2.965456 2.519294 1.503169 2.479273 17 C 7.205462 4.782398 4.812478 3.912269 4.669823 18 C 6.664826 4.379522 4.265427 3.667799 4.343456 19 C 10.365983 8.961028 8.922406 8.914773 9.256526 20 C 7.379211 5.359546 5.278035 4.930212 5.474256 21 C 8.372952 6.405197 6.524659 6.142687 6.763632 22 C 9.251405 7.484137 7.590644 7.340286 7.878859 23 C 9.248099 7.672087 7.623009 7.538119 7.927632 24 C 8.357969 6.825593 6.590674 6.593846 6.867443 25 C 7.380987 5.626821 5.335139 5.232166 5.557867 26 C 3.298511 2.514215 1.523577 2.534634 2.995326 27 C 3.715537 3.581480 2.532380 3.619859 3.661986 28 C 4.379189 4.721706 3.806811 4.767105 4.655393 29 C 4.687712 5.080768 4.350507 5.121816 5.094900 30 C 4.358261 4.392346 3.848281 4.420287 4.636207 31 C 3.667637 3.108357 2.562043 3.123455 3.614981 32 H 3.129842 4.455190 5.212031 6.625422 7.624775 33 H 1.081178 2.857385 3.579651 4.861534 5.901356 34 H 4.378959 2.657121 1.921961 2.475972 3.068859 35 H 4.904644 2.737497 2.167646 1.093602 2.154212 36 H 8.124716 5.740394 5.871777 4.948579 5.669384 37 H 8.619720 6.560840 6.817934 6.309395 7.041053 38 H 10.091706 8.347272 8.553597 8.271851 8.857517 39 H 8.603996 7.281101 6.931210 7.069757 7.210105 40 H 6.826498 5.136071 4.615955 4.607000 4.786430 41 H 4.003448 3.821817 2.723782 3.860113 3.813779 42 H 5.520009 6.128684 5.434352 6.172797 6.059306 43 H 5.007390 5.073219 4.697539 5.095315 5.349518 44 H 2.723469 1.091316 2.188169 2.813054 4.223482 45 H 3.300827 1.091453 2.176489 2.731044 4.174187 46 H 6.060766 4.218440 2.781334 2.167862 1.092443 47 H 6.834323 4.708121 3.511275 2.170684 1.092973 48 H 5.862041 4.237242 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735481 6.607681 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719645 3.026245 2.501490 3.716134 1.402242 22 C 5.975444 4.403588 3.772379 2.451178 2.423296 23 C 6.322856 5.203691 4.267625 1.428957 2.798838 24 C 5.540657 4.941974 3.762319 2.451604 2.423591 25 C 4.157490 3.762156 2.485095 3.717191 1.401621 26 C 3.860761 6.240900 5.750921 10.286362 6.758526 27 C 4.869057 7.231766 6.548129 10.520068 7.364667 28 C 6.123421 8.524277 7.900750 11.855017 8.744370 29 C 6.573608 8.983662 8.547366 12.904730 9.541986 30 C 5.868580 8.213063 7.959341 12.724441 9.089802 31 C 4.527047 6.851258 6.606910 11.483764 7.761480 32 H 6.758529 7.930711 7.043814 8.882574 7.136750 33 H 5.722539 7.619968 7.213242 11.281422 8.075558 34 H 2.430956 4.179086 3.163856 7.097581 3.775253 35 H 2.118737 4.261010 4.330079 9.797715 5.699552 36 H 3.489918 1.080586 2.214890 6.603707 2.938924 37 H 4.826187 2.738207 2.728271 4.581821 2.162382 38 H 6.863469 5.067059 4.646696 2.673227 3.406842 39 H 6.182875 5.881435 4.632026 2.674418 3.407154 40 H 3.778453 4.032857 2.685236 4.591847 2.151397 41 H 4.886262 7.128788 6.269240 9.755597 6.899045 42 H 7.638088 10.050613 9.624049 13.922547 10.612538 43 H 6.513910 8.773877 8.661448 13.618661 9.866636 44 H 3.379843 5.136003 5.003900 9.876003 6.124080 45 H 2.551911 3.918839 3.530730 8.121780 4.475402 46 H 2.763979 4.793455 4.183916 8.566040 5.079270 47 H 2.689683 4.480804 4.392783 9.428154 5.578144 48 H 3.434282 5.703983 5.399763 10.234440 6.521949 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426821 1.400862 0.000000 25 C 2.414528 2.788912 2.410298 1.385655 0.000000 26 C 8.032248 9.073196 9.026367 7.917269 6.706582 27 C 8.697554 9.605100 9.358693 8.136142 7.051328 28 C 10.080348 10.988211 10.717688 9.473454 8.413020 29 C 10.841524 11.849041 11.704906 10.515437 9.373686 30 C 10.323879 11.431269 11.449934 10.355109 9.124461 31 C 8.970081 10.101225 10.181089 9.138485 7.876135 32 H 7.917231 8.365082 8.089099 7.319502 6.812159 33 H 9.096726 10.059801 10.113529 9.206215 8.149348 34 H 5.106742 6.000209 5.844637 4.726414 3.533586 35 H 6.800753 8.070076 8.397957 7.541053 6.166345 36 H 2.928518 4.248984 5.272021 5.286248 4.290061 37 H 1.085087 2.132821 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158353 3.409018 3.873519 39 H 3.873716 3.409324 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394009 2.142933 1.084233 41 H 8.249602 9.042500 8.664807 7.390219 6.406714 42 H 11.918936 12.915462 12.742525 11.532537 10.412696 43 H 11.054213 12.213811 12.315566 11.266711 10.003448 44 H 7.090861 8.248154 8.557971 7.779323 6.543232 45 H 5.418963 6.518614 6.814161 6.092890 4.902402 46 H 6.434520 7.421077 7.300056 6.144440 4.914849 47 H 6.773550 7.929200 8.084593 7.121578 5.810540 48 H 7.826556 8.928639 8.928150 7.816274 6.534871 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395957 2.380279 2.723385 2.395500 1.384939 32 H 5.626315 5.611807 6.434432 7.199649 7.211719 33 H 3.139093 3.651126 4.059746 4.058444 3.593007 34 H 3.193686 3.609097 4.993778 5.875527 5.632161 35 H 2.761126 4.038796 4.995883 5.052050 4.099010 36 H 7.294959 8.307921 9.595262 10.023949 9.208584 37 H 8.336531 9.142945 10.512585 11.160001 10.517937 38 H 10.052527 10.629924 12.015182 12.846575 12.382708 39 H 8.139599 8.173570 9.456784 10.591368 10.572982 40 H 5.885290 6.113566 7.452930 8.462785 8.305584 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411441 3.870182 3.380227 2.164331 1.084430 44 H 2.738362 3.986807 4.924685 4.980568 4.046574 45 H 3.459716 4.486824 5.711446 6.134234 5.429872 46 H 3.321291 3.651946 4.734079 5.439958 5.222887 47 H 4.004647 4.723697 5.636631 5.958198 5.404404 48 H 2.663039 3.187349 3.924801 4.234174 3.847352 31 32 33 34 35 31 C 0.000000 32 H 6.474742 0.000000 33 H 3.096640 4.161173 0.000000 34 H 4.431781 5.006259 4.955053 0.000000 35 H 2.827929 7.117711 4.774112 3.479570 0.000000 36 H 7.848879 8.734543 8.544524 5.221370 5.204331 37 H 9.140939 8.379641 9.278450 5.636659 6.814506 38 H 11.036711 9.124256 10.903838 7.024770 8.939323 39 H 9.433591 7.367252 9.477088 5.013442 8.079079 40 H 7.116490 6.442472 7.555956 2.745160 5.623865 41 H 3.368759 5.269165 4.209904 3.169421 4.519594 42 H 3.389588 7.981371 4.825458 6.929591 6.059130 43 H 2.135596 8.002034 4.102811 6.553202 4.570974 44 H 2.802975 5.152989 2.684240 3.639716 2.561260 45 H 4.102921 4.594124 3.789912 2.552692 3.023436 46 H 4.246933 7.399134 6.235505 2.645293 3.062039 47 H 4.425974 8.583117 6.822667 3.878724 2.513591 48 H 3.064512 7.871964 5.722034 3.742022 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306238 0.000000 38 H 4.708676 2.457353 0.000000 39 H 6.300848 4.958543 4.304358 0.000000 40 H 4.762382 4.299319 4.957738 2.473261 0.000000 41 H 8.205808 8.805907 10.089071 7.325664 5.423845 42 H 11.086978 12.243181 13.918266 11.567066 9.481683 43 H 9.720081 11.164953 13.133954 11.536918 9.226429 44 H 6.026938 7.105310 9.057725 8.292722 6.097792 45 H 4.824247 5.524321 7.339420 6.662765 4.587155 46 H 5.804908 6.869980 8.446137 6.371977 4.036497 47 H 5.371498 6.958567 8.857942 7.541259 5.154887 48 H 6.700663 8.106389 9.918053 8.081850 5.697030 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953018 2.522813 0.000000 44 H 4.472757 5.980394 4.525142 0.000000 45 H 4.562842 7.193157 6.080593 1.772827 0.000000 46 H 3.490851 6.395498 6.058333 4.762406 4.401566 47 H 4.892011 6.872574 5.984579 4.908075 4.821360 48 H 3.550089 5.131427 4.545188 4.413757 4.734834 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305668 0.0724291 0.0656209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9870728770 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= 0.000020 0.000003 -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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 183. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2656 4. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 255. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3112 1481. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 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 -0.000000082 0.000000093 -0.000000214 2 9 0.000000235 0.000000692 0.000000418 3 9 0.000000124 0.000000839 0.000000170 4 8 -0.000000024 0.000000112 0.000000083 5 7 0.000000394 0.000000012 0.000000469 6 7 0.000000124 -0.000000217 0.000000447 7 7 0.000000370 -0.000000031 0.000000739 8 7 -0.000000137 -0.000000119 -0.000000127 9 7 -0.000000437 -0.000001499 -0.000000787 10 6 0.000000286 -0.000000281 0.000000698 11 6 0.000000247 0.000000131 0.000000675 12 6 0.000000069 0.000000139 0.000000397 13 6 0.000000026 0.000000187 0.000000099 14 6 -0.000000018 0.000000418 -0.000000044 15 6 -0.000000091 0.000000509 -0.000000301 16 6 -0.000000003 0.000000076 -0.000000082 17 6 -0.000000089 -0.000000320 -0.000000183 18 6 -0.000000053 -0.000000295 -0.000000459 19 6 -0.000000235 -0.000001390 -0.000000560 20 6 -0.000000198 -0.000000594 -0.000000398 21 6 -0.000000215 -0.000000825 -0.000000411 22 6 -0.000000430 -0.000001006 -0.000000455 23 6 -0.000000338 -0.000001039 -0.000000689 24 6 -0.000000258 -0.000000814 -0.000000664 25 6 -0.000000302 -0.000000554 -0.000000476 26 6 0.000000086 0.000000549 0.000000216 27 6 0.000000064 0.000000595 0.000000169 28 6 0.000000180 0.000000792 0.000000244 29 6 0.000000183 0.000001015 0.000000362 30 6 0.000000226 0.000000976 0.000000420 31 6 0.000000237 0.000000689 0.000000400 32 1 0.000000298 -0.000000430 0.000000658 33 1 0.000000380 0.000000300 0.000000759 34 1 -0.000000027 0.000000014 -0.000000186 35 1 0.000000042 0.000000446 0.000000065 36 1 -0.000000189 -0.000000380 -0.000000280 37 1 -0.000000197 -0.000000846 -0.000000333 38 1 -0.000000291 -0.000001264 -0.000000494 39 1 -0.000000304 -0.000000823 -0.000000640 40 1 -0.000000215 -0.000000396 -0.000000433 41 1 0.000000043 0.000000423 0.000000027 42 1 0.000000244 0.000001191 0.000000419 43 1 0.000000297 0.000001111 0.000000533 44 1 0.000000228 0.000000226 0.000000479 45 1 0.000000154 -0.000000094 0.000000251 46 1 -0.000000172 0.000000401 -0.000000383 47 1 -0.000000158 0.000000567 -0.000000389 48 1 -0.000000074 0.000000710 -0.000000212 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001499 RMS 0.000000480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000187 RMS 0.000000037 Search for a local minimum. Step number 197 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 197 DE= 4.55D-13 DEPred=-7.35D-12 R=-6.19D-02 Trust test=-6.19D-02 RLast= 5.79D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 Eigenvalues --- 0.00208 0.00314 0.00342 0.00420 0.00693 Eigenvalues --- 0.00849 0.00956 0.01331 0.01483 0.01655 Eigenvalues --- 0.01805 0.01915 0.02037 0.02072 0.02078 Eigenvalues --- 0.02139 0.02150 0.02169 0.02184 0.02194 Eigenvalues --- 0.02203 0.02211 0.02219 0.02236 0.02242 Eigenvalues --- 0.02261 0.02269 0.02286 0.02295 0.02405 Eigenvalues --- 0.02449 0.02500 0.03199 0.04546 0.04780 Eigenvalues --- 0.04888 0.05064 0.05448 0.05546 0.05598 Eigenvalues --- 0.05845 0.05929 0.06537 0.06701 0.07449 Eigenvalues --- 0.07472 0.08510 0.08659 0.09840 0.12720 Eigenvalues --- 0.14921 0.15364 0.15819 0.15903 0.15961 Eigenvalues --- 0.15993 0.16001 0.16002 0.16010 0.16019 Eigenvalues --- 0.16028 0.16098 0.16137 0.16943 0.18126 Eigenvalues --- 0.19091 0.19489 0.20764 0.21668 0.22109 Eigenvalues --- 0.22191 0.22859 0.23070 0.23505 0.23795 Eigenvalues --- 0.24234 0.24562 0.24804 0.24900 0.25010 Eigenvalues --- 0.25114 0.25378 0.25755 0.26233 0.26706 Eigenvalues --- 0.27493 0.28591 0.29548 0.29970 0.30756 Eigenvalues --- 0.32719 0.33564 0.34462 0.34500 0.34552 Eigenvalues --- 0.34685 0.34731 0.34786 0.35066 0.35349 Eigenvalues --- 0.35419 0.35446 0.35482 0.35496 0.35556 Eigenvalues --- 0.35679 0.35915 0.35996 0.36440 0.37006 Eigenvalues --- 0.39749 0.40964 0.41539 0.42242 0.42531 Eigenvalues --- 0.42975 0.44035 0.45490 0.45689 0.46795 Eigenvalues --- 0.46915 0.46964 0.47452 0.47718 0.47839 Eigenvalues --- 0.48076 0.48761 0.49269 0.51544 0.51823 Eigenvalues --- 0.52971 0.54203 0.54352 0.56791 0.59576 Eigenvalues --- 0.62415 0.68012 1.26607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 197 196 195 194 193 192 191 190 189 188 RFO step: Lambda=-2.82843367D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08477192D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002088 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 -0.00000 0.00000 -0.00000 -0.00000 3.27903 R2 3.23777 0.00000 0.00000 0.00000 0.00000 3.23777 R3 2.55707 -0.00000 0.00000 -0.00000 -0.00000 2.55707 R4 2.53667 0.00000 0.00000 -0.00000 -0.00000 2.53667 R5 2.64916 -0.00000 0.00000 0.00000 0.00000 2.64916 R6 1.84578 -0.00000 0.00000 -0.00000 -0.00000 1.84578 R7 2.54818 -0.00000 0.00000 -0.00000 -0.00000 2.54818 R8 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R9 2.72919 0.00000 0.00000 0.00000 0.00000 2.72919 R10 2.49586 -0.00000 0.00000 0.00000 0.00000 2.49586 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49618 0.00000 0.00000 0.00000 0.00000 2.49618 R13 2.46433 -0.00000 0.00000 0.00000 0.00000 2.46433 R14 2.60306 -0.00000 0.00000 -0.00000 -0.00000 2.60306 R15 2.19649 -0.00000 0.00000 0.00000 0.00000 2.19649 R16 2.04433 0.00000 0.00000 0.00000 0.00000 2.04433 R17 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R18 2.93360 0.00000 0.00000 0.00000 0.00000 2.93360 R19 2.06229 -0.00000 0.00000 -0.00000 -0.00000 2.06229 R20 2.06255 -0.00000 0.00000 -0.00000 -0.00000 2.06255 R21 2.95554 -0.00000 0.00000 -0.00000 -0.00000 2.95554 R22 2.87914 -0.00000 0.00000 -0.00000 -0.00000 2.87914 R23 2.89676 0.00000 0.00000 0.00000 0.00000 2.89676 R24 2.84058 -0.00000 0.00000 0.00000 0.00000 2.84058 R25 2.06661 -0.00000 0.00000 0.00000 0.00000 2.06661 R26 2.06442 -0.00000 0.00000 0.00000 0.00000 2.06442 R27 2.06542 -0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06500 -0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59094 0.00000 0.00000 0.00000 0.00000 2.59095 R30 2.04201 0.00000 0.00000 -0.00000 -0.00000 2.04201 R31 2.77577 -0.00000 0.00000 0.00000 0.00000 2.77577 R32 2.70034 0.00000 0.00000 0.00000 0.00000 2.70034 R33 2.64985 0.00000 0.00000 0.00000 0.00000 2.64985 R34 2.64868 -0.00000 0.00000 -0.00000 -0.00000 2.64868 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05052 -0.00000 0.00000 -0.00000 -0.00000 2.05052 R37 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64725 0.00000 0.00000 -0.00000 -0.00000 2.64725 R40 2.61851 0.00000 0.00000 0.00000 0.00000 2.61851 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 2.63625 -0.00000 0.00000 0.00000 0.00000 2.63625 R44 2.63798 -0.00000 0.00000 -0.00000 -0.00000 2.63798 R45 2.61936 0.00000 0.00000 -0.00000 -0.00000 2.61936 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61876 0.00000 0.00000 0.00000 0.00000 2.61876 R48 2.62818 0.00000 0.00000 -0.00000 -0.00000 2.62818 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61715 0.00000 0.00000 0.00000 0.00000 2.61715 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56465 -0.00000 0.00000 -0.00000 -0.00000 1.56465 A2 1.85758 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 0.000121 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.017372D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963930 7.975236 6.692540 2 9 0 -2.001261 10.812199 2.800647 3 9 0 2.380782 9.369801 -0.041615 4 8 0 1.081694 8.427958 4.472778 5 7 0 1.113066 11.199952 5.092887 6 7 0 2.115474 10.928008 5.952834 7 7 0 2.702505 12.609283 4.559570 8 7 0 -0.488441 7.381194 6.490051 9 7 0 3.763521 4.213865 11.973991 10 6 0 3.041957 11.797872 5.593181 11 6 0 1.480441 12.199207 4.271073 12 6 0 -0.110826 10.433504 5.113686 13 6 0 -0.055747 9.193713 4.181044 14 6 0 -1.351872 8.340598 4.376925 15 6 0 -1.362355 7.116080 3.454843 16 6 0 -1.474214 7.892846 5.806633 17 6 0 -2.183561 7.277737 8.049044 18 6 0 -0.863940 7.032999 7.768806 19 6 0 2.979740 4.694532 11.262892 20 6 0 0.123598 6.439556 8.679950 21 6 0 -0.114784 6.363629 10.059693 22 6 0 0.815682 5.790140 10.909667 23 6 0 2.015253 5.284744 10.389203 24 6 0 2.268888 5.362456 9.013686 25 6 0 1.328774 5.935287 8.172206 26 6 0 0.065413 9.648017 2.731832 27 6 0 1.181923 9.294125 1.974002 28 6 0 1.294461 9.726215 0.661784 29 6 0 0.328213 10.510796 0.052512 30 6 0 -0.790365 10.871018 0.796337 31 6 0 -0.900857 10.438657 2.107409 32 1 0 3.995476 11.851801 6.101324 33 1 0 0.834211 12.593217 3.499004 34 1 0 0.907116 7.988424 5.327389 35 1 0 -2.211777 8.973388 4.140058 36 1 0 -2.733605 7.070140 8.955699 37 1 0 -1.028496 6.771414 10.479518 38 1 0 0.624261 5.738233 11.976017 39 1 0 3.197576 4.971663 8.611805 40 1 0 1.519925 5.989534 7.106335 41 1 0 1.956948 8.682325 2.418508 42 1 0 0.450729 10.829919 -0.976328 43 1 0 -1.578967 11.482781 0.372260 44 1 0 -0.940218 11.085503 4.834441 45 1 0 -0.254943 10.108846 6.145721 46 1 0 -0.479326 6.499207 3.636944 47 1 0 -2.254906 6.511474 3.634831 48 1 0 -1.362597 7.423917 2.406348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911407 0.000000 3 F 8.709741 5.418604 0.000000 4 O 4.636742 4.240900 4.791079 0.000000 5 N 5.438711 3.886354 5.596397 2.840681 0.000000 6 N 5.921687 5.186251 6.199340 3.083751 1.348438 7 N 7.624463 5.333736 5.636369 4.485314 2.190196 8 N 2.553808 5.260430 7.406055 2.762323 4.370332 9 N 9.343460 12.685463 13.148020 9.012158 10.157752 10 C 7.203597 5.848405 6.171191 4.056384 2.080486 11 C 6.592258 4.025940 5.235974 3.797631 1.344936 12 C 4.083633 3.011196 5.823805 2.419727 1.444226 13 C 4.031107 2.882710 4.878374 1.401878 2.494510 14 C 2.845047 3.002527 5.874986 2.437019 3.842450 15 C 3.712933 3.807554 5.596030 2.954757 5.048654 16 C 1.735187 4.223311 7.158519 2.932265 4.259155 17 C 1.713355 6.330192 9.522013 4.977407 5.915267 18 C 2.540889 6.344955 8.774482 4.073721 5.332222 19 C 8.184031 11.569176 12.247807 7.977889 9.158271 20 C 3.980068 7.628973 9.473484 4.750998 6.042138 21 C 4.696023 8.720225 10.830574 6.075083 7.040369 22 C 6.069949 9.945474 11.627299 6.961494 7.949178 23 C 6.759906 10.211333 11.208178 6.764275 7.990907 24 C 6.292593 9.302458 9.903020 5.605942 7.126356 25 C 4.977762 7.982922 8.964901 4.467687 6.102903 26 C 5.259498 2.373014 3.623582 2.356324 3.013414 27 C 6.418112 3.622230 2.346423 2.646540 3.655731 28 C 7.587479 4.076257 1.342347 4.031676 4.673273 29 C 7.833086 3.615181 2.350270 4.944158 5.147457 30 C 6.919187 2.342432 3.607214 4.794723 4.710796 31 C 5.598941 1.353145 4.065700 3.683530 3.680834 32 H 7.988156 6.923590 6.819329 4.781735 3.122521 33 H 6.778664 3.420472 5.031727 4.284725 2.135277 34 H 4.104730 4.776692 5.736383 0.976743 3.226657 35 H 2.842042 2.284637 6.223756 3.354870 4.113399 36 H 2.448292 7.240441 10.601747 6.041254 6.839118 37 H 4.419988 8.731510 11.360855 6.578599 7.294795 38 H 6.767158 10.808603 12.676636 7.983887 8.800385 39 H 7.118230 9.742142 9.741275 5.792623 7.451144 40 H 4.921300 7.361779 7.953645 3.615741 5.600710 41 H 6.556094 4.511077 2.589298 2.247398 3.768671 42 H 8.866828 4.503122 2.594368 5.988346 6.116453 43 H 7.359819 2.554423 4.507282 5.764140 5.441632 44 H 4.149904 2.310158 6.143989 3.358791 2.072648 45 H 3.491406 3.838470 6.765823 2.722264 2.042161 46 H 4.205779 4.649470 5.472872 2.618297 5.172280 47 H 3.463364 4.388215 6.570836 3.938015 5.954073 48 H 4.608650 3.470420 4.877691 3.354517 5.254031 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432704 6.421979 0.000000 9 N 9.167885 11.250887 7.627893 0.000000 10 C 1.320751 1.357191 5.724956 9.937432 0.000000 11 C 2.201712 1.320922 5.658057 11.327537 2.085035 12 C 2.430045 3.599430 3.369506 10.037842 3.468639 13 C 3.295637 4.406513 2.967147 10.005784 4.286204 14 C 4.604419 5.890077 2.476141 10.045526 5.721691 15 C 5.732892 6.922340 3.169621 10.357284 6.774188 16 C 4.703131 6.422221 1.304069 8.888480 5.974160 17 C 6.016667 8.029661 2.305341 7.756308 7.332729 18 C 5.229317 7.356199 1.377481 6.858899 6.534017 19 C 8.234070 10.375677 6.482781 1.162331 9.088836 20 C 5.617021 7.854541 2.461083 5.390126 6.837873 21 C 6.532526 8.786163 3.730604 4.829831 7.710106 22 C 7.256538 9.507079 4.874956 3.508159 8.325513 23 C 7.178986 9.386470 5.085958 2.591289 8.153329 24 C 6.353560 8.517258 4.248164 3.509501 7.328851 25 C 5.520124 7.712360 2.867501 4.831652 6.629952 26 C 4.026908 4.366232 4.423737 11.341231 4.654999 27 C 4.401387 4.470751 5.181131 11.509713 4.777754 28 C 5.487584 5.048505 6.530433 12.823740 5.627093 29 C 6.179172 5.509491 7.204390 13.913100 6.302379 30 C 5.919174 5.420667 6.684940 13.783887 6.209305 31 C 4.911723 4.869182 5.359638 12.563993 5.435426 32 H 2.099964 2.150013 6.343733 9.637432 1.081812 33 H 3.230455 2.148390 6.153125 12.272726 3.145201 34 H 3.239208 5.016504 1.915226 8.159882 4.374938 35 H 5.082500 6.127471 3.320759 10.942018 6.139299 36 H 6.885776 8.919604 3.349169 7.712395 8.186274 37 H 6.903093 9.113006 4.071774 5.633643 8.106180 38 H 8.089265 10.321536 5.833802 3.489793 9.127160 39 H 6.612044 8.660194 4.888190 3.492685 7.465483 40 H 5.106248 7.190659 2.519932 5.646309 6.192172 41 H 4.190428 4.534424 4.924462 10.702248 4.578474 42 H 7.127012 6.235608 8.277836 14.915011 7.128103 43 H 6.715615 6.093733 7.445780 14.696241 6.979272 44 H 3.257738 3.958142 4.082530 10.968945 4.115929 45 H 2.515374 4.185040 2.759197 9.212361 3.745351 46 H 5.631218 6.950419 2.986335 9.629688 6.655985 47 H 6.631676 7.912922 3.468298 10.537650 7.735495 48 H 6.078914 6.931770 4.176434 11.319069 6.977641 11 12 13 14 15 11 C 0.000000 12 C 2.521872 0.000000 13 C 3.376533 1.552397 0.000000 14 C 4.787699 2.542295 1.564005 0.000000 15 C 5.880978 3.914509 2.559521 1.532902 0.000000 16 C 5.443590 2.965458 2.519294 1.503169 2.479273 17 C 7.205473 4.782407 4.812482 3.912268 4.669818 18 C 6.664830 4.379529 4.265430 3.667799 4.343454 19 C 10.365982 8.961035 8.922409 8.914775 9.256529 20 C 7.379214 5.359553 5.278039 4.930213 5.474256 21 C 8.372982 6.405223 6.524674 6.142691 6.763627 22 C 9.251431 7.484160 7.590657 7.340290 7.878856 23 C 9.248099 7.672094 7.623012 7.538121 7.927633 24 C 8.357942 6.825581 6.590666 6.593845 6.867449 25 C 7.380958 5.626806 5.335129 5.232164 5.557873 26 C 3.298506 2.514215 1.523577 2.534634 2.995324 27 C 3.715528 3.581481 2.532380 3.619857 3.661983 28 C 4.379182 4.721707 3.806811 4.767104 4.655390 29 C 4.687709 5.080769 4.350507 5.121815 5.094896 30 C 4.358261 4.392345 3.848281 4.420286 4.636204 31 C 3.667637 3.108356 2.562043 3.123454 3.614980 32 H 3.129842 4.455190 5.212036 6.625423 7.624780 33 H 1.081178 2.857386 3.579641 4.861529 5.901346 34 H 4.378949 2.657120 1.921960 2.475972 3.068861 35 H 4.904646 2.737496 2.167646 1.093602 2.154212 36 H 8.124729 5.740404 5.871781 4.948578 5.669378 37 H 8.619773 6.560882 6.817958 6.309403 7.041045 38 H 10.091748 8.347305 8.553616 8.271856 8.857511 39 H 8.603947 7.281076 6.931195 7.069754 7.210115 40 H 6.826442 5.136036 4.615932 4.606995 4.786443 41 H 4.003437 3.821819 2.723783 3.860112 3.813776 42 H 5.520007 6.128684 5.434352 6.172796 6.059303 43 H 5.007393 5.073218 4.697539 5.095314 5.349516 44 H 2.723474 1.091316 2.188170 2.813056 4.223483 45 H 3.300829 1.091452 2.176489 2.731043 4.174186 46 H 6.060759 4.218441 2.781335 2.167862 1.092443 47 H 6.834319 4.708121 3.511275 2.170683 1.092973 48 H 5.862035 4.237242 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735482 6.607681 5.696574 0.000000 20 C 3.594579 2.534476 1.468873 4.227796 0.000000 21 C 4.719647 3.026242 2.501491 3.716134 1.402242 22 C 5.975446 4.403586 3.772379 2.451178 2.423296 23 C 6.322857 5.203692 4.267626 1.428957 2.798839 24 C 5.540656 4.941977 3.762320 2.451604 2.423591 25 C 4.157488 3.762159 2.485095 3.717191 1.401621 26 C 3.860761 6.240902 5.750923 10.286365 6.758528 27 C 4.869056 7.231766 6.548129 10.520071 7.364669 28 C 6.123420 8.524277 7.900751 11.855020 8.744371 29 C 6.573607 8.983663 8.547367 12.904734 9.541988 30 C 5.868580 8.213065 7.959342 12.724444 9.089804 31 C 4.527047 6.851261 6.606912 11.483767 7.761482 32 H 6.758526 7.930711 7.043811 8.882568 7.136747 33 H 5.722540 7.619983 7.213248 11.281422 8.075562 34 H 2.430955 4.179087 3.163857 7.097584 3.775256 35 H 2.118737 4.261010 4.330079 9.797716 5.699552 36 H 3.489917 1.080586 2.214891 6.603709 2.938925 37 H 4.826192 2.738200 2.728272 4.581820 2.162382 38 H 6.863472 5.067055 4.646696 2.673227 3.406843 39 H 6.182873 5.881439 4.632027 2.674419 3.407154 40 H 3.778450 4.032862 2.685237 4.591847 2.151397 41 H 4.886261 7.128789 6.269240 9.755600 6.899046 42 H 7.638087 10.050614 9.624049 13.922550 10.612540 43 H 6.513910 8.773879 8.661450 13.618665 9.866639 44 H 3.379848 5.136016 5.003909 9.876010 6.124089 45 H 2.551913 3.918850 3.530738 8.121786 4.475410 46 H 2.763979 4.793449 4.183914 8.566042 5.079269 47 H 2.689682 4.480795 4.392780 9.428156 5.578142 48 H 3.434282 5.703979 5.399762 10.234443 6.521949 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426822 1.400862 0.000000 25 C 2.414528 2.788911 2.410298 1.385655 0.000000 26 C 8.032261 9.073208 9.026370 7.917261 6.706572 27 C 8.697566 9.605111 9.358696 8.136134 7.051318 28 C 10.080359 10.988222 10.717690 9.473446 8.413011 29 C 10.841536 11.849052 11.704909 10.515430 9.373677 30 C 10.323892 11.431281 11.449936 10.355101 9.124453 31 C 8.970094 10.101236 10.181092 9.138477 7.876126 32 H 7.917257 8.365106 8.089093 7.319465 6.812121 33 H 9.096757 10.059827 10.113529 9.206189 8.149321 34 H 5.106754 6.000221 5.844640 4.726407 3.533575 35 H 6.800758 8.070080 8.397958 7.541051 6.166342 36 H 2.928513 4.248981 5.272023 5.286254 4.290067 37 H 1.085087 2.132820 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158354 3.409018 3.873519 39 H 3.873716 3.409324 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394009 2.142933 1.084233 41 H 8.249614 9.042511 8.664810 7.390211 6.406704 42 H 11.918948 12.915474 12.742527 11.532530 10.412688 43 H 11.054226 12.213823 12.315569 11.266704 10.003440 44 H 7.090888 8.248177 8.557978 7.779313 6.543220 45 H 5.418992 6.518638 6.814168 6.092878 4.902386 46 H 6.434514 7.421073 7.300058 6.144448 4.914858 47 H 6.773539 7.929191 8.084594 7.121589 5.810552 48 H 7.826553 8.928637 8.928152 7.816279 6.534876 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395956 2.380279 2.723385 2.395500 1.384939 32 H 5.626326 5.611825 6.434453 7.199669 7.211734 33 H 3.139078 3.651102 4.059722 4.058426 3.592997 34 H 3.193685 3.609097 4.993778 5.875526 5.632160 35 H 2.761126 4.038796 4.995883 5.052049 4.099011 36 H 7.294961 8.307921 9.595263 10.023950 9.208585 37 H 8.336553 9.142966 10.512606 11.160022 10.517959 38 H 10.052545 10.629941 12.015200 12.846593 12.382726 39 H 8.139584 8.173553 9.456768 10.591352 10.572967 40 H 5.885268 6.113543 7.452910 8.462766 8.305565 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411440 3.870182 3.380227 2.164331 1.084429 44 H 2.738362 3.986808 4.924685 4.980568 4.046573 45 H 3.459715 4.486825 5.711446 6.134234 5.429871 46 H 3.321290 3.651943 4.734076 5.439955 5.222885 47 H 4.004645 4.723694 5.636628 5.958195 5.404402 48 H 2.663038 3.187347 3.924797 4.234170 3.847349 31 32 33 34 35 31 C 0.000000 32 H 6.474752 0.000000 33 H 3.096632 4.161173 0.000000 34 H 4.431781 5.006259 4.955040 0.000000 35 H 2.827930 7.117712 4.774113 3.479570 0.000000 36 H 7.848882 8.734545 8.544542 5.221372 5.204330 37 H 9.140962 8.379691 9.278504 5.636679 6.814514 38 H 11.036729 9.124298 10.903881 7.024786 8.939328 39 H 9.433576 7.367188 9.477041 5.013427 8.079074 40 H 7.116470 6.442404 7.555902 2.745131 5.623859 41 H 3.368759 5.269184 4.209879 3.169422 4.519594 42 H 3.389588 7.981393 4.825441 6.929591 6.059130 43 H 2.135596 8.002048 4.102807 6.553201 4.570975 44 H 2.802975 5.152987 2.684248 3.639717 2.561262 45 H 4.102919 4.594119 3.789916 2.552692 3.023434 46 H 4.246932 7.399141 6.235492 2.645296 3.062039 47 H 4.425972 8.583120 6.822660 3.878725 2.513590 48 H 3.064511 7.871972 5.722021 3.742024 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306222 0.000000 38 H 4.708669 2.457352 0.000000 39 H 6.300856 4.958543 4.304358 0.000000 40 H 4.762391 4.299320 4.957738 2.473260 0.000000 41 H 8.205808 8.805927 10.089088 7.325647 5.423821 42 H 11.086978 12.243202 13.918284 11.567050 9.481664 43 H 9.720083 11.164975 13.133972 11.536903 9.226411 44 H 6.026951 7.105354 9.057758 8.292699 6.097762 45 H 4.824259 5.524367 7.339455 6.662740 4.587119 46 H 5.804902 6.869971 8.446130 6.371989 4.036514 47 H 5.371488 6.958548 8.857927 7.541276 5.154911 48 H 6.700658 8.106384 9.918049 8.081858 5.697040 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953018 2.522812 0.000000 44 H 4.472759 5.980393 4.525140 0.000000 45 H 4.562843 7.193157 6.080592 1.772827 0.000000 46 H 3.490849 6.395495 6.058332 4.762408 4.401568 47 H 4.892009 6.872570 5.984577 4.908076 4.821359 48 H 3.550087 5.131423 4.545185 4.413757 4.734834 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305668 0.0724291 0.0656208 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9868795659 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1363. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3280 3018. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1363. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2603 447. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 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 -0.000000051 -0.000000005 -0.000000006 2 9 0.000000190 0.000000702 0.000000394 3 9 0.000000111 0.000000859 0.000000175 4 8 0.000000015 0.000000105 -0.000000116 5 7 -0.000000017 -0.000000018 0.000000551 6 7 0.000000337 -0.000000281 0.000000502 7 7 0.000000335 -0.000000064 0.000000839 8 7 -0.000000076 -0.000000109 -0.000000347 9 7 -0.000000433 -0.000001495 -0.000000792 10 6 0.000000261 -0.000000216 0.000000529 11 6 0.000000441 0.000000138 0.000000706 12 6 0.000000302 0.000000043 0.000000298 13 6 0.000000114 0.000000379 0.000000167 14 6 0.000000006 0.000000272 -0.000000047 15 6 -0.000000129 0.000000528 -0.000000246 16 6 -0.000000067 0.000000088 -0.000000190 17 6 -0.000000173 -0.000000190 -0.000000361 18 6 -0.000000268 -0.000000378 -0.000000060 19 6 -0.000000406 -0.000001291 -0.000000736 20 6 -0.000000211 -0.000000563 -0.000000371 21 6 -0.000000225 -0.000000812 -0.000000443 22 6 -0.000000155 -0.000001091 -0.000000544 23 6 -0.000000359 -0.000001049 -0.000000512 24 6 -0.000000339 -0.000000832 -0.000000548 25 6 -0.000000190 -0.000000622 -0.000000467 26 6 0.000000162 0.000000513 0.000000192 27 6 0.000000127 0.000000551 0.000000133 28 6 0.000000087 0.000000837 0.000000216 29 6 0.000000248 0.000000996 0.000000378 30 6 0.000000253 0.000000948 0.000000443 31 6 0.000000142 0.000000778 0.000000279 32 1 0.000000255 -0.000000438 0.000000641 33 1 0.000000335 0.000000352 0.000000760 34 1 -0.000000057 -0.000000049 -0.000000012 35 1 0.000000059 0.000000489 0.000000062 36 1 -0.000000106 -0.000000398 -0.000000304 37 1 -0.000000176 -0.000000794 -0.000000338 38 1 -0.000000278 -0.000001221 -0.000000528 39 1 -0.000000339 -0.000000846 -0.000000626 40 1 -0.000000241 -0.000000420 -0.000000488 41 1 0.000000030 0.000000434 0.000000063 42 1 0.000000253 0.000001186 0.000000442 43 1 0.000000286 0.000001113 0.000000541 44 1 0.000000224 0.000000226 0.000000443 45 1 0.000000092 -0.000000045 0.000000341 46 1 -0.000000142 0.000000420 -0.000000383 47 1 -0.000000157 0.000000554 -0.000000402 48 1 -0.000000066 0.000000715 -0.000000228 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001495 RMS 0.000000480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000135 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= 4.09D-11 DEPred=-1.02D-11 R=-4.02D+00 Trust test=-4.02D+00 RLast= 6.82D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00208 0.00314 0.00342 0.00420 0.00693 Eigenvalues --- 0.00849 0.00956 0.01331 0.01483 0.01655 Eigenvalues --- 0.01805 0.01915 0.02037 0.02072 0.02078 Eigenvalues --- 0.02139 0.02150 0.02169 0.02184 0.02194 Eigenvalues --- 0.02203 0.02211 0.02219 0.02236 0.02242 Eigenvalues --- 0.02261 0.02269 0.02286 0.02295 0.02405 Eigenvalues --- 0.02449 0.02500 0.03199 0.04546 0.04780 Eigenvalues --- 0.04888 0.05064 0.05448 0.05546 0.05598 Eigenvalues --- 0.05845 0.05929 0.06537 0.06701 0.07449 Eigenvalues --- 0.07472 0.08510 0.08659 0.09840 0.12720 Eigenvalues --- 0.14921 0.15364 0.15819 0.15903 0.15961 Eigenvalues --- 0.15993 0.16001 0.16002 0.16010 0.16019 Eigenvalues --- 0.16028 0.16098 0.16137 0.16943 0.18126 Eigenvalues --- 0.19091 0.19489 0.20764 0.21668 0.22109 Eigenvalues --- 0.22191 0.22859 0.23070 0.23505 0.23795 Eigenvalues --- 0.24234 0.24562 0.24804 0.24900 0.25010 Eigenvalues --- 0.25114 0.25378 0.25755 0.26233 0.26706 Eigenvalues --- 0.27493 0.28591 0.29548 0.29970 0.30756 Eigenvalues --- 0.32719 0.33564 0.34462 0.34500 0.34552 Eigenvalues --- 0.34685 0.34731 0.34786 0.35066 0.35349 Eigenvalues --- 0.35419 0.35446 0.35482 0.35496 0.35556 Eigenvalues --- 0.35679 0.35915 0.35996 0.36440 0.37006 Eigenvalues --- 0.39749 0.40964 0.41539 0.42242 0.42531 Eigenvalues --- 0.42975 0.44035 0.45490 0.45689 0.46795 Eigenvalues --- 0.46915 0.46964 0.47452 0.47718 0.47839 Eigenvalues --- 0.48076 0.48761 0.49269 0.51544 0.51823 Eigenvalues --- 0.52971 0.54203 0.54352 0.56791 0.59576 Eigenvalues --- 0.62415 0.68012 1.26607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 198 197 196 195 194 193 192 191 190 189 RFO step: Lambda=-2.72184426D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08477188D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002015 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 0.00000 0.00000 0.00000 0.00000 3.27903 R2 3.23777 -0.00000 0.00000 -0.00000 -0.00000 3.23777 R3 2.55707 0.00000 0.00000 0.00000 0.00000 2.55707 R4 2.53667 -0.00000 0.00000 0.00000 0.00000 2.53667 R5 2.64916 0.00000 0.00000 -0.00000 -0.00000 2.64916 R6 1.84578 0.00000 0.00000 0.00000 0.00000 1.84578 R7 2.54818 0.00000 0.00000 0.00000 0.00000 2.54818 R8 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R9 2.72919 -0.00000 0.00000 -0.00000 -0.00000 2.72919 R10 2.49586 0.00000 0.00000 -0.00000 -0.00000 2.49586 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49618 -0.00000 0.00000 -0.00000 -0.00000 2.49618 R13 2.46433 -0.00000 0.00000 -0.00000 -0.00000 2.46433 R14 2.60306 0.00000 0.00000 0.00000 0.00000 2.60306 R15 2.19649 -0.00000 0.00000 -0.00000 -0.00000 2.19649 R16 2.04433 -0.00000 0.00000 -0.00000 -0.00000 2.04433 R17 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R18 2.93360 -0.00000 0.00000 -0.00000 -0.00000 2.93360 R19 2.06229 0.00000 0.00000 0.00000 0.00000 2.06229 R20 2.06255 0.00000 0.00000 0.00000 0.00000 2.06255 R21 2.95554 0.00000 0.00000 0.00000 0.00000 2.95554 R22 2.87914 0.00000 0.00000 0.00000 0.00000 2.87914 R23 2.89676 -0.00000 0.00000 -0.00000 -0.00000 2.89676 R24 2.84058 0.00000 0.00000 -0.00000 -0.00000 2.84058 R25 2.06661 0.00000 0.00000 -0.00000 -0.00000 2.06661 R26 2.06442 0.00000 0.00000 -0.00000 -0.00000 2.06442 R27 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59095 -0.00000 0.00000 -0.00000 -0.00000 2.59094 R30 2.04201 -0.00000 0.00000 0.00000 0.00000 2.04201 R31 2.77577 0.00000 0.00000 -0.00000 -0.00000 2.77577 R32 2.70034 -0.00000 0.00000 -0.00000 -0.00000 2.70034 R33 2.64985 -0.00000 0.00000 -0.00000 -0.00000 2.64985 R34 2.64868 0.00000 0.00000 0.00000 0.00000 2.64868 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05052 -0.00000 0.00000 0.00000 0.00000 2.05052 R37 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64725 -0.00000 0.00000 0.00000 0.00000 2.64725 R40 2.61851 -0.00000 0.00000 -0.00000 -0.00000 2.61851 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 2.63625 0.00000 0.00000 -0.00000 -0.00000 2.63625 R44 2.63798 0.00000 0.00000 0.00000 0.00000 2.63798 R45 2.61936 0.00000 0.00000 0.00000 0.00000 2.61936 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61876 -0.00000 0.00000 -0.00000 -0.00000 2.61876 R48 2.62818 -0.00000 0.00000 0.00000 0.00000 2.62818 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61715 -0.00000 0.00000 -0.00000 -0.00000 2.61715 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56465 0.00000 0.00000 0.00000 0.00000 1.56465 A2 1.85758 -0.00000 0.00000 0.00000 0.00000 1.85758 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.11036 0.00000 0.00000 0.00000 0.00000 2.11036 A5 2.25826 -0.00000 0.00000 -0.00000 -0.00000 2.25826 A6 1.78747 -0.00000 0.00000 -0.00000 -0.00000 1.78747 A7 1.78454 0.00000 0.00000 -0.00000 -0.00000 1.78454 A8 1.96018 0.00000 0.00000 -0.00000 -0.00000 1.96018 A9 2.01053 0.00000 0.00000 0.00000 0.00000 2.01053 A10 2.12142 -0.00000 0.00000 -0.00000 -0.00000 2.12142 A11 2.15121 -0.00000 0.00000 -0.00000 -0.00000 2.15121 A12 1.92827 0.00000 0.00000 0.00000 0.00000 1.92827 A13 2.14580 -0.00000 0.00000 -0.00000 -0.00000 2.14580 A14 2.20906 -0.00000 0.00000 -0.00000 -0.00000 2.20906 A15 1.96613 0.00000 0.00000 0.00000 0.00000 1.96613 A16 1.90001 -0.00000 0.00000 -0.00000 -0.00000 1.90001 A17 1.85811 -0.00000 0.00000 0.00000 0.00000 1.85811 A18 1.92877 -0.00000 0.00000 -0.00000 -0.00000 1.92877 A19 1.91261 -0.00000 0.00000 0.00000 0.00000 1.91261 A20 1.89580 0.00000 0.00000 -0.00000 -0.00000 1.89580 A21 1.91772 0.00000 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0.00000 0.00000 0.01441 D103 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D104 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D105 -0.01260 -0.00000 0.00000 -0.00000 -0.00000 -0.01260 D106 3.12607 -0.00000 0.00000 -0.00000 -0.00000 3.12606 D107 -3.13848 -0.00000 0.00000 0.00000 0.00000 -3.13848 D108 0.00019 -0.00000 0.00000 0.00000 0.00000 0.00019 D109 3.14106 -0.00000 0.00000 -0.00000 -0.00000 3.14106 D110 -0.00037 -0.00000 0.00000 -0.00000 -0.00000 -0.00037 D111 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D112 -3.14090 0.00000 0.00000 0.00000 0.00000 -3.14090 D113 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14117 D114 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D115 0.00026 -0.00000 0.00000 -0.00000 -0.00000 0.00026 D116 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D117 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D118 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D120 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D121 3.13842 -0.00000 0.00000 -0.00000 -0.00000 3.13842 D122 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D123 -0.00389 0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14058 0.00000 0.00000 0.00000 0.00000 3.14058 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 0.000020 0.000004 NO Predicted change in Energy=-9.744626D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963930 7.975235 6.692538 2 9 0 -2.001262 10.812193 2.800645 3 9 0 2.380793 9.369815 -0.041608 4 8 0 1.081695 8.427954 4.472777 5 7 0 1.113059 11.199951 5.092891 6 7 0 2.115476 10.928001 5.952826 7 7 0 2.702488 12.609296 4.559578 8 7 0 -0.488442 7.381186 6.490047 9 7 0 3.763521 4.213866 11.973990 10 6 0 3.041952 11.797872 5.593176 11 6 0 1.480423 12.199218 4.271086 12 6 0 -0.110829 10.433497 5.113689 13 6 0 -0.055747 9.193709 4.181044 14 6 0 -1.351871 8.340592 4.376921 15 6 0 -1.362349 7.116075 3.454838 16 6 0 -1.474215 7.892839 5.806629 17 6 0 -2.183561 7.277739 8.049043 18 6 0 -0.863941 7.032997 7.768803 19 6 0 2.979740 4.694532 11.262891 20 6 0 0.123597 6.439555 8.679948 21 6 0 -0.114768 6.363662 10.059695 22 6 0 0.815698 5.790174 10.909670 23 6 0 2.015252 5.284744 10.389201 24 6 0 2.268871 5.362422 9.013680 25 6 0 1.328758 5.935253 8.172199 26 6 0 0.065415 9.648017 2.731833 27 6 0 1.181928 9.294130 1.974005 28 6 0 1.294468 9.726224 0.661789 29 6 0 0.328220 10.510803 0.052516 30 6 0 -0.790361 10.871021 0.796339 31 6 0 -0.900856 10.438656 2.107409 32 1 0 3.995475 11.851799 6.101311 33 1 0 0.834184 12.593236 3.499029 34 1 0 0.907116 7.988419 5.327388 35 1 0 -2.211777 8.973381 4.140053 36 1 0 -2.733603 7.070144 8.955699 37 1 0 -1.028467 6.771476 10.479523 38 1 0 0.624290 5.738295 11.976023 39 1 0 3.197547 4.971602 8.611796 40 1 0 1.519896 5.989475 7.106325 41 1 0 1.956954 8.682332 2.418513 42 1 0 0.450738 10.829930 -0.976323 43 1 0 -1.578963 11.482783 0.372261 44 1 0 -0.940223 11.085494 4.834445 45 1 0 -0.254946 10.108838 6.145723 46 1 0 -0.479319 6.499204 3.636941 47 1 0 -2.254898 6.511466 3.634824 48 1 0 -1.362589 7.423913 2.406343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911404 0.000000 3 F 8.709743 5.418604 0.000000 4 O 4.636741 4.240901 4.791078 0.000000 5 N 5.438704 3.886353 5.596394 2.840685 0.000000 6 N 5.921686 5.186250 6.199320 3.083745 1.348438 7 N 7.624456 5.333730 5.636367 4.485323 2.190196 8 N 2.553808 5.260429 7.406056 2.762323 4.370334 9 N 9.343459 12.685460 13.148016 9.012154 10.157748 10 C 7.203594 5.848401 6.171173 4.056384 2.080486 11 C 6.592248 4.025936 5.235983 3.797643 1.344936 12 C 4.083626 3.011198 5.823803 2.419728 1.444226 13 C 4.031105 2.882711 4.878374 1.401878 2.494510 14 C 2.845048 3.002527 5.874987 2.437019 3.842451 15 C 3.712939 3.807555 5.596034 2.954755 5.048654 16 C 1.735187 4.223310 7.158520 2.932265 4.259155 17 C 1.713355 6.330188 9.522013 4.977405 5.915259 18 C 2.540889 6.344952 8.774482 4.073719 5.332217 19 C 8.184030 11.569173 12.247803 7.977885 9.158268 20 C 3.980067 7.628970 9.473483 4.750996 6.042133 21 C 4.696024 8.720212 10.830563 6.075070 7.040340 22 C 6.069950 9.945463 11.627289 6.961482 7.949153 23 C 6.759905 10.211330 11.208175 6.764272 7.990903 24 C 6.292591 9.302464 9.903027 5.605949 7.126376 25 C 4.977760 7.982930 8.964910 4.467697 6.102926 26 C 5.259497 2.373014 3.623582 2.356324 3.013412 27 C 6.418113 3.622230 2.346423 2.646539 3.655728 28 C 7.587480 4.076257 1.342347 4.031676 4.673270 29 C 7.833086 3.615181 2.350270 4.944157 5.147453 30 C 6.919187 2.342432 3.607214 4.794723 4.710793 31 C 5.598939 1.353145 4.065700 3.683530 3.680832 32 H 7.988155 6.923585 6.819303 4.781732 3.122521 33 H 6.778650 3.420469 5.031754 4.284742 2.135278 34 H 4.104730 4.776693 5.736383 0.976743 3.226661 35 H 2.842043 2.284636 6.223756 3.354870 4.113399 36 H 2.448293 7.240438 10.601748 6.041252 6.839108 37 H 4.419990 8.731488 11.360837 6.578578 7.294747 38 H 6.767159 10.808586 12.676620 7.983870 8.800346 39 H 7.118228 9.742155 9.741291 5.792640 7.451182 40 H 4.921297 7.361796 7.953665 3.615768 5.600759 41 H 6.556095 4.511077 2.589298 2.247397 3.768669 42 H 8.866829 4.503122 2.594367 5.988346 6.116449 43 H 7.359818 2.554423 4.507282 5.764140 5.441629 44 H 4.149893 2.310159 6.143988 3.358791 2.072646 45 H 3.491398 3.838473 6.765822 2.722265 2.042161 46 H 4.205785 4.649470 5.472875 2.618294 5.172280 47 H 3.463374 4.388216 6.570840 3.938013 5.954074 48 H 4.608656 3.470421 4.877695 3.354515 5.254031 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432707 6.421984 0.000000 9 N 9.167882 11.250890 7.627892 0.000000 10 C 1.320751 1.357191 5.724961 9.937435 0.000000 11 C 2.201712 1.320921 5.658060 11.327538 2.085035 12 C 2.430045 3.599429 3.369504 10.037835 3.468639 13 C 3.295631 4.406515 2.967146 10.005780 4.286201 14 C 4.604417 5.890078 2.476140 10.045524 5.721691 15 C 5.732887 6.922342 3.169619 10.357282 6.774185 16 C 4.703133 6.422223 1.304069 8.888479 5.974162 17 C 6.016665 8.029654 2.305341 7.756307 7.332726 18 C 5.229316 7.356198 1.377481 6.858899 6.534018 19 C 8.234067 10.375681 6.482780 1.162331 9.088838 20 C 5.617020 7.854541 2.461083 5.390125 6.837874 21 C 6.532499 8.786134 3.730600 4.829831 7.710079 22 C 7.256514 9.507054 4.874954 3.508159 8.325489 23 C 7.178984 9.386472 5.085958 2.591288 8.153332 24 C 6.353583 8.517290 4.248166 3.509500 7.328883 25 C 5.520151 7.712393 2.867503 4.831652 6.629985 26 C 4.026898 4.366231 4.423737 11.341227 4.654990 27 C 4.401371 4.470751 5.181131 11.509709 4.777741 28 C 5.487567 5.048503 6.530433 12.823736 5.627077 29 C 6.179158 5.509485 7.204390 13.913096 6.302364 30 C 5.919164 5.420661 6.684939 13.783883 6.209293 31 C 4.911715 4.869178 5.359638 12.563989 5.435418 32 H 2.099964 2.150013 6.343739 9.637437 1.081812 33 H 3.230455 2.148390 6.153128 12.272726 3.145201 34 H 3.239205 5.016512 1.915226 8.159878 4.374940 35 H 5.082500 6.127469 3.320758 10.942017 6.139298 36 H 6.885773 8.919594 3.349169 7.712394 8.186270 37 H 6.903047 9.112953 4.071768 5.633644 8.106131 38 H 8.089227 10.321493 5.833799 3.489793 9.127120 39 H 6.612086 8.660249 4.888193 3.492683 7.465537 40 H 5.106301 7.190721 2.519937 5.646308 6.192234 41 H 4.190409 4.534427 4.924463 10.702243 4.578460 42 H 7.126997 6.235601 8.277836 14.915007 7.128087 43 H 6.715606 6.093724 7.445779 14.696237 6.979261 44 H 3.257741 3.958139 4.082527 10.968938 4.115929 45 H 2.515381 4.185041 2.759196 9.212354 3.745355 46 H 5.631210 6.950422 2.986334 9.629686 6.655981 47 H 6.631673 7.912925 3.468296 10.537648 7.735493 48 H 6.078907 6.931772 4.176433 11.319066 6.977636 11 12 13 14 15 11 C 0.000000 12 C 2.521871 0.000000 13 C 3.376538 1.552397 0.000000 14 C 4.787701 2.542295 1.564006 0.000000 15 C 5.880983 3.914509 2.559521 1.532902 0.000000 16 C 5.443590 2.965456 2.519294 1.503169 2.479273 17 C 7.205463 4.782398 4.812479 3.912269 4.669823 18 C 6.664826 4.379522 4.265427 3.667799 4.343456 19 C 10.365982 8.961028 8.922405 8.914774 9.256527 20 C 7.379211 5.359546 5.278035 4.930212 5.474256 21 C 8.372953 6.405197 6.524660 6.142687 6.763632 22 C 9.251406 7.484137 7.590644 7.340286 7.878859 23 C 9.248099 7.672087 7.623008 7.538119 7.927632 24 C 8.357968 6.825592 6.590673 6.593846 6.867443 25 C 7.380985 5.626819 5.335138 5.232166 5.557867 26 C 3.298511 2.514215 1.523577 2.534634 2.995326 27 C 3.715537 3.581480 2.532380 3.619859 3.661985 28 C 4.379190 4.721706 3.806811 4.767105 4.655393 29 C 4.687712 5.080769 4.350507 5.121816 5.094899 30 C 4.358261 4.392346 3.848281 4.420287 4.636207 31 C 3.667637 3.108357 2.562043 3.123455 3.614981 32 H 3.129842 4.455190 5.212031 6.625422 7.624775 33 H 1.081178 2.857385 3.579651 4.861534 5.901356 34 H 4.378959 2.657120 1.921961 2.475972 3.068860 35 H 4.904644 2.737497 2.167646 1.093602 2.154212 36 H 8.124716 5.740394 5.871777 4.948579 5.669384 37 H 8.619722 6.560841 6.817934 6.309395 7.041053 38 H 10.091707 8.347273 8.553598 8.271851 8.857517 39 H 8.603994 7.281099 6.931209 7.069757 7.210106 40 H 6.826496 5.136069 4.615954 4.607000 4.786431 41 H 4.003448 3.821817 2.723782 3.860113 3.813779 42 H 5.520009 6.128684 5.434352 6.172797 6.059306 43 H 5.007390 5.073219 4.697539 5.095315 5.349518 44 H 2.723468 1.091316 2.188169 2.813054 4.223482 45 H 3.300827 1.091453 2.176489 2.731044 4.174187 46 H 6.060766 4.218439 2.781334 2.167862 1.092443 47 H 6.834323 4.708121 3.511275 2.170684 1.092973 48 H 5.862041 4.237242 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735481 6.607681 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719645 3.026245 2.501490 3.716134 1.402242 22 C 5.975444 4.403588 3.772379 2.451178 2.423296 23 C 6.322856 5.203691 4.267625 1.428957 2.798838 24 C 5.540657 4.941974 3.762319 2.451604 2.423591 25 C 4.157490 3.762156 2.485095 3.717191 1.401621 26 C 3.860761 6.240900 5.750921 10.286362 6.758526 27 C 4.869057 7.231766 6.548129 10.520068 7.364667 28 C 6.123421 8.524277 7.900750 11.855017 8.744370 29 C 6.573608 8.983662 8.547366 12.904730 9.541986 30 C 5.868580 8.213063 7.959341 12.724441 9.089802 31 C 4.527047 6.851259 6.606910 11.483763 7.761480 32 H 6.758529 7.930711 7.043814 8.882573 7.136750 33 H 5.722539 7.619969 7.213242 11.281422 8.075558 34 H 2.430956 4.179086 3.163856 7.097581 3.775253 35 H 2.118737 4.261010 4.330079 9.797715 5.699552 36 H 3.489918 1.080586 2.214890 6.603707 2.938924 37 H 4.826187 2.738206 2.728271 4.581821 2.162382 38 H 6.863469 5.067059 4.646696 2.673227 3.406842 39 H 6.182875 5.881435 4.632026 2.674418 3.407154 40 H 3.778453 4.032857 2.685236 4.591847 2.151398 41 H 4.886262 7.128788 6.269240 9.755597 6.899044 42 H 7.638088 10.050613 9.624049 13.922547 10.612538 43 H 6.513910 8.773877 8.661448 13.618661 9.866636 44 H 3.379843 5.136004 5.003900 9.876003 6.124080 45 H 2.551911 3.918839 3.530731 8.121779 4.475402 46 H 2.763979 4.793454 4.183917 8.566041 5.079270 47 H 2.689683 4.480803 4.392783 9.428155 5.578144 48 H 3.434282 5.703983 5.399763 10.234441 6.521949 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426822 1.400862 0.000000 25 C 2.414528 2.788912 2.410298 1.385655 0.000000 26 C 8.032248 9.073196 9.026367 7.917268 6.706581 27 C 8.697554 9.605100 9.358693 8.136141 7.051327 28 C 10.080348 10.988211 10.717688 9.473453 8.413019 29 C 10.841524 11.849041 11.704906 10.515436 9.373685 30 C 10.323879 11.431269 11.449933 10.355108 9.124461 31 C 8.970081 10.101225 10.181089 9.138484 7.876134 32 H 7.917232 8.365083 8.089098 7.319500 6.812157 33 H 9.096727 10.059801 10.113528 9.206213 8.149347 34 H 5.106742 6.000210 5.844637 4.726413 3.533585 35 H 6.800753 8.070076 8.397957 7.541052 6.166345 36 H 2.928518 4.248984 5.272021 5.286248 4.290061 37 H 1.085087 2.132821 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158353 3.409018 3.873519 39 H 3.873716 3.409324 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394009 2.142933 1.084233 41 H 8.249602 9.042500 8.664807 7.390218 6.406714 42 H 11.918936 12.915462 12.742525 11.532537 10.412696 43 H 11.054214 12.213811 12.315566 11.266710 10.003447 44 H 7.090862 8.248154 8.557971 7.779322 6.543231 45 H 5.418963 6.518614 6.814161 6.092888 4.902401 46 H 6.434520 7.421078 7.300057 6.144441 4.914850 47 H 6.773550 7.929200 8.084594 7.121579 5.810541 48 H 7.826556 8.928640 8.928151 7.816274 6.534872 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395957 2.380279 2.723385 2.395500 1.384939 32 H 5.626314 5.611807 6.434431 7.199649 7.211719 33 H 3.139094 3.651126 4.059747 4.058445 3.593008 34 H 3.193686 3.609097 4.993778 5.875527 5.632161 35 H 2.761126 4.038796 4.995883 5.052050 4.099010 36 H 7.294959 8.307921 9.595262 10.023949 9.208584 37 H 8.336532 9.142946 10.512586 11.160002 10.517938 38 H 10.052528 10.629924 12.015183 12.846576 12.382708 39 H 8.139599 8.173569 9.456783 10.591367 10.572981 40 H 5.885289 6.113565 7.452929 8.462784 8.305583 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411441 3.870182 3.380227 2.164331 1.084430 44 H 2.738362 3.986807 4.924684 4.980568 4.046574 45 H 3.459716 4.486824 5.711446 6.134234 5.429872 46 H 3.321291 3.651945 4.734079 5.439958 5.222887 47 H 4.004647 4.723697 5.636631 5.958198 5.404404 48 H 2.663039 3.187350 3.924801 4.234174 3.847352 31 32 33 34 35 31 C 0.000000 32 H 6.474742 0.000000 33 H 3.096640 4.161173 0.000000 34 H 4.431781 5.006259 4.955053 0.000000 35 H 2.827929 7.117711 4.774112 3.479570 0.000000 36 H 7.848879 8.734544 8.544524 5.221370 5.204331 37 H 9.140940 8.379644 9.278451 5.636659 6.814506 38 H 11.036712 9.124258 10.903839 7.024771 8.939323 39 H 9.433590 7.367248 9.477086 5.013441 8.079078 40 H 7.116489 6.442468 7.555954 2.745158 5.623864 41 H 3.368759 5.269164 4.209905 3.169421 4.519594 42 H 3.389588 7.981371 4.825459 6.929591 6.059130 43 H 2.135596 8.002034 4.102812 6.553202 4.570974 44 H 2.802975 5.152989 2.684239 3.639716 2.561260 45 H 4.102921 4.594124 3.789912 2.552692 3.023436 46 H 4.246933 7.399134 6.235505 2.645293 3.062039 47 H 4.425974 8.583117 6.822668 3.878724 2.513591 48 H 3.064512 7.871964 5.722034 3.742023 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306237 0.000000 38 H 4.708675 2.457353 0.000000 39 H 6.300848 4.958543 4.304358 0.000000 40 H 4.762382 4.299319 4.957738 2.473261 0.000000 41 H 8.205808 8.805907 10.089071 7.325663 5.423844 42 H 11.086978 12.243182 13.918266 11.567065 9.481682 43 H 9.720081 11.164954 13.133955 11.536917 9.226428 44 H 6.026939 7.105312 9.057726 8.292720 6.097790 45 H 4.824247 5.524322 7.339421 6.662763 4.587153 46 H 5.804908 6.869980 8.446137 6.371978 4.036498 47 H 5.371498 6.958566 8.857942 7.541260 5.154888 48 H 6.700663 8.106389 9.918053 8.081851 5.697031 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953018 2.522813 0.000000 44 H 4.472757 5.980394 4.525142 0.000000 45 H 4.562842 7.193157 6.080593 1.772827 0.000000 46 H 3.490851 6.395497 6.058333 4.762405 4.401567 47 H 4.892011 6.872574 5.984579 4.908075 4.821360 48 H 3.550090 5.131427 4.545188 4.413757 4.734834 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305668 0.0724292 0.0656209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9870682770 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= 0.000024 0.000004 -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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 366. Iteration 1 A*A^-1 deviation from orthogonality is 3.14D-15 for 3009 2537. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2931. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3112 1481. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 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 -0.000000117 0.000000124 -0.000000269 2 9 0.000000250 0.000000688 0.000000410 3 9 0.000000139 0.000000835 0.000000157 4 8 -0.000000048 0.000000108 0.000000130 5 7 0.000000515 -0.000000005 0.000000534 6 7 0.000000029 -0.000000166 0.000000342 7 7 0.000000450 0.000000048 0.000000701 8 7 -0.000000249 -0.000000081 -0.000000142 9 7 -0.000000379 -0.000001535 -0.000000734 10 6 0.000000275 -0.000000359 0.000000779 11 6 0.000000112 0.000000050 0.000000687 12 6 0.000000078 0.000000181 0.000000416 13 6 0.000000008 0.000000177 0.000000064 14 6 -0.000000046 0.000000428 -0.000000020 15 6 -0.000000084 0.000000513 -0.000000303 16 6 0.000000118 0.000000031 -0.000000025 17 6 -0.000000118 -0.000000334 -0.000000122 18 6 0.000000058 -0.000000276 -0.000000598 19 6 -0.000000538 -0.000001203 -0.000000830 20 6 -0.000000193 -0.000000607 -0.000000398 21 6 -0.000000209 -0.000000838 -0.000000331 22 6 -0.000000259 -0.000001085 -0.000000500 23 6 -0.000000212 -0.000001111 -0.000000606 24 6 -0.000000279 -0.000000830 -0.000000463 25 6 -0.000000249 -0.000000577 -0.000000483 26 6 0.000000089 0.000000552 0.000000196 27 6 0.000000021 0.000000608 0.000000202 28 6 0.000000195 0.000000777 0.000000267 29 6 0.000000176 0.000001026 0.000000341 30 6 0.000000198 0.000000984 0.000000443 31 6 0.000000271 0.000000657 0.000000433 32 1 0.000000316 -0.000000419 0.000000656 33 1 0.000000391 0.000000310 0.000000751 34 1 -0.000000012 0.000000024 -0.000000217 35 1 0.000000050 0.000000435 0.000000064 36 1 -0.000000215 -0.000000387 -0.000000249 37 1 -0.000000218 -0.000000836 -0.000000337 38 1 -0.000000312 -0.000001249 -0.000000531 39 1 -0.000000346 -0.000000801 -0.000000653 40 1 -0.000000227 -0.000000390 -0.000000432 41 1 0.000000043 0.000000426 0.000000015 42 1 0.000000245 0.000001194 0.000000409 43 1 0.000000298 0.000001114 0.000000526 44 1 0.000000236 0.000000216 0.000000488 45 1 0.000000159 -0.000000089 0.000000221 46 1 -0.000000183 0.000000402 -0.000000387 47 1 -0.000000155 0.000000566 -0.000000393 48 1 -0.000000075 0.000000704 -0.000000208 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001535 RMS 0.000000483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000173 RMS 0.000000046 Search for a local minimum. Step number 199 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 199 DE= -2.41D-11 DEPred=-9.74D-12 R= 2.47D+00 Trust test= 2.47D+00 RLast= 6.70D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 -1 Eigenvalues --- 0.00208 0.00314 0.00342 0.00420 0.00693 Eigenvalues --- 0.00849 0.00956 0.01331 0.01483 0.01655 Eigenvalues --- 0.01805 0.01915 0.02037 0.02072 0.02078 Eigenvalues --- 0.02139 0.02150 0.02169 0.02184 0.02194 Eigenvalues --- 0.02203 0.02211 0.02219 0.02236 0.02242 Eigenvalues --- 0.02261 0.02269 0.02286 0.02295 0.02405 Eigenvalues --- 0.02449 0.02500 0.03199 0.04546 0.04780 Eigenvalues --- 0.04888 0.05064 0.05448 0.05546 0.05598 Eigenvalues --- 0.05845 0.05929 0.06537 0.06701 0.07449 Eigenvalues --- 0.07472 0.08510 0.08659 0.09840 0.12720 Eigenvalues --- 0.14921 0.15364 0.15819 0.15903 0.15961 Eigenvalues --- 0.15993 0.16001 0.16002 0.16010 0.16019 Eigenvalues --- 0.16028 0.16098 0.16137 0.16943 0.18126 Eigenvalues --- 0.19091 0.19489 0.20764 0.21668 0.22109 Eigenvalues --- 0.22191 0.22859 0.23070 0.23505 0.23795 Eigenvalues --- 0.24234 0.24562 0.24804 0.24900 0.25010 Eigenvalues --- 0.25114 0.25378 0.25755 0.26233 0.26706 Eigenvalues --- 0.27493 0.28591 0.29548 0.29970 0.30756 Eigenvalues --- 0.32719 0.33564 0.34462 0.34500 0.34552 Eigenvalues --- 0.34685 0.34731 0.34786 0.35066 0.35349 Eigenvalues --- 0.35419 0.35446 0.35482 0.35496 0.35556 Eigenvalues --- 0.35679 0.35915 0.35996 0.36440 0.37006 Eigenvalues --- 0.39749 0.40964 0.41539 0.42242 0.42531 Eigenvalues --- 0.42975 0.44035 0.45490 0.45689 0.46795 Eigenvalues --- 0.46915 0.46964 0.47452 0.47718 0.47839 Eigenvalues --- 0.48076 0.48761 0.49269 0.51544 0.51823 Eigenvalues --- 0.52971 0.54203 0.54352 0.56791 0.59576 Eigenvalues --- 0.62415 0.68012 1.26607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 199 198 197 196 195 194 193 192 191 190 RFO step: Lambda=-3.55916299D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08477192D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002215 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 -0.00000 0.00000 -0.00000 -0.00000 3.27903 R2 3.23777 0.00000 0.00000 0.00000 0.00000 3.23777 R3 2.55707 -0.00000 0.00000 -0.00000 -0.00000 2.55707 R4 2.53667 0.00000 0.00000 -0.00000 -0.00000 2.53667 R5 2.64916 -0.00000 0.00000 0.00000 0.00000 2.64916 R6 1.84578 -0.00000 0.00000 -0.00000 -0.00000 1.84578 R7 2.54818 -0.00000 0.00000 -0.00000 -0.00000 2.54818 R8 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R9 2.72919 0.00000 0.00000 0.00000 0.00000 2.72919 R10 2.49586 -0.00000 0.00000 0.00000 0.00000 2.49586 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49618 0.00000 0.00000 0.00000 0.00000 2.49618 R13 2.46433 -0.00000 0.00000 -0.00000 -0.00000 2.46433 R14 2.60306 -0.00000 0.00000 -0.00000 -0.00000 2.60306 R15 2.19649 0.00000 0.00000 0.00000 0.00000 2.19649 R16 2.04433 0.00000 0.00000 0.00000 0.00000 2.04433 R17 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R18 2.93360 0.00000 0.00000 0.00000 0.00000 2.93361 R19 2.06229 -0.00000 0.00000 -0.00000 -0.00000 2.06229 R20 2.06255 -0.00000 0.00000 -0.00000 -0.00000 2.06255 R21 2.95554 -0.00000 0.00000 -0.00000 -0.00000 2.95554 R22 2.87914 -0.00000 0.00000 -0.00000 -0.00000 2.87914 R23 2.89676 0.00000 0.00000 0.00000 0.00000 2.89676 R24 2.84058 -0.00000 0.00000 0.00000 0.00000 2.84058 R25 2.06661 -0.00000 0.00000 0.00000 0.00000 2.06661 R26 2.06442 -0.00000 0.00000 -0.00000 -0.00000 2.06442 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06500 -0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59094 0.00000 0.00000 0.00000 0.00000 2.59095 R30 2.04201 0.00000 0.00000 0.00000 0.00000 2.04201 R31 2.77577 0.00000 0.00000 0.00000 0.00000 2.77577 R32 2.70034 -0.00000 0.00000 -0.00000 -0.00000 2.70034 R33 2.64985 0.00000 0.00000 0.00000 0.00000 2.64985 R34 2.64868 -0.00000 0.00000 -0.00000 -0.00000 2.64868 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05052 0.00000 0.00000 -0.00000 -0.00000 2.05052 R37 2.64918 -0.00000 0.00000 0.00000 0.00000 2.64918 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64725 -0.00000 0.00000 -0.00000 -0.00000 2.64725 R40 2.61851 -0.00000 0.00000 0.00000 0.00000 2.61851 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 2.63625 -0.00000 0.00000 -0.00000 -0.00000 2.63625 R44 2.63798 -0.00000 0.00000 -0.00000 -0.00000 2.63798 R45 2.61936 0.00000 0.00000 -0.00000 -0.00000 2.61936 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61876 0.00000 0.00000 0.00000 0.00000 2.61876 R48 2.62818 0.00000 0.00000 0.00000 0.00000 2.62818 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61715 0.00000 0.00000 0.00000 0.00000 2.61715 R51 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56465 -0.00000 0.00000 -0.00000 -0.00000 1.56465 A2 1.85758 0.00000 0.00000 -0.00000 -0.00000 1.85758 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.11036 -0.00000 0.00000 -0.00000 -0.00000 2.11036 A5 2.25826 -0.00000 0.00000 0.00000 0.00000 2.25826 A6 1.78747 0.00000 0.00000 0.00000 0.00000 1.78747 A7 1.78454 -0.00000 0.00000 0.00000 0.00000 1.78454 A8 1.96018 0.00000 0.00000 0.00000 0.00000 1.96018 A9 2.01053 -0.00000 0.00000 -0.00000 -0.00000 2.01053 A10 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A11 2.15121 0.00000 0.00000 0.00000 0.00000 2.15121 A12 1.92827 -0.00000 0.00000 -0.00000 -0.00000 1.92827 A13 2.14580 0.00000 0.00000 0.00000 0.00000 2.14580 A14 2.20906 0.00000 0.00000 0.00000 0.00000 2.20906 A15 1.96613 -0.00000 0.00000 -0.00000 -0.00000 1.96613 A16 1.90001 0.00000 0.00000 0.00000 0.00000 1.90001 A17 1.85811 0.00000 0.00000 -0.00000 -0.00000 1.85811 A18 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A19 1.91261 0.00000 0.00000 -0.00000 -0.00000 1.91261 A20 1.89580 -0.00000 0.00000 0.00000 0.00000 1.89580 A21 1.91772 -0.00000 0.00000 -0.00000 -0.00000 1.91772 A22 1.92664 -0.00000 0.00000 0.00000 0.00000 1.92664 A23 1.87161 0.00000 0.00000 0.00000 0.00000 1.87161 A24 1.90814 0.00000 0.00000 0.00000 0.00000 1.90814 A25 1.91361 -0.00000 0.00000 0.00000 0.00000 1.91361 A26 1.92589 -0.00000 0.00000 -0.00000 -0.00000 1.92589 A27 1.94557 -0.00000 0.00000 0.00000 0.00000 1.94557 A28 1.92735 0.00000 0.00000 0.00000 0.00000 1.92735 A29 1.88481 0.00000 0.00000 0.00000 0.00000 1.88481 A30 1.91094 -0.00000 0.00000 -0.00000 -0.00000 1.91094 A31 1.90346 -0.00000 0.00000 -0.00000 -0.00000 1.90346 A32 1.89059 0.00000 0.00000 -0.00000 -0.00000 1.89059 A33 1.92333 0.00000 0.00000 0.00000 0.00000 1.92333 A34 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A35 1.93064 0.00000 0.00000 0.00000 0.00000 1.93064 A36 1.89681 -0.00000 0.00000 -0.00000 -0.00000 1.89681 A37 1.89567 -0.00000 0.00000 0.00000 0.00000 1.89567 A38 1.88984 -0.00000 0.00000 -0.00000 -0.00000 1.88984 A39 1.98237 0.00000 0.00000 0.00000 0.00000 1.98237 A40 2.14282 -0.00000 0.00000 -0.00000 -0.00000 2.14282 A41 2.15772 0.00000 0.00000 0.00000 0.00000 2.15772 A42 1.92753 -0.00000 0.00000 -0.00000 -0.00000 1.92753 A43 2.10674 -0.00000 0.00000 -0.00000 -0.00000 2.10674 A44 2.24865 0.00000 0.00000 0.00000 0.00000 2.24865 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08828 0.00000 0.00000 0.00000 0.00000 2.08828 A47 2.20485 -0.00000 0.00000 -0.00000 -0.00000 2.20485 A48 2.11523 0.00000 0.00000 0.00000 0.00000 2.11523 A49 2.09293 0.00000 0.00000 0.00000 0.00000 2.09293 A50 2.07503 -0.00000 0.00000 -0.00000 -0.00000 2.07503 A51 2.10856 -0.00000 0.00000 0.00000 0.00000 2.10856 A52 2.09844 0.00000 0.00000 0.00000 0.00000 2.09844 A53 2.07604 0.00000 0.00000 -0.00000 -0.00000 2.07604 A54 2.09029 -0.00000 0.00000 0.00000 0.00000 2.09029 A55 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A56 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A57 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09377 A58 2.09562 0.00000 0.00000 0.00000 0.00000 2.09562 A59 2.09378 0.00000 0.00000 -0.00000 -0.00000 2.09378 A60 2.09023 0.00000 0.00000 -0.00000 -0.00000 2.09023 A61 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A62 2.09994 -0.00000 0.00000 -0.00000 -0.00000 2.09994 A63 2.10844 0.00000 0.00000 0.00000 0.00000 2.10844 A64 2.08255 -0.00000 0.00000 0.00000 0.00000 2.08255 A65 2.09216 -0.00000 0.00000 -0.00000 -0.00000 2.09216 A66 2.09985 0.00000 0.00000 0.00000 0.00000 2.09985 A67 2.14042 -0.00000 0.00000 -0.00000 -0.00000 2.14042 A68 2.04281 0.00000 0.00000 0.00000 0.00000 2.04281 A69 2.09460 0.00000 0.00000 0.00000 0.00000 2.09460 A70 2.08652 0.00000 0.00000 0.00000 0.00000 2.08652 A71 2.10207 -0.00000 0.00000 -0.00000 -0.00000 2.10207 A72 2.07032 0.00000 0.00000 0.00000 0.00000 2.07032 A73 2.07625 0.00000 0.00000 0.00000 0.00000 2.07626 A74 2.13661 -0.00000 0.00000 -0.00000 -0.00000 2.13661 A75 2.06268 -0.00000 0.00000 0.00000 0.00000 2.06268 A76 2.10028 0.00000 0.00000 0.00000 0.00000 2.10028 A77 2.12022 0.00000 0.00000 -0.00000 -0.00000 2.12022 A78 2.08244 -0.00000 0.00000 -0.00000 -0.00000 2.08244 A79 2.11981 -0.00000 0.00000 -0.00000 -0.00000 2.11981 A80 2.08094 0.00000 0.00000 0.00000 0.00000 2.08094 A81 2.08299 -0.00000 0.00000 -0.00000 -0.00000 2.08299 A82 2.05295 0.00000 0.00000 0.00000 0.00000 2.05295 A83 2.14724 0.00000 0.00000 0.00000 0.00000 2.14724 A84 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 A85 3.14243 0.00000 0.00000 0.00000 0.00000 3.14243 D1 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D2 3.11764 -0.00000 0.00000 -0.00001 -0.00001 3.11763 D3 0.00680 0.00000 0.00000 0.00000 0.00000 0.00680 D4 -3.11241 0.00000 0.00000 -0.00000 -0.00000 -3.11241 D5 1.26821 0.00000 0.00000 0.00000 0.00000 1.26821 D6 -0.83759 -0.00000 0.00000 0.00000 0.00000 -0.83759 D7 -2.93622 0.00000 0.00000 0.00000 0.00000 -2.93621 D8 0.00279 -0.00000 0.00000 -0.00000 -0.00000 0.00279 D9 3.11013 0.00000 0.00000 0.00000 0.00000 3.11014 D10 -0.00386 0.00000 0.00000 0.00000 0.00000 -0.00386 D11 -3.13549 -0.00000 0.00000 -0.00000 -0.00000 -3.13549 D12 -3.10744 0.00000 0.00000 -0.00000 -0.00000 -3.10744 D13 0.04412 -0.00000 0.00000 -0.00000 -0.00000 0.04412 D14 -1.56806 -0.00000 0.00000 -0.00001 -0.00001 -1.56807 D15 2.56941 -0.00000 0.00000 -0.00002 -0.00002 2.56939 D16 0.52870 -0.00000 0.00000 -0.00002 -0.00002 0.52868 D17 1.53180 -0.00000 0.00000 -0.00001 -0.00001 1.53179 D18 -0.61392 -0.00000 0.00000 -0.00001 -0.00001 -0.61393 D19 -2.65462 -0.00000 0.00000 -0.00001 -0.00001 -2.65464 D20 -0.00092 -0.00000 0.00000 -0.00000 -0.00000 -0.00092 D21 3.13317 0.00000 0.00000 0.00000 0.00000 3.13317 D22 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D23 -3.13523 0.00000 0.00000 -0.00000 -0.00000 -3.13523 D24 0.00303 -0.00000 0.00000 -0.00000 -0.00000 0.00303 D25 3.13420 0.00000 0.00000 0.00000 0.00000 3.13421 D26 -0.00791 0.00000 0.00000 0.00000 0.00000 -0.00791 D27 -3.12469 0.00000 0.00000 0.00001 0.00001 -3.12469 D28 0.01347 -0.00000 0.00000 -0.00000 -0.00000 0.01347 D29 3.14091 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-0.00000 -0.00000 0.00106 D121 3.13842 0.00000 0.00000 0.00000 0.00000 3.13842 D122 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D123 -0.00389 -0.00000 0.00000 0.00000 0.00000 -0.00389 D124 3.14058 -0.00000 0.00000 -0.00000 -0.00000 3.14058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000128 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.169744D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963931 7.975235 6.692539 2 9 0 -2.001261 10.812200 2.800647 3 9 0 2.380781 9.369800 -0.041615 4 8 0 1.081693 8.427958 4.472777 5 7 0 1.113067 11.199951 5.092887 6 7 0 2.115474 10.928007 5.952835 7 7 0 2.702508 12.609281 4.559571 8 7 0 -0.488441 7.381195 6.490051 9 7 0 3.763521 4.213867 11.973992 10 6 0 3.041958 11.797869 5.593183 11 6 0 1.480444 12.199205 4.271073 12 6 0 -0.110826 10.433504 5.113686 13 6 0 -0.055747 9.193713 4.181044 14 6 0 -1.351872 8.340599 4.376925 15 6 0 -1.362356 7.116081 3.454843 16 6 0 -1.474214 7.892846 5.806633 17 6 0 -2.183562 7.277736 8.049044 18 6 0 -0.863940 7.032999 7.768805 19 6 0 2.979741 4.694534 11.262893 20 6 0 0.123598 6.439556 8.679950 21 6 0 -0.114785 6.363626 10.059692 22 6 0 0.815681 5.790137 10.909667 23 6 0 2.015254 5.284745 10.389203 24 6 0 2.268890 5.362461 9.013687 25 6 0 1.328776 5.935291 8.172206 26 6 0 0.065412 9.648017 2.731832 27 6 0 1.181922 9.294124 1.974001 28 6 0 1.294460 9.726215 0.661784 29 6 0 0.328212 10.510795 0.052512 30 6 0 -0.790366 10.871019 0.796336 31 6 0 -0.900858 10.438657 2.107409 32 1 0 3.995477 11.851798 6.101325 33 1 0 0.834214 12.593216 3.499004 34 1 0 0.907116 7.988424 5.327388 35 1 0 -2.211778 8.973389 4.140059 36 1 0 -2.733605 7.070138 8.955698 37 1 0 -1.028499 6.771408 10.479517 38 1 0 0.624258 5.738229 11.976016 39 1 0 3.197580 4.971670 8.611807 40 1 0 1.519928 5.989540 7.106336 41 1 0 1.956948 8.682325 2.418507 42 1 0 0.450728 10.829919 -0.976329 43 1 0 -1.578967 11.482782 0.372260 44 1 0 -0.940217 11.085504 4.834441 45 1 0 -0.254943 10.108846 6.145721 46 1 0 -0.479328 6.499208 3.636944 47 1 0 -2.254907 6.511475 3.634831 48 1 0 -1.362599 7.423918 2.406348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911408 0.000000 3 F 8.709741 5.418604 0.000000 4 O 4.636742 4.240900 4.791079 0.000000 5 N 5.438713 3.886355 5.596398 2.840681 0.000000 6 N 5.921687 5.186252 6.199341 3.083751 1.348438 7 N 7.624465 5.333737 5.636369 4.485313 2.190196 8 N 2.553808 5.260429 7.406055 2.762323 4.370331 9 N 9.343459 12.685462 13.148020 9.012157 10.157749 10 C 7.203598 5.848406 6.171193 4.056384 2.080486 11 C 6.592260 4.025941 5.235974 3.797630 1.344936 12 C 4.083635 3.011196 5.823805 2.419727 1.444226 13 C 4.031107 2.882710 4.878374 1.401878 2.494509 14 C 2.845047 3.002527 5.874986 2.437019 3.842450 15 C 3.712932 3.807554 5.596030 2.954757 5.048654 16 C 1.735187 4.223311 7.158519 2.932265 4.259155 17 C 1.713355 6.330192 9.522013 4.977407 5.915268 18 C 2.540889 6.344955 8.774481 4.073721 5.332221 19 C 8.184031 11.569175 12.247807 7.977889 9.158269 20 C 3.980068 7.628973 9.473484 4.750998 6.042137 21 C 4.696023 8.720226 10.830575 6.075084 7.040370 22 C 6.069949 9.945475 11.627300 6.961495 7.949179 23 C 6.759906 10.211333 11.208178 6.764275 7.990905 24 C 6.292593 9.302457 9.903019 5.605941 7.126352 25 C 4.977762 7.982921 8.964900 4.467686 6.102900 26 C 5.259498 2.373014 3.623582 2.356324 3.013414 27 C 6.418112 3.622230 2.346423 2.646540 3.655731 28 C 7.587479 4.076257 1.342347 4.031676 4.673273 29 C 7.833086 3.615181 2.350270 4.944157 5.147457 30 C 6.919188 2.342432 3.607214 4.794723 4.710796 31 C 5.598941 1.353145 4.065700 3.683530 3.680835 32 H 7.988156 6.923591 6.819331 4.781735 3.122521 33 H 6.778667 3.420474 5.031726 4.284723 2.135277 34 H 4.104730 4.776692 5.736383 0.976743 3.226656 35 H 2.842042 2.284637 6.223756 3.354870 4.113400 36 H 2.448293 7.240442 10.601747 6.041255 6.839119 37 H 4.419988 8.731512 11.360857 6.578601 7.294798 38 H 6.767158 10.808604 12.676638 7.983889 8.800387 39 H 7.118230 9.742141 9.741274 5.792621 7.451139 40 H 4.921300 7.361778 7.953643 3.615738 5.600704 41 H 6.556094 4.511077 2.589297 2.247398 3.768671 42 H 8.866829 4.503122 2.594368 5.988346 6.116453 43 H 7.359820 2.554423 4.507282 5.764140 5.441633 44 H 4.149907 2.310157 6.143988 3.358791 2.072648 45 H 3.491407 3.838469 6.765823 2.722264 2.042161 46 H 4.205778 4.649470 5.472871 2.618298 5.172280 47 H 3.463363 4.388215 6.570836 3.938015 5.954073 48 H 4.608649 3.470420 4.877691 3.354518 5.254031 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432702 6.421977 0.000000 9 N 9.167882 11.250883 7.627893 0.000000 10 C 1.320751 1.357191 5.724954 9.937428 0.000000 11 C 2.201712 1.320922 5.658056 11.327534 2.085035 12 C 2.430045 3.599430 3.369505 10.037841 3.468639 13 C 3.295637 4.406513 2.967147 10.005784 4.286204 14 C 4.604418 5.890077 2.476141 10.045526 5.721691 15 C 5.732892 6.922340 3.169621 10.357285 6.774188 16 C 4.703131 6.422221 1.304069 8.888479 5.974159 17 C 6.016667 8.029662 2.305341 7.756307 7.332729 18 C 5.229316 7.356198 1.377481 6.858899 6.534016 19 C 8.234067 10.375674 6.482781 1.162331 9.088832 20 C 5.617020 7.854540 2.461083 5.390125 6.837871 21 C 6.532527 8.786164 3.730604 4.829831 7.710106 22 C 7.256538 9.507079 4.874957 3.508159 8.325512 23 C 7.178984 9.386466 5.085958 2.591288 8.153326 24 C 6.353555 8.517252 4.248164 3.509501 7.328845 25 C 5.520119 7.712355 2.867501 4.831652 6.629946 26 C 4.026909 4.366233 4.423737 11.341231 4.654999 27 C 4.401387 4.470751 5.181131 11.509712 4.777755 28 C 5.487585 5.048506 6.530433 12.823740 5.627095 29 C 6.179174 5.509492 7.204390 13.913100 6.302381 30 C 5.919175 5.420669 6.684939 13.783887 6.209307 31 C 4.911723 4.869183 5.359638 12.563992 5.435427 32 H 2.099965 2.150013 6.343731 9.637427 1.081812 33 H 3.230454 2.148390 6.153125 12.272723 3.145201 34 H 3.239207 5.016502 1.915226 8.159882 4.374937 35 H 5.082499 6.127471 3.320759 10.942018 6.139299 36 H 6.885776 8.919605 3.349169 7.712395 8.186274 37 H 6.903096 9.113009 4.071774 5.633643 8.106183 38 H 8.089266 10.321537 5.833802 3.489792 9.127162 39 H 6.612037 8.660185 4.888190 3.492685 7.465474 40 H 5.106240 7.190652 2.519931 5.646308 6.192164 41 H 4.190428 4.534424 4.924462 10.702248 4.578474 42 H 7.127013 6.235610 8.277836 14.915011 7.128105 43 H 6.715616 6.093734 7.445779 14.696241 6.979274 44 H 3.257738 3.958142 4.082531 10.968944 4.115929 45 H 2.515374 4.185040 2.759197 9.212360 3.745351 46 H 5.631218 6.950418 2.986336 9.629690 6.655985 47 H 6.631676 7.912922 3.468298 10.537651 7.735495 48 H 6.078914 6.931771 4.176435 11.319070 6.977642 11 12 13 14 15 11 C 0.000000 12 C 2.521872 0.000000 13 C 3.376533 1.552397 0.000000 14 C 4.787699 2.542295 1.564005 0.000000 15 C 5.880977 3.914509 2.559521 1.532902 0.000000 16 C 5.443590 2.965459 2.519294 1.503169 2.479273 17 C 7.205474 4.782409 4.812482 3.912268 4.669817 18 C 6.664830 4.379529 4.265430 3.667799 4.343454 19 C 10.365980 8.961034 8.922409 8.914775 9.256529 20 C 7.379213 5.359553 5.278039 4.930213 5.474256 21 C 8.372984 6.405225 6.524675 6.142691 6.763627 22 C 9.251432 7.484161 7.590657 7.340290 7.878856 23 C 9.248097 7.672093 7.623012 7.538121 7.927634 24 C 8.357937 6.825580 6.590666 6.593845 6.867451 25 C 7.380953 5.626804 5.335129 5.232165 5.557875 26 C 3.298506 2.514215 1.523577 2.534634 2.995324 27 C 3.715528 3.581481 2.532380 3.619857 3.661983 28 C 4.379183 4.721707 3.806811 4.767104 4.655390 29 C 4.687710 5.080769 4.350507 5.121815 5.094896 30 C 4.358262 4.392345 3.848281 4.420286 4.636204 31 C 3.667638 3.108356 2.562042 3.123454 3.614979 32 H 3.129842 4.455190 5.212036 6.625423 7.624780 33 H 1.081178 2.857386 3.579641 4.861530 5.901346 34 H 4.378948 2.657120 1.921960 2.475972 3.068862 35 H 4.904646 2.737496 2.167646 1.093602 2.154212 36 H 8.124731 5.740406 5.871781 4.948578 5.669377 37 H 8.619777 6.560885 6.817960 6.309403 7.041045 38 H 10.091750 8.347307 8.553617 8.271857 8.857511 39 H 8.603941 7.281073 6.931193 7.069754 7.210117 40 H 6.826435 5.136032 4.615930 4.606995 4.786446 41 H 4.003436 3.821819 2.723783 3.860112 3.813776 42 H 5.520008 6.128684 5.434352 6.172796 6.059303 43 H 5.007394 5.073218 4.697539 5.095314 5.349516 44 H 2.723474 1.091316 2.188170 2.813057 4.223484 45 H 3.300829 1.091452 2.176489 2.731042 4.174186 46 H 6.060759 4.218441 2.781335 2.167862 1.092443 47 H 6.834319 4.708121 3.511275 2.170683 1.092973 48 H 5.862035 4.237242 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735482 6.607681 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719647 3.026242 2.501491 3.716134 1.402242 22 C 5.975446 4.403586 3.772379 2.451177 2.423296 23 C 6.322857 5.203691 4.267626 1.428957 2.798839 24 C 5.540656 4.941977 3.762320 2.451604 2.423591 25 C 4.157488 3.762159 2.485095 3.717191 1.401621 26 C 3.860761 6.240902 5.750923 10.286365 6.758529 27 C 4.869056 7.231767 6.548129 10.520071 7.364669 28 C 6.123420 8.524277 7.900751 11.855020 8.744371 29 C 6.573607 8.983663 8.547367 12.904733 9.541988 30 C 5.868580 8.213065 7.959342 12.724444 9.089804 31 C 4.527047 6.851261 6.606912 11.483766 7.761482 32 H 6.758525 7.930711 7.043809 8.882563 7.136744 33 H 5.722541 7.619985 7.213248 11.281420 8.075562 34 H 2.430955 4.179087 3.163857 7.097584 3.775256 35 H 2.118737 4.261009 4.330079 9.797716 5.699552 36 H 3.489917 1.080586 2.214891 6.603709 2.938925 37 H 4.826192 2.738200 2.728272 4.581820 2.162382 38 H 6.863472 5.067055 4.646696 2.673226 3.406842 39 H 6.182873 5.881439 4.632027 2.674419 3.407154 40 H 3.778450 4.032862 2.685237 4.591847 2.151397 41 H 4.886260 7.128789 6.269240 9.755600 6.899046 42 H 7.638087 10.050614 9.624049 13.922550 10.612540 43 H 6.513910 8.773879 8.661450 13.618664 9.866639 44 H 3.379849 5.136018 5.003910 9.876009 6.124089 45 H 2.551913 3.918851 3.530739 8.121786 4.475410 46 H 2.763979 4.793448 4.183914 8.566044 5.079270 47 H 2.689682 4.480794 4.392780 9.428157 5.578143 48 H 3.434282 5.703978 5.399762 10.234444 6.521949 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426821 1.400862 0.000000 25 C 2.414527 2.788911 2.410298 1.385655 0.000000 26 C 8.032262 9.073209 9.026370 7.917260 6.706571 27 C 8.697567 9.605112 9.358696 8.136133 7.051317 28 C 10.080360 10.988223 10.717690 9.473445 8.413010 29 C 10.841537 11.849053 11.704909 10.515429 9.373676 30 C 10.323893 11.431281 11.449936 10.355101 9.124452 31 C 8.970095 10.101237 10.181092 9.138477 7.876125 32 H 7.917257 8.365105 8.089089 7.319457 6.812115 33 H 9.096759 10.059828 10.113528 9.206185 8.149318 34 H 5.106755 6.000222 5.844640 4.726406 3.533574 35 H 6.800758 8.070080 8.397958 7.541050 6.166342 36 H 2.928512 4.248980 5.272023 5.286254 4.290067 37 H 1.085087 2.132820 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158354 3.409018 3.873518 39 H 3.873716 3.409324 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394009 2.142932 1.084233 41 H 8.249615 9.042512 8.664810 7.390210 6.406703 42 H 11.918949 12.915475 12.742528 11.532529 10.412687 43 H 11.054227 12.213824 12.315569 11.266703 10.003439 44 H 7.090890 8.248179 8.557978 7.779312 6.543218 45 H 5.418994 6.518640 6.814168 6.092876 4.902385 46 H 6.434514 7.421074 7.300059 6.144450 4.914860 47 H 6.773538 7.929191 8.084595 7.121591 5.810555 48 H 7.826553 8.928638 8.928153 7.816281 6.534878 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395956 2.380279 2.723385 2.395500 1.384939 32 H 5.626327 5.611826 6.434455 7.199671 7.211735 33 H 3.139078 3.651101 4.059722 4.058426 3.592998 34 H 3.193685 3.609096 4.993778 5.875526 5.632160 35 H 2.761127 4.038796 4.995883 5.052050 4.099011 36 H 7.294962 8.307921 9.595263 10.023950 9.208586 37 H 8.336555 9.142968 10.512607 11.160024 10.517961 38 H 10.052547 10.629943 12.015201 12.846594 12.382727 39 H 8.139582 8.173552 9.456766 10.591351 10.572965 40 H 5.885266 6.113541 7.452908 8.462764 8.305564 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411440 3.870182 3.380227 2.164331 1.084429 44 H 2.738362 3.986807 4.924684 4.980567 4.046572 45 H 3.459715 4.486825 5.711446 6.134234 5.429871 46 H 3.321290 3.651943 4.734076 5.439955 5.222885 47 H 4.004645 4.723694 5.636628 5.958194 5.404401 48 H 2.663037 3.187347 3.924797 4.234170 3.847348 31 32 33 34 35 31 C 0.000000 32 H 6.474754 0.000000 33 H 3.096633 4.161173 0.000000 34 H 4.431781 5.006257 4.955039 0.000000 35 H 2.827930 7.117712 4.774114 3.479570 0.000000 36 H 7.848882 8.734544 8.544544 5.221372 5.204330 37 H 9.140963 8.379694 9.278508 5.636680 6.814514 38 H 11.036730 9.124299 10.903883 7.024787 8.939328 39 H 9.433575 7.367178 9.477036 5.013425 8.079074 40 H 7.116468 6.442395 7.555897 2.745129 5.623859 41 H 3.368759 5.269185 4.209878 3.169422 4.519594 42 H 3.389588 7.981396 4.825441 6.929591 6.059130 43 H 2.135596 8.002049 4.102808 6.553201 4.570975 44 H 2.802974 5.152987 2.684249 3.639717 2.561263 45 H 4.102919 4.594118 3.789916 2.552692 3.023433 46 H 4.246932 7.399141 6.235492 2.645297 3.062039 47 H 4.425972 8.583120 6.822660 3.878726 2.513590 48 H 3.064510 7.871973 5.722021 3.742024 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306220 0.000000 38 H 4.708668 2.457352 0.000000 39 H 6.300856 4.958543 4.304358 0.000000 40 H 4.762392 4.299320 4.957737 2.473260 0.000000 41 H 8.205808 8.805928 10.089090 7.325645 5.423819 42 H 11.086978 12.243203 13.918285 11.567049 9.481663 43 H 9.720083 11.164977 13.133973 11.536902 9.226410 44 H 6.026953 7.105357 9.057761 8.292697 6.097759 45 H 4.824260 5.524371 7.339457 6.662738 4.587116 46 H 5.804901 6.869971 8.446130 6.371992 4.036517 47 H 5.371487 6.958546 8.857927 7.541280 5.154915 48 H 6.700657 8.106384 9.918049 8.081860 5.697042 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953017 2.522812 0.000000 44 H 4.472758 5.980393 4.525140 0.000000 45 H 4.562844 7.193157 6.080591 1.772827 0.000000 46 H 3.490849 6.395494 6.058331 4.762409 4.401568 47 H 4.892009 6.872570 5.984577 4.908076 4.821359 48 H 3.550088 5.131422 4.545185 4.413757 4.734833 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305668 0.0724292 0.0656208 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9869147465 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= -0.000024 -0.000005 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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3463. Iteration 1 A*A^-1 deviation from orthogonality is 3.64D-15 for 1363 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3463. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 2412 2235. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 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 -0.000000020 -0.000000022 0.000000023 2 9 0.000000178 0.000000705 0.000000399 3 9 0.000000097 0.000000863 0.000000187 4 8 0.000000025 0.000000108 -0.000000136 5 7 -0.000000055 0.000000001 0.000000519 6 7 0.000000365 -0.000000314 0.000000550 7 7 0.000000277 -0.000000094 0.000000839 8 7 -0.000000008 -0.000000143 -0.000000308 9 7 -0.000000430 -0.000001496 -0.000000790 10 6 0.000000277 -0.000000185 0.000000501 11 6 0.000000497 0.000000172 0.000000699 12 6 0.000000303 0.000000030 0.000000284 13 6 0.000000136 0.000000377 0.000000188 14 6 0.000000020 0.000000257 -0.000000059 15 6 -0.000000135 0.000000534 -0.000000244 16 6 -0.000000166 0.000000136 -0.000000250 17 6 -0.000000140 -0.000000187 -0.000000383 18 6 -0.000000337 -0.000000395 0.000000041 19 6 -0.000000328 -0.000001340 -0.000000667 20 6 -0.000000232 -0.000000549 -0.000000393 21 6 -0.000000240 -0.000000799 -0.000000455 22 6 -0.000000224 -0.000001058 -0.000000531 23 6 -0.000000362 -0.000001050 -0.000000503 24 6 -0.000000334 -0.000000825 -0.000000627 25 6 -0.000000204 -0.000000615 -0.000000476 26 6 0.000000165 0.000000506 0.000000207 27 6 0.000000159 0.000000542 0.000000106 28 6 0.000000074 0.000000852 0.000000195 29 6 0.000000255 0.000000987 0.000000393 30 6 0.000000270 0.000000944 0.000000430 31 6 0.000000112 0.000000807 0.000000249 32 1 0.000000246 -0.000000442 0.000000640 33 1 0.000000343 0.000000345 0.000000775 34 1 -0.000000067 -0.000000053 0.000000001 35 1 0.000000056 0.000000497 0.000000062 36 1 -0.000000084 -0.000000394 -0.000000338 37 1 -0.000000165 -0.000000796 -0.000000342 38 1 -0.000000278 -0.000001220 -0.000000518 39 1 -0.000000325 -0.000000854 -0.000000630 40 1 -0.000000239 -0.000000422 -0.000000497 41 1 0.000000031 0.000000432 0.000000070 42 1 0.000000252 0.000001183 0.000000452 43 1 0.000000287 0.000001110 0.000000544 44 1 0.000000220 0.000000228 0.000000441 45 1 0.000000084 -0.000000051 0.000000364 46 1 -0.000000132 0.000000418 -0.000000379 47 1 -0.000000159 0.000000554 -0.000000400 48 1 -0.000000065 0.000000718 -0.000000233 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001496 RMS 0.000000482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000163 RMS 0.000000044 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= -4.55D-13 DEPred=-1.17D-11 R= 3.89D-02 Trust test= 3.89D-02 RLast= 7.22D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00208 0.00314 0.00342 0.00420 0.00693 Eigenvalues --- 0.00849 0.00956 0.01331 0.01483 0.01655 Eigenvalues --- 0.01805 0.01915 0.02037 0.02072 0.02078 Eigenvalues --- 0.02139 0.02150 0.02169 0.02184 0.02194 Eigenvalues --- 0.02203 0.02211 0.02219 0.02236 0.02242 Eigenvalues --- 0.02261 0.02269 0.02286 0.02295 0.02405 Eigenvalues --- 0.02449 0.02500 0.03199 0.04546 0.04780 Eigenvalues --- 0.04888 0.05064 0.05448 0.05546 0.05598 Eigenvalues --- 0.05845 0.05929 0.06537 0.06701 0.07449 Eigenvalues --- 0.07472 0.08510 0.08659 0.09840 0.12720 Eigenvalues --- 0.14921 0.15364 0.15819 0.15903 0.15961 Eigenvalues --- 0.15993 0.16001 0.16002 0.16010 0.16019 Eigenvalues --- 0.16028 0.16098 0.16137 0.16943 0.18126 Eigenvalues --- 0.19091 0.19489 0.20764 0.21668 0.22109 Eigenvalues --- 0.22191 0.22859 0.23070 0.23505 0.23795 Eigenvalues --- 0.24234 0.24562 0.24804 0.24900 0.25010 Eigenvalues --- 0.25114 0.25378 0.25755 0.26233 0.26706 Eigenvalues --- 0.27493 0.28591 0.29548 0.29970 0.30756 Eigenvalues --- 0.32719 0.33564 0.34462 0.34500 0.34552 Eigenvalues --- 0.34685 0.34731 0.34786 0.35066 0.35349 Eigenvalues --- 0.35419 0.35446 0.35482 0.35496 0.35556 Eigenvalues --- 0.35679 0.35915 0.35996 0.36440 0.37006 Eigenvalues --- 0.39749 0.40964 0.41539 0.42242 0.42531 Eigenvalues --- 0.42975 0.44035 0.45490 0.45689 0.46795 Eigenvalues --- 0.46915 0.46964 0.47452 0.47718 0.47839 Eigenvalues --- 0.48076 0.48761 0.49269 0.51544 0.51823 Eigenvalues --- 0.52971 0.54203 0.54352 0.56791 0.59576 Eigenvalues --- 0.62415 0.68012 1.26607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 200 199 198 197 196 195 194 193 192 191 RFO step: Lambda=-3.55902387D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08477187D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002263 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 0.00000 0.00000 0.00000 0.00000 3.27903 R2 3.23777 -0.00000 0.00000 -0.00000 -0.00000 3.23777 R3 2.55707 0.00000 0.00000 0.00000 0.00000 2.55707 R4 2.53667 -0.00000 0.00000 0.00000 0.00000 2.53667 R5 2.64916 0.00000 0.00000 -0.00000 -0.00000 2.64916 R6 1.84578 0.00000 0.00000 0.00000 0.00000 1.84578 R7 2.54818 0.00000 0.00000 0.00000 0.00000 2.54818 R8 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R9 2.72919 -0.00000 0.00000 -0.00000 -0.00000 2.72919 R10 2.49586 0.00000 0.00000 -0.00000 -0.00000 2.49586 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49618 -0.00000 0.00000 -0.00000 -0.00000 2.49618 R13 2.46433 0.00000 0.00000 -0.00000 -0.00000 2.46433 R14 2.60306 0.00000 0.00000 0.00000 0.00000 2.60306 R15 2.19649 -0.00000 0.00000 -0.00000 -0.00000 2.19649 R16 2.04433 -0.00000 0.00000 -0.00000 -0.00000 2.04433 R17 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R18 2.93361 -0.00000 0.00000 -0.00000 -0.00000 2.93360 R19 2.06229 0.00000 0.00000 0.00000 0.00000 2.06229 R20 2.06255 0.00000 0.00000 0.00000 0.00000 2.06255 R21 2.95554 0.00000 0.00000 0.00000 0.00000 2.95554 R22 2.87914 0.00000 0.00000 0.00000 0.00000 2.87914 R23 2.89676 -0.00000 0.00000 -0.00000 -0.00000 2.89676 R24 2.84058 0.00000 0.00000 -0.00000 -0.00000 2.84058 R25 2.06661 0.00000 0.00000 -0.00000 -0.00000 2.06661 R26 2.06442 0.00000 0.00000 0.00000 0.00000 2.06442 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59095 -0.00000 0.00000 -0.00000 -0.00000 2.59094 R30 2.04201 -0.00000 0.00000 -0.00000 -0.00000 2.04201 R31 2.77577 -0.00000 0.00000 -0.00000 -0.00000 2.77577 R32 2.70034 0.00000 0.00000 0.00000 0.00000 2.70034 R33 2.64985 -0.00000 0.00000 -0.00000 -0.00000 2.64985 R34 2.64868 0.00000 0.00000 0.00000 0.00000 2.64868 R35 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1.85758 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.11036 0.00000 0.00000 0.00000 0.00000 2.11036 A5 2.25826 -0.00000 0.00000 -0.00000 -0.00000 2.25826 A6 1.78747 -0.00000 0.00000 -0.00000 -0.00000 1.78747 A7 1.78454 0.00000 0.00000 -0.00000 -0.00000 1.78454 A8 1.96018 0.00000 0.00000 -0.00000 -0.00000 1.96018 A9 2.01053 0.00000 0.00000 0.00000 0.00000 2.01053 A10 2.12142 -0.00000 0.00000 -0.00000 -0.00000 2.12142 A11 2.15121 -0.00000 0.00000 -0.00000 -0.00000 2.15121 A12 1.92827 0.00000 0.00000 0.00000 0.00000 1.92827 A13 2.14580 -0.00000 0.00000 -0.00000 -0.00000 2.14580 A14 2.20906 -0.00000 0.00000 -0.00000 -0.00000 2.20906 A15 1.96613 0.00000 0.00000 0.00000 0.00000 1.96613 A16 1.90001 -0.00000 0.00000 -0.00000 -0.00000 1.90001 A17 1.85811 -0.00000 0.00000 0.00000 0.00000 1.85811 A18 1.92877 -0.00000 0.00000 -0.00000 -0.00000 1.92877 A19 1.91261 -0.00000 0.00000 0.00000 0.00000 1.91261 A20 1.89580 0.00000 0.00000 -0.00000 -0.00000 1.89580 A21 1.91772 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 0.000023 0.000004 NO Predicted change in Energy=-1.230535D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963930 7.975234 6.692537 2 9 0 -2.001262 10.812193 2.800645 3 9 0 2.380794 9.369815 -0.041607 4 8 0 1.081695 8.427954 4.472777 5 7 0 1.113059 11.199951 5.092892 6 7 0 2.115477 10.928000 5.952825 7 7 0 2.702487 12.609296 4.559578 8 7 0 -0.488442 7.381186 6.490047 9 7 0 3.763521 4.213866 11.973990 10 6 0 3.041952 11.797872 5.593175 11 6 0 1.480422 12.199218 4.271087 12 6 0 -0.110829 10.433497 5.113689 13 6 0 -0.055746 9.193709 4.181044 14 6 0 -1.351871 8.340592 4.376921 15 6 0 -1.362349 7.116075 3.454838 16 6 0 -1.474215 7.892838 5.806629 17 6 0 -2.183561 7.277738 8.049043 18 6 0 -0.863941 7.032997 7.768803 19 6 0 2.979740 4.694533 11.262891 20 6 0 0.123597 6.439555 8.679948 21 6 0 -0.114768 6.363663 10.059695 22 6 0 0.815698 5.790174 10.909670 23 6 0 2.015252 5.284744 10.389201 24 6 0 2.268871 5.362422 9.013680 25 6 0 1.328758 5.935252 8.172199 26 6 0 0.065415 9.648017 2.731833 27 6 0 1.181929 9.294130 1.974005 28 6 0 1.294469 9.726224 0.661789 29 6 0 0.328221 10.510803 0.052517 30 6 0 -0.790361 10.871021 0.796339 31 6 0 -0.900856 10.438656 2.107409 32 1 0 3.995476 11.851799 6.101309 33 1 0 0.834183 12.593237 3.499030 34 1 0 0.907116 7.988419 5.327388 35 1 0 -2.211777 8.973381 4.140053 36 1 0 -2.733603 7.070143 8.955699 37 1 0 -1.028467 6.771477 10.479523 38 1 0 0.624290 5.738296 11.976024 39 1 0 3.197547 4.971601 8.611796 40 1 0 1.519896 5.989473 7.106325 41 1 0 1.956955 8.682332 2.418513 42 1 0 0.450738 10.829930 -0.976323 43 1 0 -1.578963 11.482783 0.372261 44 1 0 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6.330188 9.522014 4.977405 5.915259 18 C 2.540889 6.344952 8.774482 4.073719 5.332217 19 C 8.184030 11.569172 12.247803 7.977885 9.158267 20 C 3.980067 7.628970 9.473483 4.750996 6.042133 21 C 4.696024 8.720211 10.830563 6.075070 7.040340 22 C 6.069950 9.945462 11.627288 6.961482 7.949152 23 C 6.759905 10.211330 11.208176 6.764272 7.990903 24 C 6.292591 9.302464 9.903028 5.605950 7.126376 25 C 4.977760 7.982930 8.964910 4.467697 6.102927 26 C 5.259497 2.373014 3.623582 2.356324 3.013412 27 C 6.418113 3.622230 2.346423 2.646539 3.655728 28 C 7.587480 4.076257 1.342347 4.031676 4.673269 29 C 7.833086 3.615181 2.350270 4.944157 5.147453 30 C 6.919187 2.342432 3.607214 4.794723 4.710793 31 C 5.598939 1.353145 4.065700 3.683530 3.680832 32 H 7.988156 6.923585 6.819301 4.781731 3.122521 33 H 6.778650 3.420468 5.031756 4.284744 2.135278 34 H 4.104730 4.776693 5.736383 0.976743 3.226661 35 H 2.842043 2.284636 6.223756 3.354869 4.113399 36 H 2.448293 7.240438 10.601748 6.041252 6.839108 37 H 4.419990 8.731488 11.360836 6.578578 7.294746 38 H 6.767159 10.808585 12.676620 7.983870 8.800345 39 H 7.118228 9.742156 9.741291 5.792640 7.451182 40 H 4.921297 7.361797 7.953665 3.615768 5.600760 41 H 6.556095 4.511077 2.589298 2.247397 3.768669 42 H 8.866829 4.503122 2.594367 5.988346 6.116449 43 H 7.359818 2.554423 4.507282 5.764140 5.441629 44 H 4.149893 2.310159 6.143988 3.358791 2.072646 45 H 3.491398 3.838473 6.765822 2.722265 2.042161 46 H 4.205785 4.649470 5.472875 2.618294 5.172280 47 H 3.463374 4.388216 6.570840 3.938013 5.954074 48 H 4.608656 3.470421 4.877696 3.354515 5.254031 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432707 6.421984 0.000000 9 N 9.167882 11.250891 7.627892 0.000000 10 C 1.320751 1.357191 5.724961 9.937435 0.000000 11 C 2.201712 1.320921 5.658060 11.327538 2.085035 12 C 2.430045 3.599429 3.369504 10.037835 3.468639 13 C 3.295631 4.406516 2.967146 10.005780 4.286201 14 C 4.604417 5.890078 2.476140 10.045524 5.721691 15 C 5.732886 6.922343 3.169619 10.357282 6.774185 16 C 4.703133 6.422223 1.304069 8.888479 5.974162 17 C 6.016665 8.029654 2.305341 7.756307 7.332727 18 C 5.229317 7.356198 1.377481 6.858898 6.534018 19 C 8.234067 10.375681 6.482780 1.162331 9.088838 20 C 5.617020 7.854542 2.461083 5.390125 6.837874 21 C 6.532499 8.786134 3.730600 4.829831 7.710079 22 C 7.256514 9.507054 4.874954 3.508159 8.325489 23 C 7.178984 9.386473 5.085958 2.591288 8.153332 24 C 6.353584 8.517291 4.248166 3.509500 7.328884 25 C 5.520152 7.712394 2.867504 4.831651 6.629986 26 C 4.026897 4.366231 4.423737 11.341227 4.654989 27 C 4.401370 4.470751 5.181131 11.509708 4.777740 28 C 5.487566 5.048502 6.530433 12.823735 5.627076 29 C 6.179157 5.509484 7.204390 13.913096 6.302363 30 C 5.919163 5.420660 6.684939 13.783883 6.209292 31 C 4.911715 4.869177 5.359638 12.563989 5.435417 32 H 2.099964 2.150013 6.343739 9.637438 1.081812 33 H 3.230455 2.148390 6.153129 12.272726 3.145201 34 H 3.239204 5.016512 1.915226 8.159878 4.374940 35 H 5.082500 6.127469 3.320758 10.942017 6.139298 36 H 6.885774 8.919595 3.349169 7.712393 8.186270 37 H 6.903047 9.112952 4.071768 5.633644 8.106131 38 H 8.089226 10.321493 5.833798 3.489793 9.127119 39 H 6.612086 8.660251 4.888193 3.492683 7.465538 40 H 5.106302 7.190723 2.519937 5.646308 6.192235 41 H 4.190408 4.534427 4.924463 10.702243 4.578459 42 H 7.126996 6.235601 8.277836 14.915007 7.128085 43 H 6.715606 6.093724 7.445779 14.696237 6.979260 44 H 3.257741 3.958139 4.082526 10.968937 4.115929 45 H 2.515381 4.185041 2.759196 9.212353 3.745355 46 H 5.631209 6.950423 2.986334 9.629686 6.655981 47 H 6.631673 7.912925 3.468296 10.537648 7.735493 48 H 6.078906 6.931772 4.176433 11.319066 6.977636 11 12 13 14 15 11 C 0.000000 12 C 2.521871 0.000000 13 C 3.376538 1.552397 0.000000 14 C 4.787702 2.542295 1.564006 0.000000 15 C 5.880983 3.914509 2.559521 1.532902 0.000000 16 C 5.443590 2.965456 2.519294 1.503169 2.479273 17 C 7.205463 4.782398 4.812479 3.912269 4.669823 18 C 6.664826 4.379522 4.265427 3.667799 4.343456 19 C 10.365982 8.961028 8.922405 8.914773 9.256527 20 C 7.379211 5.359545 5.278035 4.930212 5.474256 21 C 8.372952 6.405197 6.524659 6.142687 6.763632 22 C 9.251405 7.484136 7.590644 7.340286 7.878859 23 C 9.248099 7.672087 7.623008 7.538119 7.927632 24 C 8.357968 6.825592 6.590673 6.593846 6.867443 25 C 7.380986 5.626820 5.335139 5.232166 5.557867 26 C 3.298511 2.514215 1.523577 2.534635 2.995326 27 C 3.715538 3.581480 2.532380 3.619859 3.661986 28 C 4.379190 4.721706 3.806811 4.767105 4.655393 29 C 4.687712 5.080769 4.350507 5.121816 5.094899 30 C 4.358261 4.392346 3.848281 4.420287 4.636207 31 C 3.667637 3.108357 2.562043 3.123455 3.614981 32 H 3.129842 4.455190 5.212031 6.625422 7.624774 33 H 1.081178 2.857385 3.579652 4.861534 5.901357 34 H 4.378959 2.657120 1.921961 2.475972 3.068860 35 H 4.904644 2.737497 2.167646 1.093602 2.154212 36 H 8.124716 5.740394 5.871777 4.948579 5.669384 37 H 8.619720 6.560840 6.817934 6.309395 7.041053 38 H 10.091706 8.347272 8.553597 8.271851 8.857517 39 H 8.603995 7.281099 6.931210 7.069757 7.210106 40 H 6.826497 5.136069 4.615955 4.607000 4.786431 41 H 4.003449 3.821817 2.723782 3.860113 3.813779 42 H 5.520010 6.128684 5.434352 6.172797 6.059306 43 H 5.007390 5.073219 4.697539 5.095315 5.349518 44 H 2.723468 1.091316 2.188169 2.813054 4.223481 45 H 3.300827 1.091453 2.176489 2.731044 4.174187 46 H 6.060766 4.218439 2.781334 2.167862 1.092443 47 H 6.834324 4.708121 3.511275 2.170684 1.092973 48 H 5.862041 4.237242 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735481 6.607681 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719645 3.026245 2.501490 3.716134 1.402242 22 C 5.975444 4.403588 3.772379 2.451178 2.423296 23 C 6.322856 5.203691 4.267625 1.428957 2.798838 24 C 5.540657 4.941974 3.762319 2.451604 2.423591 25 C 4.157490 3.762156 2.485095 3.717191 1.401621 26 C 3.860761 6.240900 5.750921 10.286362 6.758526 27 C 4.869057 7.231766 6.548129 10.520067 7.364667 28 C 6.123421 8.524277 7.900750 11.855017 8.744370 29 C 6.573608 8.983663 8.547366 12.904730 9.541986 30 C 5.868580 8.213063 7.959341 12.724440 9.089802 31 C 4.527047 6.851259 6.606910 11.483763 7.761480 32 H 6.758530 7.930712 7.043815 8.882574 7.136751 33 H 5.722539 7.619968 7.213242 11.281422 8.075558 34 H 2.430956 4.179086 3.163856 7.097581 3.775253 35 H 2.118737 4.261010 4.330079 9.797715 5.699552 36 H 3.489918 1.080586 2.214890 6.603707 2.938924 37 H 4.826187 2.738207 2.728271 4.581821 2.162382 38 H 6.863469 5.067059 4.646696 2.673227 3.406842 39 H 6.182875 5.881435 4.632026 2.674418 3.407154 40 H 3.778453 4.032857 2.685236 4.591847 2.151398 41 H 4.886262 7.128788 6.269240 9.755596 6.899044 42 H 7.638088 10.050613 9.624049 13.922547 10.612538 43 H 6.513910 8.773877 8.661448 13.618661 9.866636 44 H 3.379843 5.136004 5.003900 9.876002 6.124080 45 H 2.551911 3.918839 3.530731 8.121779 4.475402 46 H 2.763979 4.793455 4.183917 8.566041 5.079271 47 H 2.689683 4.480803 4.392783 9.428154 5.578144 48 H 3.434282 5.703983 5.399763 10.234441 6.521949 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426821 1.400862 0.000000 25 C 2.414528 2.788912 2.410298 1.385654 0.000000 26 C 8.032248 9.073196 9.026367 7.917268 6.706581 27 C 8.697554 9.605100 9.358693 8.136141 7.051328 28 C 10.080348 10.988211 10.717688 9.473453 8.413020 29 C 10.841524 11.849041 11.704906 10.515437 9.373686 30 C 10.323879 11.431269 11.449933 10.355108 9.124461 31 C 8.970081 10.101224 10.181089 9.138484 7.876134 32 H 7.917232 8.365083 8.089099 7.319501 6.812158 33 H 9.096726 10.059801 10.113528 9.206214 8.149348 34 H 5.106742 6.000209 5.844637 4.726414 3.533585 35 H 6.800753 8.070076 8.397957 7.541052 6.166345 36 H 2.928518 4.248984 5.272021 5.286248 4.290061 37 H 1.085087 2.132821 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158353 3.409018 3.873519 39 H 3.873716 3.409324 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394010 2.142933 1.084233 41 H 8.249602 9.042500 8.664807 7.390218 6.406714 42 H 11.918936 12.915462 12.742525 11.532537 10.412696 43 H 11.054213 12.213811 12.315566 11.266710 10.003447 44 H 7.090861 8.248154 8.557971 7.779322 6.543231 45 H 5.418963 6.518613 6.814161 6.092889 4.902401 46 H 6.434520 7.421078 7.300057 6.144441 4.914850 47 H 6.773550 7.929201 8.084594 7.121579 5.810541 48 H 7.826556 8.928640 8.928151 7.816274 6.534872 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395957 2.380279 2.723385 2.395500 1.384939 32 H 5.626313 5.611805 6.434429 7.199647 7.211717 33 H 3.139095 3.651128 4.059749 4.058446 3.593009 34 H 3.193686 3.609097 4.993778 5.875527 5.632161 35 H 2.761126 4.038796 4.995883 5.052050 4.099010 36 H 7.294959 8.307921 9.595263 10.023949 9.208584 37 H 8.336531 9.142946 10.512586 11.160001 10.517938 38 H 10.052527 10.629924 12.015182 12.846575 12.382708 39 H 8.139599 8.173569 9.456783 10.591367 10.572981 40 H 5.885289 6.113565 7.452930 8.462785 8.305583 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411441 3.870182 3.380227 2.164331 1.084430 44 H 2.738362 3.986807 4.924684 4.980568 4.046574 45 H 3.459716 4.486824 5.711446 6.134234 5.429872 46 H 3.321291 3.651945 4.734079 5.439958 5.222887 47 H 4.004647 4.723697 5.636631 5.958198 5.404404 48 H 2.663039 3.187350 3.924801 4.234174 3.847352 31 32 33 34 35 31 C 0.000000 32 H 6.474741 0.000000 33 H 3.096641 4.161173 0.000000 34 H 4.431782 5.006259 4.955054 0.000000 35 H 2.827929 7.117711 4.774111 3.479570 0.000000 36 H 7.848879 8.734545 8.544524 5.221370 5.204331 37 H 9.140939 8.379644 9.278450 5.636659 6.814506 38 H 11.036711 9.124258 10.903838 7.024770 8.939323 39 H 9.433591 7.367249 9.477088 5.013441 8.079078 40 H 7.116489 6.442470 7.555956 2.745159 5.623864 41 H 3.368759 5.269163 4.209906 3.169421 4.519594 42 H 3.389588 7.981369 4.825460 6.929591 6.059130 43 H 2.135596 8.002033 4.102812 6.553202 4.570974 44 H 2.802975 5.152989 2.684238 3.639716 2.561260 45 H 4.102921 4.594124 3.789911 2.552692 3.023436 46 H 4.246933 7.399133 6.235506 2.645293 3.062039 47 H 4.425974 8.583116 6.822668 3.878724 2.513591 48 H 3.064512 7.871964 5.722035 3.742023 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306238 0.000000 38 H 4.708675 2.457353 0.000000 39 H 6.300848 4.958543 4.304358 0.000000 40 H 4.762382 4.299319 4.957738 2.473261 0.000000 41 H 8.205808 8.805907 10.089071 7.325664 5.423845 42 H 11.086978 12.243181 13.918266 11.567065 9.481683 43 H 9.720081 11.164954 13.133954 11.536917 9.226428 44 H 6.026939 7.105311 9.057725 8.292720 6.097791 45 H 4.824247 5.524321 7.339420 6.662764 4.587154 46 H 5.804908 6.869981 8.446138 6.371978 4.036498 47 H 5.371498 6.958567 8.857942 7.541260 5.154888 48 H 6.700663 8.106389 9.918053 8.081851 5.697031 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953018 2.522813 0.000000 44 H 4.472757 5.980394 4.525142 0.000000 45 H 4.562842 7.193157 6.080593 1.772827 0.000000 46 H 3.490851 6.395497 6.058333 4.762405 4.401567 47 H 4.892012 6.872574 5.984579 4.908075 4.821360 48 H 3.550090 5.131427 4.545188 4.413757 4.734834 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305668 0.0724292 0.0656209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9870731759 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= 0.000025 0.000005 -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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2856. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3159 1609. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2856. Iteration 1 A^-1*A deviation from orthogonality is 3.29D-15 for 2856 2396. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 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 -0.000000051 0.000000098 -0.000000222 2 9 0.000000235 0.000000690 0.000000424 3 9 0.000000126 0.000000839 0.000000171 4 8 -0.000000016 0.000000116 0.000000108 5 7 0.000000429 -0.000000038 0.000000499 6 7 0.000000099 -0.000000208 0.000000423 7 7 0.000000425 -0.000000058 0.000000807 8 7 -0.000000097 -0.000000117 -0.000000169 9 7 -0.000000416 -0.000001512 -0.000000767 10 6 0.000000291 -0.000000232 0.000000655 11 6 0.000000240 0.000000159 0.000000664 12 6 0.000000034 0.000000161 0.000000405 13 6 0.000000002 0.000000139 0.000000073 14 6 -0.000000019 0.000000434 -0.000000049 15 6 -0.000000089 0.000000509 -0.000000300 16 6 -0.000000027 0.000000075 -0.000000059 17 6 -0.000000159 -0.000000321 -0.000000154 18 6 -0.000000067 -0.000000263 -0.000000518 19 6 -0.000000401 -0.000001287 -0.000000706 20 6 -0.000000172 -0.000000614 -0.000000365 21 6 -0.000000221 -0.000000829 -0.000000330 22 6 -0.000000339 -0.000001043 -0.000000492 23 6 -0.000000256 -0.000001083 -0.000000655 24 6 -0.000000252 -0.000000840 -0.000000515 25 6 -0.000000256 -0.000000573 -0.000000503 26 6 0.000000070 0.000000561 0.000000215 27 6 0.000000057 0.000000604 0.000000169 28 6 0.000000192 0.000000787 0.000000253 29 6 0.000000173 0.000001019 0.000000365 30 6 0.000000225 0.000000978 0.000000417 31 6 0.000000255 0.000000676 0.000000413 32 1 0.000000285 -0.000000439 0.000000650 33 1 0.000000360 0.000000306 0.000000742 34 1 -0.000000026 0.000000016 -0.000000199 35 1 0.000000040 0.000000440 0.000000067 36 1 -0.000000190 -0.000000375 -0.000000283 37 1 -0.000000195 -0.000000833 -0.000000340 38 1 -0.000000298 -0.000001242 -0.000000508 39 1 -0.000000333 -0.000000824 -0.000000657 40 1 -0.000000228 -0.000000403 -0.000000445 41 1 0.000000047 0.000000420 0.000000023 42 1 0.000000243 0.000001194 0.000000416 43 1 0.000000299 0.000001111 0.000000532 44 1 0.000000220 0.000000231 0.000000482 45 1 0.000000165 -0.000000107 0.000000248 46 1 -0.000000174 0.000000397 -0.000000383 47 1 -0.000000153 0.000000572 -0.000000389 48 1 -0.000000075 0.000000711 -0.000000210 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001512 RMS 0.000000480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000113 RMS 0.000000028 Search for a local minimum. Step number 201 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 201 DE= -1.96D-11 DEPred=-1.23D-11 R= 1.59D+00 Trust test= 1.59D+00 RLast= 7.49D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00208 0.00314 0.00342 0.00420 0.00693 Eigenvalues --- 0.00849 0.00956 0.01331 0.01483 0.01655 Eigenvalues --- 0.01805 0.01915 0.02037 0.02072 0.02078 Eigenvalues --- 0.02139 0.02150 0.02169 0.02184 0.02194 Eigenvalues --- 0.02203 0.02211 0.02219 0.02236 0.02242 Eigenvalues --- 0.02261 0.02269 0.02286 0.02295 0.02405 Eigenvalues --- 0.02449 0.02500 0.03199 0.04546 0.04780 Eigenvalues --- 0.04888 0.05064 0.05448 0.05546 0.05598 Eigenvalues --- 0.05845 0.05929 0.06537 0.06701 0.07449 Eigenvalues --- 0.07472 0.08510 0.08659 0.09840 0.12720 Eigenvalues --- 0.14921 0.15364 0.15819 0.15903 0.15961 Eigenvalues --- 0.15993 0.16001 0.16002 0.16010 0.16019 Eigenvalues --- 0.16028 0.16098 0.16137 0.16943 0.18126 Eigenvalues --- 0.19091 0.19489 0.20764 0.21668 0.22109 Eigenvalues --- 0.22191 0.22859 0.23070 0.23505 0.23795 Eigenvalues --- 0.24234 0.24562 0.24804 0.24900 0.25010 Eigenvalues --- 0.25114 0.25378 0.25755 0.26233 0.26706 Eigenvalues --- 0.27493 0.28591 0.29548 0.29970 0.30756 Eigenvalues --- 0.32719 0.33564 0.34462 0.34500 0.34552 Eigenvalues --- 0.34685 0.34731 0.34786 0.35066 0.35349 Eigenvalues --- 0.35419 0.35446 0.35482 0.35496 0.35556 Eigenvalues --- 0.35679 0.35915 0.35996 0.36440 0.37006 Eigenvalues --- 0.39749 0.40964 0.41539 0.42242 0.42531 Eigenvalues --- 0.42975 0.44035 0.45490 0.45689 0.46795 Eigenvalues --- 0.46915 0.46964 0.47452 0.47718 0.47839 Eigenvalues --- 0.48076 0.48761 0.49269 0.51544 0.51823 Eigenvalues --- 0.52971 0.54203 0.54352 0.56791 0.59576 Eigenvalues --- 0.62415 0.68012 1.26607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 201 200 199 198 197 196 195 194 193 192 RFO step: Lambda=-1.19970661D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08477192D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001175 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 -0.00000 0.00000 -0.00000 -0.00000 3.27903 R2 3.23777 0.00000 0.00000 0.00000 0.00000 3.23777 R3 2.55707 -0.00000 0.00000 -0.00000 -0.00000 2.55707 R4 2.53667 0.00000 0.00000 -0.00000 -0.00000 2.53667 R5 2.64916 -0.00000 0.00000 -0.00000 -0.00000 2.64916 R6 1.84578 -0.00000 0.00000 -0.00000 -0.00000 1.84578 R7 2.54818 -0.00000 0.00000 -0.00000 -0.00000 2.54818 R8 2.54156 0.00000 0.00000 -0.00000 -0.00000 2.54156 R9 2.72919 0.00000 0.00000 0.00000 0.00000 2.72919 R10 2.49586 0.00000 0.00000 0.00000 0.00000 2.49586 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49618 0.00000 0.00000 0.00000 0.00000 2.49618 R13 2.46433 -0.00000 0.00000 0.00000 0.00000 2.46433 R14 2.60306 -0.00000 0.00000 -0.00000 -0.00000 2.60306 R15 2.19649 0.00000 0.00000 0.00000 0.00000 2.19649 R16 2.04433 0.00000 0.00000 0.00000 0.00000 2.04433 R17 2.04313 0.00000 0.00000 -0.00000 -0.00000 2.04313 R18 2.93360 0.00000 0.00000 0.00000 0.00000 2.93360 R19 2.06229 0.00000 0.00000 -0.00000 -0.00000 2.06229 R20 2.06255 -0.00000 0.00000 -0.00000 -0.00000 2.06255 R21 2.95554 -0.00000 0.00000 -0.00000 -0.00000 2.95554 R22 2.87914 -0.00000 0.00000 -0.00000 -0.00000 2.87914 R23 2.89676 0.00000 0.00000 0.00000 0.00000 2.89676 R24 2.84058 -0.00000 0.00000 0.00000 0.00000 2.84058 R25 2.06661 -0.00000 0.00000 -0.00000 -0.00000 2.06661 R26 2.06442 -0.00000 0.00000 0.00000 0.00000 2.06442 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06500 -0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59094 0.00000 0.00000 0.00000 0.00000 2.59095 R30 2.04201 0.00000 0.00000 0.00000 0.00000 2.04201 R31 2.77577 0.00000 0.00000 0.00000 0.00000 2.77577 R32 2.70034 -0.00000 0.00000 -0.00000 -0.00000 2.70034 R33 2.64985 0.00000 0.00000 0.00000 0.00000 2.64985 R34 2.64868 0.00000 0.00000 -0.00000 -0.00000 2.64868 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05052 -0.00000 0.00000 -0.00000 -0.00000 2.05052 R37 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64725 -0.00000 0.00000 -0.00000 -0.00000 2.64725 R40 2.61851 0.00000 0.00000 0.00000 0.00000 2.61851 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 2.63625 -0.00000 0.00000 0.00000 0.00000 2.63625 R44 2.63798 -0.00000 0.00000 -0.00000 -0.00000 2.63798 R45 2.61936 -0.00000 0.00000 -0.00000 -0.00000 2.61936 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61876 0.00000 0.00000 0.00000 0.00000 2.61876 R48 2.62818 0.00000 0.00000 -0.00000 -0.00000 2.62818 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61715 0.00000 0.00000 0.00000 0.00000 2.61715 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56465 -0.00000 0.00000 -0.00000 -0.00000 1.56465 A2 1.85758 0.00000 0.00000 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D103 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D104 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D105 -0.01260 0.00000 0.00000 -0.00000 -0.00000 -0.01260 D106 3.12606 0.00000 0.00000 0.00000 0.00000 3.12607 D107 -3.13848 0.00000 0.00000 -0.00000 -0.00000 -3.13848 D108 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D109 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D110 -0.00037 0.00000 0.00000 -0.00000 -0.00000 -0.00037 D111 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D112 -3.14090 -0.00000 0.00000 -0.00000 -0.00000 -3.14090 D113 -3.14117 -0.00000 0.00000 -0.00000 -0.00000 -3.14117 D114 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D115 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D116 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D117 0.00007 -0.00000 0.00000 -0.00000 -0.00000 0.00007 D118 -3.14079 -0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D120 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D121 3.13842 -0.00000 0.00000 0.00000 0.00000 3.13842 D122 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D123 -0.00389 -0.00000 0.00000 0.00000 0.00000 -0.00389 D124 3.14058 -0.00000 0.00000 -0.00000 -0.00000 3.14058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000067 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-3.577043D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963930 7.975234 6.692538 2 9 0 -2.001261 10.812197 2.800646 3 9 0 2.380787 9.369808 -0.041612 4 8 0 1.081694 8.427956 4.472777 5 7 0 1.113063 11.199951 5.092889 6 7 0 2.115475 10.928004 5.952831 7 7 0 2.702498 12.609288 4.559574 8 7 0 -0.488441 7.381190 6.490049 9 7 0 3.763521 4.213867 11.973991 10 6 0 3.041955 11.797871 5.593179 11 6 0 1.480434 12.199211 4.271079 12 6 0 -0.110828 10.433501 5.113687 13 6 0 -0.055747 9.193711 4.181044 14 6 0 -1.351872 8.340595 4.376923 15 6 0 -1.362353 7.116078 3.454841 16 6 0 -1.474214 7.892842 5.806631 17 6 0 -2.183561 7.277737 8.049043 18 6 0 -0.863940 7.032998 7.768804 19 6 0 2.979740 4.694533 11.262892 20 6 0 0.123598 6.439556 8.679949 21 6 0 -0.114777 6.363644 10.059694 22 6 0 0.815689 5.790155 10.909669 23 6 0 2.015253 5.284744 10.389202 24 6 0 2.268881 5.362442 9.013684 25 6 0 1.328767 5.935272 8.172203 26 6 0 0.065413 9.648017 2.731832 27 6 0 1.181925 9.294127 1.974003 28 6 0 1.294464 9.726220 0.661786 29 6 0 0.328216 10.510799 0.052514 30 6 0 -0.790363 10.871020 0.796338 31 6 0 -0.900857 10.438657 2.107409 32 1 0 3.995476 11.851799 6.101318 33 1 0 0.834200 12.593225 3.499016 34 1 0 0.907116 7.988422 5.327388 35 1 0 -2.211777 8.973385 4.140056 36 1 0 -2.733604 7.070140 8.955698 37 1 0 -1.028483 6.771442 10.479520 38 1 0 0.624274 5.738261 11.976020 39 1 0 3.197564 4.971637 8.611802 40 1 0 1.519913 5.989508 7.106331 41 1 0 1.956951 8.682328 2.418510 42 1 0 0.450733 10.829925 -0.976326 43 1 0 -1.578965 11.482783 0.372261 44 1 0 -0.940220 11.085499 4.834443 45 1 0 -0.254945 10.108842 6.145722 46 1 0 -0.479324 6.499206 3.636942 47 1 0 -2.254903 6.511471 3.634828 48 1 0 -1.362594 7.423915 2.406346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911406 0.000000 3 F 8.709742 5.418604 0.000000 4 O 4.636741 4.240901 4.791079 0.000000 5 N 5.438709 3.886354 5.596396 2.840683 0.000000 6 N 5.921687 5.186251 6.199331 3.083748 1.348438 7 N 7.624460 5.333734 5.636368 4.485318 2.190196 8 N 2.553808 5.260429 7.406055 2.762323 4.370332 9 N 9.343459 12.685461 13.148019 9.012156 10.157749 10 C 7.203596 5.848403 6.171183 4.056384 2.080486 11 C 6.592254 4.025939 5.235978 3.797637 1.344936 12 C 4.083630 3.011197 5.823804 2.419728 1.444226 13 C 4.031106 2.882710 4.878374 1.401878 2.494510 14 C 2.845048 3.002527 5.874987 2.437019 3.842451 15 C 3.712935 3.807554 5.596032 2.954756 5.048654 16 C 1.735187 4.223311 7.158520 2.932265 4.259155 17 C 1.713355 6.330190 9.522013 4.977406 5.915264 18 C 2.540889 6.344953 8.774482 4.073720 5.332219 19 C 8.184030 11.569174 12.247806 7.977887 9.158268 20 C 3.980067 7.628972 9.473484 4.750997 6.042136 21 C 4.696024 8.720219 10.830569 6.075077 7.040356 22 C 6.069949 9.945469 11.627295 6.961489 7.949166 23 C 6.759906 10.211332 11.208177 6.764274 7.990904 24 C 6.292592 9.302461 9.903024 5.605946 7.126364 25 C 4.977761 7.982926 8.964905 4.467692 6.102913 26 C 5.259497 2.373014 3.623582 2.356324 3.013413 27 C 6.418113 3.622230 2.346423 2.646539 3.655729 28 C 7.587479 4.076257 1.342347 4.031676 4.673271 29 C 7.833086 3.615181 2.350270 4.944157 5.147455 30 C 6.919187 2.342432 3.607214 4.794723 4.710794 31 C 5.598940 1.353145 4.065700 3.683530 3.680833 32 H 7.988156 6.923588 6.819317 4.781733 3.122521 33 H 6.778659 3.420471 5.031739 4.284733 2.135278 34 H 4.104730 4.776692 5.736383 0.976743 3.226658 35 H 2.842042 2.284636 6.223756 3.354870 4.113399 36 H 2.448293 7.240440 10.601748 6.041253 6.839114 37 H 4.419989 8.731500 11.360847 6.578590 7.294773 38 H 6.767158 10.808595 12.676629 7.983880 8.800367 39 H 7.118229 9.742148 9.741283 5.792631 7.451160 40 H 4.921299 7.361787 7.953654 3.615753 5.600731 41 H 6.556094 4.511077 2.589298 2.247397 3.768670 42 H 8.866829 4.503122 2.594368 5.988346 6.116451 43 H 7.359819 2.554423 4.507282 5.764140 5.441631 44 H 4.149900 2.310158 6.143988 3.358791 2.072647 45 H 3.491403 3.838471 6.765822 2.722265 2.042161 46 H 4.205781 4.649470 5.472874 2.618296 5.172280 47 H 3.463368 4.388215 6.570839 3.938014 5.954073 48 H 4.608652 3.470420 4.877694 3.354517 5.254031 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432704 6.421980 0.000000 9 N 9.167882 11.250887 7.627893 0.000000 10 C 1.320751 1.357191 5.724957 9.937431 0.000000 11 C 2.201712 1.320922 5.658058 11.327536 2.085035 12 C 2.430045 3.599430 3.369504 10.037838 3.468639 13 C 3.295634 4.406514 2.967146 10.005782 4.286203 14 C 4.604418 5.890078 2.476140 10.045526 5.721691 15 C 5.732889 6.922341 3.169621 10.357284 6.774187 16 C 4.703132 6.422222 1.304069 8.888479 5.974160 17 C 6.016666 8.029658 2.305341 7.756307 7.332728 18 C 5.229316 7.356198 1.377481 6.858899 6.534017 19 C 8.234067 10.375677 6.482781 1.162331 9.088835 20 C 5.617020 7.854541 2.461083 5.390125 6.837872 21 C 6.532513 8.786150 3.730602 4.829831 7.710093 22 C 7.256526 9.507067 4.874955 3.508159 8.325501 23 C 7.178984 9.386469 5.085958 2.591288 8.153329 24 C 6.353569 8.517271 4.248165 3.509500 7.328864 25 C 5.520135 7.712374 2.867502 4.831652 6.629965 26 C 4.026903 4.366232 4.423737 11.341230 4.654995 27 C 4.401379 4.470751 5.181131 11.509711 4.777748 28 C 5.487576 5.048504 6.530433 12.823738 5.627086 29 C 6.179166 5.509488 7.204390 13.913098 6.302373 30 C 5.919169 5.420665 6.684939 13.783885 6.209300 31 C 4.911719 4.869181 5.359638 12.563991 5.435423 32 H 2.099964 2.150013 6.343734 9.637432 1.081812 33 H 3.230455 2.148390 6.153126 12.272725 3.145201 34 H 3.239205 5.016507 1.915226 8.159881 4.374938 35 H 5.082500 6.127470 3.320759 10.942018 6.139299 36 H 6.885775 8.919600 3.349169 7.712394 8.186272 37 H 6.903072 9.112981 4.071771 5.633643 8.106157 38 H 8.089247 10.321516 5.833801 3.489793 9.127141 39 H 6.612061 8.660217 4.888192 3.492684 7.465505 40 H 5.106270 7.190686 2.519934 5.646308 6.192198 41 H 4.190419 4.534425 4.924463 10.702246 4.578468 42 H 7.127005 6.235605 8.277836 14.915010 7.128096 43 H 6.715611 6.093729 7.445779 14.696239 6.979267 44 H 3.257740 3.958141 4.082529 10.968941 4.115929 45 H 2.515377 4.185040 2.759196 9.212357 3.745353 46 H 5.631214 6.950421 2.986335 9.629688 6.655984 47 H 6.631674 7.912923 3.468298 10.537650 7.735494 48 H 6.078911 6.931772 4.176434 11.319069 6.977639 11 12 13 14 15 11 C 0.000000 12 C 2.521871 0.000000 13 C 3.376535 1.552397 0.000000 14 C 4.787700 2.542295 1.564006 0.000000 15 C 5.880980 3.914509 2.559521 1.532902 0.000000 16 C 5.443590 2.965457 2.519294 1.503169 2.479273 17 C 7.205469 4.782404 4.812480 3.912269 4.669820 18 C 6.664828 4.379526 4.265428 3.667799 4.343455 19 C 10.365981 8.961031 8.922408 8.914775 9.256529 20 C 7.379212 5.359550 5.278037 4.930212 5.474257 21 C 8.372969 6.405211 6.524668 6.142689 6.763630 22 C 9.251419 7.484149 7.590651 7.340289 7.878858 23 C 9.248098 7.672090 7.623011 7.538121 7.927634 24 C 8.357953 6.825586 6.590670 6.593846 6.867448 25 C 7.380969 5.626812 5.335134 5.232166 5.557872 26 C 3.298508 2.514215 1.523577 2.534634 2.995325 27 C 3.715533 3.581480 2.532380 3.619858 3.661984 28 C 4.379186 4.721707 3.806811 4.767105 4.655392 29 C 4.687711 5.080768 4.350507 5.121815 5.094898 30 C 4.358261 4.392346 3.848281 4.420286 4.636206 31 C 3.667637 3.108357 2.562043 3.123455 3.614980 32 H 3.129842 4.455190 5.212034 6.625422 7.624777 33 H 1.081178 2.857385 3.579646 4.861532 5.901351 34 H 4.378953 2.657120 1.921960 2.475972 3.068861 35 H 4.904645 2.737496 2.167646 1.093602 2.154212 36 H 8.124724 5.740400 5.871779 4.948578 5.669380 37 H 8.619750 6.560864 6.817947 6.309399 7.041049 38 H 10.091729 8.347290 8.553608 8.271854 8.857514 39 H 8.603967 7.281086 6.931202 7.069756 7.210112 40 H 6.826465 5.136050 4.615942 4.606998 4.786439 41 H 4.003442 3.821818 2.723783 3.860113 3.813778 42 H 5.520008 6.128684 5.434352 6.172796 6.059305 43 H 5.007392 5.073218 4.697539 5.095315 5.349517 44 H 2.723471 1.091316 2.188170 2.813055 4.223483 45 H 3.300828 1.091452 2.176489 2.731043 4.174186 46 H 6.060763 4.218441 2.781334 2.167862 1.092443 47 H 6.834321 4.708121 3.511275 2.170684 1.092973 48 H 5.862038 4.237242 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735482 6.607681 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719646 3.026244 2.501491 3.716134 1.402242 22 C 5.975445 4.403587 3.772379 2.451177 2.423296 23 C 6.322857 5.203691 4.267626 1.428957 2.798839 24 C 5.540657 4.941976 3.762320 2.451604 2.423591 25 C 4.157489 3.762158 2.485095 3.717191 1.401621 26 C 3.860761 6.240901 5.750922 10.286364 6.758528 27 C 4.869057 7.231766 6.548129 10.520070 7.364669 28 C 6.123421 8.524277 7.900751 11.855019 8.744371 29 C 6.573608 8.983663 8.547367 12.904732 9.541987 30 C 5.868580 8.213064 7.959342 12.724443 9.089803 31 C 4.527047 6.851260 6.606911 11.483765 7.761481 32 H 6.758527 7.930711 7.043811 8.882568 7.136747 33 H 5.722540 7.619977 7.213245 11.281421 8.075560 34 H 2.430955 4.179087 3.163857 7.097583 3.775255 35 H 2.118737 4.261010 4.330079 9.797715 5.699552 36 H 3.489918 1.080586 2.214891 6.603708 2.938924 37 H 4.826190 2.738203 2.728272 4.581820 2.162382 38 H 6.863470 5.067057 4.646696 2.673227 3.406842 39 H 6.182874 5.881437 4.632027 2.674419 3.407154 40 H 3.778452 4.032860 2.685237 4.591847 2.151397 41 H 4.886261 7.128789 6.269240 9.755599 6.899046 42 H 7.638087 10.050614 9.624049 13.922549 10.612540 43 H 6.513910 8.773878 8.661449 13.618663 9.866638 44 H 3.379846 5.136011 5.003905 9.876006 6.124085 45 H 2.551912 3.918846 3.530735 8.121783 4.475406 46 H 2.763979 4.793451 4.183915 8.566043 5.079271 47 H 2.689683 4.480798 4.392782 9.428156 5.578144 48 H 3.434282 5.703980 5.399762 10.234443 6.521949 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426821 1.400862 0.000000 25 C 2.414528 2.788911 2.410298 1.385655 0.000000 26 C 8.032255 9.073203 9.026369 7.917265 6.706576 27 C 8.697561 9.605106 9.358695 8.136137 7.051323 28 C 10.080355 10.988218 10.717689 9.473449 8.413015 29 C 10.841531 11.849047 11.704908 10.515433 9.373681 30 C 10.323886 11.431276 11.449935 10.355105 9.124457 31 C 8.970088 10.101231 10.181091 9.138481 7.876130 32 H 7.917245 8.365094 8.089094 7.319478 6.812135 33 H 9.096743 10.059815 10.113528 9.206199 8.149332 34 H 5.106749 6.000216 5.844639 4.726410 3.533580 35 H 6.800756 8.070078 8.397957 7.541052 6.166344 36 H 2.928515 4.248982 5.272022 5.286251 4.290064 37 H 1.085087 2.132821 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158354 3.409018 3.873519 39 H 3.873716 3.409324 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394009 2.142933 1.084233 41 H 8.249609 9.042507 8.664809 7.390215 6.406709 42 H 11.918943 12.915469 12.742527 11.532534 10.412692 43 H 11.054221 12.213818 12.315568 11.266707 10.003443 44 H 7.090876 8.248167 8.557975 7.779317 6.543225 45 H 5.418979 6.518627 6.814165 6.092882 4.902393 46 H 6.434517 7.421076 7.300058 6.144446 4.914856 47 H 6.773544 7.929196 8.084595 7.121586 5.810548 48 H 7.826555 8.928639 8.928153 7.816278 6.534875 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395957 2.380279 2.723385 2.395500 1.384939 32 H 5.626321 5.611817 6.434443 7.199660 7.211727 33 H 3.139086 3.651113 4.059734 4.058435 3.593003 34 H 3.193686 3.609096 4.993778 5.875526 5.632160 35 H 2.761126 4.038797 4.995883 5.052050 4.099011 36 H 7.294961 8.307921 9.595263 10.023950 9.208585 37 H 8.336544 9.142957 10.512597 11.160013 10.517950 38 H 10.052538 10.629934 12.015192 12.846585 12.382718 39 H 8.139591 8.173561 9.456775 10.591359 10.572974 40 H 5.885278 6.113553 7.452919 8.462774 8.305574 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411440 3.870182 3.380227 2.164331 1.084430 44 H 2.738362 3.986807 4.924684 4.980567 4.046573 45 H 3.459715 4.486824 5.711446 6.134234 5.429871 46 H 3.321291 3.651945 4.734078 5.439957 5.222886 47 H 4.004646 4.723696 5.636630 5.958196 5.404403 48 H 2.663038 3.187349 3.924800 4.234172 3.847350 31 32 33 34 35 31 C 0.000000 32 H 6.474748 0.000000 33 H 3.096636 4.161173 0.000000 34 H 4.431781 5.006258 4.955046 0.000000 35 H 2.827930 7.117711 4.774113 3.479570 0.000000 36 H 7.848881 8.734544 8.544535 5.221372 5.204330 37 H 9.140952 8.379669 9.278480 5.636670 6.814510 38 H 11.036721 9.124279 10.903862 7.024779 8.939326 39 H 9.433583 7.367213 9.477061 5.013434 8.079076 40 H 7.116479 6.442431 7.555925 2.745144 5.623862 41 H 3.368759 5.269175 4.209891 3.169421 4.519594 42 H 3.389588 7.981383 4.825449 6.929591 6.059130 43 H 2.135596 8.002042 4.102810 6.553201 4.570975 44 H 2.802975 5.152988 2.684244 3.639716 2.561261 45 H 4.102920 4.594121 3.789914 2.552692 3.023434 46 H 4.246932 7.399138 6.235499 2.645296 3.062039 47 H 4.425973 8.583118 6.822664 3.878725 2.513590 48 H 3.064511 7.871969 5.722027 3.742024 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306229 0.000000 38 H 4.708672 2.457352 0.000000 39 H 6.300852 4.958543 4.304358 0.000000 40 H 4.762387 4.299319 4.957738 2.473261 0.000000 41 H 8.205808 8.805918 10.089081 7.325655 5.423832 42 H 11.086978 12.243193 13.918276 11.567057 9.481673 43 H 9.720082 11.164966 13.133964 11.536910 9.226419 44 H 6.026946 7.105335 9.057744 8.292709 6.097775 45 H 4.824254 5.524347 7.339440 6.662750 4.587134 46 H 5.804904 6.869976 8.446134 6.371986 4.036508 47 H 5.371492 6.958556 8.857934 7.541270 5.154902 48 H 6.700660 8.106386 9.918051 8.081856 5.697037 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953017 2.522812 0.000000 44 H 4.472758 5.980393 4.525141 0.000000 45 H 4.562843 7.193157 6.080592 1.772827 0.000000 46 H 3.490850 6.395496 6.058333 4.762407 4.401567 47 H 4.892011 6.872572 5.984578 4.908075 4.821359 48 H 3.550089 5.131425 4.545187 4.413757 4.734834 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305668 0.0724291 0.0656209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9869752112 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= -0.000013 -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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1090. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2361 1275. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1090. Iteration 1 A^-1*A deviation from orthogonality is 3.47D-15 for 3047 2475. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 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 -0.000000040 0.000000030 -0.000000074 2 9 0.000000205 0.000000696 0.000000404 3 9 0.000000109 0.000000856 0.000000176 4 8 0.000000018 0.000000127 -0.000000081 5 7 0.000000130 0.000000011 0.000000517 6 7 0.000000247 -0.000000285 0.000000478 7 7 0.000000332 -0.000000043 0.000000810 8 7 -0.000000081 -0.000000151 -0.000000230 9 7 -0.000000448 -0.000001488 -0.000000805 10 6 0.000000284 -0.000000223 0.000000571 11 6 0.000000378 0.000000123 0.000000703 12 6 0.000000223 0.000000083 0.000000324 13 6 0.000000092 0.000000320 0.000000134 14 6 0.000000013 0.000000301 -0.000000060 15 6 -0.000000115 0.000000525 -0.000000258 16 6 -0.000000118 0.000000112 -0.000000170 17 6 -0.000000104 -0.000000242 -0.000000307 18 6 -0.000000199 -0.000000351 -0.000000148 19 6 -0.000000203 -0.000001412 -0.000000540 20 6 -0.000000210 -0.000000572 -0.000000388 21 6 -0.000000233 -0.000000792 -0.000000489 22 6 -0.000000351 -0.000001006 -0.000000482 23 6 -0.000000388 -0.000001026 -0.000000608 24 6 -0.000000311 -0.000000821 -0.000000709 25 6 -0.000000288 -0.000000579 -0.000000469 26 6 0.000000133 0.000000520 0.000000208 27 6 0.000000121 0.000000563 0.000000132 28 6 0.000000110 0.000000827 0.000000221 29 6 0.000000235 0.000001002 0.000000377 30 6 0.000000249 0.000000957 0.000000429 31 6 0.000000152 0.000000759 0.000000309 32 1 0.000000274 -0.000000437 0.000000647 33 1 0.000000358 0.000000332 0.000000775 34 1 -0.000000059 -0.000000054 -0.000000027 35 1 0.000000050 0.000000479 0.000000063 36 1 -0.000000125 -0.000000390 -0.000000313 37 1 -0.000000166 -0.000000806 -0.000000333 38 1 -0.000000268 -0.000001231 -0.000000493 39 1 -0.000000310 -0.000000862 -0.000000629 40 1 -0.000000231 -0.000000427 -0.000000466 41 1 0.000000033 0.000000430 0.000000052 42 1 0.000000249 0.000001187 0.000000440 43 1 0.000000290 0.000001110 0.000000538 44 1 0.000000222 0.000000226 0.000000459 45 1 0.000000116 -0.000000069 0.000000318 46 1 -0.000000149 0.000000414 -0.000000383 47 1 -0.000000159 0.000000558 -0.000000398 48 1 -0.000000068 0.000000719 -0.000000223 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001488 RMS 0.000000479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000206 RMS 0.000000032 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= 6.50D-11 DEPred=-3.58D-12 R=-1.82D+01 Trust test=-1.82D+01 RLast= 3.94D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00208 0.00314 0.00342 0.00420 0.00693 Eigenvalues --- 0.00849 0.00956 0.01331 0.01483 0.01655 Eigenvalues --- 0.01805 0.01915 0.02037 0.02072 0.02078 Eigenvalues --- 0.02139 0.02150 0.02169 0.02184 0.02194 Eigenvalues --- 0.02203 0.02211 0.02219 0.02236 0.02242 Eigenvalues --- 0.02261 0.02269 0.02286 0.02295 0.02405 Eigenvalues --- 0.02449 0.02500 0.03199 0.04546 0.04780 Eigenvalues --- 0.04888 0.05064 0.05448 0.05546 0.05598 Eigenvalues --- 0.05845 0.05929 0.06537 0.06701 0.07449 Eigenvalues --- 0.07472 0.08510 0.08659 0.09840 0.12720 Eigenvalues --- 0.14921 0.15364 0.15819 0.15903 0.15961 Eigenvalues --- 0.15993 0.16001 0.16002 0.16010 0.16019 Eigenvalues --- 0.16028 0.16098 0.16137 0.16943 0.18126 Eigenvalues --- 0.19091 0.19489 0.20764 0.21668 0.22109 Eigenvalues --- 0.22191 0.22859 0.23070 0.23505 0.23795 Eigenvalues --- 0.24234 0.24562 0.24804 0.24900 0.25010 Eigenvalues --- 0.25114 0.25378 0.25755 0.26233 0.26706 Eigenvalues --- 0.27493 0.28591 0.29548 0.29970 0.30756 Eigenvalues --- 0.32719 0.33564 0.34462 0.34500 0.34552 Eigenvalues --- 0.34685 0.34731 0.34786 0.35066 0.35349 Eigenvalues --- 0.35419 0.35446 0.35482 0.35496 0.35556 Eigenvalues --- 0.35679 0.35915 0.35996 0.36440 0.37006 Eigenvalues --- 0.39749 0.40964 0.41539 0.42242 0.42531 Eigenvalues --- 0.42975 0.44035 0.45490 0.45689 0.46795 Eigenvalues --- 0.46915 0.46964 0.47452 0.47718 0.47839 Eigenvalues --- 0.48076 0.48761 0.49269 0.51544 0.51823 Eigenvalues --- 0.52971 0.54203 0.54352 0.56791 0.59576 Eigenvalues --- 0.62415 0.68012 1.26607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 202 201 200 199 198 197 196 195 194 193 RFO step: Lambda=-2.15186634D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08477189D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001839 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 0.00000 0.00000 0.00000 0.00000 3.27903 R2 3.23777 -0.00000 0.00000 -0.00000 -0.00000 3.23777 R3 2.55707 0.00000 0.00000 0.00000 0.00000 2.55707 R4 2.53667 -0.00000 0.00000 0.00000 0.00000 2.53667 R5 2.64916 0.00000 0.00000 -0.00000 -0.00000 2.64916 R6 1.84578 0.00000 0.00000 0.00000 0.00000 1.84578 R7 2.54818 0.00000 0.00000 0.00000 0.00000 2.54818 R8 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R9 2.72919 -0.00000 0.00000 -0.00000 -0.00000 2.72919 R10 2.49586 0.00000 0.00000 -0.00000 -0.00000 2.49586 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49618 -0.00000 0.00000 -0.00000 -0.00000 2.49618 R13 2.46433 0.00000 0.00000 -0.00000 -0.00000 2.46433 R14 2.60306 0.00000 0.00000 0.00000 0.00000 2.60306 R15 2.19649 -0.00000 0.00000 -0.00000 -0.00000 2.19649 R16 2.04433 -0.00000 0.00000 -0.00000 -0.00000 2.04433 R17 2.04313 -0.00000 0.00000 0.00000 0.00000 2.04313 R18 2.93360 0.00000 0.00000 -0.00000 -0.00000 2.93360 R19 2.06229 0.00000 0.00000 0.00000 0.00000 2.06229 R20 2.06255 0.00000 0.00000 0.00000 0.00000 2.06255 R21 2.95554 0.00000 0.00000 0.00000 0.00000 2.95554 R22 2.87914 0.00000 0.00000 0.00000 0.00000 2.87914 R23 2.89676 -0.00000 0.00000 -0.00000 -0.00000 2.89676 R24 2.84058 0.00000 0.00000 -0.00000 -0.00000 2.84058 R25 2.06661 0.00000 0.00000 -0.00000 -0.00000 2.06661 R26 2.06442 0.00000 0.00000 -0.00000 -0.00000 2.06442 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59095 -0.00000 0.00000 -0.00000 -0.00000 2.59094 R30 2.04201 -0.00000 0.00000 0.00000 0.00000 2.04201 R31 2.77577 -0.00000 0.00000 -0.00000 -0.00000 2.77577 R32 2.70034 0.00000 0.00000 0.00000 0.00000 2.70034 R33 2.64985 -0.00000 0.00000 -0.00000 -0.00000 2.64985 R34 2.64868 -0.00000 0.00000 0.00000 0.00000 2.64868 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05052 -0.00000 0.00000 0.00000 0.00000 2.05052 R37 2.64918 0.00000 0.00000 -0.00000 -0.00000 2.64918 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64725 0.00000 0.00000 0.00000 0.00000 2.64725 R40 2.61851 0.00000 0.00000 -0.00000 -0.00000 2.61851 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 2.63625 0.00000 0.00000 -0.00000 -0.00000 2.63625 R44 2.63798 0.00000 0.00000 0.00000 0.00000 2.63798 R45 2.61936 -0.00000 0.00000 0.00000 0.00000 2.61936 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61876 -0.00000 0.00000 -0.00000 -0.00000 2.61876 R48 2.62818 -0.00000 0.00000 0.00000 0.00000 2.62818 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61715 -0.00000 0.00000 -0.00000 -0.00000 2.61715 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56465 0.00000 0.00000 -0.00000 -0.00000 1.56465 A2 1.85758 -0.00000 0.00000 0.00000 0.00000 1.85758 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.11036 0.00000 0.00000 0.00000 0.00000 2.11036 A5 2.25826 -0.00000 0.00000 -0.00000 -0.00000 2.25826 A6 1.78747 -0.00000 0.00000 -0.00000 -0.00000 1.78747 A7 1.78454 0.00000 0.00000 -0.00000 -0.00000 1.78454 A8 1.96018 0.00000 0.00000 -0.00000 -0.00000 1.96018 A9 2.01053 0.00000 0.00000 0.00000 0.00000 2.01053 A10 2.12142 -0.00000 0.00000 -0.00000 -0.00000 2.12142 A11 2.15121 -0.00000 0.00000 -0.00000 -0.00000 2.15121 A12 1.92827 0.00000 0.00000 0.00000 0.00000 1.92827 A13 2.14580 -0.00000 0.00000 -0.00000 -0.00000 2.14580 A14 2.20906 -0.00000 0.00000 -0.00000 -0.00000 2.20906 A15 1.96613 0.00000 0.00000 0.00000 0.00000 1.96613 A16 1.90001 -0.00000 0.00000 -0.00000 -0.00000 1.90001 A17 1.85811 -0.00000 0.00000 0.00000 0.00000 1.85811 A18 1.92877 -0.00000 0.00000 -0.00000 -0.00000 1.92877 A19 1.91261 -0.00000 0.00000 0.00000 0.00000 1.91261 A20 1.89580 0.00000 0.00000 -0.00000 -0.00000 1.89580 A21 1.91772 0.00000 0.00000 0.00000 0.00000 1.91772 A22 1.92664 0.00000 0.00000 -0.00000 -0.00000 1.92664 A23 1.87161 -0.00000 0.00000 -0.00000 -0.00000 1.87161 A24 1.90814 -0.00000 0.00000 -0.00000 -0.00000 1.90814 A25 1.91361 0.00000 0.00000 -0.00000 -0.00000 1.91361 A26 1.92589 0.00000 0.00000 0.00000 0.00000 1.92589 A27 1.94557 0.00000 0.00000 -0.00000 -0.00000 1.94557 A28 1.92735 -0.00000 0.00000 -0.00000 -0.00000 1.92735 A29 1.88481 -0.00000 0.00000 -0.00000 -0.00000 1.88481 A30 1.91094 0.00000 0.00000 0.00000 0.00000 1.91094 A31 1.90346 -0.00000 0.00000 0.00000 0.00000 1.90346 A32 1.89059 -0.00000 0.00000 0.00000 0.00000 1.89059 A33 1.92333 -0.00000 0.00000 -0.00000 -0.00000 1.92333 A34 1.92668 0.00000 0.00000 0.00000 0.00000 1.92668 A35 1.93064 -0.00000 0.00000 -0.00000 -0.00000 1.93064 A36 1.89681 0.00000 0.00000 0.00000 0.00000 1.89681 A37 1.89567 0.00000 0.00000 -0.00000 -0.00000 1.89567 A38 1.88984 -0.00000 0.00000 0.00000 0.00000 1.88984 A39 1.98237 -0.00000 0.00000 -0.00000 -0.00000 1.98237 A40 2.14282 0.00000 0.00000 0.00000 0.00000 2.14282 A41 2.15772 -0.00000 0.00000 -0.00000 -0.00000 2.15772 A42 1.92753 0.00000 0.00000 0.00000 0.00000 1.92753 A43 2.10674 0.00000 0.00000 0.00000 0.00000 2.10675 A44 2.24865 -0.00000 0.00000 -0.00000 -0.00000 2.24865 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08828 -0.00000 0.00000 -0.00000 -0.00000 2.08828 A47 2.20485 0.00000 0.00000 0.00000 0.00000 2.20485 A48 2.11523 -0.00000 0.00000 -0.00000 -0.00000 2.11523 A49 2.09293 -0.00000 0.00000 -0.00000 -0.00000 2.09293 A50 2.07503 0.00000 0.00000 0.00000 0.00000 2.07503 A51 2.10856 0.00000 0.00000 -0.00000 -0.00000 2.10856 A52 2.09844 -0.00000 0.00000 -0.00000 -0.00000 2.09844 A53 2.07604 -0.00000 0.00000 0.00000 0.00000 2.07604 A54 2.09029 -0.00000 0.00000 -0.00000 -0.00000 2.09029 A55 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A56 2.09297 -0.00000 0.00000 -0.00000 -0.00000 2.09297 A57 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A58 2.09562 0.00000 0.00000 -0.00000 -0.00000 2.09562 A59 2.09378 -0.00000 0.00000 0.00000 0.00000 2.09378 A60 2.09023 -0.00000 0.00000 -0.00000 -0.00000 2.09023 A61 2.09301 -0.00000 0.00000 -0.00000 -0.00000 2.09301 A62 2.09994 0.00000 0.00000 0.00000 0.00000 2.09994 A63 2.10844 0.00000 0.00000 -0.00000 -0.00000 2.10844 A64 2.08255 0.00000 0.00000 -0.00000 -0.00000 2.08255 A65 2.09216 -0.00000 0.00000 0.00000 0.00000 2.09216 A66 2.09985 -0.00000 0.00000 -0.00000 -0.00000 2.09985 A67 2.14042 0.00000 0.00000 0.00000 0.00000 2.14042 A68 2.04281 -0.00000 0.00000 -0.00000 -0.00000 2.04281 A69 2.09460 -0.00000 0.00000 -0.00000 -0.00000 2.09460 A70 2.08652 -0.00000 0.00000 -0.00000 -0.00000 2.08652 A71 2.10207 0.00000 0.00000 0.00000 0.00000 2.10207 A72 2.07032 -0.00000 0.00000 -0.00000 -0.00000 2.07032 A73 2.07626 -0.00000 0.00000 -0.00000 -0.00000 2.07625 A74 2.13661 0.00000 0.00000 0.00000 0.00000 2.13661 A75 2.06268 0.00000 0.00000 -0.00000 -0.00000 2.06268 A76 2.10028 -0.00000 0.00000 -0.00000 -0.00000 2.10028 A77 2.12022 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-0.00386 D11 -3.13549 0.00000 0.00000 0.00000 0.00000 -3.13549 D12 -3.10744 -0.00000 0.00000 0.00000 0.00000 -3.10744 D13 0.04412 0.00000 0.00000 0.00000 0.00000 0.04412 D14 -1.56807 0.00000 0.00000 0.00001 0.00001 -1.56805 D15 2.56940 0.00000 0.00000 0.00001 0.00001 2.56941 D16 0.52869 0.00000 0.00000 0.00001 0.00001 0.52871 D17 1.53180 0.00000 0.00000 0.00001 0.00001 1.53181 D18 -0.61392 0.00000 0.00000 0.00001 0.00001 -0.61391 D19 -2.65463 0.00000 0.00000 0.00001 0.00001 -2.65462 D20 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D21 3.13317 -0.00000 0.00000 -0.00000 -0.00000 3.13317 D22 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D23 -3.13523 -0.00000 0.00000 0.00000 0.00000 -3.13523 D24 0.00303 0.00000 0.00000 0.00000 0.00000 0.00303 D25 3.13421 -0.00000 0.00000 -0.00000 -0.00000 3.13420 D26 -0.00791 -0.00000 0.00000 -0.00000 -0.00000 -0.00791 D27 -3.12469 -0.00000 0.00000 -0.00000 -0.00000 -3.12469 D28 0.01347 0.00000 0.00000 0.00000 0.00000 0.01347 D29 3.14091 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0.00000 0.00000 0.00106 D121 3.13842 -0.00000 0.00000 -0.00000 -0.00000 3.13842 D122 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D123 -0.00389 0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14058 0.00000 0.00000 0.00000 0.00000 3.14058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000107 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-7.837202D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963929 7.975234 6.692536 2 9 0 -2.001262 10.812191 2.800645 3 9 0 2.380797 9.369820 -0.041606 4 8 0 1.081695 8.427953 4.472777 5 7 0 1.113057 11.199951 5.092892 6 7 0 2.115476 10.927998 5.952823 7 7 0 2.702482 12.609300 4.559581 8 7 0 -0.488442 7.381183 6.490045 9 7 0 3.763520 4.213866 11.973991 10 6 0 3.041950 11.797873 5.593174 11 6 0 1.480417 12.199222 4.271090 12 6 0 -0.110830 10.433495 5.113690 13 6 0 -0.055746 9.193707 4.181044 14 6 0 -1.351870 8.340589 4.376919 15 6 0 -1.362347 7.116073 3.454837 16 6 0 -1.474214 7.892836 5.806628 17 6 0 -2.183560 7.277739 8.049043 18 6 0 -0.863940 7.032996 7.768802 19 6 0 2.979739 4.694532 11.262892 20 6 0 0.123598 6.439555 8.679947 21 6 0 -0.114763 6.363674 10.059696 22 6 0 0.815703 5.790186 10.909672 23 6 0 2.015252 5.284744 10.389202 24 6 0 2.268865 5.362410 9.013678 25 6 0 1.328753 5.935240 8.172197 26 6 0 0.065416 9.648017 2.731834 27 6 0 1.181930 9.294131 1.974006 28 6 0 1.294471 9.726228 0.661790 29 6 0 0.328222 10.510806 0.052518 30 6 0 -0.790360 10.871022 0.796339 31 6 0 -0.900855 10.438656 2.107410 32 1 0 3.995475 11.851800 6.101307 33 1 0 0.834176 12.593242 3.499037 34 1 0 0.907117 7.988417 5.327387 35 1 0 -2.211777 8.973378 4.140051 36 1 0 -2.733602 7.070144 8.955699 37 1 0 -1.028457 6.771498 10.479525 38 1 0 0.624300 5.738317 11.976026 39 1 0 3.197537 4.971580 8.611793 40 1 0 1.519887 5.989453 7.106322 41 1 0 1.956956 8.682334 2.418513 42 1 0 0.450740 10.829934 -0.976321 43 1 0 -1.578962 11.482783 0.372262 44 1 0 -0.940225 11.085491 4.834446 45 1 0 -0.254947 10.108835 6.145724 46 1 0 -0.479317 6.499203 3.636939 47 1 0 -2.254896 6.511463 3.634821 48 1 0 -1.362587 7.423911 2.406342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911402 0.000000 3 F 8.709744 5.418604 0.000000 4 O 4.636741 4.240901 4.791078 0.000000 5 N 5.438702 3.886353 5.596393 2.840686 0.000000 6 N 5.921685 5.186249 6.199314 3.083743 1.348438 7 N 7.624453 5.333729 5.636367 4.485326 2.190196 8 N 2.553808 5.260429 7.406056 2.762323 4.370334 9 N 9.343459 12.685459 13.148017 9.012154 10.157748 10 C 7.203593 5.848399 6.171168 4.056384 2.080486 11 C 6.592245 4.025935 5.235986 3.797647 1.344936 12 C 4.083623 3.011199 5.823803 2.419728 1.444225 13 C 4.031104 2.882711 4.878374 1.401878 2.494510 14 C 2.845049 3.002527 5.874988 2.437019 3.842451 15 C 3.712940 3.807555 5.596035 2.954754 5.048654 16 C 1.735187 4.223310 7.158521 2.932265 4.259155 17 C 1.713355 6.330187 9.522014 4.977405 5.915256 18 C 2.540889 6.344951 8.774482 4.073719 5.332216 19 C 8.184030 11.569172 12.247804 7.977886 9.158268 20 C 3.980067 7.628969 9.473483 4.750996 6.042132 21 C 4.696024 8.720207 10.830560 6.075066 7.040330 22 C 6.069950 9.945459 11.627286 6.961478 7.949145 23 C 6.759905 10.211330 11.208176 6.764272 7.990902 24 C 6.292590 9.302467 9.903032 5.605954 7.126384 25 C 4.977759 7.982933 8.964914 4.467702 6.102935 26 C 5.259496 2.373014 3.623582 2.356324 3.013412 27 C 6.418113 3.622230 2.346423 2.646539 3.655728 28 C 7.587480 4.076257 1.342347 4.031676 4.673268 29 C 7.833086 3.615181 2.350270 4.944157 5.147452 30 C 6.919186 2.342432 3.607214 4.794723 4.710792 31 C 5.598938 1.353145 4.065700 3.683530 3.680831 32 H 7.988155 6.923583 6.819295 4.781731 3.122521 33 H 6.778646 3.420468 5.031762 4.284748 2.135278 34 H 4.104730 4.776693 5.736383 0.976743 3.226662 35 H 2.842043 2.284636 6.223757 3.354869 4.113399 36 H 2.448294 7.240437 10.601748 6.041252 6.839105 37 H 4.419990 8.731480 11.360830 6.578571 7.294730 38 H 6.767160 10.808580 12.676615 7.983865 8.800333 39 H 7.118227 9.742161 9.741299 5.792647 7.451196 40 H 4.921296 7.361803 7.953673 3.615778 5.600776 41 H 6.556095 4.511077 2.589298 2.247397 3.768669 42 H 8.866829 4.503122 2.594367 5.988346 6.116448 43 H 7.359817 2.554423 4.507282 5.764140 5.441628 44 H 4.149890 2.310160 6.143988 3.358791 2.072646 45 H 3.491395 3.838473 6.765821 2.722265 2.042162 46 H 4.205787 4.649471 5.472877 2.618293 5.172280 47 H 3.463376 4.388216 6.570842 3.938013 5.954074 48 H 4.608657 3.470422 4.877697 3.354514 5.254031 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432707 6.421985 0.000000 9 N 9.167883 11.250893 7.627892 0.000000 10 C 1.320751 1.357191 5.724962 9.937437 0.000000 11 C 2.201712 1.320922 5.658061 11.327539 2.085035 12 C 2.430045 3.599429 3.369503 10.037834 3.468639 13 C 3.295630 4.406517 2.967146 10.005780 4.286200 14 C 4.604417 5.890079 2.476140 10.045524 5.721691 15 C 5.732885 6.922344 3.169619 10.357283 6.774184 16 C 4.703133 6.422223 1.304069 8.888479 5.974162 17 C 6.016664 8.029651 2.305341 7.756307 7.332725 18 C 5.229316 7.356197 1.377481 6.858899 6.534018 19 C 8.234068 10.375683 6.482780 1.162331 9.088840 20 C 5.617020 7.854542 2.461083 5.390125 6.837874 21 C 6.532490 8.786124 3.730599 4.829832 7.710069 22 C 7.256506 9.507045 4.874953 3.508159 8.325481 23 C 7.178985 9.386474 5.085958 2.591289 8.153333 24 C 6.353593 8.517302 4.248166 3.509500 7.328895 25 C 5.520162 7.712406 2.867505 4.831652 6.629997 26 C 4.026894 4.366232 4.423737 11.341227 4.654988 27 C 4.401366 4.470752 5.181132 11.509709 4.777738 28 C 5.487562 5.048502 6.530434 12.823736 5.627073 29 C 6.179153 5.509483 7.204390 13.913096 6.302359 30 C 5.919160 5.420659 6.684939 13.783883 6.209290 31 C 4.911713 4.869176 5.359638 12.563989 5.435415 32 H 2.099964 2.150013 6.343740 9.637440 1.081812 33 H 3.230455 2.148390 6.153129 12.272728 3.145201 34 H 3.239203 5.016515 1.915226 8.159878 4.374941 35 H 5.082500 6.127469 3.320758 10.942017 6.139298 36 H 6.885772 8.919591 3.349169 7.712393 8.186268 37 H 6.903031 9.112934 4.071766 5.633645 8.106113 38 H 8.089213 10.321478 5.833797 3.489794 9.127105 39 H 6.612102 8.660270 4.888195 3.492683 7.465557 40 H 5.106321 7.190744 2.519940 5.646309 6.192256 41 H 4.190404 4.534429 4.924463 10.702244 4.578457 42 H 7.126992 6.235599 8.277836 14.915007 7.128081 43 H 6.715603 6.093722 7.445779 14.696237 6.979257 44 H 3.257742 3.958138 4.082526 10.968936 4.115929 45 H 2.515382 4.185040 2.759195 9.212352 3.745356 46 H 5.631208 6.950425 2.986333 9.629686 6.655981 47 H 6.631672 7.912926 3.468296 10.537649 7.735493 48 H 6.078905 6.931773 4.176432 11.319066 6.977635 11 12 13 14 15 11 C 0.000000 12 C 2.521871 0.000000 13 C 3.376540 1.552397 0.000000 14 C 4.787702 2.542295 1.564006 0.000000 15 C 5.880985 3.914509 2.559521 1.532902 0.000000 16 C 5.443590 2.965456 2.519293 1.503169 2.479273 17 C 7.205459 4.782395 4.812478 3.912269 4.669824 18 C 6.664825 4.379520 4.265426 3.667799 4.343456 19 C 10.365984 8.961027 8.922405 8.914774 9.256527 20 C 7.379210 5.359544 5.278035 4.930212 5.474257 21 C 8.372943 6.405188 6.524655 6.142685 6.763634 22 C 9.251397 7.484130 7.590640 7.340285 7.878861 23 C 9.248099 7.672085 7.623008 7.538119 7.927633 24 C 8.357978 6.825597 6.590677 6.593847 6.867442 25 C 7.380996 5.626825 5.335142 5.232167 5.557866 26 C 3.298513 2.514215 1.523577 2.534635 2.995326 27 C 3.715540 3.581479 2.532379 3.619859 3.661987 28 C 4.379192 4.721706 3.806811 4.767106 4.655394 29 C 4.687713 5.080768 4.350507 5.121816 5.094901 30 C 4.358261 4.392346 3.848281 4.420287 4.636208 31 C 3.667637 3.108357 2.562043 3.123455 3.614982 32 H 3.129842 4.455190 5.212030 6.625421 7.624773 33 H 1.081178 2.857385 3.579655 4.861535 5.901360 34 H 4.378962 2.657120 1.921961 2.475972 3.068860 35 H 4.904644 2.737497 2.167647 1.093602 2.154212 36 H 8.124712 5.740391 5.871776 4.948579 5.669385 37 H 8.619703 6.560826 6.817926 6.309393 7.041055 38 H 10.091693 8.347262 8.553592 8.271850 8.857519 39 H 8.604011 7.281109 6.931216 7.069759 7.210104 40 H 6.826516 5.136081 4.615963 4.607002 4.786427 41 H 4.003452 3.821817 2.723782 3.860114 3.813780 42 H 5.520010 6.128683 5.434352 6.172797 6.059308 43 H 5.007389 5.073219 4.697539 5.095315 5.349519 44 H 2.723467 1.091316 2.188169 2.813053 4.223481 45 H 3.300827 1.091453 2.176489 2.731044 4.174187 46 H 6.060769 4.218439 2.781334 2.167862 1.092443 47 H 6.834325 4.708121 3.511275 2.170684 1.092973 48 H 5.862043 4.237242 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735481 6.607680 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719644 3.026246 2.501490 3.716135 1.402242 22 C 5.975443 4.403589 3.772379 2.451178 2.423296 23 C 6.322856 5.203691 4.267625 1.428958 2.798838 24 C 5.540657 4.941973 3.762319 2.451604 2.423591 25 C 4.157490 3.762155 2.485095 3.717191 1.401621 26 C 3.860761 6.240899 5.750921 10.286362 6.758526 27 C 4.869057 7.231766 6.548128 10.520068 7.364667 28 C 6.123421 8.524277 7.900750 11.855017 8.744370 29 C 6.573608 8.983662 8.547366 12.904730 9.541986 30 C 5.868580 8.213063 7.959340 12.724441 9.089802 31 C 4.527047 6.851258 6.606909 11.483763 7.761479 32 H 6.758530 7.930711 7.043815 8.882576 7.136751 33 H 5.722539 7.619964 7.213240 11.281423 8.075557 34 H 2.430956 4.179086 3.163856 7.097581 3.775253 35 H 2.118737 4.261010 4.330079 9.797715 5.699552 36 H 3.489918 1.080586 2.214890 6.603706 2.938923 37 H 4.826185 2.738208 2.728271 4.581821 2.162382 38 H 6.863468 5.067060 4.646696 2.673227 3.406842 39 H 6.182876 5.881434 4.632026 2.674418 3.407154 40 H 3.778454 4.032855 2.685236 4.591847 2.151397 41 H 4.886262 7.128788 6.269240 9.755597 6.899045 42 H 7.638088 10.050613 9.624049 13.922547 10.612538 43 H 6.513910 8.773876 8.661448 13.618661 9.866636 44 H 3.379842 5.136000 5.003897 9.876001 6.124078 45 H 2.551911 3.918836 3.530728 8.121778 4.475399 46 H 2.763979 4.793456 4.183917 8.566041 5.079271 47 H 2.689684 4.480805 4.392785 9.428155 5.578145 48 H 3.434282 5.703984 5.399764 10.234441 6.521949 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426822 1.400862 0.000000 25 C 2.414528 2.788912 2.410298 1.385655 0.000000 26 C 8.032244 9.073193 9.026367 7.917272 6.706585 27 C 8.697550 9.605097 9.358693 8.136145 7.051332 28 C 10.080344 10.988208 10.717688 9.473457 8.413024 29 C 10.841520 11.849037 11.704906 10.515440 9.373689 30 C 10.323875 11.431265 11.449933 10.355111 9.124465 31 C 8.970077 10.101221 10.181089 9.138487 7.876138 32 H 7.917223 8.365075 8.089101 7.319513 6.812170 33 H 9.096717 10.059793 10.113529 9.206223 8.149357 34 H 5.106738 6.000207 5.844637 4.726417 3.533589 35 H 6.800752 8.070075 8.397957 7.541054 6.166346 36 H 2.928520 4.248985 5.272020 5.286246 4.290059 37 H 1.085087 2.132821 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158354 3.409019 3.873519 39 H 3.873716 3.409324 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394010 2.142933 1.084233 41 H 8.249599 9.042497 8.664808 7.390222 6.406718 42 H 11.918933 12.915459 12.742525 11.532541 10.412700 43 H 11.054209 12.213808 12.315565 11.266713 10.003451 44 H 7.090853 8.248146 8.557969 7.779326 6.543235 45 H 5.418954 6.518606 6.814159 6.092893 4.902406 46 H 6.434522 7.421080 7.300057 6.144439 4.914848 47 H 6.773554 7.929204 8.084594 7.121576 5.810538 48 H 7.826558 8.928641 8.928151 7.816273 6.534871 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395957 2.380279 2.723385 2.395500 1.384939 32 H 5.626311 5.611801 6.434424 7.199643 7.211714 33 H 3.139099 3.651134 4.059755 4.058450 3.593011 34 H 3.193686 3.609097 4.993778 5.875527 5.632161 35 H 2.761126 4.038797 4.995883 5.052050 4.099010 36 H 7.294959 8.307921 9.595263 10.023949 9.208583 37 H 8.336524 9.142939 10.512579 11.159994 10.517930 38 H 10.052522 10.629919 12.015178 12.846570 12.382702 39 H 8.139605 8.173576 9.456790 10.591374 10.572987 40 H 5.885297 6.113574 7.452938 8.462792 8.305590 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411440 3.870182 3.380227 2.164331 1.084430 44 H 2.738362 3.986807 4.924684 4.980568 4.046574 45 H 3.459716 4.486824 5.711446 6.134234 5.429872 46 H 3.321292 3.651947 4.734081 5.439959 5.222888 47 H 4.004647 4.723698 5.636632 5.958199 5.404405 48 H 2.663040 3.187351 3.924803 4.234176 3.847353 31 32 33 34 35 31 C 0.000000 32 H 6.474738 0.000000 33 H 3.096643 4.161173 0.000000 34 H 4.431782 5.006259 4.955057 0.000000 35 H 2.827929 7.117711 4.774111 3.479571 0.000000 36 H 7.848878 8.734544 8.544519 5.221370 5.204331 37 H 9.140932 8.379627 9.278433 5.636653 6.814503 38 H 11.036706 9.124244 10.903825 7.024766 8.939321 39 H 9.433597 7.367270 9.477103 5.013448 8.079081 40 H 7.116496 6.442492 7.555973 2.745169 5.623867 41 H 3.368759 5.269159 4.209913 3.169421 4.519594 42 H 3.389588 7.981364 4.825464 6.929591 6.059130 43 H 2.135596 8.002029 4.102813 6.553202 4.570974 44 H 2.802976 5.152989 2.684236 3.639716 2.561260 45 H 4.102921 4.594125 3.789910 2.552692 3.023436 46 H 4.246934 7.399132 6.235510 2.645293 3.062039 47 H 4.425975 8.583116 6.822670 3.878724 2.513591 48 H 3.064513 7.871962 5.722039 3.742022 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306243 0.000000 38 H 4.708678 2.457353 0.000000 39 H 6.300845 4.958543 4.304358 0.000000 40 H 4.762379 4.299319 4.957738 2.473261 0.000000 41 H 8.205808 8.805901 10.089067 7.325671 5.423854 42 H 11.086978 12.243175 13.918261 11.567072 9.481690 43 H 9.720080 11.164946 13.133948 11.536923 9.226435 44 H 6.026935 7.105297 9.057714 8.292728 6.097801 45 H 4.824244 5.524306 7.339409 6.662772 4.587166 46 H 5.804910 6.869983 8.446140 6.371975 4.036493 47 H 5.371501 6.958573 8.857947 7.541255 5.154881 48 H 6.700665 8.106390 9.918054 8.081849 5.697029 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953017 2.522813 0.000000 44 H 4.472757 5.980394 4.525142 0.000000 45 H 4.562841 7.193157 6.080593 1.772827 0.000000 46 H 3.490852 6.395499 6.058334 4.762405 4.401566 47 H 4.892012 6.872575 5.984580 4.908074 4.821360 48 H 3.550091 5.131428 4.545189 4.413757 4.734835 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305668 0.0724291 0.0656209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9870863348 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1901. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2056 77. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1901. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2207 1156. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 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 -0.000000030 0.000000097 -0.000000228 2 9 0.000000240 0.000000689 0.000000426 3 9 0.000000115 0.000000841 0.000000176 4 8 -0.000000002 0.000000139 0.000000063 5 7 0.000000438 0.000000034 0.000000436 6 7 0.000000094 -0.000000235 0.000000452 7 7 0.000000350 -0.000000021 0.000000729 8 7 -0.000000091 -0.000000142 -0.000000117 9 7 -0.000000391 -0.000001529 -0.000000745 10 6 0.000000307 -0.000000268 0.000000703 11 6 0.000000257 0.000000127 0.000000685 12 6 0.000000028 0.000000145 0.000000394 13 6 0.000000028 0.000000175 0.000000087 14 6 -0.000000009 0.000000408 -0.000000053 15 6 -0.000000083 0.000000507 -0.000000301 16 6 -0.000000106 0.000000114 -0.000000104 17 6 -0.000000095 -0.000000331 -0.000000158 18 6 -0.000000078 -0.000000275 -0.000000458 19 6 -0.000000487 -0.000001232 -0.000000783 20 6 -0.000000188 -0.000000598 -0.000000419 21 6 -0.000000188 -0.000000842 -0.000000336 22 6 -0.000000272 -0.000001073 -0.000000500 23 6 -0.000000271 -0.000001077 -0.000000653 24 6 -0.000000267 -0.000000842 -0.000000466 25 6 -0.000000262 -0.000000580 -0.000000452 26 6 0.000000072 0.000000546 0.000000232 27 6 0.000000076 0.000000597 0.000000154 28 6 0.000000185 0.000000793 0.000000237 29 6 0.000000184 0.000001015 0.000000371 30 6 0.000000233 0.000000979 0.000000404 31 6 0.000000220 0.000000694 0.000000404 32 1 0.000000301 -0.000000433 0.000000655 33 1 0.000000389 0.000000291 0.000000771 34 1 -0.000000040 -0.000000010 -0.000000152 35 1 0.000000036 0.000000445 0.000000068 36 1 -0.000000192 -0.000000376 -0.000000293 37 1 -0.000000210 -0.000000829 -0.000000331 38 1 -0.000000298 -0.000001244 -0.000000532 39 1 -0.000000344 -0.000000814 -0.000000650 40 1 -0.000000219 -0.000000401 -0.000000459 41 1 0.000000044 0.000000419 0.000000026 42 1 0.000000242 0.000001190 0.000000425 43 1 0.000000301 0.000001109 0.000000534 44 1 0.000000222 0.000000228 0.000000488 45 1 0.000000167 -0.000000113 0.000000252 46 1 -0.000000172 0.000000398 -0.000000383 47 1 -0.000000160 0.000000570 -0.000000387 48 1 -0.000000075 0.000000717 -0.000000208 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001529 RMS 0.000000480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000116 RMS 0.000000029 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= -4.91D-11 DEPred=-7.84D-12 R= 6.27D+00 Trust test= 6.27D+00 RLast= 6.01D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 Eigenvalues --- 0.00208 0.00314 0.00342 0.00420 0.00693 Eigenvalues --- 0.00849 0.00956 0.01331 0.01483 0.01655 Eigenvalues --- 0.01805 0.01915 0.02037 0.02072 0.02078 Eigenvalues --- 0.02139 0.02150 0.02169 0.02184 0.02194 Eigenvalues --- 0.02203 0.02211 0.02219 0.02236 0.02242 Eigenvalues --- 0.02261 0.02269 0.02286 0.02295 0.02405 Eigenvalues --- 0.02449 0.02500 0.03199 0.04546 0.04780 Eigenvalues --- 0.04888 0.05064 0.05448 0.05546 0.05598 Eigenvalues --- 0.05845 0.05929 0.06537 0.06701 0.07449 Eigenvalues --- 0.07472 0.08510 0.08659 0.09840 0.12720 Eigenvalues --- 0.14921 0.15364 0.15819 0.15903 0.15961 Eigenvalues --- 0.15993 0.16001 0.16002 0.16010 0.16019 Eigenvalues --- 0.16028 0.16098 0.16137 0.16943 0.18126 Eigenvalues --- 0.19091 0.19489 0.20764 0.21668 0.22109 Eigenvalues --- 0.22191 0.22859 0.23070 0.23505 0.23795 Eigenvalues --- 0.24234 0.24562 0.24804 0.24900 0.25010 Eigenvalues --- 0.25114 0.25378 0.25755 0.26233 0.26706 Eigenvalues --- 0.27493 0.28591 0.29548 0.29970 0.30756 Eigenvalues --- 0.32719 0.33564 0.34462 0.34500 0.34552 Eigenvalues --- 0.34685 0.34731 0.34786 0.35066 0.35349 Eigenvalues --- 0.35419 0.35446 0.35482 0.35496 0.35556 Eigenvalues --- 0.35679 0.35915 0.35996 0.36440 0.37006 Eigenvalues --- 0.39749 0.40964 0.41539 0.42242 0.42531 Eigenvalues --- 0.42975 0.44035 0.45490 0.45689 0.46795 Eigenvalues --- 0.46915 0.46964 0.47452 0.47718 0.47839 Eigenvalues --- 0.48076 0.48761 0.49269 0.51544 0.51823 Eigenvalues --- 0.52971 0.54203 0.54352 0.56791 0.59576 Eigenvalues --- 0.62415 0.68012 1.26607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 203 202 201 200 199 198 197 196 195 194 RFO step: Lambda=-1.47255042D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08477193D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001415 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 -0.00000 0.00000 -0.00000 -0.00000 3.27903 R2 3.23777 0.00000 0.00000 0.00000 0.00000 3.23777 R3 2.55707 -0.00000 0.00000 -0.00000 -0.00000 2.55707 R4 2.53667 -0.00000 0.00000 -0.00000 -0.00000 2.53667 R5 2.64916 -0.00000 0.00000 0.00000 0.00000 2.64916 R6 1.84578 -0.00000 0.00000 -0.00000 -0.00000 1.84578 R7 2.54818 -0.00000 0.00000 -0.00000 -0.00000 2.54818 R8 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R9 2.72919 0.00000 0.00000 0.00000 0.00000 2.72919 R10 2.49586 0.00000 0.00000 0.00000 0.00000 2.49586 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49618 0.00000 0.00000 0.00000 0.00000 2.49618 R13 2.46433 0.00000 0.00000 0.00000 0.00000 2.46433 R14 2.60306 -0.00000 0.00000 -0.00000 -0.00000 2.60306 R15 2.19649 0.00000 0.00000 0.00000 0.00000 2.19649 R16 2.04433 0.00000 0.00000 0.00000 0.00000 2.04433 R17 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R18 2.93360 0.00000 0.00000 0.00000 0.00000 2.93360 R19 2.06229 -0.00000 0.00000 -0.00000 -0.00000 2.06229 R20 2.06255 -0.00000 0.00000 -0.00000 -0.00000 2.06255 R21 2.95554 -0.00000 0.00000 -0.00000 -0.00000 2.95554 R22 2.87914 -0.00000 0.00000 -0.00000 -0.00000 2.87914 R23 2.89676 0.00000 0.00000 0.00000 0.00000 2.89676 R24 2.84058 -0.00000 0.00000 0.00000 0.00000 2.84058 R25 2.06661 -0.00000 0.00000 0.00000 0.00000 2.06661 R26 2.06442 -0.00000 0.00000 0.00000 0.00000 2.06442 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06500 -0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59094 0.00000 0.00000 0.00000 0.00000 2.59095 R30 2.04201 0.00000 0.00000 -0.00000 -0.00000 2.04201 R31 2.77577 0.00000 0.00000 0.00000 0.00000 2.77577 R32 2.70034 -0.00000 0.00000 -0.00000 -0.00000 2.70034 R33 2.64985 0.00000 0.00000 0.00000 0.00000 2.64985 R34 2.64868 -0.00000 0.00000 -0.00000 -0.00000 2.64868 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05052 0.00000 0.00000 -0.00000 -0.00000 2.05052 R37 2.64918 -0.00000 0.00000 0.00000 0.00000 2.64918 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64725 -0.00000 0.00000 -0.00000 -0.00000 2.64725 R40 2.61851 -0.00000 0.00000 0.00000 0.00000 2.61851 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 2.63625 0.00000 0.00000 0.00000 0.00000 2.63625 R44 2.63798 -0.00000 0.00000 -0.00000 -0.00000 2.63798 R45 2.61936 -0.00000 0.00000 -0.00000 -0.00000 2.61936 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61876 0.00000 0.00000 0.00000 0.00000 2.61876 R48 2.62818 -0.00000 0.00000 -0.00000 -0.00000 2.62818 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61715 0.00000 0.00000 0.00000 0.00000 2.61715 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56465 -0.00000 0.00000 0.00000 0.00000 1.56465 A2 1.85758 0.00000 0.00000 -0.00000 -0.00000 1.85758 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.11036 -0.00000 0.00000 -0.00000 -0.00000 2.11036 A5 2.25826 0.00000 0.00000 0.00000 0.00000 2.25826 A6 1.78747 0.00000 0.00000 0.00000 0.00000 1.78747 A7 1.78454 -0.00000 0.00000 0.00000 0.00000 1.78454 A8 1.96018 -0.00000 0.00000 0.00000 0.00000 1.96018 A9 2.01053 -0.00000 0.00000 -0.00000 -0.00000 2.01053 A10 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A11 2.15121 0.00000 0.00000 0.00000 0.00000 2.15121 A12 1.92827 -0.00000 0.00000 -0.00000 -0.00000 1.92827 A13 2.14580 0.00000 0.00000 0.00000 0.00000 2.14580 A14 2.20906 0.00000 0.00000 0.00000 0.00000 2.20906 A15 1.96613 -0.00000 0.00000 -0.00000 -0.00000 1.96613 A16 1.90001 0.00000 0.00000 0.00000 0.00000 1.90001 A17 1.85811 0.00000 0.00000 -0.00000 -0.00000 1.85811 A18 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A19 1.91261 0.00000 0.00000 -0.00000 -0.00000 1.91261 A20 1.89580 0.00000 0.00000 0.00000 0.00000 1.89580 A21 1.91772 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000083 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-4.992607D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963929 7.975235 6.692538 2 9 0 -2.001261 10.812195 2.800646 3 9 0 2.380789 9.369810 -0.041611 4 8 0 1.081695 8.427956 4.472777 5 7 0 1.113062 11.199952 5.092889 6 7 0 2.115475 10.928005 5.952829 7 7 0 2.702494 12.609292 4.559575 8 7 0 -0.488441 7.381189 6.490048 9 7 0 3.763519 4.213864 11.973992 10 6 0 3.041953 11.797874 5.593178 11 6 0 1.480429 12.199214 4.271080 12 6 0 -0.110828 10.433500 5.113688 13 6 0 -0.055747 9.193710 4.181044 14 6 0 -1.351871 8.340594 4.376922 15 6 0 -1.362351 7.116076 3.454840 16 6 0 -1.474213 7.892841 5.806631 17 6 0 -2.183560 7.277738 8.049044 18 6 0 -0.863940 7.032998 7.768804 19 6 0 2.979739 4.694531 11.262892 20 6 0 0.123598 6.439555 8.679949 21 6 0 -0.114773 6.363650 10.059695 22 6 0 0.815692 5.790161 10.909670 23 6 0 2.015252 5.284743 10.389202 24 6 0 2.268877 5.362433 9.013683 25 6 0 1.328764 5.935264 8.172202 26 6 0 0.065414 9.648017 2.731833 27 6 0 1.181926 9.294128 1.974003 28 6 0 1.294465 9.726221 0.661787 29 6 0 0.328217 10.510801 0.052515 30 6 0 -0.790363 10.871020 0.796338 31 6 0 -0.900856 10.438656 2.107409 32 1 0 3.995475 11.851802 6.101316 33 1 0 0.834194 12.593228 3.499018 34 1 0 0.907117 7.988421 5.327388 35 1 0 -2.211777 8.973383 4.140055 36 1 0 -2.733603 7.070142 8.955699 37 1 0 -1.028477 6.771455 10.479521 38 1 0 0.624279 5.738273 11.976021 39 1 0 3.197557 4.971622 8.611800 40 1 0 1.519907 5.989495 7.106329 41 1 0 1.956952 8.682330 2.418510 42 1 0 0.450734 10.829926 -0.976325 43 1 0 -1.578965 11.482782 0.372261 44 1 0 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6.330189 9.522013 4.977406 5.915262 18 C 2.540889 6.344953 8.774482 4.073720 5.332219 19 C 8.184030 11.569174 12.247807 7.977888 9.158271 20 C 3.980067 7.628971 9.473484 4.750997 6.042136 21 C 4.696024 8.720216 10.830568 6.075075 7.040351 22 C 6.069949 9.945467 11.627294 6.961487 7.949163 23 C 6.759906 10.211332 11.208178 6.764274 7.990906 24 C 6.292592 9.302463 9.903027 5.605948 7.126371 25 C 4.977760 7.982928 8.964908 4.467695 6.102920 26 C 5.259497 2.373014 3.623582 2.356324 3.013413 27 C 6.418112 3.622230 2.346423 2.646540 3.655729 28 C 7.587479 4.076257 1.342347 4.031676 4.673270 29 C 7.833086 3.615181 2.350270 4.944157 5.147454 30 C 6.919186 2.342432 3.607214 4.794723 4.710793 31 C 5.598939 1.353145 4.065700 3.683530 3.680832 32 H 7.988155 6.923586 6.819314 4.781734 3.122521 33 H 6.778655 3.420469 5.031743 4.284735 2.135278 34 H 4.104730 4.776692 5.736383 0.976743 3.226659 35 H 2.842042 2.284636 6.223756 3.354870 4.113399 36 H 2.448293 7.240439 10.601748 6.041253 6.839112 37 H 4.419989 8.731496 11.360844 6.578586 7.294764 38 H 6.767159 10.808592 12.676627 7.983877 8.800361 39 H 7.118228 9.742152 9.741288 5.792636 7.451171 40 H 4.921298 7.361791 7.953659 3.615760 5.600743 41 H 6.556094 4.511077 2.589298 2.247397 3.768670 42 H 8.866828 4.503122 2.594368 5.988346 6.116450 43 H 7.359818 2.554423 4.507282 5.764140 5.441629 44 H 4.149897 2.310158 6.143989 3.358791 2.072647 45 H 3.491401 3.838471 6.765822 2.722264 2.042161 46 H 4.205782 4.649471 5.472875 2.618296 5.172281 47 H 3.463370 4.388215 6.570839 3.938014 5.954073 48 H 4.608653 3.470421 4.877694 3.354516 5.254031 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432706 6.421982 0.000000 9 N 9.167886 11.250892 7.627893 0.000000 10 C 1.320751 1.357191 5.724960 9.937437 0.000000 11 C 2.201712 1.320922 5.658059 11.327540 2.085035 12 C 2.430045 3.599430 3.369505 10.037839 3.468639 13 C 3.295634 4.406515 2.967146 10.005783 4.286203 14 C 4.604418 5.890078 2.476140 10.045525 5.721691 15 C 5.732889 6.922342 3.169620 10.357283 6.774187 16 C 4.703132 6.422222 1.304069 8.888479 5.974161 17 C 6.016666 8.029657 2.305341 7.756307 7.332727 18 C 5.229317 7.356199 1.377481 6.858899 6.534018 19 C 8.234071 10.375682 6.482781 1.162331 9.088840 20 C 5.617022 7.854543 2.461083 5.390125 6.837875 21 C 6.532510 8.786146 3.730602 4.829831 7.710089 22 C 7.256524 9.507064 4.874955 3.508159 8.325499 23 C 7.178987 9.386473 5.085958 2.591288 8.153333 24 C 6.353578 8.517281 4.248165 3.509500 7.328874 25 C 5.520144 7.712384 2.867503 4.831652 6.629976 26 C 4.026902 4.366232 4.423737 11.341230 4.654994 27 C 4.401377 4.470752 5.181131 11.509712 4.777747 28 C 5.487574 5.048504 6.530434 12.823739 5.627084 29 C 6.179163 5.509487 7.204390 13.913099 6.302370 30 C 5.919167 5.420663 6.684939 13.783886 6.209298 31 C 4.911718 4.869179 5.359638 12.563992 5.435421 32 H 2.099964 2.150013 6.343737 9.637439 1.081812 33 H 3.230455 2.148390 6.153127 12.272728 3.145201 34 H 3.239206 5.016509 1.915226 8.159881 4.374940 35 H 5.082500 6.127470 3.320759 10.942018 6.139299 36 H 6.885774 8.919598 3.349169 7.712394 8.186271 37 H 6.903064 9.112972 4.071770 5.633644 8.106149 38 H 8.089241 10.321510 5.833800 3.489793 9.127135 39 H 6.612074 8.660233 4.888193 3.492684 7.465521 40 H 5.106285 7.190702 2.519936 5.646308 6.192215 41 H 4.190417 4.534427 4.924463 10.702247 4.578467 42 H 7.127002 6.235604 8.277836 14.915010 7.128093 43 H 6.715609 6.093727 7.445779 14.696240 6.979265 44 H 3.257740 3.958140 4.082528 10.968941 4.115929 45 H 2.515378 4.185040 2.759196 9.212357 3.745353 46 H 5.631214 6.950422 2.986334 9.629687 6.655984 47 H 6.631674 7.912924 3.468297 10.537649 7.735494 48 H 6.078910 6.931772 4.176433 11.319067 6.977639 11 12 13 14 15 11 C 0.000000 12 C 2.521871 0.000000 13 C 3.376536 1.552397 0.000000 14 C 4.787701 2.542295 1.564006 0.000000 15 C 5.880981 3.914509 2.559521 1.532902 0.000000 16 C 5.443590 2.965457 2.519293 1.503169 2.479273 17 C 7.205467 4.782402 4.812480 3.912269 4.669820 18 C 6.664828 4.379525 4.265428 3.667799 4.343455 19 C 10.365985 8.961032 8.922408 8.914775 9.256528 20 C 7.379213 5.359549 5.278037 4.930212 5.474256 21 C 8.372964 6.405207 6.524665 6.142688 6.763630 22 C 9.251416 7.484146 7.590649 7.340288 7.878858 23 C 9.248101 7.672091 7.623011 7.538120 7.927633 24 C 8.357961 6.825590 6.590672 6.593846 6.867446 25 C 7.380977 5.626816 5.335136 5.232166 5.557870 26 C 3.298509 2.514215 1.523577 2.534634 2.995325 27 C 3.715534 3.581480 2.532380 3.619858 3.661985 28 C 4.379187 4.721707 3.806811 4.767105 4.655392 29 C 4.687711 5.080768 4.350507 5.121815 5.094899 30 C 4.358260 4.392345 3.848281 4.420286 4.636206 31 C 3.667637 3.108357 2.562043 3.123455 3.614981 32 H 3.129842 4.455190 5.212034 6.625423 7.624777 33 H 1.081178 2.857385 3.579648 4.861532 5.901352 34 H 4.378955 2.657120 1.921960 2.475972 3.068860 35 H 4.904645 2.737496 2.167646 1.093602 2.154212 36 H 8.124721 5.740398 5.871778 4.948578 5.669381 37 H 8.619741 6.560856 6.817943 6.309398 7.041050 38 H 10.091723 8.347285 8.553605 8.271853 8.857515 39 H 8.603980 7.281093 6.931206 7.069757 7.210110 40 H 6.826479 5.136059 4.615948 4.606999 4.786436 41 H 4.003445 3.821818 2.723783 3.860113 3.813778 42 H 5.520008 6.128683 5.434352 6.172796 6.059305 43 H 5.007391 5.073218 4.697539 5.095314 5.349517 44 H 2.723471 1.091316 2.188170 2.813055 4.223482 45 H 3.300828 1.091452 2.176489 2.731043 4.174186 46 H 6.060764 4.218441 2.781335 2.167862 1.092443 47 H 6.834322 4.708121 3.511275 2.170683 1.092973 48 H 5.862039 4.237242 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735482 6.607681 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719646 3.026244 2.501491 3.716134 1.402242 22 C 5.975445 4.403587 3.772379 2.451177 2.423296 23 C 6.322856 5.203691 4.267626 1.428957 2.798839 24 C 5.540657 4.941975 3.762320 2.451604 2.423591 25 C 4.157489 3.762157 2.485095 3.717191 1.401621 26 C 3.860761 6.240901 5.750922 10.286364 6.758527 27 C 4.869057 7.231766 6.548129 10.520070 7.364669 28 C 6.123421 8.524277 7.900751 11.855020 8.744371 29 C 6.573608 8.983663 8.547366 12.904733 9.541987 30 C 5.868580 8.213064 7.959341 12.724443 9.089803 31 C 4.527047 6.851259 6.606910 11.483765 7.761481 32 H 6.758528 7.930711 7.043813 8.882574 7.136750 33 H 5.722539 7.619974 7.213244 11.281424 8.075561 34 H 2.430955 4.179087 3.163857 7.097583 3.775255 35 H 2.118737 4.261010 4.330079 9.797715 5.699552 36 H 3.489918 1.080586 2.214891 6.603708 2.938924 37 H 4.826189 2.738204 2.728272 4.581821 2.162382 38 H 6.863470 5.067057 4.646696 2.673227 3.406842 39 H 6.182875 5.881436 4.632027 2.674419 3.407154 40 H 3.778452 4.032859 2.685236 4.591847 2.151397 41 H 4.886261 7.128789 6.269240 9.755600 6.899046 42 H 7.638087 10.050613 9.624049 13.922550 10.612540 43 H 6.513910 8.773877 8.661449 13.618663 9.866637 44 H 3.379845 5.136008 5.003903 9.876006 6.124084 45 H 2.551912 3.918843 3.530734 8.121783 4.475405 46 H 2.763979 4.793452 4.183915 8.566041 5.079270 47 H 2.689683 4.480800 4.392782 9.428155 5.578143 48 H 3.434282 5.703981 5.399762 10.234441 6.521949 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426822 1.400862 0.000000 25 C 2.414528 2.788911 2.410298 1.385655 0.000000 26 C 8.032253 9.073201 9.026369 7.917267 6.706579 27 C 8.697559 9.605105 9.358695 8.136140 7.051326 28 C 10.080353 10.988216 10.717690 9.473452 8.413018 29 C 10.841529 11.849046 11.704908 10.515436 9.373684 30 C 10.323884 11.431274 11.449935 10.355107 9.124459 31 C 8.970086 10.101229 10.181091 9.138483 7.876132 32 H 7.917242 8.365093 8.089099 7.319490 6.812147 33 H 9.096739 10.059812 10.113530 9.206207 8.149339 34 H 5.106747 6.000215 5.844639 4.726413 3.533583 35 H 6.800755 8.070078 8.397957 7.541052 6.166344 36 H 2.928516 4.248983 5.272022 5.286250 4.290063 37 H 1.085087 2.132821 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158354 3.409018 3.873519 39 H 3.873716 3.409324 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394009 2.142933 1.084233 41 H 8.249607 9.042505 8.664810 7.390217 6.406712 42 H 11.918941 12.915467 12.742527 11.532536 10.412694 43 H 11.054218 12.213816 12.315568 11.266709 10.003446 44 H 7.090871 8.248163 8.557975 7.779320 6.543228 45 H 5.418974 6.518623 6.814164 6.092886 4.902397 46 H 6.434518 7.421076 7.300057 6.144443 4.914853 47 H 6.773546 7.929197 8.084594 7.121583 5.810545 48 H 7.826555 8.928639 8.928152 7.816276 6.534874 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395957 2.380279 2.723385 2.395500 1.384939 32 H 5.626319 5.611815 6.434440 7.199657 7.211724 33 H 3.139087 3.651117 4.059737 4.058437 3.593003 34 H 3.193686 3.609097 4.993778 5.875526 5.632160 35 H 2.761126 4.038796 4.995883 5.052050 4.099010 36 H 7.294960 8.307921 9.595263 10.023949 9.208584 37 H 8.336539 9.142954 10.512593 11.160009 10.517946 38 H 10.052535 10.629931 12.015190 12.846583 12.382715 39 H 8.139595 8.173565 9.456780 10.591363 10.572978 40 H 5.885283 6.113559 7.452924 8.462779 8.305578 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411440 3.870182 3.380227 2.164331 1.084430 44 H 2.738362 3.986807 4.924685 4.980568 4.046573 45 H 3.459715 4.486824 5.711446 6.134234 5.429871 46 H 3.321291 3.651946 4.734079 5.439958 5.222887 47 H 4.004646 4.723696 5.636630 5.958197 5.404403 48 H 2.663039 3.187349 3.924800 4.234173 3.847351 31 32 33 34 35 31 C 0.000000 32 H 6.474746 0.000000 33 H 3.096637 4.161173 0.000000 34 H 4.431781 5.006259 4.955048 0.000000 35 H 2.827930 7.117711 4.774112 3.479570 0.000000 36 H 7.848880 8.734544 8.544531 5.221371 5.204330 37 H 9.140947 8.379661 9.278471 5.636667 6.814508 38 H 11.036718 9.124273 10.903855 7.024777 8.939325 39 H 9.433587 7.367231 9.477073 5.013438 8.079077 40 H 7.116483 6.442448 7.555938 2.745150 5.623863 41 H 3.368759 5.269174 4.209895 3.169422 4.519594 42 H 3.389588 7.981380 4.825451 6.929591 6.059130 43 H 2.135596 8.002039 4.102809 6.553201 4.570974 44 H 2.802975 5.152988 2.684243 3.639716 2.561261 45 H 4.102920 4.594121 3.789914 2.552692 3.023435 46 H 4.246933 7.399138 6.235501 2.645295 3.062039 47 H 4.425973 8.583119 6.822664 3.878725 2.513590 48 H 3.064512 7.871968 5.722029 3.742023 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306232 0.000000 38 H 4.708673 2.457352 0.000000 39 H 6.300851 4.958543 4.304358 0.000000 40 H 4.762385 4.299319 4.957738 2.473261 0.000000 41 H 8.205808 8.805915 10.089079 7.325660 5.423838 42 H 11.086978 12.243189 13.918273 11.567062 9.481678 43 H 9.720081 11.164961 13.133961 11.536914 9.226423 44 H 6.026943 7.105326 9.057738 8.292714 6.097782 45 H 4.824252 5.524338 7.339434 6.662756 4.587142 46 H 5.804905 6.869977 8.446135 6.371982 4.036504 47 H 5.371494 6.958560 8.857937 7.541266 5.154897 48 H 6.700661 8.106387 9.918051 8.081854 5.697035 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953017 2.522812 0.000000 44 H 4.472758 5.980393 4.525141 0.000000 45 H 4.562842 7.193157 6.080592 1.772827 0.000000 46 H 3.490851 6.395497 6.058333 4.762407 4.401567 47 H 4.892011 6.872572 5.984578 4.908075 4.821359 48 H 3.550089 5.131425 4.545187 4.413757 4.734834 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305668 0.0724291 0.0656209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9869556342 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= -0.000017 -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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 202. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 3009 2537. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 202. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2790 367. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 A.U. after 3 cycles NFock= 3 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 0.000000002 0.000000005 -0.000000034 2 9 0.000000196 0.000000699 0.000000406 3 9 0.000000096 0.000000859 0.000000186 4 8 0.000000041 0.000000139 -0.000000121 5 7 0.000000039 0.000000015 0.000000466 6 7 0.000000322 -0.000000303 0.000000551 7 7 0.000000284 -0.000000095 0.000000834 8 7 0.000000018 -0.000000161 -0.000000268 9 7 -0.000000410 -0.000001511 -0.000000770 10 6 0.000000288 -0.000000182 0.000000527 11 6 0.000000482 0.000000174 0.000000705 12 6 0.000000215 0.000000048 0.000000308 13 6 0.000000106 0.000000338 0.000000158 14 6 0.000000026 0.000000288 -0.000000070 15 6 -0.000000117 0.000000519 -0.000000256 16 6 -0.000000224 0.000000143 -0.000000205 17 6 -0.000000128 -0.000000223 -0.000000344 18 6 -0.000000296 -0.000000360 -0.000000058 19 6 -0.000000399 -0.000001293 -0.000000721 20 6 -0.000000203 -0.000000565 -0.000000386 21 6 -0.000000228 -0.000000805 -0.000000439 22 6 -0.000000237 -0.000001056 -0.000000528 23 6 -0.000000320 -0.000001068 -0.000000528 24 6 -0.000000317 -0.000000835 -0.000000583 25 6 -0.000000227 -0.000000606 -0.000000467 26 6 0.000000134 0.000000514 0.000000217 27 6 0.000000146 0.000000554 0.000000112 28 6 0.000000105 0.000000833 0.000000207 29 6 0.000000237 0.000000995 0.000000391 30 6 0.000000266 0.000000952 0.000000415 31 6 0.000000128 0.000000784 0.000000289 32 1 0.000000255 -0.000000444 0.000000642 33 1 0.000000345 0.000000328 0.000000769 34 1 -0.000000072 -0.000000067 0.000000004 35 1 0.000000046 0.000000482 0.000000065 36 1 -0.000000108 -0.000000386 -0.000000330 37 1 -0.000000172 -0.000000802 -0.000000341 38 1 -0.000000282 -0.000001223 -0.000000521 39 1 -0.000000334 -0.000000845 -0.000000638 40 1 -0.000000236 -0.000000420 -0.000000488 41 1 0.000000033 0.000000428 0.000000060 42 1 0.000000248 0.000001185 0.000000445 43 1 0.000000290 0.000001109 0.000000543 44 1 0.000000215 0.000000234 0.000000455 45 1 0.000000117 -0.000000074 0.000000338 46 1 -0.000000145 0.000000414 -0.000000381 47 1 -0.000000161 0.000000559 -0.000000395 48 1 -0.000000067 0.000000723 -0.000000223 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001511 RMS 0.000000480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000125 RMS 0.000000033 Search for a local minimum. Step number 204 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 204 DE= 2.73D-12 DEPred=-4.99D-12 R=-5.47D-01 Trust test=-5.47D-01 RLast= 4.78D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00208 0.00314 0.00342 0.00420 0.00693 Eigenvalues --- 0.00849 0.00956 0.01331 0.01483 0.01655 Eigenvalues --- 0.01805 0.01915 0.02037 0.02072 0.02078 Eigenvalues --- 0.02139 0.02150 0.02169 0.02184 0.02194 Eigenvalues --- 0.02203 0.02211 0.02219 0.02236 0.02242 Eigenvalues --- 0.02261 0.02269 0.02286 0.02295 0.02405 Eigenvalues --- 0.02449 0.02500 0.03199 0.04546 0.04780 Eigenvalues --- 0.04888 0.05064 0.05448 0.05546 0.05598 Eigenvalues --- 0.05845 0.05929 0.06537 0.06701 0.07449 Eigenvalues --- 0.07472 0.08510 0.08659 0.09840 0.12720 Eigenvalues --- 0.14921 0.15364 0.15819 0.15903 0.15961 Eigenvalues --- 0.15993 0.16001 0.16002 0.16010 0.16019 Eigenvalues --- 0.16028 0.16098 0.16137 0.16943 0.18126 Eigenvalues --- 0.19091 0.19489 0.20764 0.21668 0.22109 Eigenvalues --- 0.22191 0.22859 0.23070 0.23505 0.23795 Eigenvalues --- 0.24234 0.24562 0.24804 0.24900 0.25010 Eigenvalues --- 0.25114 0.25378 0.25755 0.26233 0.26706 Eigenvalues --- 0.27493 0.28591 0.29548 0.29970 0.30756 Eigenvalues --- 0.32719 0.33564 0.34462 0.34500 0.34552 Eigenvalues --- 0.34685 0.34731 0.34786 0.35066 0.35349 Eigenvalues --- 0.35419 0.35446 0.35482 0.35496 0.35556 Eigenvalues --- 0.35679 0.35915 0.35996 0.36440 0.37006 Eigenvalues --- 0.39749 0.40964 0.41539 0.42242 0.42531 Eigenvalues --- 0.42975 0.44035 0.45490 0.45689 0.46795 Eigenvalues --- 0.46915 0.46964 0.47452 0.47718 0.47839 Eigenvalues --- 0.48076 0.48761 0.49269 0.51544 0.51823 Eigenvalues --- 0.52971 0.54203 0.54352 0.56791 0.59576 Eigenvalues --- 0.62415 0.68012 1.26607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 204 203 202 201 200 199 198 197 196 195 RFO step: Lambda=-1.91547161D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08477190D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001646 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 -0.00000 0.00000 0.00000 0.00000 3.27903 R2 3.23777 -0.00000 0.00000 -0.00000 -0.00000 3.23777 R3 2.55707 0.00000 0.00000 0.00000 0.00000 2.55707 R4 2.53667 -0.00000 0.00000 0.00000 0.00000 2.53667 R5 2.64916 0.00000 0.00000 -0.00000 -0.00000 2.64916 R6 1.84578 0.00000 0.00000 0.00000 0.00000 1.84578 R7 2.54818 0.00000 0.00000 0.00000 0.00000 2.54818 R8 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R9 2.72919 -0.00000 0.00000 -0.00000 -0.00000 2.72919 R10 2.49586 0.00000 0.00000 -0.00000 -0.00000 2.49586 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49618 -0.00000 0.00000 -0.00000 -0.00000 2.49618 R13 2.46433 0.00000 0.00000 0.00000 0.00000 2.46433 R14 2.60306 0.00000 0.00000 0.00000 0.00000 2.60306 R15 2.19649 0.00000 0.00000 -0.00000 -0.00000 2.19649 R16 2.04433 -0.00000 0.00000 -0.00000 -0.00000 2.04433 R17 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R18 2.93360 -0.00000 0.00000 -0.00000 -0.00000 2.93360 R19 2.06229 0.00000 0.00000 0.00000 0.00000 2.06229 R20 2.06255 0.00000 0.00000 0.00000 0.00000 2.06255 R21 2.95554 0.00000 0.00000 0.00000 0.00000 2.95554 R22 2.87914 0.00000 0.00000 0.00000 0.00000 2.87914 R23 2.89676 -0.00000 0.00000 -0.00000 -0.00000 2.89676 R24 2.84058 0.00000 0.00000 -0.00000 -0.00000 2.84058 R25 2.06661 0.00000 0.00000 -0.00000 -0.00000 2.06661 R26 2.06442 0.00000 0.00000 0.00000 0.00000 2.06442 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59095 -0.00000 0.00000 -0.00000 -0.00000 2.59094 R30 2.04201 -0.00000 0.00000 -0.00000 -0.00000 2.04201 R31 2.77577 -0.00000 0.00000 -0.00000 -0.00000 2.77577 R32 2.70034 -0.00000 0.00000 0.00000 0.00000 2.70034 R33 2.64985 -0.00000 0.00000 -0.00000 -0.00000 2.64985 R34 2.64868 0.00000 0.00000 0.00000 0.00000 2.64868 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05052 -0.00000 0.00000 0.00000 0.00000 2.05052 R37 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64725 0.00000 0.00000 0.00000 0.00000 2.64725 R40 2.61851 -0.00000 0.00000 -0.00000 -0.00000 2.61851 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 2.63625 0.00000 0.00000 0.00000 0.00000 2.63625 R44 2.63798 0.00000 0.00000 0.00000 0.00000 2.63798 R45 2.61936 -0.00000 0.00000 0.00000 0.00000 2.61936 R46 2.04628 0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61876 -0.00000 0.00000 -0.00000 -0.00000 2.61876 R48 2.62818 -0.00000 0.00000 -0.00000 -0.00000 2.62818 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61715 -0.00000 0.00000 -0.00000 -0.00000 2.61715 R51 2.04927 -0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56465 0.00000 0.00000 0.00000 0.00000 1.56465 A2 1.85758 -0.00000 0.00000 0.00000 0.00000 1.85758 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.11036 0.00000 0.00000 0.00000 0.00000 2.11036 A5 2.25826 0.00000 0.00000 -0.00000 -0.00000 2.25826 A6 1.78747 -0.00000 0.00000 -0.00000 -0.00000 1.78747 A7 1.78454 0.00000 0.00000 -0.00000 -0.00000 1.78454 A8 1.96018 -0.00000 0.00000 -0.00000 -0.00000 1.96018 A9 2.01053 0.00000 0.00000 0.00000 0.00000 2.01053 A10 2.12142 -0.00000 0.00000 -0.00000 -0.00000 2.12142 A11 2.15121 -0.00000 0.00000 -0.00000 -0.00000 2.15121 A12 1.92827 0.00000 0.00000 0.00000 0.00000 1.92827 A13 2.14580 -0.00000 0.00000 -0.00000 -0.00000 2.14580 A14 2.20906 -0.00000 0.00000 -0.00000 -0.00000 2.20906 A15 1.96613 0.00000 0.00000 0.00000 0.00000 1.96613 A16 1.90001 -0.00000 0.00000 -0.00000 -0.00000 1.90001 A17 1.85811 -0.00000 0.00000 0.00000 0.00000 1.85811 A18 1.92877 -0.00000 0.00000 -0.00000 -0.00000 1.92877 A19 1.91261 -0.00000 0.00000 0.00000 0.00000 1.91261 A20 1.89580 0.00000 0.00000 -0.00000 -0.00000 1.89580 A21 1.91772 0.00000 0.00000 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0.00000 0.00000 0.01441 D103 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D104 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D105 -0.01260 -0.00000 0.00000 -0.00000 -0.00000 -0.01260 D106 3.12606 -0.00000 0.00000 -0.00000 -0.00000 3.12606 D107 -3.13848 -0.00000 0.00000 0.00000 0.00000 -3.13848 D108 0.00019 -0.00000 0.00000 0.00000 0.00000 0.00019 D109 3.14106 -0.00000 0.00000 -0.00000 -0.00000 3.14106 D110 -0.00037 -0.00000 0.00000 -0.00000 -0.00000 -0.00037 D111 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D112 -3.14090 0.00000 0.00000 0.00000 0.00000 -3.14090 D113 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14117 D114 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D115 0.00026 -0.00000 0.00000 -0.00000 -0.00000 0.00026 D116 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D117 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D118 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D120 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D121 3.13842 -0.00000 0.00000 -0.00000 -0.00000 3.13842 D122 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D123 -0.00389 0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14058 0.00000 0.00000 0.00000 0.00000 3.14058 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 0.000016 0.000004 NO Predicted change in Energy=-6.387649D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963929 7.975235 6.692537 2 9 0 -2.001262 10.812191 2.800645 3 9 0 2.380798 9.369821 -0.041605 4 8 0 1.081696 8.427953 4.472777 5 7 0 1.113056 11.199952 5.092892 6 7 0 2.115476 10.928000 5.952823 7 7 0 2.702479 12.609303 4.559580 8 7 0 -0.488442 7.381183 6.490045 9 7 0 3.763519 4.213863 11.973990 10 6 0 3.041948 11.797876 5.593173 11 6 0 1.480414 12.199223 4.271090 12 6 0 -0.110831 10.433495 5.113690 13 6 0 -0.055746 9.193707 4.181044 14 6 0 -1.351870 8.340589 4.376919 15 6 0 -1.362345 7.116072 3.454837 16 6 0 -1.474214 7.892836 5.806627 17 6 0 -2.183560 7.277740 8.049043 18 6 0 -0.863940 7.032996 7.768803 19 6 0 2.979738 4.694530 11.262891 20 6 0 0.123598 6.439554 8.679947 21 6 0 -0.114761 6.363678 10.059697 22 6 0 0.815705 5.790189 10.909672 23 6 0 2.015252 5.284742 10.389201 24 6 0 2.268863 5.362404 9.013678 25 6 0 1.328750 5.935236 8.172196 26 6 0 0.065416 9.648017 2.731834 27 6 0 1.181931 9.294132 1.974006 28 6 0 1.294472 9.726228 0.661791 29 6 0 0.328223 10.510806 0.052518 30 6 0 -0.790360 10.871022 0.796340 31 6 0 -0.900855 10.438655 2.107410 32 1 0 3.995473 11.851803 6.101305 33 1 0 0.834172 12.593243 3.499037 34 1 0 0.907117 7.988417 5.327387 35 1 0 -2.211776 8.973377 4.140050 36 1 0 -2.733601 7.070146 8.955699 37 1 0 -1.028453 6.771505 10.479526 38 1 0 0.624303 5.738322 11.976027 39 1 0 3.197533 4.971572 8.611792 40 1 0 1.519883 5.989446 7.106321 41 1 0 1.956957 8.682335 2.418514 42 1 0 0.450741 10.829934 -0.976321 43 1 0 -1.578962 11.482783 0.372262 44 1 0 -0.940226 11.085490 4.834446 45 1 0 -0.254947 10.108834 6.145724 46 1 0 -0.479315 6.499202 3.636940 47 1 0 -2.254894 6.511462 3.634821 48 1 0 -1.362585 7.423910 2.406342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911401 0.000000 3 F 8.709744 5.418604 0.000000 4 O 4.636740 4.240901 4.791078 0.000000 5 N 5.438700 3.886352 5.596393 2.840687 0.000000 6 N 5.921685 5.186248 6.199313 3.083743 1.348438 7 N 7.624452 5.333727 5.636367 4.485327 2.190196 8 N 2.553808 5.260429 7.406057 2.762323 4.370335 9 N 9.343459 12.685459 13.148017 9.012154 10.157750 10 C 7.203592 5.848398 6.171167 4.056385 2.080486 11 C 6.592243 4.025933 5.235986 3.797648 1.344936 12 C 4.083621 3.011199 5.823803 2.419728 1.444225 13 C 4.031103 2.882711 4.878374 1.401878 2.494510 14 C 2.845049 3.002527 5.874988 2.437019 3.842451 15 C 3.712941 3.807555 5.596035 2.954754 5.048654 16 C 1.735187 4.223309 7.158521 2.932265 4.259155 17 C 1.713355 6.330186 9.522014 4.977405 5.915255 18 C 2.540889 6.344951 8.774482 4.073719 5.332216 19 C 8.184030 11.569172 12.247804 7.977885 9.158269 20 C 3.980067 7.628969 9.473483 4.750996 6.042133 21 C 4.696024 8.720206 10.830559 6.075065 7.040329 22 C 6.069950 9.945458 11.627285 6.961477 7.949144 23 C 6.759905 10.211330 11.208176 6.764272 7.990904 24 C 6.292590 9.302468 9.903033 5.605955 7.126388 25 C 4.977759 7.982934 8.964916 4.467704 6.102939 26 C 5.259496 2.373014 3.623582 2.356324 3.013411 27 C 6.418113 3.622230 2.346423 2.646539 3.655727 28 C 7.587480 4.076257 1.342347 4.031676 4.673268 29 C 7.833086 3.615181 2.350270 4.944157 5.147451 30 C 6.919185 2.342432 3.607214 4.794723 4.710791 31 C 5.598938 1.353145 4.065700 3.683530 3.680831 32 H 7.988155 6.923582 6.819293 4.781731 3.122521 33 H 6.778643 3.420466 5.031764 4.284749 2.135278 34 H 4.104730 4.776693 5.736383 0.976743 3.226663 35 H 2.842043 2.284635 6.223756 3.354870 4.113399 36 H 2.448293 7.240435 10.601748 6.041251 6.839104 37 H 4.419991 8.731478 11.360829 6.578569 7.294726 38 H 6.767160 10.808578 12.676614 7.983863 8.800331 39 H 7.118227 9.742163 9.741301 5.792649 7.451203 40 H 4.921295 7.361805 7.953676 3.615782 5.600784 41 H 6.556095 4.511077 2.589298 2.247397 3.768669 42 H 8.866829 4.503122 2.594367 5.988346 6.116447 43 H 7.359816 2.554423 4.507282 5.764140 5.441627 44 H 4.149887 2.310160 6.143989 3.358791 2.072646 45 H 3.491394 3.838474 6.765821 2.722265 2.042162 46 H 4.205788 4.649471 5.472878 2.618293 5.172281 47 H 3.463378 4.388216 6.570842 3.938012 5.954074 48 H 4.608658 3.470422 4.877697 3.354514 5.254031 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432709 6.421987 0.000000 9 N 9.167886 11.250897 7.627892 0.000000 10 C 1.320751 1.357191 5.724964 9.937441 0.000000 11 C 2.201712 1.320921 5.658062 11.327542 2.085035 12 C 2.430046 3.599429 3.369503 10.037834 3.468639 13 C 3.295630 4.406517 2.967146 10.005780 4.286200 14 C 4.604417 5.890079 2.476140 10.045524 5.721691 15 C 5.732885 6.922344 3.169618 10.357281 6.774185 16 C 4.703134 6.422223 1.304069 8.888478 5.974163 17 C 6.016664 8.029650 2.305341 7.756306 7.332725 18 C 5.229317 7.356198 1.377481 6.858898 6.534019 19 C 8.234071 10.375687 6.482780 1.162331 9.088844 20 C 5.617022 7.854543 2.461083 5.390125 6.837877 21 C 6.532489 8.786123 3.730599 4.829831 7.710069 22 C 7.256505 9.507045 4.874953 3.508159 8.325481 23 C 7.178987 9.386477 5.085957 2.591288 8.153337 24 C 6.353599 8.517309 4.248166 3.509500 7.328902 25 C 5.520168 7.712412 2.867505 4.831651 6.630004 26 C 4.026894 4.366231 4.423737 11.341227 4.654987 27 C 4.401365 4.470752 5.181132 11.509709 4.777737 28 C 5.487561 5.048502 6.530434 12.823736 5.627071 29 C 6.179152 5.509482 7.204390 13.913096 6.302358 30 C 5.919159 5.420657 6.684939 13.783883 6.209288 31 C 4.911712 4.869175 5.359638 12.563989 5.435414 32 H 2.099964 2.150013 6.343742 9.637445 1.081812 33 H 3.230455 2.148390 6.153130 12.272730 3.145201 34 H 3.239205 5.016516 1.915227 8.159878 4.374942 35 H 5.082500 6.127468 3.320759 10.942017 6.139298 36 H 6.885772 8.919590 3.349169 7.712393 8.186268 37 H 6.903027 9.112930 4.071765 5.633644 8.106110 38 H 8.089211 10.321476 5.833797 3.489793 9.127104 39 H 6.612111 8.660280 4.888195 3.492683 7.465568 40 H 5.106330 7.190753 2.519940 5.646308 6.192266 41 H 4.190403 4.534429 4.924464 10.702244 4.578457 42 H 7.126990 6.235598 8.277836 14.915007 7.128080 43 H 6.715602 6.093719 7.445779 14.696237 6.979256 44 H 3.257742 3.958138 4.082525 10.968936 4.115929 45 H 2.515382 4.185040 2.759195 9.212352 3.745356 46 H 5.631208 6.950425 2.986332 9.629684 6.655981 47 H 6.631672 7.912926 3.468295 10.537647 7.735493 48 H 6.078905 6.931773 4.176432 11.319065 6.977635 11 12 13 14 15 11 C 0.000000 12 C 2.521871 0.000000 13 C 3.376540 1.552397 0.000000 14 C 4.787702 2.542295 1.564006 0.000000 15 C 5.880985 3.914509 2.559521 1.532902 0.000000 16 C 5.443590 2.965455 2.519293 1.503169 2.479273 17 C 7.205458 4.782394 4.812477 3.912269 4.669825 18 C 6.664825 4.379519 4.265426 3.667799 4.343456 19 C 10.365986 8.961027 8.922405 8.914773 9.256526 20 C 7.379211 5.359544 5.278035 4.930211 5.474256 21 C 8.372941 6.405186 6.524654 6.142685 6.763634 22 C 9.251396 7.484128 7.590639 7.340285 7.878860 23 C 9.248101 7.672086 7.623008 7.538119 7.927631 24 C 8.357983 6.825599 6.590678 6.593847 6.867440 25 C 7.381000 5.626828 5.335144 5.232167 5.557864 26 C 3.298513 2.514215 1.523577 2.534635 2.995327 27 C 3.715541 3.581479 2.532380 3.619859 3.661987 28 C 4.379192 4.721706 3.806811 4.767106 4.655395 29 C 4.687712 5.080768 4.350507 5.121816 5.094901 30 C 4.358259 4.392346 3.848281 4.420287 4.636208 31 C 3.667636 3.108357 2.562043 3.123455 3.614982 32 H 3.129842 4.455190 5.212030 6.625422 7.624774 33 H 1.081178 2.857385 3.579655 4.861535 5.901360 34 H 4.378963 2.657121 1.921961 2.475972 3.068859 35 H 4.904643 2.737497 2.167647 1.093602 2.154212 36 H 8.124710 5.740390 5.871776 4.948579 5.669386 37 H 8.619699 6.560823 6.817924 6.309392 7.041056 38 H 10.091690 8.347259 8.553590 8.271849 8.857519 39 H 8.604019 7.281112 6.931218 7.069759 7.210101 40 H 6.826524 5.136086 4.615966 4.607002 4.786425 41 H 4.003453 3.821817 2.723782 3.860114 3.813780 42 H 5.520009 6.128683 5.434352 6.172797 6.059308 43 H 5.007388 5.073219 4.697539 5.095315 5.349519 44 H 2.723467 1.091316 2.188169 2.813053 4.223481 45 H 3.300827 1.091453 2.176489 2.731044 4.174187 46 H 6.060769 4.218439 2.781334 2.167862 1.092443 47 H 6.834325 4.708121 3.511275 2.170684 1.092973 48 H 5.862043 4.237242 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735481 6.607680 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719644 3.026246 2.501490 3.716134 1.402242 22 C 5.975443 4.403589 3.772379 2.451178 2.423296 23 C 6.322856 5.203691 4.267625 1.428957 2.798838 24 C 5.540657 4.941973 3.762319 2.451604 2.423591 25 C 4.157490 3.762154 2.485095 3.717191 1.401621 26 C 3.860761 6.240899 5.750921 10.286362 6.758526 27 C 4.869058 7.231766 6.548129 10.520068 7.364667 28 C 6.123422 8.524277 7.900750 11.855017 8.744370 29 C 6.573608 8.983662 8.547366 12.904730 9.541986 30 C 5.868580 8.213062 7.959340 12.724440 9.089801 31 C 4.527046 6.851257 6.606909 11.483763 7.761479 32 H 6.758531 7.930712 7.043816 8.882581 7.136754 33 H 5.722538 7.619963 7.213240 11.281425 8.075558 34 H 2.430956 4.179086 3.163856 7.097581 3.775253 35 H 2.118737 4.261010 4.330079 9.797715 5.699552 36 H 3.489918 1.080586 2.214890 6.603706 2.938923 37 H 4.826185 2.738209 2.728271 4.581821 2.162382 38 H 6.863468 5.067060 4.646696 2.673227 3.406842 39 H 6.182876 5.881433 4.632026 2.674418 3.407154 40 H 3.778454 4.032854 2.685236 4.591847 2.151397 41 H 4.886262 7.128788 6.269240 9.755597 6.899045 42 H 7.638088 10.050613 9.624049 13.922547 10.612538 43 H 6.513910 8.773875 8.661447 13.618661 9.866635 44 H 3.379840 5.135998 5.003896 9.876001 6.124077 45 H 2.551911 3.918834 3.530727 8.121777 4.475399 46 H 2.763979 4.793456 4.183917 8.566039 5.079270 47 H 2.689684 4.480807 4.392785 9.428153 5.578144 48 H 3.434282 5.703985 5.399763 10.234439 6.521949 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426822 1.400862 0.000000 25 C 2.414528 2.788912 2.410298 1.385655 0.000000 26 C 8.032243 9.073192 9.026367 7.917273 6.706586 27 C 8.697549 9.605096 9.358693 8.136146 7.051333 28 C 10.080343 10.988207 10.717688 9.473458 8.413025 29 C 10.841519 11.849036 11.704906 10.515441 9.373691 30 C 10.323874 11.431264 11.449933 10.355112 9.124466 31 C 8.970076 10.101220 10.181089 9.138488 7.876139 32 H 7.917223 8.365076 8.089105 7.319521 6.812178 33 H 9.096715 10.059791 10.113530 9.206227 8.149361 34 H 5.106737 6.000206 5.844637 4.726418 3.533591 35 H 6.800751 8.070075 8.397957 7.541054 6.166347 36 H 2.928521 4.248985 5.272020 5.286246 4.290058 37 H 1.085087 2.132821 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158353 3.409018 3.873519 39 H 3.873716 3.409324 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394010 2.142933 1.084233 41 H 8.249598 9.042496 8.664808 7.390224 6.406720 42 H 11.918932 12.915458 12.742525 11.532542 10.412701 43 H 11.054208 12.213807 12.315565 11.266714 10.003452 44 H 7.090850 8.248144 8.557969 7.779328 6.543237 45 H 5.418951 6.518604 6.814159 6.092895 4.902408 46 H 6.434522 7.421079 7.300055 6.144436 4.914846 47 H 6.773555 7.929204 8.084593 7.121574 5.810536 48 H 7.826557 8.928640 8.928150 7.816272 6.534869 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395957 2.380279 2.723385 2.395500 1.384939 32 H 5.626310 5.611800 6.434423 7.199641 7.211712 33 H 3.139099 3.651135 4.059755 4.058450 3.593010 34 H 3.193686 3.609097 4.993778 5.875527 5.632161 35 H 2.761126 4.038796 4.995883 5.052049 4.099010 36 H 7.294958 8.307920 9.595262 10.023949 9.208583 37 H 8.336522 9.142937 10.512577 11.159992 10.517928 38 H 10.052520 10.629918 12.015176 12.846569 12.382701 39 H 8.139607 8.173578 9.456792 10.591376 10.572989 40 H 5.885300 6.113576 7.452940 8.462794 8.305593 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411441 3.870182 3.380227 2.164331 1.084430 44 H 2.738362 3.986807 4.924685 4.980568 4.046574 45 H 3.459716 4.486824 5.711446 6.134234 5.429872 46 H 3.321292 3.651947 4.734082 5.439960 5.222889 47 H 4.004647 4.723698 5.636633 5.958200 5.404406 48 H 2.663040 3.187350 3.924803 4.234176 3.847354 31 32 33 34 35 31 C 0.000000 32 H 6.474737 0.000000 33 H 3.096642 4.161173 0.000000 34 H 4.431782 5.006260 4.955059 0.000000 35 H 2.827929 7.117711 4.774110 3.479571 0.000000 36 H 7.848878 8.734544 8.544517 5.221370 5.204331 37 H 9.140930 8.379623 9.278428 5.636651 6.814502 38 H 11.036704 9.124242 10.903822 7.024765 8.939320 39 H 9.433598 7.367282 9.477110 5.013449 8.079081 40 H 7.116498 6.442503 7.555980 2.745173 5.623867 41 H 3.368759 5.269159 4.209914 3.169421 4.519594 42 H 3.389588 7.981362 4.825464 6.929591 6.059130 43 H 2.135596 8.002027 4.102811 6.553202 4.570974 44 H 2.802976 5.152989 2.684236 3.639716 2.561259 45 H 4.102921 4.594125 3.789910 2.552692 3.023437 46 H 4.246934 7.399133 6.235511 2.645292 3.062039 47 H 4.425975 8.583116 6.822670 3.878724 2.513591 48 H 3.064514 7.871962 5.722039 3.742021 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306244 0.000000 38 H 4.708679 2.457353 0.000000 39 H 6.300845 4.958543 4.304358 0.000000 40 H 4.762378 4.299319 4.957738 2.473261 0.000000 41 H 8.205808 8.805899 10.089065 7.325673 5.423856 42 H 11.086977 12.243173 13.918259 11.567073 9.481692 43 H 9.720080 11.164944 13.133947 11.536925 9.226437 44 H 6.026932 7.105292 9.057711 8.292731 6.097805 45 H 4.824242 5.524302 7.339406 6.662775 4.587170 46 H 5.804910 6.869984 8.446140 6.371972 4.036489 47 H 5.371502 6.958575 8.857948 7.541251 5.154877 48 H 6.700665 8.106391 9.918054 8.081847 5.697026 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953018 2.522813 0.000000 44 H 4.472757 5.980394 4.525142 0.000000 45 H 4.562841 7.193157 6.080593 1.772827 0.000000 46 H 3.490853 6.395500 6.058335 4.762405 4.401566 47 H 4.892012 6.872575 5.984581 4.908074 4.821360 48 H 3.550090 5.131429 4.545190 4.413757 4.734835 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305668 0.0724291 0.0656209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9870907519 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= 0.000018 0.000003 -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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2041. Iteration 1 A*A^-1 deviation from orthogonality is 3.27D-15 for 1331 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2041. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 3103 757. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 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 -0.000000086 0.000000114 -0.000000258 2 9 0.000000253 0.000000688 0.000000414 3 9 0.000000128 0.000000837 0.000000162 4 8 -0.000000021 0.000000134 0.000000077 5 7 0.000000478 0.000000045 0.000000457 6 7 0.000000061 -0.000000187 0.000000397 7 7 0.000000392 0.000000041 0.000000676 8 7 -0.000000191 -0.000000108 -0.000000117 9 7 -0.000000427 -0.000001506 -0.000000778 10 6 0.000000287 -0.000000354 0.000000782 11 6 0.000000167 0.000000048 0.000000705 12 6 0.000000062 0.000000159 0.000000409 13 6 0.000000020 0.000000211 0.000000075 14 6 -0.000000025 0.000000412 -0.000000036 15 6 -0.000000077 0.000000504 -0.000000304 16 6 0.000000008 0.000000065 -0.000000048 17 6 -0.000000073 -0.000000336 -0.000000155 18 6 0.000000014 -0.000000287 -0.000000521 19 6 -0.000000302 -0.000001347 -0.000000615 20 6 -0.000000195 -0.000000595 -0.000000419 21 6 -0.000000208 -0.000000831 -0.000000394 22 6 -0.000000382 -0.000001030 -0.000000463 23 6 -0.000000313 -0.000001052 -0.000000685 24 6 -0.000000272 -0.000000813 -0.000000613 25 6 -0.000000296 -0.000000558 -0.000000464 26 6 0.000000085 0.000000544 0.000000210 27 6 0.000000041 0.000000602 0.000000187 28 6 0.000000191 0.000000778 0.000000258 29 6 0.000000182 0.000001023 0.000000349 30 6 0.000000212 0.000000982 0.000000425 31 6 0.000000242 0.000000672 0.000000427 32 1 0.000000320 -0.000000418 0.000000660 33 1 0.000000399 0.000000297 0.000000761 34 1 -0.000000029 -0.000000007 -0.000000162 35 1 0.000000043 0.000000437 0.000000065 36 1 -0.000000210 -0.000000385 -0.000000259 37 1 -0.000000214 -0.000000846 -0.000000330 38 1 -0.000000300 -0.000001267 -0.000000504 39 1 -0.000000314 -0.000000810 -0.000000642 40 1 -0.000000214 -0.000000389 -0.000000429 41 1 0.000000041 0.000000425 0.000000020 42 1 0.000000244 0.000001191 0.000000414 43 1 0.000000298 0.000001112 0.000000530 44 1 0.000000232 0.000000220 0.000000491 45 1 0.000000169 -0.000000097 0.000000227 46 1 -0.000000182 0.000000404 -0.000000387 47 1 -0.000000162 0.000000566 -0.000000390 48 1 -0.000000075 0.000000711 -0.000000205 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001506 RMS 0.000000481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000160 RMS 0.000000046 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= 2.64D-11 DEPred=-6.39D-12 R=-4.13D+00 Trust test=-4.13D+00 RLast= 5.34D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 -1 0 0 -1 -1 -1 -1 Eigenvalues --- 0.00208 0.00314 0.00342 0.00420 0.00693 Eigenvalues --- 0.00849 0.00956 0.01331 0.01483 0.01655 Eigenvalues --- 0.01805 0.01915 0.02037 0.02072 0.02078 Eigenvalues --- 0.02139 0.02150 0.02169 0.02184 0.02194 Eigenvalues --- 0.02203 0.02211 0.02219 0.02236 0.02242 Eigenvalues --- 0.02261 0.02269 0.02286 0.02295 0.02405 Eigenvalues --- 0.02449 0.02500 0.03199 0.04546 0.04780 Eigenvalues --- 0.04888 0.05064 0.05448 0.05546 0.05598 Eigenvalues --- 0.05845 0.05929 0.06537 0.06701 0.07449 Eigenvalues --- 0.07472 0.08510 0.08659 0.09840 0.12720 Eigenvalues --- 0.14921 0.15364 0.15819 0.15903 0.15961 Eigenvalues --- 0.15993 0.16001 0.16002 0.16010 0.16019 Eigenvalues --- 0.16028 0.16098 0.16137 0.16943 0.18126 Eigenvalues --- 0.19091 0.19489 0.20764 0.21668 0.22109 Eigenvalues --- 0.22191 0.22859 0.23070 0.23505 0.23795 Eigenvalues --- 0.24234 0.24562 0.24804 0.24900 0.25010 Eigenvalues --- 0.25114 0.25378 0.25755 0.26233 0.26706 Eigenvalues --- 0.27493 0.28591 0.29548 0.29970 0.30756 Eigenvalues --- 0.32719 0.33564 0.34462 0.34500 0.34552 Eigenvalues --- 0.34685 0.34731 0.34786 0.35066 0.35349 Eigenvalues --- 0.35419 0.35446 0.35482 0.35496 0.35556 Eigenvalues --- 0.35679 0.35915 0.35996 0.36440 0.37006 Eigenvalues --- 0.39749 0.40964 0.41539 0.42242 0.42531 Eigenvalues --- 0.42975 0.44035 0.45490 0.45689 0.46795 Eigenvalues --- 0.46915 0.46964 0.47452 0.47718 0.47839 Eigenvalues --- 0.48076 0.48761 0.49269 0.51544 0.51823 Eigenvalues --- 0.52971 0.54203 0.54352 0.56791 0.59576 Eigenvalues --- 0.62415 0.68012 1.26607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 205 204 203 202 201 200 199 198 197 196 RFO step: Lambda=-4.60199769D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08477193D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002713 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 -0.00000 0.00000 -0.00000 -0.00000 3.27903 R2 3.23777 0.00000 0.00000 0.00000 0.00000 3.23777 R3 2.55707 -0.00000 0.00000 -0.00000 -0.00000 2.55707 R4 2.53667 0.00000 0.00000 -0.00000 -0.00000 2.53667 R5 2.64916 -0.00000 0.00000 0.00000 0.00000 2.64916 R6 1.84578 -0.00000 0.00000 -0.00000 -0.00000 1.84578 R7 2.54818 -0.00000 0.00000 -0.00000 -0.00000 2.54818 R8 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R9 2.72919 0.00000 0.00000 0.00000 0.00000 2.72919 R10 2.49586 -0.00000 0.00000 0.00000 0.00000 2.49586 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49618 0.00000 0.00000 0.00000 0.00000 2.49618 R13 2.46433 -0.00000 0.00000 0.00000 0.00000 2.46433 R14 2.60306 -0.00000 0.00000 -0.00000 -0.00000 2.60306 R15 2.19649 -0.00000 0.00000 0.00000 0.00000 2.19649 R16 2.04433 0.00000 0.00000 0.00000 0.00000 2.04433 R17 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R18 2.93360 -0.00000 0.00000 0.00000 0.00000 2.93361 R19 2.06229 -0.00000 0.00000 -0.00000 -0.00000 2.06229 R20 2.06255 -0.00000 0.00000 -0.00000 -0.00000 2.06255 R21 2.95554 -0.00000 0.00000 -0.00000 -0.00000 2.95554 R22 2.87914 -0.00000 0.00000 -0.00000 -0.00000 2.87914 R23 2.89676 0.00000 0.00000 0.00000 0.00000 2.89676 R24 2.84058 -0.00000 0.00000 0.00000 0.00000 2.84058 R25 2.06661 -0.00000 0.00000 0.00000 0.00000 2.06661 R26 2.06442 -0.00000 0.00000 -0.00000 -0.00000 2.06442 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06500 -0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59094 0.00000 0.00000 0.00000 0.00000 2.59095 R30 2.04201 0.00000 0.00000 0.00000 0.00000 2.04201 R31 2.77577 -0.00000 0.00000 0.00000 0.00000 2.77577 R32 2.70034 0.00000 0.00000 0.00000 0.00000 2.70034 R33 2.64985 0.00000 0.00000 0.00000 0.00000 2.64985 R34 2.64868 -0.00000 0.00000 -0.00000 -0.00000 2.64868 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05052 0.00000 0.00000 -0.00000 -0.00000 2.05052 R37 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64725 0.00000 0.00000 -0.00000 -0.00000 2.64725 R40 2.61851 -0.00000 0.00000 0.00000 0.00000 2.61851 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 2.63625 -0.00000 0.00000 0.00000 0.00000 2.63625 R44 2.63798 -0.00000 0.00000 -0.00000 -0.00000 2.63798 R45 2.61936 0.00000 0.00000 -0.00000 -0.00000 2.61936 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61876 0.00000 0.00000 0.00000 0.00000 2.61876 R48 2.62818 0.00000 0.00000 -0.00000 -0.00000 2.62818 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61715 0.00000 0.00000 0.00000 0.00000 2.61715 R51 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56465 -0.00000 0.00000 -0.00000 -0.00000 1.56465 A2 1.85758 0.00000 0.00000 -0.00000 -0.00000 1.85758 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.11036 -0.00000 0.00000 -0.00000 -0.00000 2.11036 A5 2.25826 0.00000 0.00000 0.00000 0.00000 2.25826 A6 1.78747 0.00000 0.00000 0.00000 0.00000 1.78747 A7 1.78454 -0.00000 0.00000 0.00000 0.00000 1.78454 A8 1.96018 0.00000 0.00000 0.00000 0.00000 1.96018 A9 2.01053 -0.00000 0.00000 -0.00000 -0.00000 2.01053 A10 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A11 2.15121 0.00000 0.00000 0.00000 0.00000 2.15121 A12 1.92827 -0.00000 0.00000 -0.00000 -0.00000 1.92827 A13 2.14580 0.00000 0.00000 0.00000 0.00000 2.14580 A14 2.20906 0.00000 0.00000 0.00000 0.00000 2.20906 A15 1.96613 -0.00000 0.00000 -0.00000 -0.00000 1.96613 A16 1.90001 0.00000 0.00000 0.00000 0.00000 1.90001 A17 1.85811 0.00000 0.00000 -0.00000 -0.00000 1.85811 A18 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A19 1.91261 0.00000 0.00000 -0.00000 -0.00000 1.91261 A20 1.89580 -0.00000 0.00000 0.00000 0.00000 1.89580 A21 1.91772 -0.00000 0.00000 -0.00000 -0.00000 1.91772 A22 1.92664 -0.00000 0.00000 0.00000 0.00000 1.92664 A23 1.87161 0.00000 0.00000 0.00000 0.00000 1.87161 A24 1.90814 0.00000 0.00000 0.00000 0.00000 1.90814 A25 1.91361 -0.00000 0.00000 0.00000 0.00000 1.91361 A26 1.92589 -0.00000 0.00000 -0.00000 -0.00000 1.92589 A27 1.94557 -0.00000 0.00000 0.00000 0.00000 1.94557 A28 1.92735 0.00000 0.00000 0.00000 0.00000 1.92735 A29 1.88481 0.00000 0.00000 0.00000 0.00000 1.88481 A30 1.91094 -0.00000 0.00000 -0.00000 -0.00000 1.91094 A31 1.90346 0.00000 0.00000 -0.00000 -0.00000 1.90346 A32 1.89059 -0.00000 0.00000 -0.00000 -0.00000 1.89059 A33 1.92333 0.00000 0.00000 0.00000 0.00000 1.92333 A34 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A35 1.93064 -0.00000 0.00000 0.00000 0.00000 1.93064 A36 1.89681 -0.00000 0.00000 -0.00000 -0.00000 1.89681 A37 1.89567 -0.00000 0.00000 0.00000 0.00000 1.89567 A38 1.88984 0.00000 0.00000 -0.00000 -0.00000 1.88984 A39 1.98237 0.00000 0.00000 0.00000 0.00000 1.98237 A40 2.14282 -0.00000 0.00000 -0.00000 -0.00000 2.14282 A41 2.15772 0.00000 0.00000 0.00000 0.00000 2.15772 A42 1.92753 -0.00000 0.00000 0.00000 0.00000 1.92753 A43 2.10675 -0.00000 0.00000 -0.00000 -0.00000 2.10674 A44 2.24865 0.00000 0.00000 0.00000 0.00000 2.24865 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08828 0.00000 0.00000 0.00000 0.00000 2.08828 A47 2.20485 -0.00000 0.00000 -0.00000 -0.00000 2.20485 A48 2.11523 -0.00000 0.00000 0.00000 0.00000 2.11523 A49 2.09293 -0.00000 0.00000 0.00000 0.00000 2.09293 A50 2.07503 0.00000 0.00000 -0.00000 -0.00000 2.07503 A51 2.10856 0.00000 0.00000 0.00000 0.00000 2.10856 A52 2.09844 0.00000 0.00000 0.00000 0.00000 2.09844 A53 2.07604 -0.00000 0.00000 -0.00000 -0.00000 2.07604 A54 2.09029 -0.00000 0.00000 0.00000 0.00000 2.09029 A55 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A56 2.09297 0.00000 0.00000 -0.00000 -0.00000 2.09297 A57 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09377 A58 2.09562 0.00000 0.00000 0.00000 0.00000 2.09562 A59 2.09378 -0.00000 0.00000 -0.00000 -0.00000 2.09378 A60 2.09023 -0.00000 0.00000 -0.00000 -0.00000 2.09023 A61 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A62 2.09994 0.00000 0.00000 -0.00000 -0.00000 2.09994 A63 2.10844 0.00000 0.00000 0.00000 0.00000 2.10844 A64 2.08255 -0.00000 0.00000 0.00000 0.00000 2.08255 A65 2.09216 -0.00000 0.00000 -0.00000 -0.00000 2.09216 A66 2.09985 0.00000 0.00000 0.00000 0.00000 2.09985 A67 2.14042 -0.00000 0.00000 -0.00000 -0.00000 2.14042 A68 2.04281 0.00000 0.00000 0.00000 0.00000 2.04281 A69 2.09460 0.00000 0.00000 0.00000 0.00000 2.09460 A70 2.08652 0.00000 0.00000 0.00000 0.00000 2.08652 A71 2.10207 -0.00000 0.00000 -0.00000 -0.00000 2.10207 A72 2.07032 0.00000 0.00000 0.00000 0.00000 2.07032 A73 2.07625 0.00000 0.00000 0.00000 0.00000 2.07626 A74 2.13661 -0.00000 0.00000 -0.00000 -0.00000 2.13661 A75 2.06268 -0.00000 0.00000 0.00000 0.00000 2.06268 A76 2.10028 0.00000 0.00000 0.00000 0.00000 2.10028 A77 2.12022 0.00000 0.00000 -0.00000 -0.00000 2.12022 A78 2.08244 -0.00000 0.00000 -0.00000 -0.00000 2.08244 A79 2.11981 -0.00000 0.00000 -0.00000 -0.00000 2.11981 A80 2.08094 0.00000 0.00000 0.00000 0.00000 2.08094 A81 2.08299 -0.00000 0.00000 -0.00000 -0.00000 2.08299 A82 2.05295 0.00000 0.00000 0.00000 0.00000 2.05295 A83 2.14724 0.00000 0.00000 0.00000 0.00000 2.14724 A84 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 A85 3.14243 0.00000 0.00000 0.00000 0.00000 3.14243 D1 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D2 3.11764 -0.00000 0.00000 -0.00001 -0.00001 3.11763 D3 0.00680 0.00000 0.00000 0.00000 0.00000 0.00680 D4 -3.11240 0.00000 0.00000 -0.00000 -0.00000 -3.11241 D5 1.26821 0.00000 0.00000 0.00000 0.00000 1.26821 D6 -0.83759 -0.00000 0.00000 0.00000 0.00000 -0.83759 D7 -2.93622 0.00000 0.00000 0.00000 0.00000 -2.93621 D8 0.00279 0.00000 0.00000 -0.00000 -0.00000 0.00279 D9 3.11014 0.00000 0.00000 0.00000 0.00000 3.11014 D10 -0.00386 0.00000 0.00000 0.00000 0.00000 -0.00386 D11 -3.13549 -0.00000 0.00000 -0.00000 -0.00000 -3.13549 D12 -3.10744 0.00000 0.00000 -0.00000 -0.00000 -3.10744 D13 0.04412 -0.00000 0.00000 -0.00000 -0.00000 0.04412 D14 -1.56805 -0.00000 0.00000 -0.00002 -0.00002 -1.56807 D15 2.56941 -0.00000 0.00000 -0.00002 -0.00002 2.56939 D16 0.52871 -0.00000 0.00000 -0.00002 -0.00002 0.52868 D17 1.53181 -0.00000 0.00000 -0.00001 -0.00001 1.53179 D18 -0.61391 -0.00000 0.00000 -0.00002 -0.00002 -0.61393 D19 -2.65462 -0.00000 0.00000 -0.00002 -0.00002 -2.65464 D20 -0.00092 -0.00000 0.00000 -0.00000 -0.00000 -0.00092 D21 3.13317 0.00000 0.00000 0.00000 0.00000 3.13317 D22 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D23 -3.13523 0.00000 0.00000 -0.00000 -0.00000 -3.13523 D24 0.00303 -0.00000 0.00000 -0.00000 -0.00000 0.00303 D25 3.13420 0.00000 0.00000 0.00000 0.00000 3.13421 D26 -0.00791 0.00000 0.00000 0.00000 0.00000 -0.00791 D27 -3.12469 0.00000 0.00000 0.00001 0.00001 -3.12469 D28 0.01347 -0.00000 0.00000 -0.00000 -0.00000 0.01347 D29 3.14091 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 1.34234 D67 0.30163 0.00000 0.00000 0.00001 0.00001 0.30164 D68 -2.86700 -0.00000 0.00000 0.00000 0.00000 -2.86700 D69 -0.01274 -0.00000 0.00000 0.00000 0.00000 -0.01274 D70 -3.13907 -0.00000 0.00000 0.00000 0.00000 -3.13907 D71 3.10414 0.00000 0.00000 0.00000 0.00000 3.10414 D72 -0.02219 0.00000 0.00000 0.00000 0.00000 -0.02219 D73 2.87541 0.00000 0.00000 0.00004 0.00004 2.87544 D74 -0.26763 0.00000 0.00000 0.00004 0.00004 -0.26759 D75 -0.28223 0.00000 0.00000 0.00004 0.00004 -0.28219 D76 2.85792 0.00000 0.00000 0.00004 0.00004 2.85796 D77 3.12990 -0.00000 0.00000 0.00000 0.00000 3.12990 D78 -0.03036 0.00000 0.00000 0.00000 0.00000 -0.03035 D79 -0.01026 -0.00000 0.00000 0.00000 0.00000 -0.01026 D80 3.11267 0.00000 0.00000 0.00000 0.00000 3.11267 D81 -3.13300 -0.00000 0.00000 -0.00000 -0.00000 -3.13300 D82 0.00040 0.00000 0.00000 -0.00000 -0.00000 0.00040 D83 0.00718 -0.00000 0.00000 -0.00000 -0.00000 0.00718 D84 3.14058 0.00000 0.00000 -0.00000 -0.00000 3.14057 D85 0.00622 0.00000 0.00000 0.00000 0.00000 0.00622 D86 3.13849 0.00000 0.00000 0.00000 0.00000 3.13849 D87 -3.11695 -0.00000 0.00000 -0.00000 -0.00000 -3.11695 D88 0.01532 -0.00000 0.00000 -0.00000 -0.00000 0.01532 D89 3.13930 -0.00000 0.00000 -0.00000 -0.00000 3.13930 D90 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D91 0.00699 -0.00000 0.00000 -0.00000 -0.00000 0.00699 D92 -3.13128 -0.00000 0.00000 -0.00000 -0.00000 -3.13128 D93 3.14085 -0.00000 0.00000 -0.00000 -0.00000 3.14085 D94 0.00273 -0.00000 0.00000 -0.00000 -0.00000 0.00272 D95 -0.00406 -0.00000 0.00000 0.00000 0.00000 -0.00406 D96 3.14100 -0.00000 0.00000 0.00000 0.00000 3.14100 D97 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00010 D98 -3.13346 -0.00000 0.00000 0.00000 0.00000 -3.13346 D99 3.13801 0.00000 0.00000 0.00000 0.00000 3.13801 D100 0.00466 -0.00000 0.00000 0.00000 0.00000 0.00466 D101 -3.12612 -0.00000 0.00000 -0.00000 -0.00000 -3.12612 D102 0.01441 -0.00000 0.00000 -0.00000 -0.00000 0.01441 D103 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D104 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D105 -0.01260 0.00000 0.00000 0.00000 0.00000 -0.01260 D106 3.12606 0.00000 0.00000 0.00000 0.00000 3.12607 D107 -3.13848 0.00000 0.00000 -0.00000 -0.00000 -3.13848 D108 0.00019 0.00000 0.00000 -0.00000 -0.00000 0.00019 D109 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D110 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D111 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D112 -3.14090 -0.00000 0.00000 -0.00000 -0.00000 -3.14090 D113 -3.14117 -0.00000 0.00000 -0.00000 -0.00000 -3.14117 D114 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D115 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D116 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D117 0.00007 -0.00000 0.00000 -0.00000 -0.00000 0.00007 D118 -3.14079 -0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D120 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D121 3.13842 0.00000 0.00000 0.00000 0.00000 3.13842 D122 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D123 -0.00389 -0.00000 0.00000 0.00000 0.00000 -0.00389 D124 3.14058 -0.00000 0.00000 -0.00000 -0.00000 3.14058 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 0.000027 0.000004 NO Predicted change in Energy=-1.712037D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963929 7.975236 6.692539 2 9 0 -2.001261 10.812198 2.800647 3 9 0 2.380783 9.369802 -0.041614 4 8 0 1.081694 8.427958 4.472778 5 7 0 1.113066 11.199952 5.092887 6 7 0 2.115474 10.928008 5.952833 7 7 0 2.702503 12.609286 4.559571 8 7 0 -0.488440 7.381193 6.490050 9 7 0 3.763520 4.213864 11.973992 10 6 0 3.041956 11.797873 5.593181 11 6 0 1.480439 12.199208 4.271073 12 6 0 -0.110826 10.433503 5.113686 13 6 0 -0.055747 9.193712 4.181044 14 6 0 -1.351871 8.340597 4.376924 15 6 0 -1.362354 7.116079 3.454843 16 6 0 -1.474213 7.892845 5.806633 17 6 0 -2.183561 7.277738 8.049044 18 6 0 -0.863940 7.032999 7.768805 19 6 0 2.979740 4.694531 11.262893 20 6 0 0.123598 6.439556 8.679950 21 6 0 -0.114782 6.363633 10.059693 22 6 0 0.815684 5.790143 10.909668 23 6 0 2.015253 5.284743 10.389203 24 6 0 2.268885 5.362451 9.013686 25 6 0 1.328772 5.935282 8.172205 26 6 0 0.065413 9.648017 2.731832 27 6 0 1.181923 9.294125 1.974002 28 6 0 1.294461 9.726216 0.661784 29 6 0 0.328213 10.510796 0.052513 30 6 0 -0.790365 10.871019 0.796337 31 6 0 -0.900857 10.438657 2.107409 32 1 0 3.995476 11.851803 6.101323 33 1 0 0.834208 12.593219 3.499006 34 1 0 0.907116 7.988423 5.327388 35 1 0 -2.211777 8.973387 4.140057 36 1 0 -2.733604 7.070142 8.955699 37 1 0 -1.028493 6.771422 10.479519 38 1 0 0.624264 5.738240 11.976018 39 1 0 3.197572 4.971654 8.611804 40 1 0 1.519922 5.989527 7.106334 41 1 0 1.956949 8.682326 2.418508 42 1 0 0.450729 10.829920 -0.976328 43 1 0 -1.578967 11.482782 0.372260 44 1 0 -0.940218 11.085502 4.834442 45 1 0 -0.254942 10.108845 6.145721 46 1 0 -0.479325 6.499206 3.636944 47 1 0 -2.254905 6.511473 3.634831 48 1 0 -1.362595 7.423916 2.406348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911406 0.000000 3 F 8.709741 5.418604 0.000000 4 O 4.636741 4.240900 4.791079 0.000000 5 N 5.438710 3.886354 5.596397 2.840682 0.000000 6 N 5.921686 5.186251 6.199338 3.083751 1.348438 7 N 7.624462 5.333734 5.636369 4.485316 2.190196 8 N 2.553808 5.260430 7.406055 2.762323 4.370333 9 N 9.343459 12.685463 13.148021 9.012158 10.157753 10 C 7.203596 5.848404 6.171191 4.056385 2.080486 11 C 6.592256 4.025939 5.235975 3.797633 1.344936 12 C 4.083632 3.011196 5.823805 2.419727 1.444226 13 C 4.031106 2.882710 4.878374 1.401878 2.494510 14 C 2.845047 3.002527 5.874986 2.437019 3.842451 15 C 3.712933 3.807554 5.596030 2.954757 5.048654 16 C 1.735187 4.223310 7.158519 2.932265 4.259155 17 C 1.713355 6.330191 9.522013 4.977407 5.915266 18 C 2.540889 6.344954 8.774482 4.073721 5.332221 19 C 8.184031 11.569175 12.247808 7.977889 9.158272 20 C 3.980067 7.628972 9.473484 4.750998 6.042138 21 C 4.696023 8.720223 10.830573 6.075082 7.040366 22 C 6.069949 9.945473 11.627299 6.961493 7.949176 23 C 6.759906 10.211333 11.208179 6.764275 7.990907 24 C 6.292592 9.302459 9.903022 5.605943 7.126359 25 C 4.977761 7.982923 8.964903 4.467689 6.102907 26 C 5.259497 2.373014 3.623582 2.356324 3.013413 27 C 6.418112 3.622230 2.346423 2.646540 3.655730 28 C 7.587478 4.076257 1.342347 4.031676 4.673272 29 C 7.833085 3.615181 2.350270 4.944158 5.147456 30 C 6.919186 2.342432 3.607214 4.794723 4.710795 31 C 5.598940 1.353145 4.065700 3.683530 3.680833 32 H 7.988155 6.923589 6.819328 4.781736 3.122521 33 H 6.778662 3.420471 5.031729 4.284726 2.135277 34 H 4.104730 4.776692 5.736383 0.976743 3.226658 35 H 2.842042 2.284636 6.223756 3.354870 4.113400 36 H 2.448293 7.240440 10.601747 6.041254 6.839117 37 H 4.419989 8.731507 11.360853 6.578597 7.294790 38 H 6.767158 10.808601 12.676635 7.983886 8.800381 39 H 7.118229 9.742144 9.741279 5.792626 7.451150 40 H 4.921300 7.361782 7.953648 3.615745 5.600717 41 H 6.556094 4.511077 2.589297 2.247398 3.768671 42 H 8.866828 4.503122 2.594368 5.988346 6.116452 43 H 7.359818 2.554423 4.507282 5.764140 5.441631 44 H 4.149902 2.310158 6.143989 3.358791 2.072648 45 H 3.491405 3.838470 6.765822 2.722263 2.042161 46 H 4.205780 4.649471 5.472873 2.618297 5.172281 47 H 3.463366 4.388215 6.570837 3.938015 5.954073 48 H 4.608651 3.470421 4.877691 3.354517 5.254030 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432705 6.421980 0.000000 9 N 9.167887 11.250889 7.627893 0.000000 10 C 1.320751 1.357191 5.724958 9.937435 0.000000 11 C 2.201712 1.320922 5.658058 11.327539 2.085035 12 C 2.430045 3.599430 3.369505 10.037842 3.468639 13 C 3.295637 4.406514 2.967147 10.005784 4.286204 14 C 4.604419 5.890077 2.476141 10.045526 5.721692 15 C 5.732892 6.922341 3.169621 10.357284 6.774188 16 C 4.703132 6.422222 1.304069 8.888480 5.974160 17 C 6.016667 8.029660 2.305341 7.756307 7.332729 18 C 5.229317 7.356199 1.377481 6.858899 6.534018 19 C 8.234071 10.375680 6.482781 1.162331 9.088838 20 C 5.617022 7.854543 2.461083 5.390125 6.837874 21 C 6.532524 8.786161 3.730603 4.829831 7.710104 22 C 7.256536 9.507077 4.874956 3.508159 8.325511 23 C 7.178988 9.386472 5.085958 2.591288 8.153332 24 C 6.353564 8.517263 4.248164 3.509501 7.328857 25 C 5.520129 7.712366 2.867501 4.831652 6.629958 26 C 4.026907 4.366232 4.423737 11.341231 4.654998 27 C 4.401385 4.470751 5.181131 11.509713 4.777754 28 C 5.487583 5.048506 6.530433 12.823741 5.627092 29 C 6.179171 5.509490 7.204390 13.913100 6.302378 30 C 5.919173 5.420666 6.684940 13.783887 6.209304 31 C 4.911722 4.869181 5.359638 12.563993 5.435425 32 H 2.099964 2.150014 6.343735 9.637436 1.081812 33 H 3.230454 2.148390 6.153126 12.272728 3.145201 34 H 3.239208 5.016505 1.915226 8.159882 4.374939 35 H 5.082500 6.127471 3.320759 10.942018 6.139300 36 H 6.885775 8.919603 3.349169 7.712395 8.186273 37 H 6.903088 9.113000 4.071773 5.633643 8.106175 38 H 8.089261 10.321532 5.833802 3.489793 9.127157 39 H 6.612051 8.660203 4.888191 3.492685 7.465492 40 H 5.106256 7.190669 2.519932 5.646308 6.192182 41 H 4.190427 4.534425 4.924463 10.702249 4.578474 42 H 7.127010 6.235607 8.277836 14.915012 7.128102 43 H 6.715613 6.093731 7.445780 14.696241 6.979270 44 H 3.257739 3.958142 4.082530 10.968944 4.115929 45 H 2.515375 4.185040 2.759197 9.212360 3.745351 46 H 5.631218 6.950420 2.986335 9.629688 6.655986 47 H 6.631676 7.912923 3.468297 10.537649 7.735495 48 H 6.078914 6.931771 4.176434 11.319068 6.977641 11 12 13 14 15 11 C 0.000000 12 C 2.521872 0.000000 13 C 3.376534 1.552397 0.000000 14 C 4.787699 2.542295 1.564005 0.000000 15 C 5.880978 3.914509 2.559521 1.532902 0.000000 16 C 5.443590 2.965458 2.519294 1.503169 2.479273 17 C 7.205472 4.782406 4.812481 3.912268 4.669818 18 C 6.664830 4.379528 4.265429 3.667799 4.343454 19 C 10.365984 8.961034 8.922409 8.914775 9.256528 20 C 7.379214 5.359552 5.278039 4.930213 5.474256 21 C 8.372980 6.405220 6.524673 6.142690 6.763628 22 C 9.251430 7.484157 7.590655 7.340290 7.878856 23 C 9.248101 7.672093 7.623012 7.538121 7.927633 24 C 8.357946 6.825584 6.590668 6.593845 6.867448 25 C 7.380962 5.626808 5.335131 5.232165 5.557872 26 C 3.298506 2.514215 1.523577 2.534634 2.995325 27 C 3.715529 3.581481 2.532380 3.619857 3.661983 28 C 4.379183 4.721707 3.806811 4.767104 4.655390 29 C 4.687709 5.080769 4.350507 5.121815 5.094897 30 C 4.358260 4.392345 3.848281 4.420286 4.636205 31 C 3.667636 3.108356 2.562042 3.123454 3.614980 32 H 3.129842 4.455190 5.212036 6.625423 7.624780 33 H 1.081178 2.857386 3.579642 4.861530 5.901346 34 H 4.378951 2.657121 1.921960 2.475971 3.068861 35 H 4.904645 2.737496 2.167646 1.093602 2.154212 36 H 8.124728 5.740403 5.871780 4.948578 5.669378 37 H 8.619768 6.560877 6.817955 6.309402 7.041046 38 H 10.091745 8.347301 8.553614 8.271856 8.857512 39 H 8.603954 7.281080 6.931197 7.069755 7.210114 40 H 6.826449 5.136040 4.615935 4.606996 4.786442 41 H 4.003439 3.821819 2.723783 3.860112 3.813776 42 H 5.520007 6.128684 5.434352 6.172796 6.059304 43 H 5.007392 5.073218 4.697539 5.095314 5.349517 44 H 2.723473 1.091316 2.188170 2.813056 4.223483 45 H 3.300829 1.091452 2.176488 2.731043 4.174186 46 H 6.060760 4.218441 2.781335 2.167862 1.092443 47 H 6.834320 4.708121 3.511275 2.170683 1.092973 48 H 5.862035 4.237242 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735482 6.607681 5.696574 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719647 3.026242 2.501491 3.716134 1.402242 22 C 5.975446 4.403586 3.772379 2.451178 2.423296 23 C 6.322857 5.203691 4.267626 1.428957 2.798839 24 C 5.540656 4.941977 3.762320 2.451604 2.423591 25 C 4.157489 3.762158 2.485095 3.717191 1.401621 26 C 3.860761 6.240901 5.750923 10.286366 6.758528 27 C 4.869056 7.231766 6.548129 10.520072 7.364669 28 C 6.123420 8.524277 7.900751 11.855021 8.744371 29 C 6.573607 8.983663 8.547367 12.904734 9.541988 30 C 5.868580 8.213064 7.959342 12.724444 9.089804 31 C 4.527047 6.851260 6.606911 11.483767 7.761482 32 H 6.758527 7.930711 7.043812 8.882571 7.136748 33 H 5.722540 7.619981 7.213247 11.281423 8.075562 34 H 2.430955 4.179087 3.163857 7.097585 3.775256 35 H 2.118737 4.261009 4.330079 9.797716 5.699552 36 H 3.489917 1.080586 2.214891 6.603709 2.938925 37 H 4.826191 2.738201 2.728272 4.581820 2.162382 38 H 6.863471 5.067056 4.646696 2.673227 3.406842 39 H 6.182874 5.881438 4.632027 2.674419 3.407154 40 H 3.778451 4.032861 2.685237 4.591847 2.151397 41 H 4.886261 7.128789 6.269240 9.755601 6.899047 42 H 7.638087 10.050613 9.624049 13.922551 10.612540 43 H 6.513910 8.773878 8.661450 13.618665 9.866638 44 H 3.379847 5.136014 5.003907 9.876009 6.124087 45 H 2.551912 3.918849 3.530737 8.121786 4.475409 46 H 2.763979 4.793449 4.183914 8.566042 5.079269 47 H 2.689682 4.480796 4.392780 9.428155 5.578142 48 H 3.434282 5.703979 5.399762 10.234442 6.521949 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426822 1.400862 0.000000 25 C 2.414528 2.788911 2.410298 1.385655 0.000000 26 C 8.032260 9.073207 9.026370 7.917263 6.706574 27 C 8.697565 9.605111 9.358696 8.136135 7.051320 28 C 10.080359 10.988222 10.717691 9.473448 8.413013 29 C 10.841535 11.849051 11.704909 10.515431 9.373679 30 C 10.323890 11.431280 11.449936 10.355103 9.124454 31 C 8.970093 10.101235 10.181092 9.138479 7.876127 32 H 7.917255 8.365105 8.089096 7.319471 6.812128 33 H 9.096754 10.059825 10.113530 9.206193 8.149325 34 H 5.106754 6.000220 5.844640 4.726408 3.533577 35 H 6.800757 8.070080 8.397958 7.541051 6.166343 36 H 2.928513 4.248981 5.272023 5.286253 4.290066 37 H 1.085087 2.132820 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158354 3.409018 3.873519 39 H 3.873716 3.409324 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394009 2.142933 1.084233 41 H 8.249613 9.042511 8.664811 7.390213 6.406706 42 H 11.918947 12.915473 12.742528 11.532532 10.412689 43 H 11.054225 12.213822 12.315569 11.266705 10.003441 44 H 7.090885 8.248175 8.557978 7.779315 6.543221 45 H 5.418988 6.518635 6.814167 6.092879 4.902388 46 H 6.434514 7.421073 7.300057 6.144447 4.914857 47 H 6.773540 7.929192 8.084594 7.121588 5.810551 48 H 7.826553 8.928637 8.928152 7.816278 6.534876 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395956 2.380279 2.723385 2.395500 1.384939 32 H 5.626325 5.611824 6.434452 7.199668 7.211732 33 H 3.139079 3.651104 4.059724 4.058427 3.592997 34 H 3.193685 3.609097 4.993778 5.875526 5.632160 35 H 2.761126 4.038796 4.995883 5.052049 4.099010 36 H 7.294961 8.307921 9.595262 10.023949 9.208585 37 H 8.336551 9.142964 10.512604 11.160020 10.517957 38 H 10.052544 10.629940 12.015198 12.846591 12.382724 39 H 8.139586 8.173556 9.456771 10.591355 10.572969 40 H 5.885271 6.113547 7.452913 8.462769 8.305568 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411440 3.870182 3.380227 2.164331 1.084429 44 H 2.738362 3.986808 4.924685 4.980568 4.046573 45 H 3.459715 4.486825 5.711446 6.134234 5.429871 46 H 3.321291 3.651944 4.734078 5.439956 5.222886 47 H 4.004645 4.723695 5.636628 5.958195 5.404402 48 H 2.663038 3.187347 3.924798 4.234171 3.847350 31 32 33 34 35 31 C 0.000000 32 H 6.474751 0.000000 33 H 3.096632 4.161173 0.000000 34 H 4.431781 5.006260 4.955041 0.000000 35 H 2.827930 7.117712 4.774113 3.479570 0.000000 36 H 7.848881 8.734545 8.544540 5.221372 5.204330 37 H 9.140959 8.379686 9.278498 5.636677 6.814513 38 H 11.036727 9.124295 10.903877 7.024785 8.939328 39 H 9.433579 7.367199 9.477048 5.013429 8.079075 40 H 7.116473 6.442414 7.555910 2.745135 5.623860 41 H 3.368759 5.269184 4.209882 3.169422 4.519594 42 H 3.389588 7.981392 4.825442 6.929591 6.059130 43 H 2.135596 8.002046 4.102806 6.553201 4.570974 44 H 2.802975 5.152987 2.684248 3.639717 2.561262 45 H 4.102919 4.594119 3.789916 2.552692 3.023434 46 H 4.246933 7.399141 6.235494 2.645296 3.062039 47 H 4.425972 8.583120 6.822660 3.878725 2.513590 48 H 3.064511 7.871972 5.722022 3.742023 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306224 0.000000 38 H 4.708670 2.457352 0.000000 39 H 6.300855 4.958543 4.304358 0.000000 40 H 4.762390 4.299320 4.957737 2.473260 0.000000 41 H 8.205808 8.805925 10.089087 7.325650 5.423825 42 H 11.086977 12.243200 13.918282 11.567053 9.481667 43 H 9.720082 11.164973 13.133970 11.536906 9.226414 44 H 6.026949 7.105348 9.057754 8.292702 6.097766 45 H 4.824257 5.524362 7.339451 6.662743 4.587123 46 H 5.804902 6.869972 8.446131 6.371987 4.036512 47 H 5.371490 6.958550 8.857929 7.541274 5.154908 48 H 6.700658 8.106384 9.918049 8.081857 5.697039 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953017 2.522812 0.000000 44 H 4.472759 5.980394 4.525141 0.000000 45 H 4.562843 7.193157 6.080592 1.772827 0.000000 46 H 3.490850 6.395496 6.058333 4.762408 4.401567 47 H 4.892009 6.872570 5.984577 4.908076 4.821359 48 H 3.550087 5.131423 4.545186 4.413758 4.734834 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305668 0.0724291 0.0656208 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9868787983 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= -0.000031 -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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 378. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2269 259. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 378. Iteration 1 A^-1*A deviation from orthogonality is 2.70D-15 for 2842 2413. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 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 -0.000000080 -0.000000005 0.000000010 2 9 0.000000189 0.000000703 0.000000386 3 9 0.000000110 0.000000861 0.000000173 4 8 0.000000019 0.000000109 -0.000000141 5 7 -0.000000062 -0.000000031 0.000000575 6 7 0.000000373 -0.000000266 0.000000503 7 7 0.000000342 -0.000000051 0.000000834 8 7 -0.000000125 -0.000000087 -0.000000370 9 7 -0.000000460 -0.000001476 -0.000000818 10 6 0.000000236 -0.000000243 0.000000534 11 6 0.000000461 0.000000131 0.000000707 12 6 0.000000334 0.000000019 0.000000284 13 6 0.000000129 0.000000420 0.000000174 14 6 -0.000000006 0.000000249 -0.000000039 15 6 -0.000000129 0.000000533 -0.000000240 16 6 -0.000000007 0.000000062 -0.000000173 17 6 -0.000000180 -0.000000177 -0.000000362 18 6 -0.000000247 -0.000000389 -0.000000072 19 6 -0.000000301 -0.000001357 -0.000000644 20 6 -0.000000224 -0.000000558 -0.000000365 21 6 -0.000000235 -0.000000805 -0.000000462 22 6 -0.000000189 -0.000001074 -0.000000535 23 6 -0.000000399 -0.000001028 -0.000000516 24 6 -0.000000349 -0.000000819 -0.000000621 25 6 -0.000000187 -0.000000622 -0.000000475 26 6 0.000000176 0.000000505 0.000000186 27 6 0.000000126 0.000000546 0.000000136 28 6 0.000000080 0.000000837 0.000000215 29 6 0.000000254 0.000000997 0.000000373 30 6 0.000000247 0.000000946 0.000000454 31 6 0.000000132 0.000000790 0.000000267 32 1 0.000000249 -0.000000434 0.000000636 33 1 0.000000330 0.000000362 0.000000750 34 1 -0.000000062 -0.000000059 0.000000012 35 1 0.000000063 0.000000491 0.000000060 36 1 -0.000000103 -0.000000404 -0.000000297 37 1 -0.000000173 -0.000000793 -0.000000339 38 1 -0.000000275 -0.000001225 -0.000000518 39 1 -0.000000326 -0.000000851 -0.000000619 40 1 -0.000000243 -0.000000419 -0.000000484 41 1 0.000000029 0.000000436 0.000000067 42 1 0.000000255 0.000001185 0.000000442 43 1 0.000000284 0.000001114 0.000000540 44 1 0.000000225 0.000000227 0.000000441 45 1 0.000000086 -0.000000035 0.000000347 46 1 -0.000000143 0.000000425 -0.000000384 47 1 -0.000000158 0.000000551 -0.000000404 48 1 -0.000000065 0.000000713 -0.000000229 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001476 RMS 0.000000481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000122 RMS 0.000000039 Search for a local minimum. Step number 206 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 206 DE= -2.00D-11 DEPred=-1.71D-11 R= 1.17D+00 Trust test= 1.17D+00 RLast= 8.92D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00208 0.00314 0.00342 0.00420 0.00693 Eigenvalues --- 0.00849 0.00956 0.01331 0.01483 0.01655 Eigenvalues --- 0.01805 0.01915 0.02037 0.02072 0.02078 Eigenvalues --- 0.02139 0.02150 0.02169 0.02184 0.02194 Eigenvalues --- 0.02203 0.02211 0.02219 0.02236 0.02242 Eigenvalues --- 0.02261 0.02269 0.02286 0.02295 0.02405 Eigenvalues --- 0.02449 0.02500 0.03199 0.04546 0.04780 Eigenvalues --- 0.04888 0.05064 0.05448 0.05546 0.05598 Eigenvalues --- 0.05845 0.05929 0.06537 0.06701 0.07449 Eigenvalues --- 0.07472 0.08510 0.08659 0.09840 0.12720 Eigenvalues --- 0.14921 0.15364 0.15819 0.15903 0.15961 Eigenvalues --- 0.15993 0.16001 0.16002 0.16010 0.16019 Eigenvalues --- 0.16028 0.16098 0.16137 0.16943 0.18126 Eigenvalues --- 0.19091 0.19489 0.20764 0.21668 0.22109 Eigenvalues --- 0.22191 0.22859 0.23070 0.23505 0.23795 Eigenvalues --- 0.24234 0.24562 0.24804 0.24900 0.25010 Eigenvalues --- 0.25114 0.25378 0.25755 0.26233 0.26706 Eigenvalues --- 0.27493 0.28591 0.29548 0.29970 0.30756 Eigenvalues --- 0.32719 0.33564 0.34462 0.34500 0.34552 Eigenvalues --- 0.34685 0.34731 0.34786 0.35066 0.35349 Eigenvalues --- 0.35419 0.35446 0.35482 0.35496 0.35556 Eigenvalues --- 0.35679 0.35915 0.35996 0.36440 0.37006 Eigenvalues --- 0.39749 0.40964 0.41539 0.42242 0.42531 Eigenvalues --- 0.42975 0.44035 0.45490 0.45689 0.46795 Eigenvalues --- 0.46915 0.46964 0.47452 0.47718 0.47839 Eigenvalues --- 0.48076 0.48761 0.49269 0.51544 0.51823 Eigenvalues --- 0.52971 0.54203 0.54352 0.56791 0.59576 Eigenvalues --- 0.62415 0.68012 1.26607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 206 205 204 203 202 201 200 199 198 197 RFO step: Lambda=-2.90505122D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08477188D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002022 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 0.00000 0.00000 0.00000 0.00000 3.27903 R2 3.23777 -0.00000 0.00000 -0.00000 -0.00000 3.23777 R3 2.55707 0.00000 0.00000 0.00000 0.00000 2.55707 R4 2.53667 -0.00000 0.00000 0.00000 0.00000 2.53667 R5 2.64916 0.00000 0.00000 -0.00000 -0.00000 2.64916 R6 1.84578 0.00000 0.00000 0.00000 0.00000 1.84578 R7 2.54818 0.00000 0.00000 0.00000 0.00000 2.54818 R8 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R9 2.72919 -0.00000 0.00000 -0.00000 -0.00000 2.72919 R10 2.49586 -0.00000 0.00000 -0.00000 -0.00000 2.49586 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49618 -0.00000 0.00000 -0.00000 -0.00000 2.49618 R13 2.46433 -0.00000 0.00000 -0.00000 -0.00000 2.46433 R14 2.60306 0.00000 0.00000 0.00000 0.00000 2.60306 R15 2.19649 -0.00000 0.00000 -0.00000 -0.00000 2.19649 R16 2.04433 -0.00000 0.00000 -0.00000 -0.00000 2.04433 R17 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R18 2.93361 -0.00000 0.00000 -0.00000 -0.00000 2.93360 R19 2.06229 0.00000 0.00000 0.00000 0.00000 2.06229 R20 2.06255 0.00000 0.00000 0.00000 0.00000 2.06255 R21 2.95554 0.00000 0.00000 0.00000 0.00000 2.95554 R22 2.87914 0.00000 0.00000 0.00000 0.00000 2.87914 R23 2.89676 -0.00000 0.00000 -0.00000 -0.00000 2.89676 R24 2.84058 0.00000 0.00000 -0.00000 -0.00000 2.84058 R25 2.06661 0.00000 0.00000 -0.00000 -0.00000 2.06661 R26 2.06442 0.00000 0.00000 -0.00000 -0.00000 2.06442 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59095 -0.00000 0.00000 -0.00000 -0.00000 2.59094 R30 2.04201 -0.00000 0.00000 0.00000 0.00000 2.04201 R31 2.77577 -0.00000 0.00000 -0.00000 -0.00000 2.77577 R32 2.70034 0.00000 0.00000 0.00000 0.00000 2.70034 R33 2.64985 -0.00000 0.00000 -0.00000 -0.00000 2.64985 R34 2.64868 0.00000 0.00000 0.00000 0.00000 2.64868 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05052 -0.00000 0.00000 0.00000 0.00000 2.05052 R37 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R38 2.04967 -0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64725 0.00000 0.00000 0.00000 0.00000 2.64725 R40 2.61851 -0.00000 0.00000 -0.00000 -0.00000 2.61851 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 2.63625 0.00000 0.00000 -0.00000 -0.00000 2.63625 R44 2.63798 0.00000 0.00000 0.00000 0.00000 2.63798 R45 2.61936 0.00000 0.00000 0.00000 0.00000 2.61936 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61876 -0.00000 0.00000 -0.00000 -0.00000 2.61876 R48 2.62818 0.00000 0.00000 0.00000 0.00000 2.62818 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61715 -0.00000 0.00000 -0.00000 -0.00000 2.61715 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56465 0.00000 0.00000 0.00000 0.00000 1.56465 A2 1.85758 -0.00000 0.00000 0.00000 0.00000 1.85758 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.11036 0.00000 0.00000 0.00000 0.00000 2.11036 A5 2.25826 -0.00000 0.00000 -0.00000 -0.00000 2.25826 A6 1.78747 -0.00000 0.00000 -0.00000 -0.00000 1.78747 A7 1.78454 0.00000 0.00000 -0.00000 -0.00000 1.78454 A8 1.96018 0.00000 0.00000 -0.00000 -0.00000 1.96018 A9 2.01053 0.00000 0.00000 0.00000 0.00000 2.01053 A10 2.12142 -0.00000 0.00000 -0.00000 -0.00000 2.12142 A11 2.15121 -0.00000 0.00000 -0.00000 -0.00000 2.15121 A12 1.92827 0.00000 0.00000 0.00000 0.00000 1.92827 A13 2.14580 -0.00000 0.00000 -0.00000 -0.00000 2.14580 A14 2.20906 -0.00000 0.00000 -0.00000 -0.00000 2.20906 A15 1.96613 0.00000 0.00000 0.00000 0.00000 1.96613 A16 1.90001 -0.00000 0.00000 -0.00000 -0.00000 1.90001 A17 1.85811 -0.00000 0.00000 0.00000 0.00000 1.85811 A18 1.92877 -0.00000 0.00000 -0.00000 -0.00000 1.92877 A19 1.91261 -0.00000 0.00000 0.00000 0.00000 1.91261 A20 1.89580 -0.00000 0.00000 -0.00000 -0.00000 1.89580 A21 1.91772 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000117 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-9.957826D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963930 7.975235 6.692537 2 9 0 -2.001262 10.812193 2.800645 3 9 0 2.380794 9.369816 -0.041607 4 8 0 1.081695 8.427954 4.472777 5 7 0 1.113058 11.199951 5.092892 6 7 0 2.115476 10.928001 5.952826 7 7 0 2.702485 12.609298 4.559579 8 7 0 -0.488442 7.381185 6.490046 9 7 0 3.763520 4.213865 11.973990 10 6 0 3.041950 11.797874 5.593176 11 6 0 1.480421 12.199219 4.271087 12 6 0 -0.110830 10.433497 5.113689 13 6 0 -0.055746 9.193708 4.181044 14 6 0 -1.351871 8.340591 4.376920 15 6 0 -1.362348 7.116074 3.454838 16 6 0 -1.474215 7.892838 5.806629 17 6 0 -2.183560 7.277739 8.049043 18 6 0 -0.863940 7.032997 7.768803 19 6 0 2.979740 4.694532 11.262891 20 6 0 0.123597 6.439555 8.679947 21 6 0 -0.114766 6.363666 10.059696 22 6 0 0.815700 5.790178 10.909671 23 6 0 2.015252 5.284743 10.389201 24 6 0 2.268869 5.362417 9.013679 25 6 0 1.328756 5.935248 8.172198 26 6 0 0.065415 9.648017 2.731833 27 6 0 1.181929 9.294130 1.974005 28 6 0 1.294469 9.726225 0.661789 29 6 0 0.328221 10.510804 0.052517 30 6 0 -0.790361 10.871021 0.796339 31 6 0 -0.900856 10.438656 2.107409 32 1 0 3.995474 11.851801 6.101310 33 1 0 0.834182 12.593237 3.499031 34 1 0 0.907117 7.988419 5.327388 35 1 0 -2.211777 8.973379 4.140052 36 1 0 -2.733602 7.070145 8.955699 37 1 0 -1.028463 6.771484 10.479524 38 1 0 0.624293 5.738302 11.976024 39 1 0 3.197544 4.971594 8.611795 40 1 0 1.519893 5.989467 7.106324 41 1 0 1.956955 8.682332 2.418513 42 1 0 0.450739 10.829931 -0.976323 43 1 0 -1.578963 11.482783 0.372261 44 1 0 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6.330188 9.522013 4.977405 5.915258 18 C 2.540889 6.344952 8.774482 4.073719 5.332217 19 C 8.184030 11.569173 12.247804 7.977886 9.158268 20 C 3.980067 7.628970 9.473483 4.750996 6.042133 21 C 4.696024 8.720210 10.830562 6.075068 7.040337 22 C 6.069950 9.945461 11.627287 6.961480 7.949150 23 C 6.759905 10.211330 11.208176 6.764272 7.990903 24 C 6.292591 9.302465 9.903029 5.605951 7.126379 25 C 4.977760 7.982931 8.964911 4.467699 6.102930 26 C 5.259497 2.373014 3.623582 2.356324 3.013412 27 C 6.418113 3.622230 2.346423 2.646539 3.655728 28 C 7.587480 4.076257 1.342347 4.031676 4.673269 29 C 7.833086 3.615181 2.350270 4.944157 5.147453 30 C 6.919186 2.342432 3.607214 4.794723 4.710792 31 C 5.598939 1.353145 4.065700 3.683530 3.680832 32 H 7.988155 6.923585 6.819302 4.781732 3.122521 33 H 6.778649 3.420468 5.031756 4.284744 2.135278 34 H 4.104730 4.776693 5.736383 0.976743 3.226661 35 H 2.842043 2.284636 6.223756 3.354870 4.113399 36 H 2.448293 7.240437 10.601748 6.041252 6.839107 37 H 4.419990 8.731485 11.360834 6.578576 7.294741 38 H 6.767159 10.808584 12.676618 7.983868 8.800342 39 H 7.118227 9.742157 9.741294 5.792642 7.451187 40 H 4.921296 7.361799 7.953668 3.615771 5.600765 41 H 6.556095 4.511077 2.589298 2.247397 3.768669 42 H 8.866829 4.503122 2.594367 5.988346 6.116449 43 H 7.359817 2.554423 4.507282 5.764140 5.441629 44 H 4.149891 2.310159 6.143988 3.358791 2.072646 45 H 3.491396 3.838473 6.765822 2.722265 2.042161 46 H 4.205786 4.649471 5.472876 2.618294 5.172280 47 H 3.463375 4.388216 6.570841 3.938013 5.954074 48 H 4.608657 3.470421 4.877696 3.354515 5.254031 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432707 6.421984 0.000000 9 N 9.167883 11.250892 7.627892 0.000000 10 C 1.320751 1.357191 5.724962 9.937436 0.000000 11 C 2.201712 1.320921 5.658061 11.327538 2.085035 12 C 2.430045 3.599429 3.369504 10.037835 3.468639 13 C 3.295631 4.406516 2.967146 10.005780 4.286201 14 C 4.604417 5.890079 2.476140 10.045524 5.721691 15 C 5.732887 6.922343 3.169619 10.357282 6.774185 16 C 4.703133 6.422223 1.304069 8.888479 5.974162 17 C 6.016664 8.029652 2.305341 7.756307 7.332725 18 C 5.229316 7.356198 1.377481 6.858899 6.534018 19 C 8.234068 10.375682 6.482780 1.162331 9.088839 20 C 5.617020 7.854541 2.461083 5.390125 6.837874 21 C 6.532496 8.786131 3.730600 4.829832 7.710075 22 C 7.256511 9.507051 4.874954 3.508159 8.325486 23 C 7.178985 9.386473 5.085958 2.591289 8.153333 24 C 6.353587 8.517294 4.248166 3.509500 7.328888 25 C 5.520156 7.712398 2.867504 4.831652 6.629990 26 C 4.026897 4.366232 4.423737 11.341227 4.654990 27 C 4.401370 4.470751 5.181131 11.509709 4.777741 28 C 5.487566 5.048503 6.530433 12.823736 5.627077 29 C 6.179157 5.509484 7.204390 13.913096 6.302363 30 C 5.919163 5.420660 6.684939 13.783883 6.209292 31 C 4.911715 4.869177 5.359638 12.563989 5.435417 32 H 2.099964 2.150013 6.343739 9.637439 1.081812 33 H 3.230455 2.148390 6.153129 12.272727 3.145201 34 H 3.239205 5.016513 1.915226 8.159878 4.374941 35 H 5.082500 6.127469 3.320758 10.942017 6.139299 36 H 6.885772 8.919593 3.349169 7.712393 8.186268 37 H 6.903041 9.112946 4.071767 5.633644 8.106124 38 H 8.089222 10.321488 5.833798 3.489793 9.127115 39 H 6.612093 8.660257 4.888194 3.492683 7.465545 40 H 5.106309 7.190730 2.519938 5.646308 6.192242 41 H 4.190409 4.534428 4.924463 10.702244 4.578460 42 H 7.126996 6.235601 8.277836 14.915007 7.128086 43 H 6.715606 6.093723 7.445779 14.696237 6.979260 44 H 3.257741 3.958139 4.082526 10.968937 4.115929 45 H 2.515381 4.185040 2.759196 9.212353 3.745355 46 H 5.631210 6.950423 2.986333 9.629685 6.655982 47 H 6.631673 7.912925 3.468296 10.537648 7.735494 48 H 6.078907 6.931773 4.176432 11.319066 6.977636 11 12 13 14 15 11 C 0.000000 12 C 2.521871 0.000000 13 C 3.376538 1.552397 0.000000 14 C 4.787702 2.542295 1.564006 0.000000 15 C 5.880983 3.914509 2.559521 1.532902 0.000000 16 C 5.443590 2.965456 2.519293 1.503169 2.479273 17 C 7.205461 4.782397 4.812478 3.912269 4.669823 18 C 6.664825 4.379521 4.265427 3.667799 4.343456 19 C 10.365983 8.961028 8.922405 8.914774 9.256527 20 C 7.379210 5.359545 5.278035 4.930212 5.474256 21 C 8.372949 6.405194 6.524658 6.142686 6.763632 22 C 9.251403 7.484134 7.590642 7.340286 7.878859 23 C 9.248099 7.672087 7.623008 7.538119 7.927632 24 C 8.357971 6.825594 6.590674 6.593846 6.867442 25 C 7.380989 5.626822 5.335140 5.232166 5.557866 26 C 3.298511 2.514215 1.523577 2.534635 2.995326 27 C 3.715538 3.581480 2.532379 3.619859 3.661986 28 C 4.379190 4.721706 3.806811 4.767105 4.655393 29 C 4.687712 5.080768 4.350507 5.121816 5.094900 30 C 4.358261 4.392346 3.848281 4.420287 4.636207 31 C 3.667637 3.108357 2.562043 3.123455 3.614981 32 H 3.129842 4.455190 5.212031 6.625422 7.624775 33 H 1.081178 2.857385 3.579652 4.861534 5.901357 34 H 4.378960 2.657120 1.921961 2.475972 3.068859 35 H 4.904644 2.737497 2.167647 1.093602 2.154212 36 H 8.124714 5.740393 5.871777 4.948579 5.669385 37 H 8.619715 6.560836 6.817932 6.309394 7.041053 38 H 10.091702 8.347269 8.553596 8.271851 8.857517 39 H 8.604000 7.281103 6.931212 7.069758 7.210105 40 H 6.826503 5.136073 4.615957 4.607000 4.786429 41 H 4.003449 3.821817 2.723782 3.860113 3.813779 42 H 5.520010 6.128684 5.434352 6.172797 6.059307 43 H 5.007390 5.073219 4.697539 5.095315 5.349518 44 H 2.723468 1.091316 2.188169 2.813054 4.223482 45 H 3.300827 1.091453 2.176489 2.731044 4.174187 46 H 6.060767 4.218439 2.781334 2.167862 1.092443 47 H 6.834324 4.708121 3.511275 2.170684 1.092973 48 H 5.862041 4.237242 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735481 6.607681 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719645 3.026245 2.501490 3.716134 1.402242 22 C 5.975444 4.403588 3.772379 2.451178 2.423296 23 C 6.322856 5.203691 4.267625 1.428957 2.798838 24 C 5.540657 4.941974 3.762319 2.451604 2.423591 25 C 4.157490 3.762155 2.485095 3.717191 1.401621 26 C 3.860761 6.240899 5.750921 10.286362 6.758526 27 C 4.869057 7.231766 6.548128 10.520068 7.364667 28 C 6.123421 8.524277 7.900750 11.855017 8.744369 29 C 6.573608 8.983662 8.547366 12.904730 9.541986 30 C 5.868580 8.213063 7.959341 12.724441 9.089802 31 C 4.527047 6.851258 6.606910 11.483763 7.761480 32 H 6.758530 7.930711 7.043814 8.882575 7.136750 33 H 5.722539 7.619967 7.213241 11.281422 8.075558 34 H 2.430956 4.179086 3.163856 7.097581 3.775253 35 H 2.118737 4.261010 4.330079 9.797715 5.699552 36 H 3.489918 1.080586 2.214890 6.603707 2.938924 37 H 4.826187 2.738207 2.728271 4.581821 2.162382 38 H 6.863469 5.067059 4.646696 2.673227 3.406842 39 H 6.182876 5.881435 4.632026 2.674418 3.407154 40 H 3.778453 4.032856 2.685236 4.591847 2.151397 41 H 4.886262 7.128788 6.269240 9.755597 6.899044 42 H 7.638088 10.050613 9.624049 13.922547 10.612538 43 H 6.513910 8.773876 8.661448 13.618661 9.866636 44 H 3.379843 5.136002 5.003899 9.876002 6.124079 45 H 2.551911 3.918838 3.530730 8.121779 4.475401 46 H 2.763979 4.793455 4.183917 8.566040 5.079270 47 H 2.689683 4.480804 4.392784 9.428154 5.578144 48 H 3.434282 5.703984 5.399763 10.234440 6.521949 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426822 1.400862 0.000000 25 C 2.414528 2.788912 2.410298 1.385655 0.000000 26 C 8.032247 9.073195 9.026367 7.917269 6.706582 27 C 8.697553 9.605099 9.358693 8.136142 7.051329 28 C 10.080346 10.988210 10.717688 9.473454 8.413021 29 C 10.841523 11.849040 11.704906 10.515438 9.373687 30 C 10.323878 11.431268 11.449933 10.355109 9.124462 31 C 8.970080 10.101223 10.181089 9.138485 7.876135 32 H 7.917229 8.365080 8.089100 7.319505 6.812163 33 H 9.096723 10.059798 10.113528 9.206217 8.149350 34 H 5.106741 6.000208 5.844637 4.726415 3.533586 35 H 6.800753 8.070076 8.397957 7.541053 6.166345 36 H 2.928519 4.248984 5.272021 5.286248 4.290060 37 H 1.085087 2.132821 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158353 3.409018 3.873519 39 H 3.873716 3.409324 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394010 2.142933 1.084233 41 H 8.249601 9.042499 8.664807 7.390220 6.406715 42 H 11.918935 12.915461 12.742525 11.532538 10.412697 43 H 11.054212 12.213810 12.315566 11.266711 10.003448 44 H 7.090858 8.248151 8.557970 7.779324 6.543232 45 H 5.418960 6.518611 6.814160 6.092890 4.902403 46 H 6.434520 7.421078 7.300056 6.144439 4.914849 47 H 6.773551 7.929201 8.084593 7.121578 5.810540 48 H 7.826556 8.928640 8.928150 7.816273 6.534871 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395957 2.380279 2.723385 2.395500 1.384939 32 H 5.626314 5.611806 6.434430 7.199648 7.211718 33 H 3.139095 3.651128 4.059749 4.058446 3.593008 34 H 3.193686 3.609097 4.993778 5.875527 5.632161 35 H 2.761126 4.038796 4.995883 5.052050 4.099010 36 H 7.294959 8.307920 9.595262 10.023949 9.208583 37 H 8.336529 9.142944 10.512584 11.159999 10.517935 38 H 10.052526 10.629922 12.015181 12.846574 12.382706 39 H 8.139601 8.173571 9.456786 10.591369 10.572983 40 H 5.885292 6.113568 7.452932 8.462787 8.305586 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411441 3.870182 3.380227 2.164331 1.084430 44 H 2.738362 3.986807 4.924685 4.980568 4.046574 45 H 3.459716 4.486824 5.711446 6.134234 5.429872 46 H 3.321291 3.651946 4.734080 5.439958 5.222887 47 H 4.004647 4.723697 5.636631 5.958198 5.404405 48 H 2.663039 3.187350 3.924801 4.234175 3.847352 31 32 33 34 35 31 C 0.000000 32 H 6.474741 0.000000 33 H 3.096641 4.161173 0.000000 34 H 4.431781 5.006259 4.955054 0.000000 35 H 2.827929 7.117711 4.774111 3.479570 0.000000 36 H 7.848879 8.734543 8.544522 5.221370 5.204331 37 H 9.140937 8.379637 9.278445 5.636657 6.814505 38 H 11.036710 9.124253 10.903834 7.024769 8.939322 39 H 9.433593 7.367257 9.477092 5.013443 8.079079 40 H 7.116491 6.442478 7.555961 2.745162 5.623865 41 H 3.368759 5.269164 4.209906 3.169421 4.519594 42 H 3.389588 7.981369 4.825460 6.929591 6.059130 43 H 2.135596 8.002033 4.102811 6.553202 4.570974 44 H 2.802976 5.152989 2.684239 3.639716 2.561260 45 H 4.102921 4.594124 3.789912 2.552692 3.023436 46 H 4.246933 7.399134 6.235507 2.645293 3.062039 47 H 4.425974 8.583117 6.822668 3.878724 2.513591 48 H 3.064513 7.871964 5.722035 3.742022 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306239 0.000000 38 H 4.708676 2.457353 0.000000 39 H 6.300847 4.958543 4.304358 0.000000 40 H 4.762381 4.299319 4.957738 2.473261 0.000000 41 H 8.205808 8.805905 10.089070 7.325666 5.423847 42 H 11.086978 12.243179 13.918265 11.567067 9.481685 43 H 9.720081 11.164951 13.133952 11.536919 9.226431 44 H 6.026937 7.105306 9.057722 8.292723 6.097794 45 H 4.824245 5.524317 7.339417 6.662767 4.587158 46 H 5.804909 6.869981 8.446138 6.371976 4.036495 47 H 5.371499 6.958569 8.857943 7.541258 5.154885 48 H 6.700664 8.106389 9.918053 8.081850 5.697030 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953018 2.522813 0.000000 44 H 4.472757 5.980394 4.525142 0.000000 45 H 4.562842 7.193157 6.080593 1.772827 0.000000 46 H 3.490851 6.395498 6.058334 4.762405 4.401566 47 H 4.892012 6.872574 5.984580 4.908075 4.821360 48 H 3.550090 5.131427 4.545188 4.413757 4.734834 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305668 0.0724291 0.0656209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9870739701 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= 0.000024 0.000004 -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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 542. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2791 368. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 542. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3638 725. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 A.U. after 3 cycles NFock= 3 Conv=0.88D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000000103 -0.000000241 2 9 0.000000242 0.000000691 0.000000417 3 9 0.000000129 0.000000837 0.000000166 4 8 -0.000000039 0.000000109 0.000000117 5 7 0.000000470 0.000000005 0.000000499 6 7 0.000000064 -0.000000186 0.000000387 7 7 0.000000410 0.000000010 0.000000714 8 7 -0.000000176 -0.000000098 -0.000000151 9 7 -0.000000363 -0.000001545 -0.000000719 10 6 0.000000285 -0.000000326 0.000000751 11 6 0.000000163 0.000000082 0.000000679 12 6 0.000000076 0.000000171 0.000000407 13 6 0.000000025 0.000000177 0.000000083 14 6 -0.000000038 0.000000420 -0.000000030 15 6 -0.000000087 0.000000514 -0.000000304 16 6 0.000000036 0.000000073 -0.000000072 17 6 -0.000000126 -0.000000323 -0.000000151 18 6 -0.000000020 -0.000000284 -0.000000513 19 6 -0.000000630 -0.000001147 -0.000000918 20 6 -0.000000193 -0.000000602 -0.000000397 21 6 -0.000000200 -0.000000847 -0.000000306 22 6 -0.000000195 -0.000001117 -0.000000525 23 6 -0.000000197 -0.000001121 -0.000000579 24 6 -0.000000278 -0.000000838 -0.000000390 25 6 -0.000000217 -0.000000593 -0.000000474 26 6 0.000000086 0.000000552 0.000000201 27 6 0.000000042 0.000000603 0.000000182 28 6 0.000000189 0.000000785 0.000000255 29 6 0.000000178 0.000001020 0.000000354 30 6 0.000000213 0.000000981 0.000000429 31 6 0.000000257 0.000000670 0.000000417 32 1 0.000000308 -0.000000424 0.000000656 33 1 0.000000390 0.000000302 0.000000757 34 1 -0.000000019 0.000000021 -0.000000210 35 1 0.000000048 0.000000440 0.000000064 36 1 -0.000000197 -0.000000386 -0.000000268 37 1 -0.000000221 -0.000000836 -0.000000340 38 1 -0.000000318 -0.000001248 -0.000000546 39 1 -0.000000356 -0.000000793 -0.000000655 40 1 -0.000000226 -0.000000385 -0.000000450 41 1 0.000000042 0.000000424 0.000000020 42 1 0.000000245 0.000001192 0.000000415 43 1 0.000000298 0.000001113 0.000000530 44 1 0.000000231 0.000000218 0.000000486 45 1 0.000000155 -0.000000092 0.000000237 46 1 -0.000000175 0.000000400 -0.000000385 47 1 -0.000000156 0.000000568 -0.000000391 48 1 -0.000000075 0.000000706 -0.000000209 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001545 RMS 0.000000482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000289 RMS 0.000000047 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=-9.96D-12 R=-1.42D+00 Trust test=-1.42D+00 RLast= 6.72D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00208 0.00314 0.00342 0.00420 0.00693 Eigenvalues --- 0.00849 0.00956 0.01331 0.01483 0.01655 Eigenvalues --- 0.01805 0.01915 0.02037 0.02072 0.02078 Eigenvalues --- 0.02139 0.02150 0.02169 0.02184 0.02194 Eigenvalues --- 0.02203 0.02211 0.02219 0.02236 0.02242 Eigenvalues --- 0.02261 0.02269 0.02286 0.02295 0.02405 Eigenvalues --- 0.02449 0.02500 0.03199 0.04546 0.04780 Eigenvalues --- 0.04888 0.05064 0.05448 0.05546 0.05598 Eigenvalues --- 0.05845 0.05929 0.06537 0.06701 0.07449 Eigenvalues --- 0.07472 0.08510 0.08659 0.09840 0.12720 Eigenvalues --- 0.14921 0.15364 0.15819 0.15903 0.15961 Eigenvalues --- 0.15993 0.16001 0.16002 0.16010 0.16019 Eigenvalues --- 0.16028 0.16098 0.16137 0.16943 0.18126 Eigenvalues --- 0.19091 0.19489 0.20764 0.21668 0.22109 Eigenvalues --- 0.22191 0.22859 0.23070 0.23505 0.23795 Eigenvalues --- 0.24234 0.24562 0.24804 0.24900 0.25010 Eigenvalues --- 0.25114 0.25378 0.25755 0.26233 0.26706 Eigenvalues --- 0.27493 0.28591 0.29548 0.29970 0.30756 Eigenvalues --- 0.32719 0.33564 0.34462 0.34500 0.34552 Eigenvalues --- 0.34685 0.34731 0.34786 0.35066 0.35349 Eigenvalues --- 0.35419 0.35446 0.35482 0.35496 0.35556 Eigenvalues --- 0.35679 0.35915 0.35996 0.36440 0.37006 Eigenvalues --- 0.39749 0.40964 0.41539 0.42242 0.42531 Eigenvalues --- 0.42975 0.44035 0.45490 0.45689 0.46795 Eigenvalues --- 0.46915 0.46964 0.47452 0.47718 0.47839 Eigenvalues --- 0.48076 0.48761 0.49269 0.51544 0.51823 Eigenvalues --- 0.52971 0.54203 0.54352 0.56791 0.59576 Eigenvalues --- 0.62415 0.68012 1.26607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 207 206 205 204 203 202 201 200 199 198 RFO step: Lambda=-4.14082595D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08477192D-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 3.27903 -0.00000 0.00000 -0.00000 -0.00000 3.27903 R2 3.23777 0.00000 0.00000 0.00000 0.00000 3.23777 R3 2.55707 -0.00000 0.00000 -0.00000 -0.00000 2.55707 R4 2.53667 0.00000 0.00000 -0.00000 -0.00000 2.53667 R5 2.64916 -0.00000 0.00000 0.00000 0.00000 2.64916 R6 1.84578 -0.00000 0.00000 -0.00000 -0.00000 1.84578 R7 2.54818 -0.00000 0.00000 -0.00000 -0.00000 2.54818 R8 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R9 2.72919 0.00000 0.00000 0.00000 0.00000 2.72919 R10 2.49586 -0.00000 0.00000 0.00000 0.00000 2.49586 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49618 0.00000 0.00000 0.00000 0.00000 2.49618 R13 2.46433 -0.00000 0.00000 0.00000 0.00000 2.46433 R14 2.60306 -0.00000 0.00000 -0.00000 -0.00000 2.60306 R15 2.19649 0.00000 0.00000 0.00000 0.00000 2.19649 R16 2.04433 0.00000 0.00000 0.00000 0.00000 2.04433 R17 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R18 2.93360 0.00000 0.00000 0.00000 0.00000 2.93361 R19 2.06229 -0.00000 0.00000 -0.00000 -0.00000 2.06229 R20 2.06255 -0.00000 0.00000 -0.00000 -0.00000 2.06255 R21 2.95554 -0.00000 0.00000 -0.00000 -0.00000 2.95554 R22 2.87914 -0.00000 0.00000 -0.00000 -0.00000 2.87914 R23 2.89676 0.00000 0.00000 0.00000 0.00000 2.89676 R24 2.84058 -0.00000 0.00000 0.00000 0.00000 2.84058 R25 2.06661 -0.00000 0.00000 0.00000 0.00000 2.06661 R26 2.06442 -0.00000 0.00000 0.00000 0.00000 2.06442 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06500 -0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59094 0.00000 0.00000 0.00000 0.00000 2.59095 R30 2.04201 0.00000 0.00000 -0.00000 -0.00000 2.04201 R31 2.77577 0.00000 0.00000 0.00000 0.00000 2.77577 R32 2.70034 -0.00000 0.00000 -0.00000 -0.00000 2.70034 R33 2.64985 0.00000 0.00000 0.00000 0.00000 2.64985 R34 2.64868 -0.00000 0.00000 -0.00000 -0.00000 2.64868 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05052 0.00000 0.00000 -0.00000 -0.00000 2.05052 R37 2.64918 -0.00000 0.00000 0.00000 0.00000 2.64918 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64725 -0.00000 0.00000 -0.00000 -0.00000 2.64725 R40 2.61851 -0.00000 0.00000 0.00000 0.00000 2.61851 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 2.63625 -0.00000 0.00000 0.00000 0.00000 2.63625 R44 2.63798 -0.00000 0.00000 -0.00000 -0.00000 2.63798 R45 2.61936 0.00000 0.00000 -0.00000 -0.00000 2.61936 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61876 0.00000 0.00000 0.00000 0.00000 2.61876 R48 2.62818 0.00000 0.00000 -0.00000 -0.00000 2.62818 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61715 0.00000 0.00000 0.00000 0.00000 2.61715 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56465 -0.00000 0.00000 -0.00000 -0.00000 1.56465 A2 1.85758 0.00000 0.00000 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0.01441 D103 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D104 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D105 -0.01260 0.00000 0.00000 0.00000 0.00000 -0.01260 D106 3.12606 0.00000 0.00000 0.00000 0.00000 3.12607 D107 -3.13848 0.00000 0.00000 -0.00000 -0.00000 -3.13848 D108 0.00019 0.00000 0.00000 -0.00000 -0.00000 0.00019 D109 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D110 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D111 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D112 -3.14090 -0.00000 0.00000 -0.00000 -0.00000 -3.14090 D113 -3.14117 -0.00000 0.00000 -0.00000 -0.00000 -3.14117 D114 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D115 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D116 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D117 0.00007 -0.00000 0.00000 -0.00000 -0.00000 0.00007 D118 -3.14079 -0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D120 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D121 3.13842 0.00000 0.00000 0.00000 0.00000 3.13842 D122 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D123 -0.00389 -0.00000 0.00000 0.00000 0.00000 -0.00389 D124 3.14058 -0.00000 0.00000 -0.00000 -0.00000 3.14058 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 0.000025 0.000004 NO Predicted change in Energy=-1.430113D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963930 7.975236 6.692540 2 9 0 -2.001261 10.812199 2.800647 3 9 0 2.380781 9.369799 -0.041615 4 8 0 1.081694 8.427958 4.472778 5 7 0 1.113067 11.199952 5.092887 6 7 0 2.115474 10.928008 5.952835 7 7 0 2.702507 12.609282 4.559570 8 7 0 -0.488441 7.381195 6.490051 9 7 0 3.763520 4.213865 11.973991 10 6 0 3.041957 11.797871 5.593182 11 6 0 1.480443 12.199206 4.271072 12 6 0 -0.110826 10.433504 5.113686 13 6 0 -0.055747 9.193713 4.181044 14 6 0 -1.351872 8.340599 4.376925 15 6 0 -1.362356 7.116081 3.454844 16 6 0 -1.474213 7.892846 5.806633 17 6 0 -2.183561 7.277737 8.049044 18 6 0 -0.863940 7.033000 7.768806 19 6 0 2.979740 4.694532 11.262892 20 6 0 0.123598 6.439556 8.679950 21 6 0 -0.114785 6.363625 10.059693 22 6 0 0.815681 5.790136 10.909667 23 6 0 2.015253 5.284744 10.389203 24 6 0 2.268889 5.362460 9.013687 25 6 0 1.328776 5.935290 8.172206 26 6 0 0.065412 9.648017 2.731832 27 6 0 1.181922 9.294124 1.974001 28 6 0 1.294460 9.726214 0.661784 29 6 0 0.328212 10.510795 0.052512 30 6 0 -0.790366 10.871018 0.796336 31 6 0 -0.900858 10.438657 2.107409 32 1 0 3.995477 11.851801 6.101325 33 1 0 0.834214 12.593215 3.499002 34 1 0 0.907116 7.988424 5.327389 35 1 0 -2.211778 8.973389 4.140058 36 1 0 -2.733605 7.070140 8.955699 37 1 0 -1.028499 6.771408 10.479518 38 1 0 0.624258 5.738227 11.976016 39 1 0 3.197579 4.971669 8.611806 40 1 0 1.519928 5.989540 7.106337 41 1 0 1.956948 8.682325 2.418508 42 1 0 0.450727 10.829918 -0.976329 43 1 0 -1.578967 11.482781 0.372260 44 1 0 -0.940217 11.085504 4.834441 45 1 0 -0.254942 10.108846 6.145721 46 1 0 -0.479327 6.499207 3.636945 47 1 0 -2.254907 6.511475 3.634832 48 1 0 -1.362598 7.423917 2.406349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911407 0.000000 3 F 8.709741 5.418604 0.000000 4 O 4.636742 4.240900 4.791079 0.000000 5 N 5.438712 3.886354 5.596398 2.840681 0.000000 6 N 5.921687 5.186251 6.199342 3.083751 1.348438 7 N 7.624464 5.333736 5.636370 4.485313 2.190196 8 N 2.553808 5.260430 7.406055 2.762323 4.370332 9 N 9.343459 12.685463 13.148020 9.012157 10.157751 10 C 7.203597 5.848406 6.171194 4.056384 2.080486 11 C 6.592259 4.025940 5.235974 3.797630 1.344936 12 C 4.083634 3.011196 5.823805 2.419727 1.444226 13 C 4.031107 2.882710 4.878374 1.401878 2.494509 14 C 2.845047 3.002527 5.874985 2.437019 3.842450 15 C 3.712932 3.807554 5.596030 2.954757 5.048654 16 C 1.735187 4.223311 7.158519 2.932265 4.259155 17 C 1.713355 6.330192 9.522013 4.977407 5.915268 18 C 2.540889 6.344955 8.774482 4.073721 5.332222 19 C 8.184031 11.569175 12.247807 7.977889 9.158271 20 C 3.980068 7.628973 9.473484 4.750999 6.042138 21 C 4.696023 8.720226 10.830575 6.075084 7.040372 22 C 6.069949 9.945475 11.627300 6.961495 7.949181 23 C 6.759906 10.211333 11.208178 6.764275 7.990907 24 C 6.292593 9.302457 9.903020 5.605941 7.126354 25 C 4.977762 7.982921 8.964900 4.467686 6.102901 26 C 5.259498 2.373014 3.623582 2.356324 3.013414 27 C 6.418112 3.622230 2.346423 2.646540 3.655731 28 C 7.587478 4.076257 1.342347 4.031677 4.673273 29 C 7.833086 3.615181 2.350270 4.944158 5.147457 30 C 6.919187 2.342432 3.607214 4.794723 4.710796 31 C 5.598941 1.353145 4.065700 3.683530 3.680834 32 H 7.988155 6.923590 6.819332 4.781736 3.122521 33 H 6.778666 3.420473 5.031725 4.284723 2.135277 34 H 4.104730 4.776691 5.736383 0.976743 3.226657 35 H 2.842042 2.284637 6.223756 3.354870 4.113400 36 H 2.448292 7.240441 10.601747 6.041254 6.839119 37 H 4.419988 8.731513 11.360857 6.578602 7.294799 38 H 6.767158 10.808605 12.676638 7.983889 8.800388 39 H 7.118230 9.742140 9.741274 5.792622 7.451140 40 H 4.921300 7.361778 7.953643 3.615738 5.600705 41 H 6.556094 4.511077 2.589297 2.247398 3.768671 42 H 8.866828 4.503122 2.594368 5.988347 6.116453 43 H 7.359819 2.554423 4.507282 5.764140 5.441632 44 H 4.149905 2.310157 6.143989 3.358791 2.072648 45 H 3.491406 3.838470 6.765823 2.722264 2.042161 46 H 4.205779 4.649470 5.472872 2.618298 5.172280 47 H 3.463364 4.388215 6.570836 3.938015 5.954073 48 H 4.608650 3.470420 4.877691 3.354517 5.254031 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432704 6.421978 0.000000 9 N 9.167884 11.250886 7.627893 0.000000 10 C 1.320751 1.357191 5.724956 9.937431 0.000000 11 C 2.201712 1.320922 5.658057 11.327536 2.085035 12 C 2.430045 3.599430 3.369506 10.037842 3.468639 13 C 3.295637 4.406513 2.967147 10.005784 4.286204 14 C 4.604419 5.890077 2.476141 10.045526 5.721691 15 C 5.732892 6.922340 3.169621 10.357284 6.774188 16 C 4.703131 6.422221 1.304069 8.888479 5.974159 17 C 6.016667 8.029662 2.305341 7.756307 7.332729 18 C 5.229317 7.356199 1.377481 6.858899 6.534017 19 C 8.234069 10.375676 6.482781 1.162331 9.088835 20 C 5.617021 7.854541 2.461083 5.390125 6.837872 21 C 6.532528 8.786166 3.730604 4.829831 7.710108 22 C 7.256540 9.507081 4.874957 3.508158 8.325515 23 C 7.178986 9.386469 5.085958 2.591288 8.153328 24 C 6.353557 8.517254 4.248164 3.509500 7.328848 25 C 5.520121 7.712357 2.867501 4.831652 6.629948 26 C 4.026909 4.366233 4.423737 11.341231 4.655000 27 C 4.401388 4.470751 5.181131 11.509713 4.777756 28 C 5.487586 5.048506 6.530433 12.823740 5.627095 29 C 6.179174 5.509492 7.204390 13.913100 6.302381 30 C 5.919175 5.420668 6.684939 13.783887 6.209306 31 C 4.911723 4.869183 5.359638 12.563993 5.435427 32 H 2.099964 2.150013 6.343732 9.637431 1.081812 33 H 3.230454 2.148390 6.153125 12.272725 3.145201 34 H 3.239208 5.016503 1.915226 8.159882 4.374938 35 H 5.082500 6.127471 3.320759 10.942018 6.139300 36 H 6.885776 8.919605 3.349169 7.712395 8.186274 37 H 6.903097 9.113011 4.071775 5.633643 8.106184 38 H 8.089268 10.321540 5.833802 3.489792 9.127164 39 H 6.612039 8.660188 4.888190 3.492684 7.465477 40 H 5.106242 7.190653 2.519931 5.646308 6.192166 41 H 4.190429 4.534424 4.924462 10.702248 4.578475 42 H 7.127013 6.235609 8.277836 14.915011 7.128105 43 H 6.715615 6.093734 7.445780 14.696241 6.979273 44 H 3.257738 3.958142 4.082531 10.968945 4.115928 45 H 2.515374 4.185040 2.759197 9.212361 3.745351 46 H 5.631218 6.950419 2.986336 9.629688 6.655986 47 H 6.631676 7.912922 3.468298 10.537649 7.735495 48 H 6.078915 6.931770 4.176434 11.319068 6.977642 11 12 13 14 15 11 C 0.000000 12 C 2.521872 0.000000 13 C 3.376533 1.552397 0.000000 14 C 4.787699 2.542295 1.564005 0.000000 15 C 5.880977 3.914509 2.559521 1.532902 0.000000 16 C 5.443590 2.965458 2.519294 1.503169 2.479273 17 C 7.205474 4.782408 4.812482 3.912268 4.669817 18 C 6.664830 4.379529 4.265430 3.667799 4.343454 19 C 10.365982 8.961035 8.922409 8.914775 9.256528 20 C 7.379214 5.359553 5.278039 4.930213 5.474256 21 C 8.372985 6.405225 6.524675 6.142691 6.763627 22 C 9.251434 7.484162 7.590658 7.340290 7.878855 23 C 9.248099 7.672094 7.623012 7.538121 7.927633 24 C 8.357939 6.825580 6.590666 6.593845 6.867450 25 C 7.380955 5.626805 5.335129 5.232164 5.557874 26 C 3.298505 2.514215 1.523577 2.534634 2.995324 27 C 3.715528 3.581481 2.532380 3.619857 3.661983 28 C 4.379182 4.721707 3.806811 4.767104 4.655390 29 C 4.687709 5.080769 4.350507 5.121814 5.094896 30 C 4.358261 4.392345 3.848281 4.420286 4.636204 31 C 3.667637 3.108356 2.562042 3.123454 3.614979 32 H 3.129842 4.455190 5.212036 6.625423 7.624780 33 H 1.081178 2.857386 3.579641 4.861529 5.901345 34 H 4.378948 2.657120 1.921960 2.475971 3.068861 35 H 4.904646 2.737496 2.167646 1.093602 2.154212 36 H 8.124730 5.740405 5.871781 4.948578 5.669377 37 H 8.619779 6.560886 6.817960 6.309403 7.041044 38 H 10.091752 8.347308 8.553618 8.271857 8.857510 39 H 8.603942 7.281074 6.931193 7.069754 7.210116 40 H 6.826436 5.136032 4.615930 4.606995 4.786444 41 H 4.003436 3.821819 2.723783 3.860112 3.813776 42 H 5.520007 6.128684 5.434352 6.172795 6.059303 43 H 5.007393 5.073218 4.697539 5.095314 5.349516 44 H 2.723474 1.091316 2.188170 2.813056 4.223484 45 H 3.300829 1.091452 2.176488 2.731042 4.174186 46 H 6.060759 4.218441 2.781335 2.167862 1.092443 47 H 6.834319 4.708121 3.511275 2.170683 1.092973 48 H 5.862035 4.237242 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735482 6.607681 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719648 3.026242 2.501491 3.716134 1.402242 22 C 5.975446 4.403586 3.772379 2.451177 2.423296 23 C 6.322857 5.203692 4.267626 1.428957 2.798839 24 C 5.540656 4.941977 3.762320 2.451604 2.423591 25 C 4.157488 3.762159 2.485095 3.717190 1.401621 26 C 3.860761 6.240902 5.750923 10.286365 6.758529 27 C 4.869056 7.231767 6.548129 10.520071 7.364669 28 C 6.123420 8.524277 7.900751 11.855020 8.744371 29 C 6.573607 8.983663 8.547367 12.904733 9.541988 30 C 5.868580 8.213065 7.959342 12.724444 9.089804 31 C 4.527047 6.851261 6.606912 11.483766 7.761483 32 H 6.758526 7.930711 7.043810 8.882567 7.136746 33 H 5.722540 7.619984 7.213248 11.281421 8.075563 34 H 2.430955 4.179087 3.163857 7.097584 3.775256 35 H 2.118737 4.261010 4.330079 9.797716 5.699552 36 H 3.489917 1.080586 2.214891 6.603709 2.938925 37 H 4.826192 2.738200 2.728272 4.581820 2.162382 38 H 6.863472 5.067055 4.646696 2.673226 3.406842 39 H 6.182873 5.881439 4.632027 2.674419 3.407154 40 H 3.778450 4.032863 2.685237 4.591847 2.151397 41 H 4.886260 7.128789 6.269240 9.755600 6.899046 42 H 7.638087 10.050614 9.624049 13.922550 10.612540 43 H 6.513910 8.773879 8.661450 13.618664 9.866639 44 H 3.379848 5.136017 5.003909 9.876010 6.124089 45 H 2.551913 3.918851 3.530739 8.121787 4.475411 46 H 2.763979 4.793448 4.183914 8.566042 5.079269 47 H 2.689682 4.480794 4.392780 9.428155 5.578142 48 H 3.434282 5.703978 5.399761 10.234442 6.521949 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426821 1.400862 0.000000 25 C 2.414527 2.788911 2.410298 1.385655 0.000000 26 C 8.032263 9.073209 9.026370 7.917261 6.706571 27 C 8.697567 9.605112 9.358696 8.136133 7.051318 28 C 10.080361 10.988223 10.717691 9.473445 8.413010 29 C 10.841537 11.849053 11.704909 10.515429 9.373676 30 C 10.323893 11.431282 11.449937 10.355101 9.124452 31 C 8.970095 10.101238 10.181092 9.138477 7.876125 32 H 7.917259 8.365108 8.089092 7.319461 6.812117 33 H 9.096760 10.059830 10.113529 9.206186 8.149319 34 H 5.106756 6.000222 5.844640 4.726406 3.533574 35 H 6.800758 8.070081 8.397958 7.541050 6.166342 36 H 2.928512 4.248980 5.272023 5.286255 4.290068 37 H 1.085087 2.132820 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158354 3.409018 3.873518 39 H 3.873716 3.409324 2.157556 1.084754 2.148078 40 H 3.396254 3.873119 3.394009 2.142933 1.084233 41 H 8.249615 9.042512 8.664810 7.390210 6.406703 42 H 11.918949 12.915475 12.742528 11.532530 10.412687 43 H 11.054227 12.213824 12.315569 11.266703 10.003439 44 H 7.090891 8.248180 8.557979 7.779312 6.543218 45 H 5.418994 6.518641 6.814169 6.092877 4.902385 46 H 6.434514 7.421072 7.300058 6.144449 4.914859 47 H 6.773538 7.929190 8.084594 7.121590 5.810554 48 H 7.826553 8.928637 8.928152 7.816280 6.534877 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395956 2.380279 2.723385 2.395500 1.384939 32 H 5.626327 5.611827 6.434456 7.199671 7.211735 33 H 3.139077 3.651100 4.059721 4.058425 3.592997 34 H 3.193685 3.609097 4.993778 5.875526 5.632160 35 H 2.761126 4.038796 4.995883 5.052049 4.099010 36 H 7.294961 8.307921 9.595263 10.023950 9.208585 37 H 8.336556 9.142969 10.512608 11.160024 10.517962 38 H 10.052547 10.629943 12.015201 12.846595 12.382727 39 H 8.139582 8.173552 9.456766 10.591351 10.572965 40 H 5.885266 6.113541 7.452908 8.462764 8.305563 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411440 3.870182 3.380227 2.164331 1.084429 44 H 2.738362 3.986808 4.924685 4.980567 4.046573 45 H 3.459715 4.486825 5.711446 6.134234 5.429871 46 H 3.321290 3.651943 4.734076 5.439955 5.222885 47 H 4.004645 4.723694 5.636627 5.958194 5.404401 48 H 2.663037 3.187347 3.924797 4.234170 3.847349 31 32 33 34 35 31 C 0.000000 32 H 6.474753 0.000000 33 H 3.096632 4.161173 0.000000 34 H 4.431781 5.006259 4.955039 0.000000 35 H 2.827930 7.117712 4.774114 3.479569 0.000000 36 H 7.848882 8.734544 8.544543 5.221372 5.204330 37 H 9.140964 8.379695 9.278509 5.636681 6.814515 38 H 11.036731 9.124302 10.903885 7.024787 8.939329 39 H 9.433575 7.367182 9.477037 5.013426 8.079074 40 H 7.116468 6.442398 7.555897 2.745129 5.623858 41 H 3.368759 5.269186 4.209877 3.169422 4.519594 42 H 3.389588 7.981396 4.825440 6.929591 6.059130 43 H 2.135596 8.002049 4.102807 6.553201 4.570974 44 H 2.802974 5.152987 2.684249 3.639717 2.561262 45 H 4.102919 4.594118 3.789917 2.552692 3.023433 46 H 4.246932 7.399142 6.235491 2.645296 3.062039 47 H 4.425972 8.583120 6.822659 3.878726 2.513590 48 H 3.064510 7.871973 5.722020 3.742024 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306220 0.000000 38 H 4.708668 2.457352 0.000000 39 H 6.300856 4.958543 4.304358 0.000000 40 H 4.762392 4.299320 4.957737 2.473260 0.000000 41 H 8.205808 8.805929 10.089090 7.325645 5.423819 42 H 11.086978 12.243204 13.918285 11.567049 9.481663 43 H 9.720083 11.164977 13.133974 11.536902 9.226410 44 H 6.026952 7.105358 9.057762 8.292697 6.097759 45 H 4.824259 5.524372 7.339458 6.662738 4.587116 46 H 5.804901 6.869970 8.446129 6.371990 4.036516 47 H 5.371488 6.958546 8.857926 7.541278 5.154914 48 H 6.700657 8.106383 9.918048 8.081859 5.697041 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953017 2.522812 0.000000 44 H 4.472759 5.980393 4.525140 0.000000 45 H 4.562843 7.193157 6.080591 1.772827 0.000000 46 H 3.490849 6.395495 6.058332 4.762408 4.401568 47 H 4.892009 6.872569 5.984577 4.908076 4.821359 48 H 3.550087 5.131422 4.545185 4.413758 4.734833 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305668 0.0724291 0.0656208 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9868946917 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= -0.000028 -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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 380. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2791 368. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 380. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3638 725. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 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 -0.000000052 -0.000000018 0.000000025 2 9 0.000000176 0.000000706 0.000000392 3 9 0.000000102 0.000000863 0.000000183 4 8 0.000000022 0.000000107 -0.000000145 5 7 -0.000000087 -0.000000015 0.000000536 6 7 0.000000388 -0.000000305 0.000000549 7 7 0.000000293 -0.000000097 0.000000852 8 7 -0.000000044 -0.000000123 -0.000000327 9 7 -0.000000449 -0.000001483 -0.000000808 10 6 0.000000264 -0.000000188 0.000000490 11 6 0.000000505 0.000000177 0.000000699 12 6 0.000000320 0.000000018 0.000000283 13 6 0.000000130 0.000000395 0.000000188 14 6 0.000000014 0.000000257 -0.000000051 15 6 -0.000000137 0.000000531 -0.000000239 16 6 -0.000000106 0.000000098 -0.000000220 17 6 -0.000000143 -0.000000179 -0.000000396 18 6 -0.000000308 -0.000000404 0.000000021 19 6 -0.000000223 -0.000001406 -0.000000573 20 6 -0.000000232 -0.000000548 -0.000000381 21 6 -0.000000256 -0.000000788 -0.000000491 22 6 -0.000000284 -0.000001029 -0.000000509 23 6 -0.000000390 -0.000001034 -0.000000511 24 6 -0.000000336 -0.000000813 -0.000000717 25 6 -0.000000218 -0.000000607 -0.000000491 26 6 0.000000174 0.000000504 0.000000202 27 6 0.000000150 0.000000541 0.000000117 28 6 0.000000073 0.000000848 0.000000200 29 6 0.000000254 0.000000989 0.000000388 30 6 0.000000266 0.000000943 0.000000438 31 6 0.000000121 0.000000805 0.000000249 32 1 0.000000244 -0.000000442 0.000000640 33 1 0.000000334 0.000000351 0.000000767 34 1 -0.000000063 -0.000000054 0.000000004 35 1 0.000000058 0.000000495 0.000000062 36 1 -0.000000086 -0.000000397 -0.000000321 37 1 -0.000000160 -0.000000797 -0.000000342 38 1 -0.000000274 -0.000001224 -0.000000501 39 1 -0.000000311 -0.000000862 -0.000000626 40 1 -0.000000242 -0.000000423 -0.000000482 41 1 0.000000031 0.000000433 0.000000071 42 1 0.000000253 0.000001184 0.000000449 43 1 0.000000285 0.000001112 0.000000544 44 1 0.000000222 0.000000229 0.000000437 45 1 0.000000083 -0.000000041 0.000000362 46 1 -0.000000135 0.000000422 -0.000000381 47 1 -0.000000158 0.000000552 -0.000000402 48 1 -0.000000065 0.000000716 -0.000000233 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001483 RMS 0.000000483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000166 RMS 0.000000047 Search for a local minimum. Step number 208 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 208 DE= 3.18D-11 DEPred=-1.43D-11 R=-2.23D+00 Trust test=-2.23D+00 RLast= 8.06D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00208 0.00314 0.00342 0.00420 0.00693 Eigenvalues --- 0.00849 0.00956 0.01331 0.01483 0.01655 Eigenvalues --- 0.01805 0.01915 0.02037 0.02072 0.02078 Eigenvalues --- 0.02139 0.02150 0.02169 0.02184 0.02194 Eigenvalues --- 0.02203 0.02211 0.02219 0.02236 0.02242 Eigenvalues --- 0.02261 0.02269 0.02286 0.02295 0.02405 Eigenvalues --- 0.02449 0.02500 0.03199 0.04546 0.04780 Eigenvalues --- 0.04888 0.05064 0.05448 0.05546 0.05598 Eigenvalues --- 0.05845 0.05929 0.06537 0.06701 0.07449 Eigenvalues --- 0.07472 0.08510 0.08659 0.09840 0.12720 Eigenvalues --- 0.14921 0.15364 0.15819 0.15903 0.15961 Eigenvalues --- 0.15993 0.16001 0.16002 0.16010 0.16019 Eigenvalues --- 0.16028 0.16098 0.16137 0.16943 0.18126 Eigenvalues --- 0.19091 0.19489 0.20764 0.21668 0.22109 Eigenvalues --- 0.22191 0.22859 0.23070 0.23505 0.23795 Eigenvalues --- 0.24234 0.24562 0.24804 0.24900 0.25010 Eigenvalues --- 0.25114 0.25378 0.25755 0.26233 0.26706 Eigenvalues --- 0.27493 0.28591 0.29548 0.29970 0.30756 Eigenvalues --- 0.32719 0.33564 0.34462 0.34500 0.34552 Eigenvalues --- 0.34685 0.34731 0.34786 0.35066 0.35349 Eigenvalues --- 0.35419 0.35446 0.35482 0.35496 0.35556 Eigenvalues --- 0.35679 0.35915 0.35996 0.36440 0.37006 Eigenvalues --- 0.39749 0.40964 0.41539 0.42242 0.42531 Eigenvalues --- 0.42975 0.44035 0.45490 0.45689 0.46795 Eigenvalues --- 0.46915 0.46964 0.47452 0.47718 0.47839 Eigenvalues --- 0.48076 0.48761 0.49269 0.51544 0.51823 Eigenvalues --- 0.52971 0.54203 0.54352 0.56791 0.59576 Eigenvalues --- 0.62415 0.68012 1.26607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 208 207 206 205 204 203 202 201 200 199 RFO step: Lambda=-3.93570693D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08477187D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002363 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 0.00000 0.00000 0.00000 0.00000 3.27903 R2 3.23777 -0.00000 0.00000 -0.00000 -0.00000 3.23777 R3 2.55707 0.00000 0.00000 0.00000 0.00000 2.55707 R4 2.53667 -0.00000 0.00000 0.00000 0.00000 2.53667 R5 2.64916 0.00000 0.00000 -0.00000 -0.00000 2.64916 R6 1.84578 0.00000 0.00000 0.00000 0.00000 1.84578 R7 2.54818 0.00000 0.00000 0.00000 0.00000 2.54818 R8 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R9 2.72919 -0.00000 0.00000 -0.00000 -0.00000 2.72919 R10 2.49586 0.00000 0.00000 -0.00000 -0.00000 2.49586 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49618 -0.00000 0.00000 -0.00000 -0.00000 2.49618 R13 2.46433 0.00000 0.00000 -0.00000 -0.00000 2.46433 R14 2.60306 0.00000 0.00000 0.00000 0.00000 2.60306 R15 2.19649 -0.00000 0.00000 -0.00000 -0.00000 2.19649 R16 2.04433 -0.00000 0.00000 -0.00000 -0.00000 2.04433 R17 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R18 2.93361 -0.00000 0.00000 -0.00000 -0.00000 2.93360 R19 2.06229 0.00000 0.00000 0.00000 0.00000 2.06229 R20 2.06255 0.00000 0.00000 0.00000 0.00000 2.06255 R21 2.95554 0.00000 0.00000 0.00000 0.00000 2.95554 R22 2.87914 0.00000 0.00000 0.00000 0.00000 2.87914 R23 2.89676 -0.00000 0.00000 -0.00000 -0.00000 2.89676 R24 2.84058 0.00000 0.00000 -0.00000 -0.00000 2.84058 R25 2.06661 0.00000 0.00000 -0.00000 -0.00000 2.06661 R26 2.06442 0.00000 0.00000 0.00000 0.00000 2.06442 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59095 -0.00000 0.00000 -0.00000 -0.00000 2.59094 R30 2.04201 -0.00000 0.00000 -0.00000 -0.00000 2.04201 R31 2.77577 -0.00000 0.00000 -0.00000 -0.00000 2.77577 R32 2.70034 0.00000 0.00000 0.00000 0.00000 2.70034 R33 2.64985 -0.00000 0.00000 -0.00000 -0.00000 2.64985 R34 2.64868 0.00000 0.00000 0.00000 0.00000 2.64868 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05052 -0.00000 0.00000 0.00000 0.00000 2.05052 R37 2.64918 0.00000 0.00000 -0.00000 -0.00000 2.64918 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64725 0.00000 0.00000 0.00000 0.00000 2.64725 R40 2.61851 0.00000 0.00000 -0.00000 -0.00000 2.61851 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 2.63625 0.00000 0.00000 -0.00000 -0.00000 2.63625 R44 2.63798 0.00000 0.00000 0.00000 0.00000 2.63798 R45 2.61936 -0.00000 0.00000 0.00000 0.00000 2.61936 R46 2.04628 0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61876 -0.00000 0.00000 -0.00000 -0.00000 2.61876 R48 2.62818 -0.00000 0.00000 0.00000 0.00000 2.62818 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61715 -0.00000 0.00000 -0.00000 -0.00000 2.61715 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56465 0.00000 0.00000 0.00000 0.00000 1.56465 A2 1.85758 -0.00000 0.00000 0.00000 0.00000 1.85758 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.11036 0.00000 0.00000 0.00000 0.00000 2.11036 A5 2.25826 -0.00000 0.00000 -0.00000 -0.00000 2.25826 A6 1.78747 -0.00000 0.00000 -0.00000 -0.00000 1.78747 A7 1.78454 0.00000 0.00000 -0.00000 -0.00000 1.78454 A8 1.96018 0.00000 0.00000 -0.00000 -0.00000 1.96018 A9 2.01053 0.00000 0.00000 0.00000 0.00000 2.01053 A10 2.12142 -0.00000 0.00000 -0.00000 -0.00000 2.12142 A11 2.15121 -0.00000 0.00000 -0.00000 -0.00000 2.15121 A12 1.92827 0.00000 0.00000 0.00000 0.00000 1.92827 A13 2.14580 -0.00000 0.00000 -0.00000 -0.00000 2.14580 A14 2.20906 -0.00000 0.00000 -0.00000 -0.00000 2.20906 A15 1.96613 0.00000 0.00000 0.00000 0.00000 1.96613 A16 1.90001 -0.00000 0.00000 -0.00000 -0.00000 1.90001 A17 1.85811 -0.00000 0.00000 0.00000 0.00000 1.85811 A18 1.92877 -0.00000 0.00000 -0.00000 -0.00000 1.92877 A19 1.91261 -0.00000 0.00000 0.00000 0.00000 1.91261 A20 1.89580 0.00000 0.00000 -0.00000 -0.00000 1.89580 A21 1.91772 0.00000 0.00000 0.00000 0.00000 1.91772 A22 1.92664 0.00000 0.00000 -0.00000 -0.00000 1.92664 A23 1.87161 -0.00000 0.00000 -0.00000 -0.00000 1.87161 A24 1.90814 -0.00000 0.00000 -0.00000 -0.00000 1.90814 A25 1.91361 0.00000 0.00000 -0.00000 -0.00000 1.91361 A26 1.92589 0.00000 0.00000 0.00000 0.00000 1.92589 A27 1.94557 0.00000 0.00000 -0.00000 -0.00000 1.94557 A28 1.92735 -0.00000 0.00000 -0.00000 -0.00000 1.92735 A29 1.88481 -0.00000 0.00000 -0.00000 -0.00000 1.88481 A30 1.91094 0.00000 0.00000 0.00000 0.00000 1.91094 A31 1.90346 0.00000 0.00000 0.00000 0.00000 1.90346 A32 1.89059 -0.00000 0.00000 0.00000 0.00000 1.89059 A33 1.92333 -0.00000 0.00000 -0.00000 -0.00000 1.92333 A34 1.92668 0.00000 0.00000 0.00000 0.00000 1.92668 A35 1.93064 0.00000 0.00000 -0.00000 -0.00000 1.93064 A36 1.89681 0.00000 0.00000 0.00000 0.00000 1.89681 A37 1.89567 0.00000 0.00000 -0.00000 -0.00000 1.89567 A38 1.88984 -0.00000 0.00000 0.00000 0.00000 1.88984 A39 1.98237 -0.00000 0.00000 -0.00000 -0.00000 1.98237 A40 2.14282 0.00000 0.00000 0.00000 0.00000 2.14282 A41 2.15772 -0.00000 0.00000 -0.00000 -0.00000 2.15772 A42 1.92753 0.00000 0.00000 0.00000 0.00000 1.92753 A43 2.10674 0.00000 0.00000 0.00000 0.00000 2.10675 A44 2.24865 -0.00000 0.00000 -0.00000 -0.00000 2.24865 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08828 -0.00000 0.00000 -0.00000 -0.00000 2.08828 A47 2.20485 0.00000 0.00000 0.00000 0.00000 2.20485 A48 2.11523 -0.00000 0.00000 -0.00000 -0.00000 2.11523 A49 2.09293 -0.00000 0.00000 -0.00000 -0.00000 2.09293 A50 2.07503 0.00000 0.00000 0.00000 0.00000 2.07503 A51 2.10856 0.00000 0.00000 -0.00000 -0.00000 2.10856 A52 2.09844 -0.00000 0.00000 -0.00000 -0.00000 2.09844 A53 2.07604 -0.00000 0.00000 0.00000 0.00000 2.07604 A54 2.09029 0.00000 0.00000 -0.00000 -0.00000 2.09029 A55 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A56 2.09297 -0.00000 0.00000 0.00000 0.00000 2.09297 A57 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A58 2.09562 -0.00000 0.00000 -0.00000 -0.00000 2.09562 A59 2.09378 -0.00000 0.00000 0.00000 0.00000 2.09378 A60 2.09023 0.00000 0.00000 0.00000 0.00000 2.09023 A61 2.09301 -0.00000 0.00000 -0.00000 -0.00000 2.09301 A62 2.09994 0.00000 0.00000 0.00000 0.00000 2.09994 A63 2.10844 -0.00000 0.00000 -0.00000 -0.00000 2.10844 A64 2.08255 -0.00000 0.00000 -0.00000 -0.00000 2.08255 A65 2.09216 0.00000 0.00000 0.00000 0.00000 2.09216 A66 2.09985 -0.00000 0.00000 -0.00000 -0.00000 2.09985 A67 2.14042 0.00000 0.00000 0.00000 0.00000 2.14042 A68 2.04281 -0.00000 0.00000 -0.00000 -0.00000 2.04281 A69 2.09460 -0.00000 0.00000 -0.00000 -0.00000 2.09460 A70 2.08652 -0.00000 0.00000 -0.00000 -0.00000 2.08652 A71 2.10207 0.00000 0.00000 0.00000 0.00000 2.10207 A72 2.07032 -0.00000 0.00000 -0.00000 -0.00000 2.07032 A73 2.07626 -0.00000 0.00000 -0.00000 -0.00000 2.07625 A74 2.13661 0.00000 0.00000 0.00000 0.00000 2.13661 A75 2.06268 0.00000 0.00000 -0.00000 -0.00000 2.06268 A76 2.10028 -0.00000 0.00000 -0.00000 -0.00000 2.10028 A77 2.12022 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0.00000 0.01441 D103 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D104 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D105 -0.01260 -0.00000 0.00000 -0.00000 -0.00000 -0.01260 D106 3.12607 -0.00000 0.00000 -0.00000 -0.00000 3.12606 D107 -3.13848 -0.00000 0.00000 0.00000 0.00000 -3.13848 D108 0.00019 -0.00000 0.00000 0.00000 0.00000 0.00019 D109 3.14106 -0.00000 0.00000 -0.00000 -0.00000 3.14106 D110 -0.00037 -0.00000 0.00000 -0.00000 -0.00000 -0.00037 D111 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D112 -3.14090 0.00000 0.00000 0.00000 0.00000 -3.14090 D113 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14117 D114 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D115 0.00026 -0.00000 0.00000 -0.00000 -0.00000 0.00026 D116 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D117 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D118 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D120 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D121 3.13842 0.00000 0.00000 -0.00000 -0.00000 3.13842 D122 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D123 -0.00389 0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14058 0.00000 0.00000 0.00000 0.00000 3.14058 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 0.000024 0.000004 NO Predicted change in Energy=-1.349678D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963930 7.975235 6.692538 2 9 0 -2.001262 10.812193 2.800645 3 9 0 2.380794 9.369816 -0.041607 4 8 0 1.081695 8.427954 4.472778 5 7 0 1.113059 11.199951 5.092892 6 7 0 2.115476 10.928000 5.952825 7 7 0 2.702486 12.609297 4.559578 8 7 0 -0.488443 7.381185 6.490046 9 7 0 3.763521 4.213866 11.973989 10 6 0 3.041951 11.797873 5.593175 11 6 0 1.480421 12.199219 4.271087 12 6 0 -0.110830 10.433497 5.113689 13 6 0 -0.055746 9.193708 4.181044 14 6 0 -1.351871 8.340591 4.376921 15 6 0 -1.362349 7.116074 3.454838 16 6 0 -1.474215 7.892838 5.806629 17 6 0 -2.183561 7.277739 8.049043 18 6 0 -0.863941 7.032997 7.768803 19 6 0 2.979740 4.694532 11.262891 20 6 0 0.123597 6.439555 8.679948 21 6 0 -0.114767 6.363665 10.059696 22 6 0 0.815699 5.790176 10.909670 23 6 0 2.015252 5.284744 10.389201 24 6 0 2.268870 5.362420 9.013679 25 6 0 1.328757 5.935250 8.172198 26 6 0 0.065415 9.648017 2.731834 27 6 0 1.181929 9.294130 1.974005 28 6 0 1.294469 9.726225 0.661790 29 6 0 0.328221 10.510803 0.052517 30 6 0 -0.790361 10.871021 0.796339 31 6 0 -0.900856 10.438656 2.107409 32 1 0 3.995475 11.851800 6.101309 33 1 0 0.834182 12.593237 3.499031 34 1 0 0.907116 7.988419 5.327388 35 1 0 -2.211777 8.973380 4.140052 36 1 0 -2.733603 7.070144 8.955699 37 1 0 -1.028465 6.771480 10.479523 38 1 0 0.624292 5.738299 11.976024 39 1 0 3.197545 4.971598 8.611795 40 1 0 1.519894 5.989470 7.106324 41 1 0 1.956955 8.682332 2.418513 42 1 0 0.450739 10.829930 -0.976323 43 1 0 -1.578963 11.482783 0.372261 44 1 0 -0.940224 11.085494 4.834445 45 1 0 -0.254947 10.108837 6.145724 46 1 0 -0.479318 6.499204 3.636940 47 1 0 -2.254898 6.511465 3.634823 48 1 0 -1.362589 7.423912 2.406343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911404 0.000000 3 F 8.709744 5.418604 0.000000 4 O 4.636741 4.240901 4.791078 0.000000 5 N 5.438704 3.886353 5.596394 2.840686 0.000000 6 N 5.921686 5.186250 6.199319 3.083744 1.348438 7 N 7.624455 5.333730 5.636367 4.485324 2.190196 8 N 2.553808 5.260429 7.406056 2.762323 4.370334 9 N 9.343459 12.685460 13.148015 9.012153 10.157748 10 C 7.203594 5.848400 6.171172 4.056384 2.080486 11 C 6.592247 4.025936 5.235983 3.797644 1.344936 12 C 4.083625 3.011199 5.823803 2.419728 1.444225 13 C 4.031105 2.882711 4.878374 1.401878 2.494510 14 C 2.845049 3.002527 5.874987 2.437019 3.842451 15 C 3.712939 3.807555 5.596034 2.954755 5.048654 16 C 1.735187 4.223310 7.158521 2.932265 4.259155 17 C 1.713355 6.330188 9.522013 4.977405 5.915258 18 C 2.540889 6.344952 8.774482 4.073719 5.332217 19 C 8.184030 11.569172 12.247803 7.977885 9.158268 20 C 3.980067 7.628970 9.473483 4.750996 6.042133 21 C 4.696024 8.720211 10.830562 6.075069 7.040338 22 C 6.069950 9.945462 11.627288 6.961481 7.949151 23 C 6.759905 10.211330 11.208175 6.764271 7.990903 24 C 6.292591 9.302465 9.903028 5.605950 7.126377 25 C 4.977760 7.982930 8.964910 4.467698 6.102928 26 C 5.259497 2.373014 3.623582 2.356324 3.013412 27 C 6.418113 3.622230 2.346423 2.646539 3.655728 28 C 7.587480 4.076257 1.342347 4.031676 4.673269 29 C 7.833086 3.615181 2.350270 4.944157 5.147453 30 C 6.919186 2.342432 3.607214 4.794723 4.710793 31 C 5.598939 1.353145 4.065700 3.683530 3.680832 32 H 7.988156 6.923585 6.819300 4.781731 3.122521 33 H 6.778649 3.420468 5.031756 4.284744 2.135278 34 H 4.104730 4.776693 5.736383 0.976744 3.226661 35 H 2.842043 2.284636 6.223756 3.354870 4.113399 36 H 2.448293 7.240438 10.601748 6.041252 6.839107 37 H 4.419990 8.731487 11.360835 6.578577 7.294743 38 H 6.767159 10.808585 12.676619 7.983869 8.800344 39 H 7.118227 9.742156 9.741292 5.792641 7.451185 40 H 4.921296 7.361798 7.953666 3.615769 5.600762 41 H 6.556095 4.511077 2.589298 2.247397 3.768669 42 H 8.866829 4.503122 2.594367 5.988346 6.116449 43 H 7.359818 2.554423 4.507282 5.764140 5.441629 44 H 4.149892 2.310160 6.143988 3.358791 2.072646 45 H 3.491397 3.838473 6.765822 2.722265 2.042161 46 H 4.205786 4.649470 5.472875 2.618294 5.172280 47 H 3.463375 4.388216 6.570841 3.938013 5.954074 48 H 4.608656 3.470421 4.877696 3.354515 5.254031 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432707 6.421984 0.000000 9 N 9.167883 11.250891 7.627892 0.000000 10 C 1.320751 1.357191 5.724962 9.937435 0.000000 11 C 2.201712 1.320921 5.658061 11.327538 2.085035 12 C 2.430046 3.599429 3.369504 10.037834 3.468639 13 C 3.295631 4.406516 2.967146 10.005780 4.286201 14 C 4.604417 5.890078 2.476140 10.045524 5.721691 15 C 5.732886 6.922343 3.169619 10.357282 6.774185 16 C 4.703134 6.422223 1.304069 8.888479 5.974162 17 C 6.016665 8.029653 2.305341 7.756307 7.332726 18 C 5.229317 7.356198 1.377481 6.858899 6.534018 19 C 8.234068 10.375682 6.482780 1.162331 9.088839 20 C 5.617020 7.854542 2.461083 5.390125 6.837874 21 C 6.532498 8.786133 3.730600 4.829831 7.710078 22 C 7.256512 9.507053 4.874954 3.508159 8.325488 23 C 7.178985 9.386473 5.085958 2.591288 8.153332 24 C 6.353585 8.517293 4.248166 3.509500 7.328886 25 C 5.520154 7.712396 2.867504 4.831651 6.629988 26 C 4.026897 4.366231 4.423737 11.341227 4.654989 27 C 4.401369 4.470751 5.181131 11.509708 4.777740 28 C 5.487566 5.048502 6.530433 12.823735 5.627076 29 C 6.179157 5.509484 7.204390 13.913095 6.302363 30 C 5.919163 5.420660 6.684939 13.783883 6.209292 31 C 4.911715 4.869177 5.359638 12.563989 5.435417 32 H 2.099964 2.150013 6.343739 9.637438 1.081812 33 H 3.230455 2.148390 6.153129 12.272727 3.145201 34 H 3.239205 5.016513 1.915226 8.159878 4.374940 35 H 5.082500 6.127469 3.320758 10.942017 6.139298 36 H 6.885773 8.919594 3.349169 7.712394 8.186270 37 H 6.903044 9.112950 4.071768 5.633644 8.106128 38 H 8.089224 10.321491 5.833798 3.489793 9.127117 39 H 6.612089 8.660254 4.888194 3.492683 7.465541 40 H 5.106306 7.190726 2.519938 5.646308 6.192239 41 H 4.190408 4.534427 4.924463 10.702243 4.578459 42 H 7.126995 6.235600 8.277836 14.915006 7.128085 43 H 6.715606 6.093723 7.445779 14.696237 6.979260 44 H 3.257742 3.958139 4.082526 10.968937 4.115929 45 H 2.515381 4.185041 2.759196 9.212353 3.745355 46 H 5.631209 6.950423 2.986334 9.629685 6.655981 47 H 6.631673 7.912925 3.468296 10.537648 7.735493 48 H 6.078906 6.931772 4.176432 11.319066 6.977636 11 12 13 14 15 11 C 0.000000 12 C 2.521871 0.000000 13 C 3.376538 1.552397 0.000000 14 C 4.787702 2.542295 1.564006 0.000000 15 C 5.880983 3.914509 2.559521 1.532902 0.000000 16 C 5.443590 2.965456 2.519294 1.503169 2.479273 17 C 7.205462 4.782397 4.812478 3.912269 4.669823 18 C 6.664826 4.379521 4.265427 3.667799 4.343456 19 C 10.365983 8.961027 8.922405 8.914773 9.256527 20 C 7.379211 5.359545 5.278035 4.930212 5.474256 21 C 8.372951 6.405195 6.524659 6.142686 6.763632 22 C 9.251404 7.484135 7.590643 7.340286 7.878859 23 C 9.248099 7.672086 7.623008 7.538119 7.927632 24 C 8.357970 6.825593 6.590674 6.593846 6.867443 25 C 7.380987 5.626820 5.335139 5.232166 5.557867 26 C 3.298511 2.514215 1.523577 2.534635 2.995326 27 C 3.715538 3.581480 2.532379 3.619859 3.661986 28 C 4.379190 4.721706 3.806811 4.767105 4.655393 29 C 4.687712 5.080769 4.350507 5.121816 5.094900 30 C 4.358261 4.392346 3.848281 4.420287 4.636207 31 C 3.667637 3.108357 2.562043 3.123455 3.614981 32 H 3.129842 4.455190 5.212031 6.625422 7.624774 33 H 1.081178 2.857385 3.579652 4.861534 5.901357 34 H 4.378960 2.657120 1.921961 2.475972 3.068860 35 H 4.904644 2.737497 2.167647 1.093602 2.154212 36 H 8.124715 5.740394 5.871777 4.948579 5.669384 37 H 8.619718 6.560838 6.817933 6.309395 7.041053 38 H 10.091704 8.347270 8.553596 8.271851 8.857517 39 H 8.603997 7.281101 6.931210 7.069757 7.210105 40 H 6.826500 5.136071 4.615956 4.607000 4.786430 41 H 4.003449 3.821817 2.723782 3.860113 3.813779 42 H 5.520009 6.128684 5.434352 6.172797 6.059307 43 H 5.007390 5.073219 4.697540 5.095315 5.349518 44 H 2.723468 1.091316 2.188169 2.813054 4.223481 45 H 3.300827 1.091453 2.176489 2.731044 4.174187 46 H 6.060766 4.218439 2.781334 2.167862 1.092443 47 H 6.834324 4.708121 3.511275 2.170684 1.092973 48 H 5.862041 4.237242 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735481 6.607681 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719645 3.026245 2.501490 3.716134 1.402242 22 C 5.975444 4.403588 3.772379 2.451178 2.423296 23 C 6.322856 5.203691 4.267625 1.428957 2.798838 24 C 5.540657 4.941974 3.762319 2.451604 2.423591 25 C 4.157490 3.762156 2.485095 3.717191 1.401621 26 C 3.860761 6.240900 5.750921 10.286362 6.758526 27 C 4.869057 7.231766 6.548128 10.520067 7.364667 28 C 6.123421 8.524277 7.900750 11.855016 8.744369 29 C 6.573608 8.983662 8.547366 12.904730 9.541986 30 C 5.868580 8.213063 7.959341 12.724440 9.089802 31 C 4.527047 6.851258 6.606910 11.483763 7.761480 32 H 6.758530 7.930712 7.043815 8.882574 7.136751 33 H 5.722539 7.619968 7.213241 11.281422 8.075558 34 H 2.430956 4.179086 3.163856 7.097580 3.775253 35 H 2.118737 4.261010 4.330079 9.797715 5.699552 36 H 3.489918 1.080586 2.214890 6.603707 2.938924 37 H 4.826187 2.738207 2.728271 4.581821 2.162382 38 H 6.863469 5.067059 4.646696 2.673227 3.406842 39 H 6.182875 5.881435 4.632026 2.674418 3.407154 40 H 3.778453 4.032857 2.685236 4.591847 2.151398 41 H 4.886262 7.128788 6.269239 9.755596 6.899044 42 H 7.638088 10.050613 9.624049 13.922546 10.612538 43 H 6.513910 8.773877 8.661448 13.618661 9.866636 44 H 3.379843 5.136003 5.003899 9.876002 6.124080 45 H 2.551911 3.918838 3.530730 8.121779 4.475401 46 H 2.763979 4.793455 4.183917 8.566040 5.079270 47 H 2.689683 4.480804 4.392784 9.428154 5.578144 48 H 3.434282 5.703983 5.399763 10.234440 6.521949 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426822 1.400862 0.000000 25 C 2.414528 2.788912 2.410298 1.385655 0.000000 26 C 8.032247 9.073196 9.026367 7.917269 6.706581 27 C 8.697553 9.605099 9.358692 8.136141 7.051328 28 C 10.080347 10.988210 10.717687 9.473453 8.413020 29 C 10.841523 11.849040 11.704906 10.515437 9.373686 30 C 10.323878 11.431268 11.449933 10.355108 9.124461 31 C 8.970080 10.101224 10.181089 9.138485 7.876135 32 H 7.917231 8.365082 8.089099 7.319503 6.812160 33 H 9.096725 10.059799 10.113528 9.206215 8.149349 34 H 5.106741 6.000209 5.844636 4.726414 3.533585 35 H 6.800753 8.070076 8.397957 7.541052 6.166345 36 H 2.928519 4.248984 5.272021 5.286248 4.290061 37 H 1.085087 2.132821 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158353 3.409018 3.873519 39 H 3.873716 3.409324 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394010 2.142933 1.084233 41 H 8.249601 9.042499 8.664807 7.390219 6.406714 42 H 11.918935 12.915462 12.742524 11.532537 10.412696 43 H 11.054213 12.213811 12.315566 11.266711 10.003448 44 H 7.090860 8.248152 8.557970 7.779323 6.543231 45 H 5.418961 6.518612 6.814160 6.092889 4.902402 46 H 6.434520 7.421078 7.300056 6.144440 4.914849 47 H 6.773551 7.929201 8.084593 7.121578 5.810540 48 H 7.826556 8.928640 8.928151 7.816274 6.534871 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395957 2.380279 2.723385 2.395500 1.384939 32 H 5.626313 5.611805 6.434429 7.199647 7.211717 33 H 3.139095 3.651128 4.059749 4.058446 3.593009 34 H 3.193686 3.609097 4.993778 5.875527 5.632161 35 H 2.761126 4.038796 4.995883 5.052050 4.099010 36 H 7.294959 8.307921 9.595262 10.023949 9.208584 37 H 8.336530 9.142945 10.512585 11.160000 10.517937 38 H 10.052527 10.629923 12.015182 12.846575 12.382707 39 H 8.139599 8.173570 9.456784 10.591368 10.572982 40 H 5.885290 6.113566 7.452931 8.462785 8.305584 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411441 3.870182 3.380227 2.164331 1.084430 44 H 2.738362 3.986807 4.924685 4.980568 4.046574 45 H 3.459716 4.486824 5.711446 6.134234 5.429872 46 H 3.321291 3.651945 4.734079 5.439958 5.222887 47 H 4.004647 4.723697 5.636631 5.958198 5.404405 48 H 2.663039 3.187350 3.924801 4.234174 3.847352 31 32 33 34 35 31 C 0.000000 32 H 6.474741 0.000000 33 H 3.096641 4.161173 0.000000 34 H 4.431782 5.006259 4.955054 0.000000 35 H 2.827929 7.117711 4.774111 3.479570 0.000000 36 H 7.848879 8.734544 8.544523 5.221370 5.204331 37 H 9.140938 8.379641 9.278447 5.636658 6.814505 38 H 11.036711 9.124256 10.903836 7.024769 8.939322 39 H 9.433591 7.367253 9.477090 5.013442 8.079079 40 H 7.116490 6.442474 7.555958 2.745160 5.623865 41 H 3.368759 5.269163 4.209907 3.169421 4.519594 42 H 3.389588 7.981369 4.825460 6.929591 6.059130 43 H 2.135596 8.002032 4.102812 6.553202 4.570974 44 H 2.802976 5.152989 2.684239 3.639716 2.561260 45 H 4.102921 4.594124 3.789911 2.552692 3.023436 46 H 4.246933 7.399133 6.235506 2.645293 3.062039 47 H 4.425974 8.583117 6.822668 3.878724 2.513591 48 H 3.064512 7.871964 5.722035 3.742022 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306238 0.000000 38 H 4.708676 2.457353 0.000000 39 H 6.300848 4.958543 4.304358 0.000000 40 H 4.762381 4.299319 4.957738 2.473261 0.000000 41 H 8.205808 8.805906 10.089070 7.325664 5.423845 42 H 11.086978 12.243180 13.918265 11.567065 9.481684 43 H 9.720081 11.164953 13.133953 11.536918 9.226429 44 H 6.026937 7.105308 9.057723 8.292721 6.097792 45 H 4.824246 5.524319 7.339418 6.662765 4.587155 46 H 5.804909 6.869981 8.446138 6.371977 4.036496 47 H 5.371499 6.958568 8.857943 7.541258 5.154886 48 H 6.700664 8.106389 9.918053 8.081850 5.697030 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953018 2.522813 0.000000 44 H 4.472757 5.980394 4.525142 0.000000 45 H 4.562842 7.193157 6.080593 1.772827 0.000000 46 H 3.490851 6.395498 6.058333 4.762405 4.401566 47 H 4.892011 6.872574 5.984580 4.908075 4.821360 48 H 3.550090 5.131427 4.545188 4.413757 4.734835 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305668 0.0724292 0.0656209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9870805607 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= 0.000028 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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2737. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 1298 6. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2737. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 2425 565. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 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 -0.000000048 0.000000097 -0.000000221 2 9 0.000000237 0.000000689 0.000000426 3 9 0.000000127 0.000000839 0.000000171 4 8 -0.000000024 0.000000107 0.000000126 5 7 0.000000442 -0.000000028 0.000000496 6 7 0.000000088 -0.000000213 0.000000419 7 7 0.000000418 -0.000000051 0.000000794 8 7 -0.000000098 -0.000000123 -0.000000163 9 7 -0.000000409 -0.000001517 -0.000000760 10 6 0.000000292 -0.000000239 0.000000664 11 6 0.000000227 0.000000151 0.000000664 12 6 0.000000039 0.000000166 0.000000409 13 6 0.000000009 0.000000130 0.000000074 14 6 -0.000000018 0.000000435 -0.000000050 15 6 -0.000000090 0.000000511 -0.000000303 16 6 -0.000000025 0.000000090 -0.000000075 17 6 -0.000000156 -0.000000324 -0.000000149 18 6 -0.000000074 -0.000000261 -0.000000507 19 6 -0.000000448 -0.000001257 -0.000000749 20 6 -0.000000178 -0.000000614 -0.000000367 21 6 -0.000000214 -0.000000833 -0.000000324 22 6 -0.000000302 -0.000001062 -0.000000501 23 6 -0.000000252 -0.000001086 -0.000000651 24 6 -0.000000253 -0.000000844 -0.000000471 25 6 -0.000000251 -0.000000576 -0.000000495 26 6 0.000000066 0.000000564 0.000000209 27 6 0.000000058 0.000000605 0.000000164 28 6 0.000000191 0.000000788 0.000000253 29 6 0.000000172 0.000001019 0.000000366 30 6 0.000000226 0.000000978 0.000000416 31 6 0.000000257 0.000000673 0.000000413 32 1 0.000000288 -0.000000439 0.000000652 33 1 0.000000366 0.000000304 0.000000748 34 1 -0.000000026 0.000000025 -0.000000213 35 1 0.000000041 0.000000442 0.000000066 36 1 -0.000000188 -0.000000375 -0.000000287 37 1 -0.000000196 -0.000000832 -0.000000339 38 1 -0.000000298 -0.000001241 -0.000000515 39 1 -0.000000339 -0.000000822 -0.000000657 40 1 -0.000000227 -0.000000403 -0.000000450 41 1 0.000000045 0.000000421 0.000000022 42 1 0.000000243 0.000001194 0.000000416 43 1 0.000000299 0.000001111 0.000000532 44 1 0.000000221 0.000000229 0.000000482 45 1 0.000000161 -0.000000106 0.000000249 46 1 -0.000000173 0.000000396 -0.000000382 47 1 -0.000000153 0.000000573 -0.000000388 48 1 -0.000000075 0.000000710 -0.000000211 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001517 RMS 0.000000480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000129 RMS 0.000000029 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= -6.05D-11 DEPred=-1.35D-11 R= 4.48D+00 Trust test= 4.48D+00 RLast= 7.85D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 -1 0 0 Eigenvalues --- 0.00208 0.00314 0.00342 0.00420 0.00693 Eigenvalues --- 0.00849 0.00956 0.01331 0.01483 0.01655 Eigenvalues --- 0.01805 0.01915 0.02037 0.02072 0.02078 Eigenvalues --- 0.02139 0.02150 0.02169 0.02184 0.02194 Eigenvalues --- 0.02203 0.02211 0.02219 0.02236 0.02242 Eigenvalues --- 0.02261 0.02269 0.02286 0.02295 0.02405 Eigenvalues --- 0.02449 0.02500 0.03199 0.04546 0.04780 Eigenvalues --- 0.04888 0.05064 0.05448 0.05546 0.05598 Eigenvalues --- 0.05845 0.05929 0.06537 0.06701 0.07449 Eigenvalues --- 0.07472 0.08510 0.08659 0.09840 0.12720 Eigenvalues --- 0.14921 0.15364 0.15819 0.15903 0.15961 Eigenvalues --- 0.15993 0.16001 0.16002 0.16010 0.16019 Eigenvalues --- 0.16028 0.16098 0.16137 0.16943 0.18126 Eigenvalues --- 0.19091 0.19489 0.20764 0.21668 0.22109 Eigenvalues --- 0.22191 0.22859 0.23070 0.23505 0.23795 Eigenvalues --- 0.24234 0.24562 0.24804 0.24900 0.25010 Eigenvalues --- 0.25114 0.25378 0.25755 0.26233 0.26706 Eigenvalues --- 0.27493 0.28591 0.29548 0.29970 0.30756 Eigenvalues --- 0.32719 0.33564 0.34462 0.34500 0.34552 Eigenvalues --- 0.34685 0.34731 0.34786 0.35066 0.35349 Eigenvalues --- 0.35419 0.35446 0.35482 0.35496 0.35556 Eigenvalues --- 0.35679 0.35915 0.35996 0.36440 0.37006 Eigenvalues --- 0.39749 0.40964 0.41539 0.42242 0.42531 Eigenvalues --- 0.42975 0.44035 0.45490 0.45689 0.46795 Eigenvalues --- 0.46915 0.46964 0.47452 0.47718 0.47839 Eigenvalues --- 0.48076 0.48761 0.49269 0.51544 0.51823 Eigenvalues --- 0.52971 0.54203 0.54352 0.56791 0.59576 Eigenvalues --- 0.62415 0.68012 1.26607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 209 208 207 206 205 204 203 202 201 200 RFO step: Lambda=-1.27419228D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08477192D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001192 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 -0.00000 0.00000 -0.00000 -0.00000 3.27903 R2 3.23777 0.00000 0.00000 0.00000 0.00000 3.23777 R3 2.55707 -0.00000 0.00000 -0.00000 -0.00000 2.55707 R4 2.53667 0.00000 0.00000 -0.00000 -0.00000 2.53667 R5 2.64916 -0.00000 0.00000 -0.00000 -0.00000 2.64916 R6 1.84578 -0.00000 0.00000 -0.00000 -0.00000 1.84578 R7 2.54818 -0.00000 0.00000 -0.00000 -0.00000 2.54818 R8 2.54156 0.00000 0.00000 -0.00000 -0.00000 2.54156 R9 2.72919 0.00000 0.00000 0.00000 0.00000 2.72919 R10 2.49586 0.00000 0.00000 0.00000 0.00000 2.49586 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49618 0.00000 0.00000 0.00000 0.00000 2.49618 R13 2.46433 0.00000 0.00000 0.00000 0.00000 2.46433 R14 2.60306 -0.00000 0.00000 -0.00000 -0.00000 2.60306 R15 2.19649 0.00000 0.00000 0.00000 0.00000 2.19649 R16 2.04433 0.00000 0.00000 0.00000 0.00000 2.04433 R17 2.04313 0.00000 0.00000 -0.00000 -0.00000 2.04313 R18 2.93360 0.00000 0.00000 0.00000 0.00000 2.93360 R19 2.06229 0.00000 0.00000 -0.00000 -0.00000 2.06229 R20 2.06255 -0.00000 0.00000 -0.00000 -0.00000 2.06255 R21 2.95554 -0.00000 0.00000 -0.00000 -0.00000 2.95554 R22 2.87914 -0.00000 0.00000 -0.00000 -0.00000 2.87914 R23 2.89676 0.00000 0.00000 0.00000 0.00000 2.89676 R24 2.84058 -0.00000 0.00000 0.00000 0.00000 2.84058 R25 2.06661 -0.00000 0.00000 -0.00000 -0.00000 2.06661 R26 2.06442 -0.00000 0.00000 0.00000 0.00000 2.06442 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06500 -0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59094 0.00000 0.00000 0.00000 0.00000 2.59095 R30 2.04201 0.00000 0.00000 -0.00000 -0.00000 2.04201 R31 2.77577 0.00000 0.00000 0.00000 0.00000 2.77577 R32 2.70034 -0.00000 0.00000 -0.00000 -0.00000 2.70034 R33 2.64985 0.00000 0.00000 0.00000 0.00000 2.64985 R34 2.64868 0.00000 0.00000 -0.00000 -0.00000 2.64868 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05052 0.00000 0.00000 -0.00000 -0.00000 2.05052 R37 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R38 2.04967 0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64725 -0.00000 0.00000 -0.00000 -0.00000 2.64725 R40 2.61851 0.00000 0.00000 0.00000 0.00000 2.61851 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 2.63625 -0.00000 0.00000 0.00000 0.00000 2.63625 R44 2.63798 -0.00000 0.00000 -0.00000 -0.00000 2.63798 R45 2.61936 -0.00000 0.00000 -0.00000 -0.00000 2.61936 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61876 0.00000 0.00000 0.00000 0.00000 2.61876 R48 2.62818 0.00000 0.00000 -0.00000 -0.00000 2.62818 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61715 0.00000 0.00000 0.00000 0.00000 2.61715 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56465 -0.00000 0.00000 0.00000 0.00000 1.56465 A2 1.85758 0.00000 0.00000 -0.00000 -0.00000 1.85758 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.11036 -0.00000 0.00000 -0.00000 -0.00000 2.11036 A5 2.25826 0.00000 0.00000 0.00000 0.00000 2.25826 A6 1.78747 0.00000 0.00000 0.00000 0.00000 1.78747 A7 1.78454 0.00000 0.00000 0.00000 0.00000 1.78454 A8 1.96018 -0.00000 0.00000 -0.00000 -0.00000 1.96018 A9 2.01053 -0.00000 0.00000 -0.00000 -0.00000 2.01053 A10 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A11 2.15121 0.00000 0.00000 0.00000 0.00000 2.15121 A12 1.92827 -0.00000 0.00000 -0.00000 -0.00000 1.92827 A13 2.14580 0.00000 0.00000 0.00000 0.00000 2.14580 A14 2.20906 0.00000 0.00000 0.00000 0.00000 2.20906 A15 1.96613 -0.00000 0.00000 -0.00000 -0.00000 1.96613 A16 1.90001 0.00000 0.00000 0.00000 0.00000 1.90001 A17 1.85811 0.00000 0.00000 -0.00000 -0.00000 1.85811 A18 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A19 1.91261 0.00000 0.00000 -0.00000 -0.00000 1.91261 A20 1.89580 0.00000 0.00000 0.00000 0.00000 1.89580 A21 1.91772 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000068 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-3.688219D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963930 7.975235 6.692539 2 9 0 -2.001261 10.812196 2.800646 3 9 0 2.380788 9.369808 -0.041611 4 8 0 1.081694 8.427956 4.472777 5 7 0 1.113063 11.199951 5.092889 6 7 0 2.115475 10.928005 5.952830 7 7 0 2.702497 12.609289 4.559574 8 7 0 -0.488441 7.381190 6.490049 9 7 0 3.763520 4.213865 11.973991 10 6 0 3.041954 11.797872 5.593179 11 6 0 1.480433 12.199212 4.271079 12 6 0 -0.110828 10.433501 5.113687 13 6 0 -0.055747 9.193711 4.181044 14 6 0 -1.351871 8.340595 4.376923 15 6 0 -1.362352 7.116077 3.454841 16 6 0 -1.474214 7.892842 5.806631 17 6 0 -2.183561 7.277738 8.049044 18 6 0 -0.863940 7.032998 7.768805 19 6 0 2.979740 4.694532 11.262892 20 6 0 0.123598 6.439556 8.679949 21 6 0 -0.114776 6.363645 10.059694 22 6 0 0.815690 5.790156 10.909669 23 6 0 2.015253 5.284744 10.389202 24 6 0 2.268880 5.362439 9.013684 25 6 0 1.328766 5.935270 8.172203 26 6 0 0.065414 9.648017 2.731832 27 6 0 1.181926 9.294127 1.974003 28 6 0 1.294464 9.726220 0.661786 29 6 0 0.328216 10.510799 0.052514 30 6 0 -0.790363 10.871020 0.796338 31 6 0 -0.900857 10.438657 2.107409 32 1 0 3.995476 11.851800 6.101318 33 1 0 0.834199 12.593226 3.499016 34 1 0 0.907116 7.988422 5.327388 35 1 0 -2.211777 8.973384 4.140055 36 1 0 -2.733604 7.070142 8.955699 37 1 0 -1.028482 6.771444 10.479521 38 1 0 0.624275 5.738263 11.976020 39 1 0 3.197562 4.971633 8.611801 40 1 0 1.519911 5.989505 7.106331 41 1 0 1.956951 8.682329 2.418510 42 1 0 0.450733 10.829925 -0.976326 43 1 0 -1.578965 11.482782 0.372261 44 1 0 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6.330190 9.522013 4.977406 5.915263 18 C 2.540889 6.344953 8.774482 4.073720 5.332220 19 C 8.184030 11.569174 12.247806 7.977888 9.158270 20 C 3.980067 7.628972 9.473484 4.750998 6.042136 21 C 4.696024 8.720219 10.830569 6.075077 7.040356 22 C 6.069949 9.945469 11.627295 6.961488 7.949167 23 C 6.759906 10.211332 11.208178 6.764274 7.990905 24 C 6.292592 9.302461 9.903025 5.605946 7.126366 25 C 4.977761 7.982926 8.964906 4.467692 6.102915 26 C 5.259497 2.373014 3.623582 2.356324 3.013413 27 C 6.418113 3.622230 2.346423 2.646540 3.655729 28 C 7.587479 4.076257 1.342347 4.031676 4.673271 29 C 7.833086 3.615181 2.350270 4.944157 5.147455 30 C 6.919187 2.342432 3.607214 4.794723 4.710794 31 C 5.598940 1.353145 4.065700 3.683530 3.680833 32 H 7.988155 6.923587 6.819317 4.781733 3.122521 33 H 6.778658 3.420471 5.031739 4.284733 2.135278 34 H 4.104730 4.776692 5.736383 0.976743 3.226659 35 H 2.842042 2.284636 6.223756 3.354870 4.113399 36 H 2.448293 7.240439 10.601748 6.041253 6.839113 37 H 4.419989 8.731500 11.360847 6.578590 7.294772 38 H 6.767159 10.808595 12.676629 7.983880 8.800367 39 H 7.118229 9.742149 9.741284 5.792632 7.451163 40 H 4.921298 7.361788 7.953655 3.615754 5.600734 41 H 6.556094 4.511077 2.589298 2.247397 3.768670 42 H 8.866829 4.503122 2.594368 5.988346 6.116451 43 H 7.359818 2.554423 4.507282 5.764140 5.441630 44 H 4.149899 2.310158 6.143988 3.358791 2.072647 45 H 3.491402 3.838471 6.765822 2.722264 2.042161 46 H 4.205782 4.649470 5.472874 2.618296 5.172280 47 H 3.463369 4.388215 6.570839 3.938014 5.954073 48 H 4.608653 3.470421 4.877694 3.354516 5.254031 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432705 6.421981 0.000000 9 N 9.167884 11.250889 7.627893 0.000000 10 C 1.320751 1.357191 5.724958 9.937434 0.000000 11 C 2.201712 1.320922 5.658059 11.327538 2.085035 12 C 2.430045 3.599430 3.369505 10.037839 3.468639 13 C 3.295634 4.406515 2.967146 10.005783 4.286203 14 C 4.604418 5.890078 2.476140 10.045525 5.721691 15 C 5.732889 6.922341 3.169620 10.357284 6.774187 16 C 4.703132 6.422222 1.304069 8.888479 5.974160 17 C 6.016666 8.029658 2.305341 7.756307 7.332728 18 C 5.229316 7.356198 1.377481 6.858899 6.534017 19 C 8.234069 10.375679 6.482781 1.162331 9.088837 20 C 5.617021 7.854542 2.461083 5.390125 6.837873 21 C 6.532513 8.786150 3.730602 4.829831 7.710093 22 C 7.256527 9.507067 4.874955 3.508159 8.325501 23 C 7.178986 9.386471 5.085958 2.591288 8.153331 24 C 6.353572 8.517274 4.248165 3.509500 7.328867 25 C 5.520138 7.712377 2.867502 4.831652 6.629968 26 C 4.026903 4.366232 4.423737 11.341230 4.654995 27 C 4.401379 4.470751 5.181131 11.509711 4.777748 28 C 5.487576 5.048504 6.530433 12.823739 5.627086 29 C 6.179165 5.509488 7.204390 13.913099 6.302372 30 C 5.919169 5.420664 6.684939 13.783886 6.209299 31 C 4.911719 4.869180 5.359638 12.563992 5.435422 32 H 2.099964 2.150013 6.343735 9.637435 1.081812 33 H 3.230455 2.148390 6.153127 12.272727 3.145201 34 H 3.239206 5.016507 1.915226 8.159881 4.374939 35 H 5.082500 6.127470 3.320759 10.942018 6.139299 36 H 6.885774 8.919600 3.349169 7.712394 8.186272 37 H 6.903071 9.112980 4.071771 5.633643 8.106156 38 H 8.089247 10.321516 5.833800 3.489793 9.127141 39 H 6.612065 8.660221 4.888192 3.492684 7.465510 40 H 5.106274 7.190690 2.519934 5.646308 6.192202 41 H 4.190419 4.534425 4.924463 10.702246 4.578468 42 H 7.127004 6.235605 8.277836 14.915010 7.128095 43 H 6.715611 6.093729 7.445779 14.696240 6.979267 44 H 3.257740 3.958141 4.082529 10.968942 4.115929 45 H 2.515377 4.185040 2.759196 9.212358 3.745353 46 H 5.631214 6.950421 2.986335 9.629687 6.655984 47 H 6.631675 7.912923 3.468297 10.537649 7.735494 48 H 6.078911 6.931772 4.176433 11.319068 6.977639 11 12 13 14 15 11 C 0.000000 12 C 2.521871 0.000000 13 C 3.376536 1.552397 0.000000 14 C 4.787700 2.542295 1.564006 0.000000 15 C 5.880980 3.914509 2.559521 1.532902 0.000000 16 C 5.443590 2.965457 2.519294 1.503169 2.479273 17 C 7.205468 4.782403 4.812480 3.912269 4.669820 18 C 6.664828 4.379525 4.265428 3.667799 4.343455 19 C 10.365983 8.961032 8.922408 8.914775 9.256528 20 C 7.379213 5.359550 5.278037 4.930212 5.474256 21 C 8.372969 6.405211 6.524667 6.142689 6.763630 22 C 9.251419 7.484149 7.590651 7.340289 7.878858 23 C 9.248099 7.672091 7.623011 7.538121 7.927633 24 C 8.357955 6.825587 6.590670 6.593846 6.867447 25 C 7.380971 5.626813 5.335134 5.232166 5.557871 26 C 3.298508 2.514215 1.523577 2.534634 2.995325 27 C 3.715533 3.581480 2.532380 3.619858 3.661985 28 C 4.379186 4.721707 3.806811 4.767105 4.655392 29 C 4.687710 5.080768 4.350507 5.121815 5.094898 30 C 4.358261 4.392346 3.848281 4.420286 4.636206 31 C 3.667637 3.108357 2.562043 3.123455 3.614980 32 H 3.129842 4.455190 5.212034 6.625422 7.624777 33 H 1.081178 2.857386 3.579646 4.861532 5.901351 34 H 4.378954 2.657120 1.921960 2.475972 3.068861 35 H 4.904645 2.737496 2.167646 1.093602 2.154212 36 H 8.124723 5.740400 5.871779 4.948578 5.669381 37 H 8.619749 6.560862 6.817947 6.309399 7.041049 38 H 10.091729 8.347290 8.553607 8.271854 8.857514 39 H 8.603970 7.281088 6.931202 7.069756 7.210111 40 H 6.826468 5.136052 4.615943 4.606998 4.786438 41 H 4.003443 3.821818 2.723783 3.860113 3.813778 42 H 5.520008 6.128684 5.434352 6.172796 6.059305 43 H 5.007392 5.073218 4.697539 5.095314 5.349517 44 H 2.723471 1.091316 2.188170 2.813055 4.223483 45 H 3.300828 1.091452 2.176489 2.731043 4.174186 46 H 6.060763 4.218441 2.781334 2.167862 1.092443 47 H 6.834321 4.708121 3.511275 2.170683 1.092973 48 H 5.862038 4.237242 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735482 6.607681 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719646 3.026244 2.501491 3.716134 1.402242 22 C 5.975445 4.403587 3.772379 2.451177 2.423296 23 C 6.322857 5.203691 4.267626 1.428957 2.798839 24 C 5.540657 4.941976 3.762320 2.451604 2.423591 25 C 4.157489 3.762157 2.485095 3.717191 1.401621 26 C 3.860761 6.240901 5.750922 10.286364 6.758528 27 C 4.869057 7.231766 6.548129 10.520070 7.364669 28 C 6.123421 8.524277 7.900751 11.855019 8.744371 29 C 6.573608 8.983663 8.547367 12.904732 9.541987 30 C 5.868580 8.213064 7.959342 12.724443 9.089803 31 C 4.527047 6.851260 6.606911 11.483765 7.761481 32 H 6.758527 7.930711 7.043812 8.882571 7.136748 33 H 5.722540 7.619976 7.213245 11.281422 8.075561 34 H 2.430955 4.179087 3.163857 7.097583 3.775255 35 H 2.118737 4.261010 4.330079 9.797715 5.699552 36 H 3.489918 1.080586 2.214891 6.603708 2.938925 37 H 4.826190 2.738203 2.728272 4.581820 2.162382 38 H 6.863470 5.067057 4.646696 2.673227 3.406842 39 H 6.182874 5.881437 4.632027 2.674419 3.407154 40 H 3.778452 4.032860 2.685237 4.591847 2.151397 41 H 4.886261 7.128789 6.269240 9.755599 6.899046 42 H 7.638087 10.050613 9.624049 13.922549 10.612540 43 H 6.513910 8.773878 8.661449 13.618663 9.866638 44 H 3.379846 5.136010 5.003905 9.876007 6.124085 45 H 2.551912 3.918845 3.530735 8.121783 4.475406 46 H 2.763979 4.793451 4.183915 8.566042 5.079270 47 H 2.689683 4.480799 4.392782 9.428155 5.578143 48 H 3.434282 5.703981 5.399762 10.234442 6.521949 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426821 1.400862 0.000000 25 C 2.414528 2.788911 2.410298 1.385655 0.000000 26 C 8.032255 9.073203 9.026369 7.917265 6.706577 27 C 8.697561 9.605106 9.358695 8.136138 7.051323 28 C 10.080354 10.988217 10.717690 9.473450 8.413016 29 C 10.841531 11.849047 11.704908 10.515434 9.373682 30 C 10.323886 11.431275 11.449935 10.355105 9.124457 31 C 8.970088 10.101231 10.181091 9.138481 7.876130 32 H 7.917245 8.365095 8.089096 7.319482 6.812139 33 H 9.096743 10.059815 10.113529 9.206201 8.149334 34 H 5.106749 6.000216 5.844639 4.726411 3.533580 35 H 6.800756 8.070078 8.397957 7.541052 6.166344 36 H 2.928515 4.248982 5.272022 5.286251 4.290064 37 H 1.085087 2.132821 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158354 3.409018 3.873519 39 H 3.873716 3.409324 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394009 2.142933 1.084233 41 H 8.249609 9.042506 8.664809 7.390215 6.406710 42 H 11.918943 12.915469 12.742527 11.532534 10.412692 43 H 11.054220 12.213818 12.315568 11.266708 10.003444 44 H 7.090876 8.248167 8.557975 7.779318 6.543225 45 H 5.418978 6.518627 6.814165 6.092883 4.902394 46 H 6.434517 7.421075 7.300057 6.144445 4.914854 47 H 6.773544 7.929196 8.084594 7.121585 5.810547 48 H 7.826555 8.928639 8.928152 7.816277 6.534874 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395957 2.380279 2.723385 2.395500 1.384939 32 H 5.626320 5.611816 6.434443 7.199660 7.211727 33 H 3.139085 3.651113 4.059734 4.058434 3.593002 34 H 3.193686 3.609097 4.993778 5.875526 5.632160 35 H 2.761126 4.038796 4.995883 5.052050 4.099010 36 H 7.294960 8.307921 9.595263 10.023949 9.208585 37 H 8.336543 9.142957 10.512597 11.160012 10.517949 38 H 10.052537 10.629934 12.015192 12.846585 12.382718 39 H 8.139591 8.173562 9.456776 10.591360 10.572974 40 H 5.885278 6.113554 7.452920 8.462775 8.305574 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411440 3.870182 3.380227 2.164331 1.084430 44 H 2.738362 3.986807 4.924684 4.980567 4.046573 45 H 3.459715 4.486824 5.711446 6.134234 5.429871 46 H 3.321291 3.651945 4.734079 5.439957 5.222887 47 H 4.004646 4.723696 5.636630 5.958197 5.404403 48 H 2.663039 3.187348 3.924800 4.234173 3.847351 31 32 33 34 35 31 C 0.000000 32 H 6.474747 0.000000 33 H 3.096636 4.161173 0.000000 34 H 4.431781 5.006259 4.955046 0.000000 35 H 2.827930 7.117711 4.774113 3.479570 0.000000 36 H 7.848880 8.734544 8.544534 5.221371 5.204330 37 H 9.140951 8.379668 9.278479 5.636670 6.814510 38 H 11.036721 9.124279 10.903861 7.024779 8.939326 39 H 9.433584 7.367218 9.477064 5.013434 8.079076 40 H 7.116480 6.442435 7.555928 2.745145 5.623862 41 H 3.368759 5.269175 4.209891 3.169422 4.519594 42 H 3.389588 7.981383 4.825449 6.929591 6.059130 43 H 2.135596 8.002041 4.102809 6.553201 4.570974 44 H 2.802975 5.152988 2.684244 3.639716 2.561261 45 H 4.102920 4.594121 3.789914 2.552692 3.023434 46 H 4.246933 7.399138 6.235499 2.645295 3.062039 47 H 4.425973 8.583118 6.822664 3.878725 2.513590 48 H 3.064512 7.871969 5.722027 3.742023 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306229 0.000000 38 H 4.708672 2.457352 0.000000 39 H 6.300852 4.958543 4.304358 0.000000 40 H 4.762387 4.299319 4.957738 2.473261 0.000000 41 H 8.205808 8.805918 10.089081 7.325656 5.423833 42 H 11.086978 12.243192 13.918276 11.567058 9.481674 43 H 9.720082 11.164965 13.133964 11.536911 9.226420 44 H 6.026945 7.105334 9.057743 8.292710 6.097776 45 H 4.824253 5.524346 7.339439 6.662752 4.587136 46 H 5.804904 6.869975 8.446134 6.371984 4.036507 47 H 5.371493 6.958557 8.857934 7.541269 5.154900 48 H 6.700660 8.106386 9.918051 8.081855 5.697036 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953017 2.522812 0.000000 44 H 4.472758 5.980393 4.525141 0.000000 45 H 4.562843 7.193157 6.080592 1.772827 0.000000 46 H 3.490851 6.395497 6.058333 4.762407 4.401567 47 H 4.892011 6.872572 5.984578 4.908075 4.821359 48 H 3.550089 5.131425 4.545187 4.413757 4.734834 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305668 0.0724291 0.0656209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9869616339 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= -0.000014 -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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3292. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2414 615. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3292. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2790 367. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 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 -0.000000071 0.000000042 -0.000000091 2 9 0.000000208 0.000000696 0.000000397 3 9 0.000000115 0.000000854 0.000000170 4 8 0.000000010 0.000000130 -0.000000080 5 7 0.000000162 -0.000000001 0.000000547 6 7 0.000000216 -0.000000258 0.000000433 7 7 0.000000367 -0.000000010 0.000000794 8 7 -0.000000133 -0.000000132 -0.000000233 9 7 -0.000000451 -0.000001485 -0.000000808 10 6 0.000000282 -0.000000258 0.000000605 11 6 0.000000328 0.000000087 0.000000714 12 6 0.000000235 0.000000099 0.000000327 13 6 0.000000083 0.000000325 0.000000125 14 6 0.000000000 0.000000306 -0.000000051 15 6 -0.000000114 0.000000524 -0.000000255 16 6 -0.000000054 0.000000076 -0.000000141 17 6 -0.000000107 -0.000000245 -0.000000291 18 6 -0.000000145 -0.000000349 -0.000000207 19 6 -0.000000189 -0.000001422 -0.000000526 20 6 -0.000000210 -0.000000573 -0.000000387 21 6 -0.000000238 -0.000000790 -0.000000494 22 6 -0.000000360 -0.000001002 -0.000000476 23 6 -0.000000386 -0.000001026 -0.000000610 24 6 -0.000000315 -0.000000817 -0.000000725 25 6 -0.000000292 -0.000000577 -0.000000474 26 6 0.000000142 0.000000518 0.000000204 27 6 0.000000101 0.000000567 0.000000151 28 6 0.000000116 0.000000820 0.000000231 29 6 0.000000234 0.000001005 0.000000367 30 6 0.000000237 0.000000960 0.000000440 31 6 0.000000165 0.000000749 0.000000322 32 1 0.000000281 -0.000000431 0.000000645 33 1 0.000000360 0.000000339 0.000000769 34 1 -0.000000051 -0.000000055 -0.000000033 35 1 0.000000051 0.000000474 0.000000064 36 1 -0.000000136 -0.000000392 -0.000000298 37 1 -0.000000168 -0.000000805 -0.000000331 38 1 -0.000000269 -0.000001231 -0.000000490 39 1 -0.000000309 -0.000000862 -0.000000629 40 1 -0.000000232 -0.000000427 -0.000000458 41 1 0.000000034 0.000000430 0.000000049 42 1 0.000000250 0.000001188 0.000000435 43 1 0.000000290 0.000001112 0.000000536 44 1 0.000000225 0.000000222 0.000000462 45 1 0.000000117 -0.000000065 0.000000305 46 1 -0.000000154 0.000000416 -0.000000385 47 1 -0.000000159 0.000000557 -0.000000399 48 1 -0.000000068 0.000000717 -0.000000221 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001485 RMS 0.000000479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000223 RMS 0.000000032 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= -4.55D-13 DEPred=-3.69D-12 R= 1.23D-01 Trust test= 1.23D-01 RLast= 3.99D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 -1 0 Eigenvalues --- 0.00208 0.00314 0.00342 0.00420 0.00693 Eigenvalues --- 0.00849 0.00956 0.01331 0.01483 0.01655 Eigenvalues --- 0.01805 0.01915 0.02037 0.02072 0.02078 Eigenvalues --- 0.02139 0.02150 0.02169 0.02184 0.02194 Eigenvalues --- 0.02203 0.02211 0.02219 0.02236 0.02242 Eigenvalues --- 0.02261 0.02269 0.02286 0.02295 0.02405 Eigenvalues --- 0.02449 0.02500 0.03199 0.04546 0.04780 Eigenvalues --- 0.04888 0.05064 0.05448 0.05546 0.05598 Eigenvalues --- 0.05845 0.05929 0.06537 0.06701 0.07449 Eigenvalues --- 0.07472 0.08510 0.08659 0.09840 0.12720 Eigenvalues --- 0.14921 0.15364 0.15819 0.15903 0.15961 Eigenvalues --- 0.15993 0.16001 0.16002 0.16010 0.16019 Eigenvalues --- 0.16028 0.16098 0.16137 0.16943 0.18126 Eigenvalues --- 0.19091 0.19489 0.20764 0.21668 0.22109 Eigenvalues --- 0.22191 0.22859 0.23070 0.23505 0.23795 Eigenvalues --- 0.24234 0.24562 0.24804 0.24900 0.25010 Eigenvalues --- 0.25114 0.25378 0.25755 0.26233 0.26706 Eigenvalues --- 0.27493 0.28591 0.29548 0.29970 0.30756 Eigenvalues --- 0.32719 0.33564 0.34462 0.34500 0.34552 Eigenvalues --- 0.34685 0.34731 0.34786 0.35066 0.35349 Eigenvalues --- 0.35419 0.35446 0.35482 0.35496 0.35556 Eigenvalues --- 0.35679 0.35915 0.35996 0.36440 0.37006 Eigenvalues --- 0.39749 0.40964 0.41539 0.42242 0.42531 Eigenvalues --- 0.42975 0.44035 0.45490 0.45689 0.46795 Eigenvalues --- 0.46915 0.46964 0.47452 0.47718 0.47839 Eigenvalues --- 0.48076 0.48761 0.49269 0.51544 0.51823 Eigenvalues --- 0.52971 0.54203 0.54352 0.56791 0.59576 Eigenvalues --- 0.62415 0.68012 1.26607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 210 209 208 207 206 205 204 203 202 201 RFO step: Lambda=-2.10577688D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08477190D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001817 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 0.00000 0.00000 0.00000 0.00000 3.27903 R2 3.23777 -0.00000 0.00000 -0.00000 -0.00000 3.23777 R3 2.55707 0.00000 0.00000 0.00000 0.00000 2.55707 R4 2.53667 0.00000 0.00000 0.00000 0.00000 2.53667 R5 2.64916 0.00000 0.00000 -0.00000 -0.00000 2.64916 R6 1.84578 0.00000 0.00000 0.00000 0.00000 1.84578 R7 2.54818 -0.00000 0.00000 0.00000 0.00000 2.54818 R8 2.54156 -0.00000 0.00000 0.00000 0.00000 2.54156 R9 2.72919 -0.00000 0.00000 -0.00000 -0.00000 2.72919 R10 2.49586 0.00000 0.00000 -0.00000 -0.00000 2.49586 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49618 0.00000 0.00000 -0.00000 -0.00000 2.49618 R13 2.46433 -0.00000 0.00000 -0.00000 -0.00000 2.46433 R14 2.60306 -0.00000 0.00000 0.00000 0.00000 2.60306 R15 2.19649 -0.00000 0.00000 -0.00000 -0.00000 2.19649 R16 2.04433 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2.64868 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05052 -0.00000 0.00000 0.00000 0.00000 2.05052 R37 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64725 0.00000 0.00000 0.00000 0.00000 2.64725 R40 2.61851 0.00000 0.00000 -0.00000 -0.00000 2.61851 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 2.63625 -0.00000 0.00000 -0.00000 -0.00000 2.63625 R44 2.63798 0.00000 0.00000 0.00000 0.00000 2.63798 R45 2.61936 0.00000 0.00000 0.00000 0.00000 2.61936 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61876 -0.00000 0.00000 -0.00000 -0.00000 2.61876 R48 2.62818 0.00000 0.00000 0.00000 0.00000 2.62818 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61715 -0.00000 0.00000 -0.00000 -0.00000 2.61715 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56465 -0.00000 0.00000 -0.00000 -0.00000 1.56465 A2 1.85758 0.00000 0.00000 0.00000 0.00000 1.85758 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.11036 0.00000 0.00000 0.00000 0.00000 2.11036 A5 2.25826 -0.00000 0.00000 -0.00000 -0.00000 2.25826 A6 1.78747 0.00000 0.00000 -0.00000 -0.00000 1.78747 A7 1.78454 -0.00000 0.00000 -0.00000 -0.00000 1.78454 A8 1.96018 0.00000 0.00000 -0.00000 -0.00000 1.96018 A9 2.01053 0.00000 0.00000 0.00000 0.00000 2.01053 A10 2.12142 0.00000 0.00000 -0.00000 -0.00000 2.12142 A11 2.15121 -0.00000 0.00000 -0.00000 -0.00000 2.15121 A12 1.92827 0.00000 0.00000 0.00000 0.00000 1.92827 A13 2.14580 -0.00000 0.00000 0.00000 0.00000 2.14580 A14 2.20906 -0.00000 0.00000 -0.00000 -0.00000 2.20906 A15 1.96613 0.00000 0.00000 0.00000 0.00000 1.96613 A16 1.90001 -0.00000 0.00000 -0.00000 -0.00000 1.90001 A17 1.85811 -0.00000 0.00000 0.00000 0.00000 1.85811 A18 1.92877 -0.00000 0.00000 -0.00000 -0.00000 1.92877 A19 1.91261 -0.00000 0.00000 0.00000 0.00000 1.91261 A20 1.89580 0.00000 0.00000 -0.00000 -0.00000 1.89580 A21 1.91772 0.00000 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0.00000 0.00000 0.00000 0.00000 0.01441 D103 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D104 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D105 -0.01260 -0.00000 0.00000 -0.00000 -0.00000 -0.01260 D106 3.12607 -0.00000 0.00000 -0.00000 -0.00000 3.12606 D107 -3.13848 -0.00000 0.00000 0.00000 0.00000 -3.13848 D108 0.00019 -0.00000 0.00000 0.00000 0.00000 0.00019 D109 3.14106 -0.00000 0.00000 -0.00000 -0.00000 3.14106 D110 -0.00037 -0.00000 0.00000 -0.00000 -0.00000 -0.00037 D111 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D112 -3.14090 0.00000 0.00000 0.00000 0.00000 -3.14090 D113 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14117 D114 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D115 0.00026 -0.00000 0.00000 -0.00000 -0.00000 0.00026 D116 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D117 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D118 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D120 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D121 3.13842 -0.00000 0.00000 -0.00000 -0.00000 3.13842 D122 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D123 -0.00389 0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14058 0.00000 0.00000 0.00000 0.00000 3.14058 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=-7.672993D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963930 7.975234 6.692536 2 9 0 -2.001262 10.812191 2.800645 3 9 0 2.380797 9.369820 -0.041606 4 8 0 1.081695 8.427953 4.472777 5 7 0 1.113057 11.199951 5.092893 6 7 0 2.115476 10.927998 5.952824 7 7 0 2.702482 12.609300 4.559582 8 7 0 -0.488442 7.381183 6.490045 9 7 0 3.763520 4.213866 11.973991 10 6 0 3.041950 11.797873 5.593175 11 6 0 1.480417 12.199222 4.271091 12 6 0 -0.110831 10.433495 5.113690 13 6 0 -0.055746 9.193707 4.181044 14 6 0 -1.351871 8.340589 4.376919 15 6 0 -1.362347 7.116073 3.454836 16 6 0 -1.474215 7.892836 5.806627 17 6 0 -2.183560 7.277738 8.049042 18 6 0 -0.863940 7.032996 7.768802 19 6 0 2.979740 4.694533 11.262892 20 6 0 0.123598 6.439555 8.679947 21 6 0 -0.114762 6.363675 10.059696 22 6 0 0.815704 5.790187 10.909672 23 6 0 2.015252 5.284744 10.389201 24 6 0 2.268865 5.362409 9.013678 25 6 0 1.328752 5.935239 8.172197 26 6 0 0.065416 9.648017 2.731834 27 6 0 1.181930 9.294132 1.974006 28 6 0 1.294471 9.726228 0.661790 29 6 0 0.328222 10.510806 0.052518 30 6 0 -0.790360 10.871022 0.796340 31 6 0 -0.900855 10.438656 2.107410 32 1 0 3.995474 11.851799 6.101308 33 1 0 0.834176 12.593242 3.499037 34 1 0 0.907117 7.988417 5.327387 35 1 0 -2.211777 8.973378 4.140051 36 1 0 -2.733602 7.070144 8.955699 37 1 0 -1.028456 6.771500 10.479525 38 1 0 0.624301 5.738319 11.976026 39 1 0 3.197536 4.971578 8.611793 40 1 0 1.519886 5.989451 7.106321 41 1 0 1.956956 8.682334 2.418513 42 1 0 0.450741 10.829934 -0.976321 43 1 0 -1.578962 11.482784 0.372262 44 1 0 -0.940225 11.085491 4.834446 45 1 0 -0.254947 10.108834 6.145724 46 1 0 -0.479317 6.499203 3.636939 47 1 0 -2.254896 6.511463 3.634821 48 1 0 -1.362587 7.423911 2.406342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911402 0.000000 3 F 8.709744 5.418604 0.000000 4 O 4.636741 4.240901 4.791078 0.000000 5 N 5.438702 3.886353 5.596393 2.840686 0.000000 6 N 5.921685 5.186249 6.199314 3.083743 1.348438 7 N 7.624453 5.333729 5.636367 4.485326 2.190196 8 N 2.553808 5.260429 7.406056 2.762323 4.370334 9 N 9.343459 12.685459 13.148017 9.012154 10.157748 10 C 7.203593 5.848399 6.171168 4.056384 2.080486 11 C 6.592244 4.025935 5.235986 3.797647 1.344936 12 C 4.083623 3.011199 5.823803 2.419728 1.444225 13 C 4.031104 2.882711 4.878374 1.401878 2.494510 14 C 2.845049 3.002527 5.874988 2.437019 3.842451 15 C 3.712940 3.807555 5.596035 2.954754 5.048654 16 C 1.735187 4.223310 7.158521 2.932265 4.259155 17 C 1.713355 6.330187 9.522014 4.977405 5.915256 18 C 2.540889 6.344951 8.774482 4.073719 5.332215 19 C 8.184030 11.569172 12.247804 7.977886 9.158267 20 C 3.980067 7.628969 9.473483 4.750995 6.042132 21 C 4.696024 8.720206 10.830560 6.075065 7.040329 22 C 6.069950 9.945458 11.627285 6.961478 7.949143 23 C 6.759905 10.211329 11.208176 6.764272 7.990902 24 C 6.292590 9.302467 9.903032 5.605954 7.126384 25 C 4.977759 7.982933 8.964914 4.467702 6.102936 26 C 5.259496 2.373014 3.623582 2.356324 3.013412 27 C 6.418113 3.622230 2.346423 2.646539 3.655727 28 C 7.587480 4.076257 1.342347 4.031676 4.673268 29 C 7.833086 3.615181 2.350270 4.944157 5.147452 30 C 6.919186 2.342432 3.607214 4.794723 4.710792 31 C 5.598938 1.353145 4.065700 3.683530 3.680831 32 H 7.988155 6.923584 6.819295 4.781731 3.122521 33 H 6.778646 3.420468 5.031762 4.284748 2.135278 34 H 4.104730 4.776693 5.736383 0.976743 3.226662 35 H 2.842043 2.284636 6.223757 3.354870 4.113399 36 H 2.448294 7.240436 10.601748 6.041252 6.839105 37 H 4.419990 8.731479 11.360830 6.578570 7.294728 38 H 6.767160 10.808579 12.676615 7.983864 8.800331 39 H 7.118227 9.742161 9.741299 5.792648 7.451197 40 H 4.921296 7.361804 7.953674 3.615779 5.600778 41 H 6.556095 4.511077 2.589298 2.247396 3.768669 42 H 8.866829 4.503122 2.594367 5.988346 6.116448 43 H 7.359817 2.554423 4.507282 5.764140 5.441628 44 H 4.149890 2.310160 6.143988 3.358791 2.072646 45 H 3.491395 3.838473 6.765821 2.722265 2.042162 46 H 4.205787 4.649471 5.472877 2.618293 5.172281 47 H 3.463376 4.388216 6.570842 3.938013 5.954074 48 H 4.608657 3.470422 4.877697 3.354514 5.254031 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432707 6.421985 0.000000 9 N 9.167882 11.250892 7.627892 0.000000 10 C 1.320751 1.357191 5.724962 9.937436 0.000000 11 C 2.201712 1.320922 5.658061 11.327538 2.085035 12 C 2.430045 3.599429 3.369503 10.037834 3.468639 13 C 3.295630 4.406517 2.967146 10.005780 4.286200 14 C 4.604417 5.890079 2.476140 10.045524 5.721691 15 C 5.732885 6.922344 3.169619 10.357283 6.774184 16 C 4.703133 6.422223 1.304069 8.888479 5.974162 17 C 6.016663 8.029651 2.305341 7.756307 7.332725 18 C 5.229316 7.356197 1.377481 6.858899 6.534017 19 C 8.234067 10.375682 6.482780 1.162331 9.088839 20 C 5.617019 7.854541 2.461083 5.390125 6.837874 21 C 6.532488 8.786123 3.730599 4.829832 7.710068 22 C 7.256504 9.507044 4.874953 3.508159 8.325479 23 C 7.178984 9.386473 5.085958 2.591289 8.153332 24 C 6.353593 8.517302 4.248167 3.509500 7.328895 25 C 5.520162 7.712406 2.867505 4.831652 6.629998 26 C 4.026894 4.366232 4.423736 11.341227 4.654988 27 C 4.401366 4.470752 5.181131 11.509709 4.777738 28 C 5.487562 5.048502 6.530434 12.823736 5.627073 29 C 6.179153 5.509483 7.204390 13.913096 6.302360 30 C 5.919160 5.420659 6.684939 13.783883 6.209290 31 C 4.911713 4.869177 5.359637 12.563989 5.435415 32 H 2.099964 2.150013 6.343740 9.637439 1.081812 33 H 3.230455 2.148390 6.153129 12.272727 3.145201 34 H 3.239203 5.016515 1.915226 8.159878 4.374941 35 H 5.082500 6.127469 3.320758 10.942017 6.139298 36 H 6.885772 8.919591 3.349169 7.712393 8.186268 37 H 6.903028 9.112932 4.071766 5.633645 8.106111 38 H 8.089211 10.321476 5.833797 3.489794 9.127103 39 H 6.612103 8.660271 4.888195 3.492683 7.465558 40 H 5.106323 7.190746 2.519940 5.646309 6.192258 41 H 4.190404 4.534429 4.924463 10.702244 4.578457 42 H 7.126992 6.235599 8.277836 14.915007 7.128082 43 H 6.715604 6.093722 7.445779 14.696237 6.979258 44 H 3.257742 3.958138 4.082525 10.968936 4.115929 45 H 2.515382 4.185040 2.759195 9.212352 3.745356 46 H 5.631208 6.950425 2.986333 9.629686 6.655981 47 H 6.631672 7.912926 3.468296 10.537649 7.735493 48 H 6.078905 6.931773 4.176432 11.319066 6.977635 11 12 13 14 15 11 C 0.000000 12 C 2.521871 0.000000 13 C 3.376540 1.552397 0.000000 14 C 4.787702 2.542295 1.564006 0.000000 15 C 5.880985 3.914509 2.559521 1.532902 0.000000 16 C 5.443590 2.965456 2.519293 1.503169 2.479273 17 C 7.205459 4.782395 4.812477 3.912269 4.669824 18 C 6.664824 4.379519 4.265426 3.667799 4.343456 19 C 10.365983 8.961026 8.922405 8.914774 9.256527 20 C 7.379210 5.359543 5.278034 4.930212 5.474257 21 C 8.372941 6.405187 6.524654 6.142685 6.763634 22 C 9.251396 7.484129 7.590639 7.340285 7.878861 23 C 9.248099 7.672085 7.623008 7.538119 7.927633 24 C 8.357978 6.825597 6.590677 6.593847 6.867442 25 C 7.380996 5.626826 5.335143 5.232168 5.557866 26 C 3.298513 2.514215 1.523577 2.534635 2.995326 27 C 3.715540 3.581479 2.532379 3.619859 3.661987 28 C 4.379192 4.721706 3.806811 4.767106 4.655394 29 C 4.687713 5.080768 4.350507 5.121816 5.094901 30 C 4.358261 4.392346 3.848281 4.420287 4.636208 31 C 3.667637 3.108357 2.562043 3.123455 3.614982 32 H 3.129842 4.455190 5.212030 6.625422 7.624773 33 H 1.081178 2.857385 3.579655 4.861536 5.901360 34 H 4.378962 2.657120 1.921961 2.475972 3.068860 35 H 4.904644 2.737497 2.167647 1.093602 2.154212 36 H 8.124712 5.740391 5.871776 4.948579 5.669386 37 H 8.619701 6.560825 6.817925 6.309392 7.041055 38 H 10.091691 8.347260 8.553591 8.271849 8.857520 39 H 8.604012 7.281109 6.931216 7.069759 7.210104 40 H 6.826517 5.136082 4.615964 4.607002 4.786427 41 H 4.003452 3.821817 2.723782 3.860114 3.813780 42 H 5.520010 6.128683 5.434352 6.172797 6.059308 43 H 5.007389 5.073219 4.697539 5.095315 5.349519 44 H 2.723467 1.091316 2.188169 2.813053 4.223481 45 H 3.300827 1.091453 2.176489 2.731044 4.174187 46 H 6.060769 4.218439 2.781334 2.167862 1.092443 47 H 6.834325 4.708121 3.511275 2.170684 1.092973 48 H 5.862043 4.237242 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735481 6.607680 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719644 3.026246 2.501490 3.716135 1.402242 22 C 5.975443 4.403589 3.772379 2.451178 2.423296 23 C 6.322856 5.203691 4.267625 1.428958 2.798838 24 C 5.540657 4.941973 3.762319 2.451604 2.423591 25 C 4.157490 3.762155 2.485095 3.717191 1.401621 26 C 3.860761 6.240899 5.750921 10.286362 6.758525 27 C 4.869057 7.231766 6.548128 10.520068 7.364667 28 C 6.123421 8.524277 7.900750 11.855017 8.744369 29 C 6.573608 8.983662 8.547366 12.904730 9.541986 30 C 5.868580 8.213062 7.959340 12.724440 9.089801 31 C 4.527047 6.851258 6.606909 11.483763 7.761479 32 H 6.758530 7.930711 7.043814 8.882575 7.136750 33 H 5.722539 7.619964 7.213240 11.281422 8.075557 34 H 2.430956 4.179086 3.163855 7.097581 3.775253 35 H 2.118737 4.261010 4.330079 9.797715 5.699552 36 H 3.489918 1.080586 2.214890 6.603706 2.938923 37 H 4.826185 2.738209 2.728271 4.581821 2.162382 38 H 6.863468 5.067060 4.646696 2.673227 3.406842 39 H 6.182876 5.881434 4.632026 2.674418 3.407154 40 H 3.778454 4.032855 2.685236 4.591847 2.151397 41 H 4.886262 7.128788 6.269240 9.755597 6.899044 42 H 7.638088 10.050613 9.624048 13.922547 10.612538 43 H 6.513910 8.773876 8.661447 13.618661 9.866635 44 H 3.379842 5.136000 5.003897 9.876001 6.124077 45 H 2.551911 3.918836 3.530728 8.121777 4.475399 46 H 2.763979 4.793456 4.183917 8.566041 5.079271 47 H 2.689684 4.480806 4.392785 9.428155 5.578145 48 H 3.434282 5.703984 5.399764 10.234441 6.521949 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426822 1.400862 0.000000 25 C 2.414528 2.788912 2.410298 1.385655 0.000000 26 C 8.032243 9.073192 9.026367 7.917272 6.706585 27 C 8.697550 9.605096 9.358693 8.136145 7.051332 28 C 10.080344 10.988208 10.717688 9.473457 8.413024 29 C 10.841520 11.849037 11.704906 10.515440 9.373690 30 C 10.323875 11.431265 11.449933 10.355112 9.124465 31 C 8.970076 10.101220 10.181089 9.138488 7.876138 32 H 7.917221 8.365073 8.089100 7.319513 6.812171 33 H 9.096715 10.059791 10.113528 9.206223 8.149357 34 H 5.106738 6.000206 5.844637 4.726417 3.533590 35 H 6.800751 8.070075 8.397957 7.541054 6.166346 36 H 2.928520 4.248985 5.272020 5.286246 4.290059 37 H 1.085087 2.132821 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158354 3.409019 3.873519 39 H 3.873716 3.409324 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394010 2.142933 1.084233 41 H 8.249598 9.042496 8.664807 7.390223 6.406718 42 H 11.918932 12.915459 12.742525 11.532541 10.412700 43 H 11.054209 12.213807 12.315565 11.266714 10.003451 44 H 7.090852 8.248145 8.557969 7.779326 6.543236 45 H 5.418953 6.518605 6.814158 6.092893 4.902407 46 H 6.434522 7.421080 7.300057 6.144439 4.914848 47 H 6.773555 7.929204 8.084594 7.121576 5.810538 48 H 7.826558 8.928641 8.928151 7.816273 6.534870 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395957 2.380279 2.723385 2.395500 1.384939 32 H 5.626311 5.611801 6.434425 7.199643 7.211714 33 H 3.139099 3.651134 4.059755 4.058450 3.593011 34 H 3.193686 3.609097 4.993778 5.875527 5.632161 35 H 2.761126 4.038797 4.995883 5.052050 4.099010 36 H 7.294959 8.307920 9.595262 10.023949 9.208583 37 H 8.336523 9.142938 10.512578 11.159994 10.517930 38 H 10.052521 10.629918 12.015177 12.846570 12.382702 39 H 8.139606 8.173577 9.456791 10.591374 10.572988 40 H 5.885298 6.113574 7.452938 8.462793 8.305591 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411440 3.870182 3.380227 2.164331 1.084430 44 H 2.738362 3.986807 4.924684 4.980568 4.046574 45 H 3.459716 4.486824 5.711446 6.134234 5.429872 46 H 3.321292 3.651947 4.734081 5.439960 5.222888 47 H 4.004647 4.723698 5.636632 5.958199 5.404405 48 H 2.663040 3.187351 3.924803 4.234176 3.847353 31 32 33 34 35 31 C 0.000000 32 H 6.474739 0.000000 33 H 3.096643 4.161173 0.000000 34 H 4.431782 5.006259 4.955057 0.000000 35 H 2.827929 7.117711 4.774112 3.479571 0.000000 36 H 7.848878 8.734543 8.544519 5.221370 5.204331 37 H 9.140931 8.379624 9.278431 5.636652 6.814502 38 H 11.036705 9.124241 10.903823 7.024765 8.939320 39 H 9.433597 7.367271 9.477104 5.013448 8.079081 40 H 7.116497 6.442493 7.555975 2.745170 5.623867 41 H 3.368759 5.269159 4.209913 3.169421 4.519594 42 H 3.389588 7.981364 4.825464 6.929591 6.059130 43 H 2.135596 8.002030 4.102813 6.553202 4.570974 44 H 2.802976 5.152989 2.684237 3.639716 2.561260 45 H 4.102921 4.594125 3.789910 2.552692 3.023437 46 H 4.246934 7.399132 6.235510 2.645293 3.062039 47 H 4.425975 8.583116 6.822670 3.878724 2.513591 48 H 3.064513 7.871962 5.722039 3.742022 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306243 0.000000 38 H 4.708678 2.457353 0.000000 39 H 6.300845 4.958543 4.304358 0.000000 40 H 4.762378 4.299319 4.957738 2.473261 0.000000 41 H 8.205808 8.805900 10.089066 7.325671 5.423854 42 H 11.086978 12.243174 13.918260 11.567072 9.481691 43 H 9.720080 11.164945 13.133948 11.536924 9.226436 44 H 6.026934 7.105295 9.057713 8.292729 6.097802 45 H 4.824243 5.524305 7.339408 6.662773 4.587167 46 H 5.804910 6.869984 8.446141 6.371975 4.036492 47 H 5.371501 6.958574 8.857948 7.541255 5.154880 48 H 6.700665 8.106391 9.918055 8.081849 5.697028 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953017 2.522813 0.000000 44 H 4.472757 5.980394 4.525142 0.000000 45 H 4.562841 7.193157 6.080593 1.772827 0.000000 46 H 3.490852 6.395499 6.058334 4.762405 4.401566 47 H 4.892012 6.872575 5.984580 4.908074 4.821360 48 H 3.550090 5.131428 4.545189 4.413757 4.734835 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305668 0.0724291 0.0656209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9871074095 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= 0.000022 0.000003 -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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 723. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 3009 2537. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 723. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3112 1481. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 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 -0.000000014 0.000000088 -0.000000214 2 9 0.000000237 0.000000688 0.000000430 3 9 0.000000111 0.000000842 0.000000179 4 8 -0.000000004 0.000000132 0.000000071 5 7 0.000000421 0.000000032 0.000000438 6 7 0.000000110 -0.000000245 0.000000469 7 7 0.000000337 -0.000000035 0.000000736 8 7 -0.000000075 -0.000000149 -0.000000120 9 7 -0.000000388 -0.000001531 -0.000000742 10 6 0.000000302 -0.000000256 0.000000687 11 6 0.000000280 0.000000144 0.000000673 12 6 0.000000030 0.000000137 0.000000391 13 6 0.000000039 0.000000170 0.000000093 14 6 -0.000000005 0.000000401 -0.000000054 15 6 -0.000000085 0.000000512 -0.000000303 16 6 -0.000000124 0.000000135 -0.000000124 17 6 -0.000000100 -0.000000327 -0.000000160 18 6 -0.000000107 -0.000000277 -0.000000427 19 6 -0.000000502 -0.000001222 -0.000000798 20 6 -0.000000191 -0.000000597 -0.000000417 21 6 -0.000000186 -0.000000843 -0.000000327 22 6 -0.000000265 -0.000001077 -0.000000504 23 6 -0.000000267 -0.000001081 -0.000000644 24 6 -0.000000264 -0.000000844 -0.000000456 25 6 -0.000000254 -0.000000583 -0.000000451 26 6 0.000000069 0.000000548 0.000000230 27 6 0.000000088 0.000000594 0.000000142 28 6 0.000000179 0.000000799 0.000000230 29 6 0.000000185 0.000001012 0.000000375 30 6 0.000000237 0.000000977 0.000000402 31 6 0.000000213 0.000000702 0.000000392 32 1 0.000000294 -0.000000435 0.000000653 33 1 0.000000389 0.000000291 0.000000773 34 1 -0.000000045 -0.000000005 -0.000000154 35 1 0.000000038 0.000000449 0.000000066 36 1 -0.000000184 -0.000000376 -0.000000304 37 1 -0.000000208 -0.000000830 -0.000000333 38 1 -0.000000298 -0.000001244 -0.000000537 39 1 -0.000000346 -0.000000813 -0.000000650 40 1 -0.000000219 -0.000000400 -0.000000465 41 1 0.000000043 0.000000420 0.000000027 42 1 0.000000242 0.000001189 0.000000427 43 1 0.000000302 0.000001108 0.000000534 44 1 0.000000221 0.000000230 0.000000486 45 1 0.000000162 -0.000000113 0.000000261 46 1 -0.000000168 0.000000397 -0.000000382 47 1 -0.000000160 0.000000570 -0.000000386 48 1 -0.000000074 0.000000716 -0.000000210 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001531 RMS 0.000000479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000134 RMS 0.000000029 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= 2.36D-11 DEPred=-7.67D-12 R=-3.08D+00 Trust test=-3.08D+00 RLast= 5.98D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 -1 Eigenvalues --- 0.00208 0.00314 0.00342 0.00420 0.00693 Eigenvalues --- 0.00849 0.00956 0.01331 0.01483 0.01655 Eigenvalues --- 0.01805 0.01915 0.02037 0.02072 0.02078 Eigenvalues --- 0.02139 0.02150 0.02169 0.02184 0.02194 Eigenvalues --- 0.02203 0.02211 0.02219 0.02236 0.02242 Eigenvalues --- 0.02261 0.02269 0.02286 0.02295 0.02405 Eigenvalues --- 0.02449 0.02500 0.03199 0.04546 0.04780 Eigenvalues --- 0.04888 0.05064 0.05448 0.05546 0.05598 Eigenvalues --- 0.05845 0.05929 0.06537 0.06701 0.07449 Eigenvalues --- 0.07472 0.08510 0.08659 0.09840 0.12720 Eigenvalues --- 0.14921 0.15364 0.15819 0.15903 0.15961 Eigenvalues --- 0.15993 0.16001 0.16002 0.16010 0.16019 Eigenvalues --- 0.16028 0.16098 0.16137 0.16943 0.18126 Eigenvalues --- 0.19091 0.19489 0.20764 0.21668 0.22109 Eigenvalues --- 0.22191 0.22859 0.23070 0.23505 0.23795 Eigenvalues --- 0.24234 0.24562 0.24804 0.24900 0.25010 Eigenvalues --- 0.25114 0.25378 0.25755 0.26233 0.26706 Eigenvalues --- 0.27493 0.28591 0.29548 0.29970 0.30756 Eigenvalues --- 0.32719 0.33564 0.34462 0.34500 0.34552 Eigenvalues --- 0.34685 0.34731 0.34786 0.35066 0.35349 Eigenvalues --- 0.35419 0.35446 0.35482 0.35496 0.35556 Eigenvalues --- 0.35679 0.35915 0.35996 0.36440 0.37006 Eigenvalues --- 0.39749 0.40964 0.41539 0.42242 0.42531 Eigenvalues --- 0.42975 0.44035 0.45490 0.45689 0.46795 Eigenvalues --- 0.46915 0.46964 0.47452 0.47718 0.47839 Eigenvalues --- 0.48076 0.48761 0.49269 0.51544 0.51823 Eigenvalues --- 0.52971 0.54203 0.54352 0.56791 0.59576 Eigenvalues --- 0.62415 0.68012 1.26607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 211 210 209 208 207 206 205 204 203 202 RFO step: Lambda=-1.47505110D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08477193D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001423 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 -0.00000 0.00000 -0.00000 -0.00000 3.27903 R2 3.23777 0.00000 0.00000 0.00000 0.00000 3.23777 R3 2.55707 -0.00000 0.00000 -0.00000 -0.00000 2.55707 R4 2.53667 -0.00000 0.00000 -0.00000 -0.00000 2.53667 R5 2.64916 -0.00000 0.00000 -0.00000 -0.00000 2.64916 R6 1.84578 -0.00000 0.00000 -0.00000 -0.00000 1.84578 R7 2.54818 -0.00000 0.00000 -0.00000 -0.00000 2.54818 R8 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R9 2.72919 0.00000 0.00000 0.00000 0.00000 2.72919 R10 2.49586 0.00000 0.00000 0.00000 0.00000 2.49586 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49618 -0.00000 0.00000 0.00000 0.00000 2.49618 R13 2.46433 0.00000 0.00000 0.00000 0.00000 2.46433 R14 2.60306 -0.00000 0.00000 -0.00000 -0.00000 2.60306 R15 2.19649 0.00000 0.00000 0.00000 0.00000 2.19649 R16 2.04433 0.00000 0.00000 0.00000 0.00000 2.04433 R17 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R18 2.93360 0.00000 0.00000 0.00000 0.00000 2.93360 R19 2.06229 -0.00000 0.00000 -0.00000 -0.00000 2.06229 R20 2.06255 -0.00000 0.00000 -0.00000 -0.00000 2.06255 R21 2.95554 -0.00000 0.00000 -0.00000 -0.00000 2.95554 R22 2.87914 -0.00000 0.00000 -0.00000 -0.00000 2.87914 R23 2.89676 0.00000 0.00000 0.00000 0.00000 2.89676 R24 2.84058 -0.00000 0.00000 0.00000 0.00000 2.84058 R25 2.06661 -0.00000 0.00000 0.00000 0.00000 2.06661 R26 2.06442 -0.00000 0.00000 0.00000 0.00000 2.06442 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06500 -0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59094 0.00000 0.00000 0.00000 0.00000 2.59095 R30 2.04201 0.00000 0.00000 -0.00000 -0.00000 2.04201 R31 2.77577 0.00000 0.00000 0.00000 0.00000 2.77577 R32 2.70034 -0.00000 0.00000 -0.00000 -0.00000 2.70034 R33 2.64985 0.00000 0.00000 0.00000 0.00000 2.64985 R34 2.64868 -0.00000 0.00000 -0.00000 -0.00000 2.64868 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05052 0.00000 0.00000 -0.00000 -0.00000 2.05052 R37 2.64918 -0.00000 0.00000 0.00000 0.00000 2.64918 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64725 -0.00000 0.00000 -0.00000 -0.00000 2.64725 R40 2.61851 -0.00000 0.00000 0.00000 0.00000 2.61851 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 2.63625 0.00000 0.00000 0.00000 0.00000 2.63625 R44 2.63798 -0.00000 0.00000 -0.00000 -0.00000 2.63798 R45 2.61936 -0.00000 0.00000 -0.00000 -0.00000 2.61936 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61876 0.00000 0.00000 0.00000 0.00000 2.61876 R48 2.62818 -0.00000 0.00000 -0.00000 -0.00000 2.62818 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61715 0.00000 0.00000 0.00000 0.00000 2.61715 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56465 0.00000 0.00000 0.00000 0.00000 1.56465 A2 1.85758 -0.00000 0.00000 -0.00000 -0.00000 1.85758 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.11036 -0.00000 0.00000 -0.00000 -0.00000 2.11036 A5 2.25826 0.00000 0.00000 0.00000 0.00000 2.25826 A6 1.78747 -0.00000 0.00000 0.00000 0.00000 1.78747 A7 1.78454 0.00000 0.00000 0.00000 0.00000 1.78454 A8 1.96018 -0.00000 0.00000 0.00000 0.00000 1.96018 A9 2.01053 -0.00000 0.00000 -0.00000 -0.00000 2.01053 A10 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A11 2.15121 0.00000 0.00000 0.00000 0.00000 2.15121 A12 1.92827 -0.00000 0.00000 -0.00000 -0.00000 1.92827 A13 2.14580 0.00000 0.00000 0.00000 0.00000 2.14580 A14 2.20906 0.00000 0.00000 0.00000 0.00000 2.20906 A15 1.96613 -0.00000 0.00000 -0.00000 -0.00000 1.96613 A16 1.90001 0.00000 0.00000 0.00000 0.00000 1.90001 A17 1.85811 0.00000 0.00000 -0.00000 -0.00000 1.85811 A18 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A19 1.91261 0.00000 0.00000 -0.00000 -0.00000 1.91261 A20 1.89580 0.00000 0.00000 0.00000 0.00000 1.89580 A21 1.91772 -0.00000 0.00000 -0.00000 -0.00000 1.91772 A22 1.92664 -0.00000 0.00000 0.00000 0.00000 1.92664 A23 1.87161 0.00000 0.00000 0.00000 0.00000 1.87161 A24 1.90814 0.00000 0.00000 0.00000 0.00000 1.90814 A25 1.91361 -0.00000 0.00000 0.00000 0.00000 1.91361 A26 1.92589 -0.00000 0.00000 -0.00000 -0.00000 1.92589 A27 1.94557 -0.00000 0.00000 0.00000 0.00000 1.94557 A28 1.92735 0.00000 0.00000 0.00000 0.00000 1.92735 A29 1.88481 0.00000 0.00000 0.00000 0.00000 1.88481 A30 1.91094 -0.00000 0.00000 -0.00000 -0.00000 1.91094 A31 1.90346 -0.00000 0.00000 -0.00000 -0.00000 1.90346 A32 1.89059 -0.00000 0.00000 -0.00000 -0.00000 1.89059 A33 1.92333 0.00000 0.00000 0.00000 0.00000 1.92333 A34 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A35 1.93064 -0.00000 0.00000 0.00000 0.00000 1.93064 A36 1.89681 -0.00000 0.00000 -0.00000 -0.00000 1.89681 A37 1.89567 0.00000 0.00000 0.00000 0.00000 1.89567 A38 1.88984 0.00000 0.00000 -0.00000 -0.00000 1.88984 A39 1.98237 0.00000 0.00000 0.00000 0.00000 1.98237 A40 2.14282 -0.00000 0.00000 -0.00000 -0.00000 2.14282 A41 2.15772 0.00000 0.00000 0.00000 0.00000 2.15772 A42 1.92753 -0.00000 0.00000 -0.00000 -0.00000 1.92753 A43 2.10675 -0.00000 0.00000 -0.00000 -0.00000 2.10674 A44 2.24865 0.00000 0.00000 0.00000 0.00000 2.24865 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08828 0.00000 0.00000 0.00000 0.00000 2.08828 A47 2.20485 -0.00000 0.00000 -0.00000 -0.00000 2.20485 A48 2.11523 0.00000 0.00000 0.00000 0.00000 2.11523 A49 2.09293 0.00000 0.00000 0.00000 0.00000 2.09293 A50 2.07503 -0.00000 0.00000 -0.00000 -0.00000 2.07503 A51 2.10856 -0.00000 0.00000 0.00000 0.00000 2.10856 A52 2.09844 0.00000 0.00000 0.00000 0.00000 2.09844 A53 2.07604 0.00000 0.00000 -0.00000 -0.00000 2.07604 A54 2.09029 -0.00000 0.00000 0.00000 0.00000 2.09029 A55 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A56 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A57 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09377 A58 2.09562 -0.00000 0.00000 0.00000 0.00000 2.09562 A59 2.09378 0.00000 0.00000 -0.00000 -0.00000 2.09378 A60 2.09023 -0.00000 0.00000 -0.00000 -0.00000 2.09023 A61 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A62 2.09994 -0.00000 0.00000 -0.00000 -0.00000 2.09994 A63 2.10844 0.00000 0.00000 0.00000 0.00000 2.10844 A64 2.08255 0.00000 0.00000 0.00000 0.00000 2.08255 A65 2.09216 -0.00000 0.00000 -0.00000 -0.00000 2.09216 A66 2.09985 0.00000 0.00000 0.00000 0.00000 2.09985 A67 2.14042 -0.00000 0.00000 -0.00000 -0.00000 2.14042 A68 2.04281 0.00000 0.00000 0.00000 0.00000 2.04281 A69 2.09460 -0.00000 0.00000 0.00000 0.00000 2.09460 A70 2.08652 0.00000 0.00000 0.00000 0.00000 2.08652 A71 2.10207 -0.00000 0.00000 -0.00000 -0.00000 2.10207 A72 2.07032 -0.00000 0.00000 -0.00000 -0.00000 2.07032 A73 2.07625 0.00000 0.00000 0.00000 0.00000 2.07626 A74 2.13661 -0.00000 0.00000 -0.00000 -0.00000 2.13661 A75 2.06268 0.00000 0.00000 0.00000 0.00000 2.06268 A76 2.10028 0.00000 0.00000 0.00000 0.00000 2.10028 A77 2.12022 -0.00000 0.00000 -0.00000 -0.00000 2.12022 A78 2.08244 -0.00000 0.00000 -0.00000 -0.00000 2.08244 A79 2.11981 -0.00000 0.00000 -0.00000 -0.00000 2.11981 A80 2.08094 0.00000 0.00000 0.00000 0.00000 2.08094 A81 2.08299 -0.00000 0.00000 -0.00000 -0.00000 2.08299 A82 2.05295 0.00000 0.00000 0.00000 0.00000 2.05295 A83 2.14724 0.00000 0.00000 0.00000 0.00000 2.14724 A84 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 A85 3.14243 0.00000 0.00000 0.00000 0.00000 3.14243 D1 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D2 3.11764 -0.00000 0.00000 -0.00000 -0.00000 3.11764 D3 0.00680 0.00000 0.00000 0.00000 0.00000 0.00680 D4 -3.11241 0.00000 0.00000 -0.00000 -0.00000 -3.11241 D5 1.26821 0.00000 0.00000 0.00000 0.00000 1.26821 D6 -0.83759 -0.00000 0.00000 0.00000 0.00000 -0.83759 D7 -2.93622 0.00000 0.00000 0.00000 0.00000 -2.93621 D8 0.00279 0.00000 0.00000 -0.00000 -0.00000 0.00279 D9 3.11014 0.00000 0.00000 0.00000 0.00000 3.11014 D10 -0.00386 0.00000 0.00000 0.00000 0.00000 -0.00386 D11 -3.13549 -0.00000 0.00000 -0.00000 -0.00000 -3.13549 D12 -3.10744 -0.00000 0.00000 -0.00000 -0.00000 -3.10744 D13 0.04412 -0.00000 0.00000 -0.00000 -0.00000 0.04412 D14 -1.56805 -0.00000 0.00000 -0.00001 -0.00001 -1.56806 D15 2.56941 -0.00000 0.00000 -0.00001 -0.00001 2.56940 D16 0.52870 -0.00000 0.00000 -0.00001 -0.00001 0.52869 D17 1.53181 -0.00000 0.00000 -0.00001 -0.00001 1.53180 D18 -0.61391 -0.00000 0.00000 -0.00001 -0.00001 -0.61392 D19 -2.65462 -0.00000 0.00000 -0.00001 -0.00001 -2.65463 D20 -0.00092 -0.00000 0.00000 -0.00000 -0.00000 -0.00092 D21 3.13317 0.00000 0.00000 0.00000 0.00000 3.13317 D22 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D23 -3.13523 -0.00000 0.00000 -0.00000 -0.00000 -3.13523 D24 0.00303 -0.00000 0.00000 -0.00000 -0.00000 0.00303 D25 3.13420 0.00000 0.00000 0.00000 0.00000 3.13421 D26 -0.00791 0.00000 0.00000 0.00000 0.00000 -0.00791 D27 -3.12469 0.00000 0.00000 0.00000 0.00000 -3.12469 D28 0.01347 -0.00000 0.00000 -0.00000 -0.00000 0.01347 D29 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-0.00000 -0.00000 0.00106 D121 3.13842 -0.00000 0.00000 0.00000 0.00000 3.13842 D122 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D123 -0.00389 -0.00000 0.00000 0.00000 0.00000 -0.00389 D124 3.14058 -0.00000 0.00000 0.00000 0.00000 3.14058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000085 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-5.003884D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963929 7.975236 6.692538 2 9 0 -2.001261 10.812195 2.800646 3 9 0 2.380789 9.369810 -0.041611 4 8 0 1.081695 8.427956 4.472778 5 7 0 1.113062 11.199952 5.092889 6 7 0 2.115475 10.928005 5.952829 7 7 0 2.702493 12.609293 4.559575 8 7 0 -0.488441 7.381189 6.490048 9 7 0 3.763519 4.213863 11.973991 10 6 0 3.041952 11.797875 5.593178 11 6 0 1.480429 12.199215 4.271080 12 6 0 -0.110828 10.433500 5.113687 13 6 0 -0.055746 9.193710 4.181044 14 6 0 -1.351871 8.340594 4.376922 15 6 0 -1.362350 7.116076 3.454840 16 6 0 -1.474213 7.892841 5.806631 17 6 0 -2.183560 7.277739 8.049044 18 6 0 -0.863940 7.032998 7.768804 19 6 0 2.979739 4.694530 11.262892 20 6 0 0.123598 6.439555 8.679949 21 6 0 -0.114773 6.363651 10.059695 22 6 0 0.815693 5.790162 10.909670 23 6 0 2.015252 5.284742 10.389202 24 6 0 2.268876 5.362431 9.013683 25 6 0 1.328763 5.935263 8.172202 26 6 0 0.065414 9.648017 2.731833 27 6 0 1.181927 9.294128 1.974003 28 6 0 1.294466 9.726221 0.661787 29 6 0 0.328217 10.510801 0.052515 30 6 0 -0.790363 10.871020 0.796338 31 6 0 -0.900856 10.438656 2.107409 32 1 0 3.995474 11.851803 6.101316 33 1 0 0.834194 12.593229 3.499018 34 1 0 0.907117 7.988421 5.327388 35 1 0 -2.211777 8.973383 4.140054 36 1 0 -2.733603 7.070143 8.955699 37 1 0 -1.028476 6.771456 10.479522 38 1 0 0.624280 5.738274 11.976022 39 1 0 3.197556 4.971619 8.611800 40 1 0 1.519906 5.989493 7.106329 41 1 0 1.956953 8.682330 2.418510 42 1 0 0.450734 10.829926 -0.976325 43 1 0 -1.578965 11.482782 0.372261 44 1 0 -0.940222 11.085498 4.834443 45 1 0 -0.254944 10.108841 6.145722 46 1 0 -0.479321 6.499205 3.636943 47 1 0 -2.254900 6.511469 3.634827 48 1 0 -1.362591 7.423913 2.406345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911404 0.000000 3 F 8.709742 5.418604 0.000000 4 O 4.636741 4.240901 4.791079 0.000000 5 N 5.438706 3.886353 5.596395 2.840684 0.000000 6 N 5.921685 5.186250 6.199328 3.083747 1.348438 7 N 7.624458 5.333732 5.636368 4.485320 2.190196 8 N 2.553808 5.260429 7.406056 2.762323 4.370334 9 N 9.343459 12.685462 13.148020 9.012157 10.157753 10 C 7.203594 5.848402 6.171181 4.056385 2.080486 11 C 6.592251 4.025937 5.235979 3.797639 1.344936 12 C 4.083627 3.011197 5.823804 2.419728 1.444226 13 C 4.031105 2.882710 4.878374 1.401878 2.494510 14 C 2.845048 3.002526 5.874987 2.437019 3.842451 15 C 3.712936 3.807555 5.596033 2.954756 5.048654 16 C 1.735187 4.223310 7.158520 2.932265 4.259155 17 C 1.713355 6.330189 9.522013 4.977406 5.915262 18 C 2.540889 6.344953 8.774482 4.073720 5.332219 19 C 8.184030 11.569174 12.247807 7.977888 9.158272 20 C 3.980067 7.628971 9.473484 4.750998 6.042137 21 C 4.696024 8.720216 10.830568 6.075075 7.040351 22 C 6.069949 9.945467 11.627294 6.961487 7.949163 23 C 6.759906 10.211332 11.208178 6.764274 7.990907 24 C 6.292591 9.302463 9.903027 5.605949 7.126372 25 C 4.977760 7.982928 8.964909 4.467695 6.102921 26 C 5.259497 2.373014 3.623582 2.356324 3.013413 27 C 6.418112 3.622230 2.346423 2.646540 3.655729 28 C 7.587479 4.076257 1.342347 4.031676 4.673270 29 C 7.833085 3.615181 2.350270 4.944158 5.147454 30 C 6.919186 2.342432 3.607214 4.794723 4.710793 31 C 5.598939 1.353145 4.065700 3.683530 3.680832 32 H 7.988155 6.923586 6.819314 4.781734 3.122521 33 H 6.778655 3.420469 5.031743 4.284736 2.135278 34 H 4.104730 4.776692 5.736383 0.976743 3.226660 35 H 2.842042 2.284636 6.223756 3.354870 4.113399 36 H 2.448293 7.240438 10.601748 6.041253 6.839112 37 H 4.419989 8.731495 11.360843 6.578586 7.294763 38 H 6.767159 10.808592 12.676627 7.983877 8.800361 39 H 7.118228 9.742152 9.741288 5.792636 7.451173 40 H 4.921298 7.361792 7.953660 3.615761 5.600745 41 H 6.556094 4.511077 2.589298 2.247398 3.768670 42 H 8.866828 4.503122 2.594368 5.988346 6.116450 43 H 7.359817 2.554423 4.507282 5.764140 5.441629 44 H 4.149896 2.310158 6.143989 3.358791 2.072647 45 H 3.491400 3.838471 6.765822 2.722264 2.042161 46 H 4.205783 4.649471 5.472875 2.618296 5.172281 47 H 3.463370 4.388215 6.570839 3.938014 5.954073 48 H 4.608654 3.470421 4.877694 3.354516 5.254031 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432707 6.421982 0.000000 9 N 9.167887 11.250893 7.627893 0.000000 10 C 1.320751 1.357191 5.724960 9.937438 0.000000 11 C 2.201712 1.320922 5.658060 11.327541 2.085035 12 C 2.430045 3.599430 3.369505 10.037839 3.468639 13 C 3.295634 4.406515 2.967147 10.005783 4.286203 14 C 4.604418 5.890078 2.476140 10.045525 5.721691 15 C 5.732889 6.922342 3.169620 10.357283 6.774187 16 C 4.703132 6.422222 1.304069 8.888479 5.974161 17 C 6.016665 8.029656 2.305341 7.756307 7.332727 18 C 5.229317 7.356199 1.377481 6.858899 6.534018 19 C 8.234072 10.375683 6.482781 1.162331 9.088841 20 C 5.617022 7.854543 2.461083 5.390125 6.837875 21 C 6.532510 8.786145 3.730602 4.829831 7.710089 22 C 7.256524 9.507064 4.874955 3.508159 8.325499 23 C 7.178988 9.386475 5.085958 2.591288 8.153334 24 C 6.353579 8.517283 4.248165 3.509500 7.328877 25 C 5.520146 7.712385 2.867503 4.831652 6.629977 26 C 4.026902 4.366232 4.423737 11.341230 4.654994 27 C 4.401377 4.470752 5.181132 11.509712 4.777747 28 C 5.487574 5.048504 6.530434 12.823739 5.627084 29 C 6.179163 5.509487 7.204390 13.913099 6.302370 30 C 5.919167 5.420663 6.684940 13.783886 6.209297 31 C 4.911718 4.869179 5.359638 12.563992 5.435421 32 H 2.099964 2.150013 6.343737 9.637441 1.081812 33 H 3.230455 2.148390 6.153128 12.272729 3.145201 34 H 3.239206 5.016510 1.915226 8.159881 4.374940 35 H 5.082500 6.127470 3.320759 10.942018 6.139299 36 H 6.885774 8.919598 3.349169 7.712394 8.186271 37 H 6.903063 9.112971 4.071770 5.633644 8.106148 38 H 8.089241 10.321509 5.833800 3.489793 9.127135 39 H 6.612077 8.660235 4.888193 3.492684 7.465524 40 H 5.106287 7.190704 2.519936 5.646308 6.192217 41 H 4.190417 4.534427 4.924463 10.702247 4.578467 42 H 7.127002 6.235604 8.277836 14.915010 7.128093 43 H 6.715609 6.093727 7.445779 14.696240 6.979265 44 H 3.257740 3.958140 4.082528 10.968942 4.115929 45 H 2.515378 4.185040 2.759197 9.212358 3.745353 46 H 5.631214 6.950422 2.986334 9.629686 6.655984 47 H 6.631674 7.912924 3.468297 10.537648 7.735495 48 H 6.078910 6.931772 4.176433 11.319067 6.977639 11 12 13 14 15 11 C 0.000000 12 C 2.521871 0.000000 13 C 3.376536 1.552397 0.000000 14 C 4.787700 2.542295 1.564006 0.000000 15 C 5.880981 3.914509 2.559521 1.532902 0.000000 16 C 5.443590 2.965457 2.519293 1.503169 2.479273 17 C 7.205467 4.782401 4.812480 3.912269 4.669821 18 C 6.664828 4.379524 4.265428 3.667799 4.343455 19 C 10.365986 8.961032 8.922408 8.914775 9.256527 20 C 7.379213 5.359549 5.278037 4.930212 5.474256 21 C 8.372964 6.405207 6.524665 6.142688 6.763630 22 C 9.251416 7.484146 7.590649 7.340288 7.878858 23 C 9.248102 7.672091 7.623011 7.538120 7.927632 24 C 8.357962 6.825591 6.590672 6.593846 6.867445 25 C 7.380979 5.626817 5.335137 5.232166 5.557869 26 C 3.298509 2.514215 1.523577 2.534634 2.995325 27 C 3.715534 3.581480 2.532380 3.619858 3.661985 28 C 4.379187 4.721707 3.806811 4.767105 4.655392 29 C 4.687710 5.080768 4.350507 5.121815 5.094899 30 C 4.358260 4.392345 3.848281 4.420286 4.636206 31 C 3.667637 3.108356 2.562043 3.123454 3.614981 32 H 3.129842 4.455190 5.212034 6.625423 7.624777 33 H 1.081178 2.857385 3.579648 4.861532 5.901352 34 H 4.378956 2.657121 1.921960 2.475972 3.068860 35 H 4.904645 2.737496 2.167646 1.093602 2.154212 36 H 8.124721 5.740398 5.871778 4.948578 5.669382 37 H 8.619740 6.560855 6.817942 6.309398 7.041050 38 H 10.091723 8.347284 8.553605 8.271853 8.857515 39 H 8.603982 7.281094 6.931206 7.069757 7.210109 40 H 6.826481 5.136060 4.615949 4.606999 4.786435 41 H 4.003445 3.821818 2.723783 3.860113 3.813778 42 H 5.520008 6.128683 5.434352 6.172796 6.059306 43 H 5.007390 5.073218 4.697539 5.095314 5.349518 44 H 2.723471 1.091316 2.188170 2.813055 4.223482 45 H 3.300828 1.091452 2.176489 2.731043 4.174186 46 H 6.060764 4.218440 2.781335 2.167862 1.092443 47 H 6.834322 4.708121 3.511275 2.170683 1.092973 48 H 5.862039 4.237242 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735482 6.607681 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719646 3.026244 2.501491 3.716134 1.402242 22 C 5.975445 4.403587 3.772379 2.451177 2.423296 23 C 6.322856 5.203691 4.267626 1.428957 2.798839 24 C 5.540657 4.941975 3.762320 2.451604 2.423591 25 C 4.157489 3.762157 2.485095 3.717191 1.401621 26 C 3.860761 6.240900 5.750922 10.286364 6.758528 27 C 4.869057 7.231766 6.548129 10.520071 7.364669 28 C 6.123421 8.524277 7.900751 11.855020 8.744371 29 C 6.573608 8.983663 8.547367 12.904733 9.541988 30 C 5.868580 8.213064 7.959341 12.724443 9.089803 31 C 4.527046 6.851259 6.606910 11.483766 7.761481 32 H 6.758528 7.930711 7.043814 8.882576 7.136751 33 H 5.722539 7.619974 7.213244 11.281425 8.075561 34 H 2.430955 4.179087 3.163857 7.097583 3.775255 35 H 2.118737 4.261010 4.330079 9.797716 5.699552 36 H 3.489918 1.080586 2.214891 6.603708 2.938924 37 H 4.826189 2.738204 2.728272 4.581821 2.162382 38 H 6.863470 5.067058 4.646696 2.673227 3.406842 39 H 6.182875 5.881436 4.632027 2.674419 3.407154 40 H 3.778452 4.032858 2.685236 4.591847 2.151397 41 H 4.886261 7.128789 6.269240 9.755600 6.899046 42 H 7.638087 10.050613 9.624049 13.922550 10.612540 43 H 6.513910 8.773877 8.661449 13.618663 9.866637 44 H 3.379844 5.136008 5.003903 9.876007 6.124084 45 H 2.551911 3.918843 3.530734 8.121783 4.475406 46 H 2.763979 4.793452 4.183915 8.566041 5.079269 47 H 2.689683 4.480800 4.392782 9.428154 5.578143 48 H 3.434282 5.703981 5.399762 10.234441 6.521949 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426822 1.400862 0.000000 25 C 2.414528 2.788911 2.410298 1.385655 0.000000 26 C 8.032253 9.073201 9.026369 7.917268 6.706579 27 C 8.697559 9.605105 9.358695 8.136141 7.051326 28 C 10.080353 10.988216 10.717690 9.473453 8.413018 29 C 10.841529 11.849046 11.704909 10.515436 9.373684 30 C 10.323884 11.431274 11.449936 10.355107 9.124459 31 C 8.970086 10.101229 10.181091 9.138483 7.876133 32 H 7.917242 8.365093 8.089100 7.319493 6.812149 33 H 9.096738 10.059812 10.113531 9.206208 8.149341 34 H 5.106747 6.000214 5.844639 4.726413 3.533583 35 H 6.800755 8.070078 8.397957 7.541052 6.166345 36 H 2.928517 4.248983 5.272022 5.286250 4.290063 37 H 1.085087 2.132821 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158354 3.409018 3.873519 39 H 3.873716 3.409324 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394009 2.142933 1.084233 41 H 8.249607 9.042505 8.664810 7.390218 6.406712 42 H 11.918941 12.915467 12.742527 11.532537 10.412695 43 H 11.054218 12.213816 12.315568 11.266710 10.003446 44 H 7.090871 8.248163 8.557975 7.779321 6.543229 45 H 5.418974 6.518623 6.814165 6.092887 4.902398 46 H 6.434518 7.421075 7.300056 6.144443 4.914852 47 H 6.773546 7.929197 8.084593 7.121582 5.810545 48 H 7.826555 8.928639 8.928151 7.816276 6.534873 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395957 2.380279 2.723385 2.395500 1.384939 32 H 5.626319 5.611815 6.434440 7.199657 7.211724 33 H 3.139087 3.651117 4.059737 4.058436 3.593003 34 H 3.193686 3.609097 4.993778 5.875526 5.632160 35 H 2.761126 4.038796 4.995883 5.052049 4.099010 36 H 7.294960 8.307921 9.595263 10.023949 9.208584 37 H 8.336539 9.142953 10.512593 11.160009 10.517945 38 H 10.052534 10.629931 12.015190 12.846582 12.382715 39 H 8.139595 8.173566 9.456780 10.591364 10.572978 40 H 5.885283 6.113560 7.452925 8.462780 8.305579 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411440 3.870182 3.380227 2.164331 1.084429 44 H 2.738362 3.986808 4.924685 4.980568 4.046573 45 H 3.459715 4.486824 5.711446 6.134234 5.429871 46 H 3.321292 3.651946 4.734080 5.439958 5.222887 47 H 4.004646 4.723696 5.636630 5.958197 5.404403 48 H 2.663039 3.187349 3.924800 4.234173 3.847351 31 32 33 34 35 31 C 0.000000 32 H 6.474746 0.000000 33 H 3.096636 4.161173 0.000000 34 H 4.431781 5.006260 4.955048 0.000000 35 H 2.827929 7.117711 4.774112 3.479570 0.000000 36 H 7.848880 8.734544 8.544531 5.221371 5.204330 37 H 9.140947 8.379660 9.278470 5.636666 6.814508 38 H 11.036718 9.124273 10.903855 7.024777 8.939325 39 H 9.433587 7.367234 9.477075 5.013438 8.079078 40 H 7.116484 6.442451 7.555939 2.745151 5.623863 41 H 3.368759 5.269174 4.209895 3.169422 4.519594 42 H 3.389588 7.981380 4.825451 6.929591 6.059130 43 H 2.135596 8.002039 4.102809 6.553201 4.570974 44 H 2.802975 5.152988 2.684243 3.639716 2.561261 45 H 4.102920 4.594121 3.789914 2.552692 3.023435 46 H 4.246933 7.399138 6.235501 2.645294 3.062039 47 H 4.425973 8.583119 6.822664 3.878725 2.513590 48 H 3.064512 7.871968 5.722029 3.742023 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306232 0.000000 38 H 4.708673 2.457352 0.000000 39 H 6.300851 4.958543 4.304358 0.000000 40 H 4.762385 4.299319 4.957738 2.473261 0.000000 41 H 8.205808 8.805915 10.089078 7.325661 5.423839 42 H 11.086978 12.243189 13.918273 11.567062 9.481678 43 H 9.720081 11.164961 13.133961 11.536914 9.226424 44 H 6.026942 7.105326 9.057737 8.292715 6.097783 45 H 4.824251 5.524338 7.339433 6.662758 4.587144 46 H 5.804905 6.869977 8.446134 6.371981 4.036503 47 H 5.371494 6.958560 8.857937 7.541265 5.154895 48 H 6.700661 8.106387 9.918051 8.081853 5.697034 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953017 2.522812 0.000000 44 H 4.472758 5.980393 4.525141 0.000000 45 H 4.562842 7.193157 6.080592 1.772827 0.000000 46 H 3.490851 6.395498 6.058334 4.762407 4.401567 47 H 4.892011 6.872573 5.984579 4.908075 4.821359 48 H 3.550089 5.131426 4.545188 4.413757 4.734834 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305668 0.0724291 0.0656209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9869445168 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= -0.000018 -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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 50. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3118 742. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 50. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3130 1504. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 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 -0.000000015 0.000000008 -0.000000036 2 9 0.000000192 0.000000702 0.000000406 3 9 0.000000093 0.000000859 0.000000188 4 8 0.000000045 0.000000144 -0.000000138 5 7 0.000000040 0.000000024 0.000000453 6 7 0.000000313 -0.000000300 0.000000546 7 7 0.000000278 -0.000000092 0.000000824 8 7 0.000000029 -0.000000172 -0.000000231 9 7 -0.000000406 -0.000001512 -0.000000766 10 6 0.000000303 -0.000000186 0.000000539 11 6 0.000000470 0.000000160 0.000000715 12 6 0.000000221 0.000000056 0.000000307 13 6 0.000000107 0.000000346 0.000000165 14 6 0.000000027 0.000000292 -0.000000079 15 6 -0.000000118 0.000000515 -0.000000255 16 6 -0.000000237 0.000000139 -0.000000207 17 6 -0.000000099 -0.000000225 -0.000000358 18 6 -0.000000287 -0.000000367 -0.000000054 19 6 -0.000000366 -0.000001314 -0.000000691 20 6 -0.000000204 -0.000000561 -0.000000393 21 6 -0.000000228 -0.000000801 -0.000000475 22 6 -0.000000277 -0.000001038 -0.000000514 23 6 -0.000000328 -0.000001062 -0.000000537 24 6 -0.000000318 -0.000000827 -0.000000634 25 6 -0.000000253 -0.000000596 -0.000000456 26 6 0.000000139 0.000000509 0.000000225 27 6 0.000000146 0.000000553 0.000000114 28 6 0.000000106 0.000000833 0.000000206 29 6 0.000000238 0.000000993 0.000000393 30 6 0.000000268 0.000000952 0.000000411 31 6 0.000000127 0.000000784 0.000000288 32 1 0.000000260 -0.000000443 0.000000645 33 1 0.000000350 0.000000326 0.000000773 34 1 -0.000000071 -0.000000072 0.000000009 35 1 0.000000042 0.000000482 0.000000067 36 1 -0.000000109 -0.000000384 -0.000000331 37 1 -0.000000169 -0.000000806 -0.000000338 38 1 -0.000000280 -0.000001227 -0.000000512 39 1 -0.000000326 -0.000000847 -0.000000634 40 1 -0.000000232 -0.000000420 -0.000000480 41 1 0.000000034 0.000000426 0.000000062 42 1 0.000000248 0.000001184 0.000000446 43 1 0.000000290 0.000001109 0.000000544 44 1 0.000000214 0.000000232 0.000000455 45 1 0.000000117 -0.000000076 0.000000336 46 1 -0.000000144 0.000000414 -0.000000379 47 1 -0.000000163 0.000000559 -0.000000394 48 1 -0.000000067 0.000000726 -0.000000222 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001512 RMS 0.000000480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000126 RMS 0.000000032 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=-5.00D-12 R= 2.09D+00 Trust test= 2.09D+00 RLast= 4.80D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 Eigenvalues --- 0.00208 0.00314 0.00342 0.00420 0.00693 Eigenvalues --- 0.00849 0.00956 0.01331 0.01483 0.01655 Eigenvalues --- 0.01805 0.01915 0.02037 0.02072 0.02078 Eigenvalues --- 0.02139 0.02150 0.02169 0.02184 0.02194 Eigenvalues --- 0.02203 0.02211 0.02219 0.02236 0.02242 Eigenvalues --- 0.02261 0.02269 0.02286 0.02295 0.02405 Eigenvalues --- 0.02449 0.02500 0.03199 0.04546 0.04780 Eigenvalues --- 0.04888 0.05064 0.05448 0.05546 0.05598 Eigenvalues --- 0.05845 0.05929 0.06537 0.06701 0.07449 Eigenvalues --- 0.07472 0.08510 0.08659 0.09840 0.12720 Eigenvalues --- 0.14921 0.15364 0.15819 0.15903 0.15961 Eigenvalues --- 0.15993 0.16001 0.16002 0.16010 0.16019 Eigenvalues --- 0.16028 0.16098 0.16137 0.16943 0.18126 Eigenvalues --- 0.19091 0.19489 0.20764 0.21668 0.22109 Eigenvalues --- 0.22191 0.22859 0.23070 0.23505 0.23795 Eigenvalues --- 0.24234 0.24562 0.24804 0.24900 0.25010 Eigenvalues --- 0.25114 0.25378 0.25755 0.26233 0.26706 Eigenvalues --- 0.27493 0.28591 0.29548 0.29970 0.30756 Eigenvalues --- 0.32719 0.33564 0.34462 0.34500 0.34552 Eigenvalues --- 0.34685 0.34731 0.34786 0.35066 0.35349 Eigenvalues --- 0.35419 0.35446 0.35482 0.35496 0.35556 Eigenvalues --- 0.35679 0.35915 0.35996 0.36440 0.37006 Eigenvalues --- 0.39749 0.40964 0.41539 0.42242 0.42531 Eigenvalues --- 0.42975 0.44035 0.45490 0.45689 0.46795 Eigenvalues --- 0.46915 0.46964 0.47452 0.47718 0.47839 Eigenvalues --- 0.48076 0.48761 0.49269 0.51544 0.51823 Eigenvalues --- 0.52971 0.54203 0.54352 0.56791 0.59576 Eigenvalues --- 0.62415 0.68012 1.26607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 212 211 210 209 208 207 206 205 204 203 RFO step: Lambda=-1.69273185D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08477190D-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 3.27903 -0.00000 0.00000 0.00000 0.00000 3.27903 R2 3.23777 -0.00000 0.00000 -0.00000 -0.00000 3.23777 R3 2.55707 0.00000 0.00000 0.00000 0.00000 2.55707 R4 2.53667 -0.00000 0.00000 0.00000 0.00000 2.53667 R5 2.64916 0.00000 0.00000 -0.00000 -0.00000 2.64916 R6 1.84578 0.00000 0.00000 0.00000 0.00000 1.84578 R7 2.54818 0.00000 0.00000 0.00000 0.00000 2.54818 R8 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R9 2.72919 -0.00000 0.00000 -0.00000 -0.00000 2.72919 R10 2.49586 0.00000 0.00000 -0.00000 -0.00000 2.49586 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49618 -0.00000 0.00000 -0.00000 -0.00000 2.49618 R13 2.46433 0.00000 0.00000 0.00000 0.00000 2.46433 R14 2.60306 0.00000 0.00000 0.00000 0.00000 2.60306 R15 2.19649 0.00000 0.00000 -0.00000 -0.00000 2.19649 R16 2.04433 -0.00000 0.00000 -0.00000 -0.00000 2.04433 R17 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R18 2.93360 -0.00000 0.00000 -0.00000 -0.00000 2.93360 R19 2.06229 0.00000 0.00000 0.00000 0.00000 2.06229 R20 2.06255 0.00000 0.00000 0.00000 0.00000 2.06255 R21 2.95554 0.00000 0.00000 0.00000 0.00000 2.95554 R22 2.87914 0.00000 0.00000 0.00000 0.00000 2.87914 R23 2.89676 -0.00000 0.00000 -0.00000 -0.00000 2.89676 R24 2.84058 0.00000 0.00000 -0.00000 -0.00000 2.84058 R25 2.06661 0.00000 0.00000 0.00000 0.00000 2.06661 R26 2.06442 0.00000 0.00000 0.00000 0.00000 2.06442 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59095 -0.00000 0.00000 -0.00000 -0.00000 2.59094 R30 2.04201 -0.00000 0.00000 -0.00000 -0.00000 2.04201 R31 2.77577 -0.00000 0.00000 -0.00000 -0.00000 2.77577 R32 2.70034 0.00000 0.00000 0.00000 0.00000 2.70034 R33 2.64985 -0.00000 0.00000 -0.00000 -0.00000 2.64985 R34 2.64868 -0.00000 0.00000 0.00000 0.00000 2.64868 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05052 -0.00000 0.00000 0.00000 0.00000 2.05052 R37 2.64918 0.00000 0.00000 -0.00000 -0.00000 2.64918 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64725 0.00000 0.00000 0.00000 0.00000 2.64725 R40 2.61851 -0.00000 0.00000 -0.00000 -0.00000 2.61851 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 2.63625 0.00000 0.00000 0.00000 0.00000 2.63625 R44 2.63798 0.00000 0.00000 0.00000 0.00000 2.63798 R45 2.61936 -0.00000 0.00000 0.00000 0.00000 2.61936 R46 2.04628 0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61876 -0.00000 0.00000 -0.00000 -0.00000 2.61876 R48 2.62818 -0.00000 0.00000 -0.00000 -0.00000 2.62818 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61715 -0.00000 0.00000 -0.00000 -0.00000 2.61715 R51 2.04927 -0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56465 0.00000 0.00000 0.00000 0.00000 1.56465 A2 1.85758 -0.00000 0.00000 0.00000 0.00000 1.85758 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.11036 0.00000 0.00000 0.00000 0.00000 2.11036 A5 2.25826 0.00000 0.00000 -0.00000 -0.00000 2.25826 A6 1.78747 -0.00000 0.00000 -0.00000 -0.00000 1.78747 A7 1.78454 0.00000 0.00000 -0.00000 -0.00000 1.78454 A8 1.96018 -0.00000 0.00000 -0.00000 -0.00000 1.96018 A9 2.01053 0.00000 0.00000 0.00000 0.00000 2.01053 A10 2.12142 -0.00000 0.00000 -0.00000 -0.00000 2.12142 A11 2.15121 0.00000 0.00000 -0.00000 -0.00000 2.15121 A12 1.92827 0.00000 0.00000 0.00000 0.00000 1.92827 A13 2.14580 -0.00000 0.00000 -0.00000 -0.00000 2.14580 A14 2.20906 -0.00000 0.00000 -0.00000 -0.00000 2.20906 A15 1.96613 0.00000 0.00000 0.00000 0.00000 1.96613 A16 1.90001 -0.00000 0.00000 -0.00000 -0.00000 1.90001 A17 1.85811 -0.00000 0.00000 0.00000 0.00000 1.85811 A18 1.92877 -0.00000 0.00000 -0.00000 -0.00000 1.92877 A19 1.91261 -0.00000 0.00000 0.00000 0.00000 1.91261 A20 1.89580 0.00000 0.00000 -0.00000 -0.00000 1.89580 A21 1.91772 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000087 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-5.457713D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963929 7.975235 6.692537 2 9 0 -2.001262 10.812191 2.800645 3 9 0 2.380797 9.369820 -0.041605 4 8 0 1.081696 8.427953 4.472777 5 7 0 1.113056 11.199952 5.092892 6 7 0 2.115476 10.928001 5.952823 7 7 0 2.702479 12.609303 4.559580 8 7 0 -0.488442 7.381183 6.490045 9 7 0 3.763519 4.213863 11.973990 10 6 0 3.041948 11.797876 5.593174 11 6 0 1.480415 12.199223 4.271090 12 6 0 -0.110831 10.433495 5.113690 13 6 0 -0.055746 9.193707 4.181044 14 6 0 -1.351870 8.340589 4.376919 15 6 0 -1.362346 7.116072 3.454837 16 6 0 -1.474214 7.892836 5.806628 17 6 0 -2.183560 7.277740 8.049043 18 6 0 -0.863940 7.032996 7.768803 19 6 0 2.979738 4.694530 11.262891 20 6 0 0.123597 6.439554 8.679947 21 6 0 -0.114761 6.363676 10.059697 22 6 0 0.815704 5.790187 10.909672 23 6 0 2.015252 5.284742 10.389201 24 6 0 2.268864 5.362406 9.013678 25 6 0 1.328751 5.935237 8.172196 26 6 0 0.065416 9.648017 2.731834 27 6 0 1.181931 9.294132 1.974006 28 6 0 1.294471 9.726228 0.661791 29 6 0 0.328223 10.510806 0.052518 30 6 0 -0.790360 10.871022 0.796340 31 6 0 -0.900855 10.438656 2.107410 32 1 0 3.995473 11.851804 6.101306 33 1 0 0.834173 12.593242 3.499036 34 1 0 0.907117 7.988417 5.327387 35 1 0 -2.211776 8.973377 4.140050 36 1 0 -2.733601 7.070146 8.955699 37 1 0 -1.028454 6.771503 10.479525 38 1 0 0.624302 5.738320 11.976027 39 1 0 3.197534 4.971574 8.611792 40 1 0 1.519884 5.989448 7.106321 41 1 0 1.956957 8.682334 2.418514 42 1 0 0.450741 10.829934 -0.976321 43 1 0 -1.578962 11.482783 0.372262 44 1 0 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6.330186 9.522014 4.977405 5.915256 18 C 2.540889 6.344951 8.774482 4.073719 5.332216 19 C 8.184030 11.569172 12.247804 7.977886 9.158269 20 C 3.980067 7.628969 9.473483 4.750996 6.042133 21 C 4.696024 8.720206 10.830559 6.075065 7.040330 22 C 6.069950 9.945458 11.627285 6.961478 7.949144 23 C 6.759905 10.211330 11.208176 6.764272 7.990904 24 C 6.292590 9.302468 9.903033 5.605955 7.126387 25 C 4.977759 7.982934 8.964915 4.467703 6.102939 26 C 5.259496 2.373014 3.623582 2.356324 3.013411 27 C 6.418113 3.622230 2.346423 2.646539 3.655727 28 C 7.587479 4.076257 1.342347 4.031676 4.673268 29 C 7.833086 3.615181 2.350270 4.944157 5.147451 30 C 6.919185 2.342432 3.607214 4.794723 4.710791 31 C 5.598938 1.353145 4.065700 3.683530 3.680831 32 H 7.988155 6.923582 6.819295 4.781732 3.122521 33 H 6.778644 3.420466 5.031762 4.284748 2.135278 34 H 4.104730 4.776693 5.736383 0.976743 3.226663 35 H 2.842043 2.284635 6.223756 3.354870 4.113399 36 H 2.448293 7.240436 10.601748 6.041251 6.839104 37 H 4.419990 8.731478 11.360829 6.578570 7.294727 38 H 6.767160 10.808579 12.676614 7.983864 8.800332 39 H 7.118227 9.742162 9.741300 5.792649 7.451201 40 H 4.921295 7.361804 7.953675 3.615781 5.600782 41 H 6.556095 4.511077 2.589298 2.247397 3.768669 42 H 8.866829 4.503122 2.594367 5.988346 6.116447 43 H 7.359816 2.554423 4.507282 5.764140 5.441627 44 H 4.149887 2.310160 6.143989 3.358791 2.072646 45 H 3.491394 3.838474 6.765821 2.722264 2.042162 46 H 4.205788 4.649471 5.472878 2.618293 5.172281 47 H 3.463378 4.388217 6.570842 3.938012 5.954074 48 H 4.608658 3.470422 4.877696 3.354514 5.254031 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432709 6.421987 0.000000 9 N 9.167886 11.250897 7.627892 0.000000 10 C 1.320751 1.357191 5.724964 9.937441 0.000000 11 C 2.201712 1.320921 5.658062 11.327542 2.085035 12 C 2.430046 3.599429 3.369503 10.037834 3.468639 13 C 3.295630 4.406517 2.967146 10.005780 4.286201 14 C 4.604417 5.890079 2.476140 10.045524 5.721691 15 C 5.732886 6.922344 3.169618 10.357281 6.774185 16 C 4.703134 6.422223 1.304069 8.888478 5.974163 17 C 6.016664 8.029651 2.305341 7.756307 7.332725 18 C 5.229317 7.356198 1.377481 6.858898 6.534019 19 C 8.234071 10.375687 6.482780 1.162331 9.088844 20 C 5.617022 7.854543 2.461083 5.390125 6.837877 21 C 6.532490 8.786124 3.730599 4.829831 7.710070 22 C 7.256506 9.507046 4.874953 3.508159 8.325482 23 C 7.178987 9.386477 5.085957 2.591288 8.153337 24 C 6.353598 8.517307 4.248166 3.509500 7.328901 25 C 5.520167 7.712411 2.867505 4.831651 6.630003 26 C 4.026894 4.366231 4.423737 11.341227 4.654987 27 C 4.401366 4.470752 5.181132 11.509709 4.777738 28 C 5.487562 5.048502 6.530434 12.823736 5.627072 29 C 6.179153 5.509482 7.204390 13.913096 6.302358 30 C 5.919160 5.420657 6.684939 13.783883 6.209288 31 C 4.911712 4.869175 5.359638 12.563989 5.435414 32 H 2.099964 2.150013 6.343742 9.637445 1.081812 33 H 3.230455 2.148390 6.153130 12.272730 3.145201 34 H 3.239205 5.016516 1.915227 8.159878 4.374943 35 H 5.082500 6.127468 3.320759 10.942017 6.139298 36 H 6.885772 8.919590 3.349169 7.712393 8.186268 37 H 6.903029 9.112932 4.071766 5.633644 8.106112 38 H 8.089213 10.321478 5.833797 3.489793 9.127105 39 H 6.612109 8.660277 4.888195 3.492683 7.465566 40 H 5.106328 7.190751 2.519940 5.646308 6.192264 41 H 4.190404 4.534429 4.924463 10.702244 4.578458 42 H 7.126991 6.235598 8.277836 14.915007 7.128080 43 H 6.715603 6.093720 7.445779 14.696237 6.979256 44 H 3.257742 3.958138 4.082525 10.968936 4.115929 45 H 2.515382 4.185040 2.759195 9.212352 3.745356 46 H 5.631208 6.950425 2.986332 9.629684 6.655982 47 H 6.631673 7.912926 3.468295 10.537647 7.735494 48 H 6.078905 6.931773 4.176432 11.319065 6.977635 11 12 13 14 15 11 C 0.000000 12 C 2.521871 0.000000 13 C 3.376540 1.552397 0.000000 14 C 4.787702 2.542295 1.564006 0.000000 15 C 5.880984 3.914509 2.559521 1.532902 0.000000 16 C 5.443590 2.965455 2.519293 1.503169 2.479273 17 C 7.205459 4.782394 4.812477 3.912269 4.669824 18 C 6.664825 4.379519 4.265426 3.667799 4.343456 19 C 10.365986 8.961027 8.922405 8.914773 9.256526 20 C 7.379211 5.359544 5.278035 4.930211 5.474256 21 C 8.372942 6.405187 6.524654 6.142685 6.763634 22 C 9.251397 7.484129 7.590639 7.340285 7.878860 23 C 9.248101 7.672086 7.623008 7.538119 7.927631 24 C 8.357982 6.825599 6.590677 6.593847 6.867440 25 C 7.380999 5.626827 5.335143 5.232167 5.557864 26 C 3.298512 2.514215 1.523577 2.534635 2.995326 27 C 3.715540 3.581479 2.532379 3.619859 3.661986 28 C 4.379192 4.721706 3.806811 4.767106 4.655394 29 C 4.687712 5.080768 4.350507 5.121816 5.094901 30 C 4.358259 4.392346 3.848281 4.420287 4.636208 31 C 3.667636 3.108357 2.562043 3.123455 3.614982 32 H 3.129842 4.455190 5.212030 6.625422 7.624774 33 H 1.081178 2.857385 3.579655 4.861535 5.901359 34 H 4.378963 2.657121 1.921961 2.475972 3.068859 35 H 4.904643 2.737497 2.167647 1.093602 2.154213 36 H 8.124711 5.740390 5.871776 4.948579 5.669386 37 H 8.619701 6.560824 6.817925 6.309392 7.041055 38 H 10.091692 8.347260 8.553591 8.271849 8.857519 39 H 8.604017 7.281111 6.931217 7.069759 7.210102 40 H 6.826522 5.136084 4.615965 4.607002 4.786425 41 H 4.003453 3.821817 2.723782 3.860114 3.813779 42 H 5.520009 6.128683 5.434352 6.172797 6.059308 43 H 5.007388 5.073219 4.697539 5.095315 5.349519 44 H 2.723467 1.091316 2.188169 2.813053 4.223481 45 H 3.300827 1.091453 2.176489 2.731044 4.174187 46 H 6.060769 4.218439 2.781334 2.167862 1.092443 47 H 6.834325 4.708121 3.511275 2.170684 1.092973 48 H 5.862043 4.237242 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735481 6.607680 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719644 3.026246 2.501490 3.716134 1.402242 22 C 5.975443 4.403589 3.772378 2.451178 2.423296 23 C 6.322856 5.203691 4.267625 1.428957 2.798838 24 C 5.540657 4.941973 3.762319 2.451604 2.423591 25 C 4.157490 3.762154 2.485095 3.717191 1.401621 26 C 3.860761 6.240899 5.750921 10.286362 6.758526 27 C 4.869057 7.231766 6.548129 10.520068 7.364667 28 C 6.123421 8.524276 7.900750 11.855017 8.744370 29 C 6.573608 8.983662 8.547366 12.904730 9.541986 30 C 5.868580 8.213062 7.959340 12.724441 9.089801 31 C 4.527046 6.851257 6.606909 11.483763 7.761479 32 H 6.758531 7.930712 7.043816 8.882581 7.136754 33 H 5.722538 7.619963 7.213240 11.281425 8.075558 34 H 2.430956 4.179086 3.163856 7.097581 3.775253 35 H 2.118737 4.261010 4.330079 9.797715 5.699552 36 H 3.489918 1.080586 2.214890 6.603706 2.938923 37 H 4.826185 2.738209 2.728271 4.581821 2.162382 38 H 6.863468 5.067060 4.646696 2.673227 3.406842 39 H 6.182876 5.881434 4.632026 2.674418 3.407154 40 H 3.778454 4.032855 2.685236 4.591847 2.151397 41 H 4.886262 7.128788 6.269240 9.755597 6.899045 42 H 7.638088 10.050613 9.624049 13.922547 10.612538 43 H 6.513910 8.773875 8.661447 13.618661 9.866635 44 H 3.379841 5.135998 5.003896 9.876001 6.124077 45 H 2.551911 3.918835 3.530728 8.121778 4.475399 46 H 2.763979 4.793456 4.183917 8.566039 5.079270 47 H 2.689684 4.480806 4.392784 9.428153 5.578144 48 H 3.434282 5.703985 5.399763 10.234439 6.521949 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426822 1.400862 0.000000 25 C 2.414528 2.788912 2.410298 1.385655 0.000000 26 C 8.032243 9.073192 9.026367 7.917273 6.706586 27 C 8.697550 9.605096 9.358693 8.136146 7.051333 28 C 10.080344 10.988208 10.717688 9.473458 8.413024 29 C 10.841520 11.849037 11.704906 10.515441 9.373690 30 C 10.323874 11.431265 11.449933 10.355112 9.124465 31 C 8.970076 10.101220 10.181089 9.138488 7.876138 32 H 7.917224 8.365077 8.089105 7.319520 6.812177 33 H 9.096716 10.059792 10.113530 9.206226 8.149360 34 H 5.106738 6.000206 5.844637 4.726418 3.533591 35 H 6.800752 8.070075 8.397957 7.541054 6.166346 36 H 2.928521 4.248985 5.272020 5.286246 4.290058 37 H 1.085087 2.132821 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158353 3.409018 3.873519 39 H 3.873716 3.409324 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394010 2.142933 1.084233 41 H 8.249598 9.042496 8.664808 7.390223 6.406719 42 H 11.918932 12.915459 12.742525 11.532541 10.412700 43 H 11.054209 12.213807 12.315565 11.266714 10.003451 44 H 7.090851 8.248145 8.557969 7.779327 6.543236 45 H 5.418952 6.518604 6.814159 6.092894 4.902408 46 H 6.434522 7.421079 7.300055 6.144437 4.914846 47 H 6.773554 7.929204 8.084593 7.121574 5.810536 48 H 7.826557 8.928640 8.928150 7.816272 6.534869 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395957 2.380279 2.723385 2.395500 1.384939 32 H 5.626311 5.611801 6.434424 7.199642 7.211713 33 H 3.139098 3.651134 4.059754 4.058449 3.593009 34 H 3.193686 3.609097 4.993778 5.875527 5.632161 35 H 2.761126 4.038796 4.995883 5.052049 4.099010 36 H 7.294958 8.307920 9.595262 10.023948 9.208583 37 H 8.336523 9.142938 10.512578 11.159993 10.517929 38 H 10.052521 10.629918 12.015177 12.846569 12.382701 39 H 8.139606 8.173578 9.456792 10.591375 10.572989 40 H 5.885299 6.113575 7.452939 8.462794 8.305592 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411441 3.870182 3.380227 2.164331 1.084430 44 H 2.738362 3.986807 4.924685 4.980569 4.046574 45 H 3.459716 4.486824 5.711446 6.134234 5.429872 46 H 3.321292 3.651947 4.734081 5.439960 5.222889 47 H 4.004647 4.723698 5.636632 5.958199 5.404405 48 H 2.663040 3.187350 3.924802 4.234176 3.847353 31 32 33 34 35 31 C 0.000000 32 H 6.474738 0.000000 33 H 3.096641 4.161173 0.000000 34 H 4.431782 5.006261 4.955058 0.000000 35 H 2.827929 7.117711 4.774110 3.479571 0.000000 36 H 7.848878 8.734544 8.544517 5.221370 5.204331 37 H 9.140930 8.379625 9.278430 5.636652 6.814503 38 H 11.036705 9.124244 10.903824 7.024765 8.939321 39 H 9.433598 7.367280 9.477108 5.013449 8.079081 40 H 7.116498 6.442501 7.555978 2.745171 5.623867 41 H 3.368759 5.269160 4.209913 3.169421 4.519594 42 H 3.389588 7.981363 4.825463 6.929591 6.059130 43 H 2.135596 8.002028 4.102811 6.553202 4.570974 44 H 2.802976 5.152989 2.684237 3.639716 2.561260 45 H 4.102921 4.594125 3.789911 2.552692 3.023437 46 H 4.246934 7.399133 6.235510 2.645292 3.062039 47 H 4.425975 8.583117 6.822669 3.878724 2.513591 48 H 3.064514 7.871962 5.722038 3.742021 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306244 0.000000 38 H 4.708678 2.457353 0.000000 39 H 6.300845 4.958543 4.304358 0.000000 40 H 4.762378 4.299319 4.957738 2.473261 0.000000 41 H 8.205808 8.805900 10.089066 7.325672 5.423855 42 H 11.086977 12.243174 13.918260 11.567073 9.481692 43 H 9.720080 11.164945 13.133947 11.536924 9.226436 44 H 6.026932 7.105293 9.057712 8.292730 6.097803 45 H 4.824242 5.524304 7.339407 6.662774 4.587168 46 H 5.804910 6.869983 8.446140 6.371972 4.036490 47 H 5.371502 6.958574 8.857947 7.541252 5.154878 48 H 6.700665 8.106391 9.918054 8.081847 5.697026 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953018 2.522812 0.000000 44 H 4.472758 5.980394 4.525142 0.000000 45 H 4.562841 7.193157 6.080593 1.772827 0.000000 46 H 3.490852 6.395500 6.058335 4.762405 4.401566 47 H 4.892012 6.872575 5.984581 4.908074 4.821360 48 H 3.550090 5.131428 4.545190 4.413757 4.734835 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305668 0.0724291 0.0656209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9870873649 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= 0.000017 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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 379. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 3614 3367. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1140. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2401 568. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 A.U. after 3 cycles NFock= 3 Conv=0.97D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000000115 -0.000000261 2 9 0.000000258 0.000000685 0.000000409 3 9 0.000000135 0.000000837 0.000000156 4 8 -0.000000031 0.000000126 0.000000093 5 7 0.000000478 0.000000031 0.000000488 6 7 0.000000062 -0.000000179 0.000000380 7 7 0.000000415 0.000000055 0.000000679 8 7 -0.000000238 -0.000000077 -0.000000180 9 7 -0.000000429 -0.000001505 -0.000000780 10 6 0.000000270 -0.000000369 0.000000784 11 6 0.000000155 0.000000041 0.000000702 12 6 0.000000074 0.000000152 0.000000411 13 6 0.000000015 0.000000218 0.000000065 14 6 -0.000000036 0.000000408 -0.000000014 15 6 -0.000000079 0.000000507 -0.000000303 16 6 0.000000066 0.000000048 -0.000000034 17 6 -0.000000117 -0.000000328 -0.000000140 18 6 0.000000030 -0.000000283 -0.000000544 19 6 -0.000000370 -0.000001305 -0.000000678 20 6 -0.000000193 -0.000000599 -0.000000412 21 6 -0.000000205 -0.000000840 -0.000000349 22 6 -0.000000307 -0.000001062 -0.000000484 23 6 -0.000000299 -0.000001061 -0.000000663 24 6 -0.000000281 -0.000000820 -0.000000540 25 6 -0.000000253 -0.000000577 -0.000000473 26 6 0.000000088 0.000000547 0.000000198 27 6 0.000000029 0.000000605 0.000000197 28 6 0.000000192 0.000000775 0.000000264 29 6 0.000000181 0.000001026 0.000000341 30 6 0.000000203 0.000000982 0.000000437 31 6 0.000000253 0.000000666 0.000000433 32 1 0.000000319 -0.000000417 0.000000657 33 1 0.000000394 0.000000305 0.000000754 34 1 -0.000000023 -0.000000001 -0.000000169 35 1 0.000000051 0.000000435 0.000000064 36 1 -0.000000216 -0.000000391 -0.000000241 37 1 -0.000000222 -0.000000837 -0.000000331 38 1 -0.000000304 -0.000001260 -0.000000519 39 1 -0.000000329 -0.000000806 -0.000000643 40 1 -0.000000221 -0.000000388 -0.000000436 41 1 0.000000039 0.000000428 0.000000018 42 1 0.000000245 0.000001192 0.000000410 43 1 0.000000296 0.000001114 0.000000527 44 1 0.000000236 0.000000220 0.000000489 45 1 0.000000168 -0.000000088 0.000000223 46 1 -0.000000186 0.000000406 -0.000000389 47 1 -0.000000158 0.000000565 -0.000000393 48 1 -0.000000075 0.000000706 -0.000000205 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001505 RMS 0.000000481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000146 RMS 0.000000044 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= 4.32D-11 DEPred=-5.46D-12 R=-7.92D+00 Trust test=-7.92D+00 RLast= 4.93D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 Eigenvalues --- 0.00208 0.00314 0.00342 0.00420 0.00693 Eigenvalues --- 0.00849 0.00956 0.01331 0.01483 0.01655 Eigenvalues --- 0.01805 0.01915 0.02037 0.02072 0.02078 Eigenvalues --- 0.02139 0.02150 0.02169 0.02184 0.02194 Eigenvalues --- 0.02203 0.02211 0.02219 0.02236 0.02242 Eigenvalues --- 0.02261 0.02269 0.02286 0.02295 0.02405 Eigenvalues --- 0.02449 0.02500 0.03199 0.04546 0.04780 Eigenvalues --- 0.04888 0.05064 0.05448 0.05546 0.05598 Eigenvalues --- 0.05845 0.05929 0.06537 0.06701 0.07449 Eigenvalues --- 0.07472 0.08510 0.08659 0.09840 0.12720 Eigenvalues --- 0.14921 0.15364 0.15819 0.15903 0.15961 Eigenvalues --- 0.15993 0.16001 0.16002 0.16010 0.16019 Eigenvalues --- 0.16028 0.16098 0.16137 0.16943 0.18126 Eigenvalues --- 0.19091 0.19489 0.20764 0.21668 0.22109 Eigenvalues --- 0.22191 0.22859 0.23070 0.23505 0.23795 Eigenvalues --- 0.24234 0.24562 0.24804 0.24900 0.25010 Eigenvalues --- 0.25114 0.25378 0.25755 0.26233 0.26706 Eigenvalues --- 0.27493 0.28591 0.29548 0.29970 0.30756 Eigenvalues --- 0.32719 0.33564 0.34462 0.34500 0.34552 Eigenvalues --- 0.34685 0.34731 0.34786 0.35066 0.35349 Eigenvalues --- 0.35419 0.35446 0.35482 0.35496 0.35556 Eigenvalues --- 0.35679 0.35915 0.35996 0.36440 0.37006 Eigenvalues --- 0.39749 0.40964 0.41539 0.42242 0.42531 Eigenvalues --- 0.42975 0.44035 0.45490 0.45689 0.46795 Eigenvalues --- 0.46915 0.46964 0.47452 0.47718 0.47839 Eigenvalues --- 0.48076 0.48761 0.49269 0.51544 0.51823 Eigenvalues --- 0.52971 0.54203 0.54352 0.56791 0.59576 Eigenvalues --- 0.62415 0.68012 1.26607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 213 212 211 210 209 208 207 206 205 204 RFO step: Lambda=-3.97288166D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08477193D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002493 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 -0.00000 0.00000 -0.00000 -0.00000 3.27903 R2 3.23777 0.00000 0.00000 0.00000 0.00000 3.23777 R3 2.55707 -0.00000 0.00000 -0.00000 -0.00000 2.55707 R4 2.53667 0.00000 0.00000 -0.00000 -0.00000 2.53667 R5 2.64916 -0.00000 0.00000 0.00000 0.00000 2.64916 R6 1.84578 -0.00000 0.00000 -0.00000 -0.00000 1.84578 R7 2.54818 -0.00000 0.00000 -0.00000 -0.00000 2.54818 R8 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R9 2.72919 0.00000 0.00000 0.00000 0.00000 2.72919 R10 2.49586 -0.00000 0.00000 0.00000 0.00000 2.49586 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49618 0.00000 0.00000 0.00000 0.00000 2.49618 R13 2.46433 -0.00000 0.00000 0.00000 0.00000 2.46433 R14 2.60306 -0.00000 0.00000 -0.00000 -0.00000 2.60306 R15 2.19649 -0.00000 0.00000 0.00000 0.00000 2.19649 R16 2.04433 0.00000 0.00000 0.00000 0.00000 2.04433 R17 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R18 2.93360 -0.00000 0.00000 0.00000 0.00000 2.93361 R19 2.06229 -0.00000 0.00000 -0.00000 -0.00000 2.06229 R20 2.06255 -0.00000 0.00000 -0.00000 -0.00000 2.06255 R21 2.95554 -0.00000 0.00000 -0.00000 -0.00000 2.95554 R22 2.87914 -0.00000 0.00000 -0.00000 -0.00000 2.87914 R23 2.89676 0.00000 0.00000 0.00000 0.00000 2.89676 R24 2.84058 -0.00000 0.00000 0.00000 0.00000 2.84058 R25 2.06661 -0.00000 0.00000 -0.00000 -0.00000 2.06661 R26 2.06442 -0.00000 0.00000 -0.00000 -0.00000 2.06442 R27 2.06542 -0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06500 -0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59094 0.00000 0.00000 0.00000 0.00000 2.59095 R30 2.04201 0.00000 0.00000 0.00000 0.00000 2.04201 R31 2.77577 0.00000 0.00000 0.00000 0.00000 2.77577 R32 2.70034 0.00000 0.00000 -0.00000 -0.00000 2.70034 R33 2.64985 0.00000 0.00000 0.00000 0.00000 2.64985 R34 2.64868 -0.00000 0.00000 -0.00000 -0.00000 2.64868 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05052 0.00000 0.00000 -0.00000 -0.00000 2.05052 R37 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R38 2.04967 0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64725 -0.00000 0.00000 -0.00000 -0.00000 2.64725 R40 2.61851 -0.00000 0.00000 0.00000 0.00000 2.61851 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 2.63625 -0.00000 0.00000 -0.00000 -0.00000 2.63625 R44 2.63798 -0.00000 0.00000 -0.00000 -0.00000 2.63798 R45 2.61936 0.00000 0.00000 -0.00000 -0.00000 2.61936 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61876 0.00000 0.00000 0.00000 0.00000 2.61876 R48 2.62818 0.00000 0.00000 0.00000 0.00000 2.62818 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61715 0.00000 0.00000 0.00000 0.00000 2.61715 R51 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56465 -0.00000 0.00000 -0.00000 -0.00000 1.56465 A2 1.85758 0.00000 0.00000 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-0.00000 0.01441 D103 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D104 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D105 -0.01260 0.00000 0.00000 0.00000 0.00000 -0.01260 D106 3.12606 0.00000 0.00000 0.00000 0.00000 3.12607 D107 -3.13848 0.00000 0.00000 -0.00000 -0.00000 -3.13848 D108 0.00019 0.00000 0.00000 -0.00000 -0.00000 0.00019 D109 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D110 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D111 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D112 -3.14090 -0.00000 0.00000 -0.00000 -0.00000 -3.14090 D113 -3.14117 -0.00000 0.00000 -0.00000 -0.00000 -3.14117 D114 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D115 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D116 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D117 0.00007 -0.00000 0.00000 -0.00000 -0.00000 0.00007 D118 -3.14079 -0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D120 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D121 3.13842 0.00000 0.00000 0.00000 0.00000 3.13842 D122 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D123 -0.00389 -0.00000 0.00000 0.00000 0.00000 -0.00389 D124 3.14058 -0.00000 0.00000 -0.00000 -0.00000 3.14058 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 0.000025 0.000004 NO Predicted change in Energy=-1.451849D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963929 7.975237 6.692539 2 9 0 -2.001261 10.812198 2.800647 3 9 0 2.380784 9.369803 -0.041614 4 8 0 1.081694 8.427958 4.472778 5 7 0 1.113065 11.199952 5.092887 6 7 0 2.115474 10.928008 5.952833 7 7 0 2.702501 12.609287 4.559571 8 7 0 -0.488441 7.381192 6.490050 9 7 0 3.763519 4.213863 11.973992 10 6 0 3.041955 11.797874 5.593181 11 6 0 1.480438 12.199209 4.271074 12 6 0 -0.110827 10.433503 5.113686 13 6 0 -0.055747 9.193712 4.181044 14 6 0 -1.351871 8.340597 4.376924 15 6 0 -1.362353 7.116079 3.454843 16 6 0 -1.474213 7.892845 5.806632 17 6 0 -2.183560 7.277738 8.049044 18 6 0 -0.863940 7.032999 7.768805 19 6 0 2.979739 4.694530 11.262892 20 6 0 0.123598 6.439556 8.679949 21 6 0 -0.114781 6.363635 10.059694 22 6 0 0.815685 5.790146 10.909668 23 6 0 2.015253 5.284743 10.389203 24 6 0 2.268884 5.362448 9.013685 25 6 0 1.328771 5.935280 8.172205 26 6 0 0.065413 9.648017 2.731832 27 6 0 1.181924 9.294125 1.974002 28 6 0 1.294462 9.726217 0.661785 29 6 0 0.328214 10.510797 0.052513 30 6 0 -0.790365 10.871019 0.796337 31 6 0 -0.900857 10.438657 2.107409 32 1 0 3.995475 11.851803 6.101322 33 1 0 0.834207 12.593220 3.499007 34 1 0 0.907116 7.988423 5.327388 35 1 0 -2.211777 8.973386 4.140057 36 1 0 -2.733604 7.070142 8.955699 37 1 0 -1.028490 6.771426 10.479519 38 1 0 0.624266 5.738245 11.976018 39 1 0 3.197570 4.971650 8.611804 40 1 0 1.519920 5.989522 7.106334 41 1 0 1.956950 8.682327 2.418508 42 1 0 0.450730 10.829921 -0.976328 43 1 0 -1.578966 11.482781 0.372260 44 1 0 -0.940219 11.085502 4.834442 45 1 0 -0.254943 10.108844 6.145721 46 1 0 -0.479325 6.499206 3.636944 47 1 0 -2.254904 6.511473 3.634830 48 1 0 -1.362595 7.423916 2.406347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911405 0.000000 3 F 8.709741 5.418604 0.000000 4 O 4.636741 4.240900 4.791079 0.000000 5 N 5.438709 3.886354 5.596397 2.840682 0.000000 6 N 5.921686 5.186251 6.199338 3.083750 1.348438 7 N 7.624461 5.333734 5.636369 4.485316 2.190196 8 N 2.553808 5.260429 7.406055 2.762323 4.370333 9 N 9.343459 12.685463 13.148021 9.012158 10.157753 10 C 7.203596 5.848404 6.171190 4.056385 2.080486 11 C 6.592255 4.025939 5.235975 3.797633 1.344936 12 C 4.083631 3.011196 5.823805 2.419727 1.444226 13 C 4.031106 2.882710 4.878374 1.401878 2.494510 14 C 2.845047 3.002527 5.874986 2.437019 3.842451 15 C 3.712934 3.807554 5.596031 2.954757 5.048654 16 C 1.735187 4.223310 7.158519 2.932265 4.259155 17 C 1.713355 6.330191 9.522013 4.977407 5.915266 18 C 2.540889 6.344954 8.774482 4.073721 5.332221 19 C 8.184031 11.569175 12.247807 7.977889 9.158272 20 C 3.980067 7.628972 9.473484 4.750998 6.042138 21 C 4.696023 8.720222 10.830572 6.075081 7.040364 22 C 6.069949 9.945472 11.627298 6.961492 7.949175 23 C 6.759906 10.211333 11.208179 6.764275 7.990907 24 C 6.292592 9.302459 9.903023 5.605944 7.126361 25 C 4.977761 7.982924 8.964904 4.467690 6.102909 26 C 5.259497 2.373014 3.623582 2.356324 3.013413 27 C 6.418112 3.622230 2.346423 2.646540 3.655730 28 C 7.587478 4.076257 1.342347 4.031676 4.673272 29 C 7.833085 3.615181 2.350270 4.944158 5.147456 30 C 6.919186 2.342432 3.607214 4.794723 4.710795 31 C 5.598940 1.353145 4.065700 3.683530 3.680833 32 H 7.988155 6.923589 6.819327 4.781736 3.122521 33 H 6.778661 3.420471 5.031730 4.284727 2.135277 34 H 4.104730 4.776692 5.736383 0.976743 3.226658 35 H 2.842042 2.284636 6.223756 3.354870 4.113400 36 H 2.448293 7.240440 10.601747 6.041254 6.839116 37 H 4.419989 8.731506 11.360852 6.578596 7.294786 38 H 6.767158 10.808600 12.676634 7.983885 8.800379 39 H 7.118229 9.742145 9.741280 5.792627 7.451153 40 H 4.921299 7.361783 7.953650 3.615747 5.600721 41 H 6.556094 4.511077 2.589297 2.247398 3.768671 42 H 8.866828 4.503122 2.594368 5.988346 6.116452 43 H 7.359818 2.554423 4.507282 5.764140 5.441631 44 H 4.149901 2.310158 6.143989 3.358791 2.072647 45 H 3.491404 3.838470 6.765822 2.722263 2.042161 46 H 4.205780 4.649471 5.472873 2.618297 5.172281 47 H 3.463366 4.388215 6.570837 3.938015 5.954073 48 H 4.608651 3.470421 4.877692 3.354517 5.254031 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432705 6.421980 0.000000 9 N 9.167887 11.250890 7.627893 0.000000 10 C 1.320751 1.357191 5.724958 9.937435 0.000000 11 C 2.201712 1.320922 5.658058 11.327539 2.085035 12 C 2.430045 3.599430 3.369505 10.037842 3.468639 13 C 3.295636 4.406514 2.967147 10.005784 4.286204 14 C 4.604419 5.890077 2.476141 10.045526 5.721692 15 C 5.732892 6.922341 3.169620 10.357284 6.774188 16 C 4.703132 6.422222 1.304069 8.888479 5.974160 17 C 6.016666 8.029660 2.305341 7.756307 7.332728 18 C 5.229317 7.356199 1.377481 6.858899 6.534018 19 C 8.234071 10.375680 6.482781 1.162331 9.088839 20 C 5.617022 7.854542 2.461083 5.390125 6.837874 21 C 6.532522 8.786159 3.730603 4.829831 7.710102 22 C 7.256535 9.507076 4.874956 3.508159 8.325510 23 C 7.178988 9.386472 5.085958 2.591288 8.153332 24 C 6.353567 8.517266 4.248165 3.509501 7.328860 25 C 5.520131 7.712368 2.867501 4.831652 6.629960 26 C 4.026907 4.366232 4.423737 11.341231 4.654998 27 C 4.401385 4.470752 5.181131 11.509713 4.777753 28 C 5.487582 5.048505 6.530433 12.823740 5.627092 29 C 6.179170 5.509490 7.204390 13.913100 6.302377 30 C 5.919172 5.420666 6.684940 13.783887 6.209303 31 C 4.911721 4.869181 5.359638 12.563993 5.435425 32 H 2.099964 2.150014 6.343735 9.637436 1.081812 33 H 3.230454 2.148390 6.153126 12.272728 3.145201 34 H 3.239208 5.016506 1.915226 8.159882 4.374939 35 H 5.082500 6.127471 3.320759 10.942018 6.139300 36 H 6.885775 8.919602 3.349169 7.712395 8.186272 37 H 6.903084 9.112996 4.071773 5.633643 8.106171 38 H 8.089259 10.321529 5.833801 3.489793 9.127154 39 H 6.612055 8.660207 4.888191 3.492685 7.465496 40 H 5.106260 7.190673 2.519933 5.646308 6.192186 41 H 4.190426 4.534425 4.924463 10.702248 4.578473 42 H 7.127010 6.235607 8.277836 14.915011 7.128101 43 H 6.715613 6.093731 7.445780 14.696241 6.979270 44 H 3.257739 3.958142 4.082530 10.968944 4.115929 45 H 2.515375 4.185040 2.759197 9.212360 3.745351 46 H 5.631217 6.950420 2.986335 9.629687 6.655986 47 H 6.631676 7.912923 3.468297 10.537649 7.735495 48 H 6.078913 6.931771 4.176434 11.319068 6.977641 11 12 13 14 15 11 C 0.000000 12 C 2.521872 0.000000 13 C 3.376534 1.552397 0.000000 14 C 4.787699 2.542295 1.564005 0.000000 15 C 5.880978 3.914509 2.559521 1.532902 0.000000 16 C 5.443590 2.965458 2.519294 1.503169 2.479273 17 C 7.205471 4.782405 4.812481 3.912268 4.669818 18 C 6.664830 4.379527 4.265429 3.667799 4.343454 19 C 10.365984 8.961034 8.922409 8.914775 9.256528 20 C 7.379214 5.359552 5.278038 4.930213 5.474256 21 C 8.372978 6.405219 6.524672 6.142690 6.763628 22 C 9.251428 7.484156 7.590655 7.340289 7.878856 23 C 9.248101 7.672093 7.623012 7.538121 7.927633 24 C 8.357949 6.825585 6.590669 6.593845 6.867448 25 C 7.380964 5.626810 5.335132 5.232165 5.557872 26 C 3.298506 2.514215 1.523577 2.534634 2.995325 27 C 3.715530 3.581481 2.532380 3.619858 3.661984 28 C 4.379183 4.721707 3.806811 4.767104 4.655391 29 C 4.687709 5.080769 4.350507 5.121815 5.094897 30 C 4.358260 4.392345 3.848281 4.420286 4.636205 31 C 3.667636 3.108356 2.562042 3.123454 3.614980 32 H 3.129842 4.455190 5.212036 6.625423 7.624780 33 H 1.081178 2.857386 3.579643 4.861530 5.901347 34 H 4.378951 2.657121 1.921960 2.475972 3.068861 35 H 4.904646 2.737496 2.167646 1.093602 2.154212 36 H 8.124727 5.740402 5.871780 4.948578 5.669379 37 H 8.619764 6.560875 6.817953 6.309401 7.041046 38 H 10.091742 8.347299 8.553613 8.271855 8.857512 39 H 8.603958 7.281082 6.931199 7.069755 7.210113 40 H 6.826453 5.136043 4.615937 4.606996 4.786441 41 H 4.003439 3.821819 2.723783 3.860112 3.813777 42 H 5.520007 6.128684 5.434352 6.172796 6.059304 43 H 5.007392 5.073218 4.697539 5.095314 5.349517 44 H 2.723473 1.091316 2.188170 2.813056 4.223483 45 H 3.300829 1.091452 2.176489 2.731043 4.174186 46 H 6.060761 4.218441 2.781335 2.167862 1.092443 47 H 6.834320 4.708121 3.511275 2.170683 1.092973 48 H 5.862036 4.237242 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735482 6.607681 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719647 3.026243 2.501491 3.716134 1.402242 22 C 5.975446 4.403586 3.772379 2.451177 2.423296 23 C 6.322857 5.203691 4.267626 1.428957 2.798839 24 C 5.540656 4.941976 3.762320 2.451604 2.423591 25 C 4.157489 3.762158 2.485095 3.717191 1.401621 26 C 3.860761 6.240901 5.750923 10.286365 6.758528 27 C 4.869056 7.231766 6.548129 10.520071 7.364669 28 C 6.123420 8.524277 7.900751 11.855021 8.744371 29 C 6.573607 8.983663 8.547367 12.904734 9.541988 30 C 5.868580 8.213064 7.959342 12.724444 9.089804 31 C 4.527047 6.851260 6.606911 11.483767 7.761482 32 H 6.758527 7.930711 7.043812 8.882572 7.136748 33 H 5.722540 7.619980 7.213247 11.281423 8.075562 34 H 2.430955 4.179087 3.163857 7.097584 3.775256 35 H 2.118737 4.261010 4.330079 9.797716 5.699552 36 H 3.489917 1.080586 2.214891 6.603709 2.938925 37 H 4.826191 2.738201 2.728272 4.581820 2.162382 38 H 6.863471 5.067056 4.646696 2.673227 3.406842 39 H 6.182874 5.881438 4.632027 2.674419 3.407154 40 H 3.778451 4.032861 2.685237 4.591847 2.151397 41 H 4.886261 7.128789 6.269240 9.755601 6.899046 42 H 7.638087 10.050613 9.624049 13.922551 10.612540 43 H 6.513910 8.773878 8.661449 13.618664 9.866638 44 H 3.379847 5.136013 5.003907 9.876009 6.124087 45 H 2.551912 3.918848 3.530737 8.121786 4.475409 46 H 2.763979 4.793449 4.183914 8.566041 5.079269 47 H 2.689682 4.480797 4.392781 9.428155 5.578142 48 H 3.434282 5.703979 5.399762 10.234442 6.521949 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426821 1.400862 0.000000 25 C 2.414528 2.788911 2.410298 1.385655 0.000000 26 C 8.032259 9.073207 9.026370 7.917263 6.706575 27 C 8.697564 9.605110 9.358696 8.136136 7.051321 28 C 10.080358 10.988221 10.717691 9.473448 8.413013 29 C 10.841534 11.849050 11.704909 10.515432 9.373680 30 C 10.323890 11.431279 11.449936 10.355103 9.124455 31 C 8.970092 10.101235 10.181092 9.138479 7.876128 32 H 7.917253 8.365103 8.089097 7.319474 6.812130 33 H 9.096752 10.059824 10.113530 9.206195 8.149327 34 H 5.106753 6.000219 5.844640 4.726409 3.533578 35 H 6.800757 8.070080 8.397958 7.541051 6.166343 36 H 2.928514 4.248981 5.272023 5.286253 4.290066 37 H 1.085087 2.132821 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158354 3.409018 3.873519 39 H 3.873716 3.409324 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394009 2.142933 1.084233 41 H 8.249612 9.042510 8.664811 7.390213 6.406707 42 H 11.918946 12.915472 12.742528 11.532532 10.412690 43 H 11.054224 12.213821 12.315569 11.266706 10.003442 44 H 7.090883 8.248173 8.557978 7.779316 6.543222 45 H 5.418987 6.518634 6.814167 6.092881 4.902390 46 H 6.434515 7.421073 7.300057 6.144446 4.914856 47 H 6.773541 7.929193 8.084593 7.121587 5.810550 48 H 7.826554 8.928637 8.928151 7.816278 6.534875 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395956 2.380279 2.723385 2.395500 1.384939 32 H 5.626325 5.611823 6.434451 7.199667 7.211732 33 H 3.139080 3.651105 4.059725 4.058428 3.592998 34 H 3.193685 3.609097 4.993778 5.875526 5.632160 35 H 2.761126 4.038796 4.995883 5.052049 4.099010 36 H 7.294961 8.307921 9.595262 10.023949 9.208585 37 H 8.336549 9.142963 10.512602 11.160018 10.517955 38 H 10.052542 10.629939 12.015197 12.846590 12.382723 39 H 8.139587 8.173557 9.456772 10.591356 10.572970 40 H 5.885273 6.113548 7.452914 8.462770 8.305569 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411440 3.870182 3.380227 2.164331 1.084429 44 H 2.738362 3.986808 4.924685 4.980568 4.046573 45 H 3.459715 4.486824 5.711446 6.134234 5.429871 46 H 3.321291 3.651945 4.734078 5.439957 5.222886 47 H 4.004645 4.723695 5.636628 5.958195 5.404402 48 H 2.663038 3.187347 3.924798 4.234171 3.847350 31 32 33 34 35 31 C 0.000000 32 H 6.474751 0.000000 33 H 3.096633 4.161173 0.000000 34 H 4.431781 5.006260 4.955042 0.000000 35 H 2.827930 7.117712 4.774113 3.479570 0.000000 36 H 7.848881 8.734544 8.544539 5.221372 5.204330 37 H 9.140957 8.379682 9.278495 5.636675 6.814512 38 H 11.036726 9.124292 10.903874 7.024784 8.939327 39 H 9.433580 7.367203 9.477052 5.013431 8.079075 40 H 7.116474 6.442419 7.555913 2.745137 5.623860 41 H 3.368759 5.269183 4.209883 3.169422 4.519594 42 H 3.389588 7.981391 4.825443 6.929591 6.059130 43 H 2.135596 8.002045 4.102807 6.553201 4.570974 44 H 2.802975 5.152987 2.684248 3.639717 2.561262 45 H 4.102919 4.594119 3.789916 2.552692 3.023434 46 H 4.246933 7.399141 6.235494 2.645295 3.062039 47 H 4.425973 8.583120 6.822661 3.878725 2.513590 48 H 3.064511 7.871972 5.722023 3.742023 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306225 0.000000 38 H 4.708670 2.457352 0.000000 39 H 6.300854 4.958543 4.304358 0.000000 40 H 4.762390 4.299320 4.957737 2.473260 0.000000 41 H 8.205808 8.805924 10.089086 7.325651 5.423827 42 H 11.086977 12.243198 13.918281 11.567054 9.481669 43 H 9.720082 11.164971 13.133969 11.536907 9.226415 44 H 6.026948 7.105345 9.057752 8.292704 6.097768 45 H 4.824256 5.524359 7.339449 6.662746 4.587126 46 H 5.804902 6.869972 8.446131 6.371986 4.036511 47 H 5.371490 6.958551 8.857930 7.541273 5.154907 48 H 6.700659 8.106385 9.918049 8.081856 5.697038 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953017 2.522812 0.000000 44 H 4.472759 5.980394 4.525141 0.000000 45 H 4.562843 7.193157 6.080592 1.772827 0.000000 46 H 3.490850 6.395496 6.058333 4.762408 4.401567 47 H 4.892009 6.872570 5.984577 4.908076 4.821359 48 H 3.550087 5.131423 4.545186 4.413758 4.734834 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305668 0.0724291 0.0656208 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9868924399 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= -0.000029 -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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1081. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2449 585. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1081. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2207 1156. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 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 -0.000000018 -0.000000033 0.000000065 2 9 0.000000167 0.000000707 0.000000401 3 9 0.000000091 0.000000866 0.000000192 4 8 0.000000049 0.000000111 -0.000000163 5 7 -0.000000166 -0.000000056 0.000000533 6 7 0.000000462 -0.000000332 0.000000609 7 7 0.000000283 -0.000000174 0.000000939 8 7 0.000000039 -0.000000139 -0.000000360 9 7 -0.000000437 -0.000001491 -0.000000796 10 6 0.000000254 -0.000000101 0.000000390 11 6 0.000000619 0.000000270 0.000000671 12 6 0.000000288 -0.000000010 0.000000266 13 6 0.000000136 0.000000373 0.000000196 14 6 0.000000024 0.000000248 -0.000000073 15 6 -0.000000138 0.000000536 -0.000000236 16 6 -0.000000168 0.000000123 -0.000000229 17 6 -0.000000197 -0.000000164 -0.000000395 18 6 -0.000000391 -0.000000382 0.000000035 19 6 -0.000000383 -0.000001307 -0.000000719 20 6 -0.000000219 -0.000000560 -0.000000349 21 6 -0.000000247 -0.000000797 -0.000000426 22 6 -0.000000163 -0.000001078 -0.000000557 23 6 -0.000000355 -0.000001056 -0.000000478 24 6 -0.000000333 -0.000000842 -0.000000560 25 6 -0.000000167 -0.000000632 -0.000000497 26 6 0.000000158 0.000000510 0.000000213 27 6 0.000000180 0.000000535 0.000000087 28 6 0.000000068 0.000000858 0.000000188 29 6 0.000000253 0.000000986 0.000000406 30 6 0.000000283 0.000000937 0.000000423 31 6 0.000000100 0.000000823 0.000000227 32 1 0.000000215 -0.000000458 0.000000631 33 1 0.000000305 0.000000352 0.000000755 34 1 -0.000000080 -0.000000063 0.000000025 35 1 0.000000052 0.000000504 0.000000061 36 1 -0.000000067 -0.000000390 -0.000000348 37 1 -0.000000153 -0.000000781 -0.000000349 38 1 -0.000000274 -0.000001203 -0.000000524 39 1 -0.000000339 -0.000000865 -0.000000634 40 1 -0.000000251 -0.000000431 -0.000000508 41 1 0.000000033 0.000000428 0.000000078 42 1 0.000000253 0.000001182 0.000000456 43 1 0.000000287 0.000001109 0.000000547 44 1 0.000000209 0.000000241 0.000000434 45 1 0.000000084 -0.000000053 0.000000387 46 1 -0.000000128 0.000000418 -0.000000378 47 1 -0.000000157 0.000000557 -0.000000400 48 1 -0.000000065 0.000000722 -0.000000236 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001491 RMS 0.000000485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000216 RMS 0.000000063 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= -5.50D-11 DEPred=-1.45D-11 R= 3.79D+00 Trust test= 3.79D+00 RLast= 8.21D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00208 0.00314 0.00342 0.00420 0.00693 Eigenvalues --- 0.00849 0.00956 0.01331 0.01483 0.01655 Eigenvalues --- 0.01805 0.01915 0.02037 0.02072 0.02078 Eigenvalues --- 0.02139 0.02150 0.02169 0.02184 0.02194 Eigenvalues --- 0.02203 0.02211 0.02219 0.02236 0.02242 Eigenvalues --- 0.02261 0.02269 0.02286 0.02295 0.02405 Eigenvalues --- 0.02449 0.02500 0.03199 0.04546 0.04780 Eigenvalues --- 0.04888 0.05064 0.05448 0.05546 0.05598 Eigenvalues --- 0.05845 0.05929 0.06537 0.06701 0.07449 Eigenvalues --- 0.07472 0.08510 0.08659 0.09840 0.12720 Eigenvalues --- 0.14921 0.15364 0.15819 0.15903 0.15961 Eigenvalues --- 0.15993 0.16001 0.16002 0.16010 0.16019 Eigenvalues --- 0.16028 0.16098 0.16137 0.16943 0.18126 Eigenvalues --- 0.19091 0.19489 0.20764 0.21668 0.22109 Eigenvalues --- 0.22191 0.22859 0.23070 0.23505 0.23795 Eigenvalues --- 0.24234 0.24562 0.24804 0.24900 0.25010 Eigenvalues --- 0.25114 0.25378 0.25755 0.26233 0.26706 Eigenvalues --- 0.27493 0.28591 0.29548 0.29970 0.30756 Eigenvalues --- 0.32719 0.33564 0.34462 0.34500 0.34552 Eigenvalues --- 0.34685 0.34731 0.34786 0.35066 0.35349 Eigenvalues --- 0.35419 0.35446 0.35482 0.35496 0.35556 Eigenvalues --- 0.35679 0.35915 0.35996 0.36440 0.37006 Eigenvalues --- 0.39749 0.40964 0.41539 0.42242 0.42531 Eigenvalues --- 0.42975 0.44035 0.45490 0.45689 0.46795 Eigenvalues --- 0.46915 0.46964 0.47452 0.47718 0.47839 Eigenvalues --- 0.48076 0.48761 0.49269 0.51544 0.51823 Eigenvalues --- 0.52971 0.54203 0.54352 0.56791 0.59576 Eigenvalues --- 0.62415 0.68012 1.26607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 214 213 212 211 210 209 208 207 206 205 RFO step: Lambda=-7.93467693D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08477188D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003476 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 0.00000 0.00000 0.00000 0.00000 3.27903 R2 3.23777 -0.00000 0.00000 -0.00000 -0.00000 3.23777 R3 2.55707 0.00000 0.00000 0.00000 0.00000 2.55707 R4 2.53667 -0.00000 0.00000 0.00000 0.00000 2.53667 R5 2.64916 0.00000 0.00000 -0.00000 -0.00000 2.64916 R6 1.84578 0.00000 0.00000 0.00000 0.00000 1.84578 R7 2.54818 0.00000 0.00000 0.00000 0.00000 2.54818 R8 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R9 2.72919 -0.00000 0.00000 -0.00000 -0.00000 2.72919 R10 2.49586 0.00000 0.00000 -0.00000 -0.00000 2.49586 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49618 -0.00000 0.00000 -0.00000 -0.00000 2.49618 R13 2.46433 0.00000 0.00000 -0.00000 -0.00000 2.46433 R14 2.60306 0.00000 0.00000 0.00000 0.00000 2.60306 R15 2.19649 -0.00000 0.00000 -0.00000 -0.00000 2.19649 R16 2.04433 -0.00000 0.00000 -0.00000 -0.00000 2.04433 R17 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R18 2.93361 -0.00000 0.00000 -0.00000 -0.00000 2.93360 R19 2.06229 0.00000 0.00000 0.00000 0.00000 2.06229 R20 2.06255 0.00000 0.00000 0.00000 0.00000 2.06255 R21 2.95554 0.00000 0.00000 0.00000 0.00000 2.95554 R22 2.87914 0.00000 0.00000 0.00000 0.00000 2.87914 R23 2.89676 -0.00000 0.00000 -0.00000 -0.00000 2.89676 R24 2.84058 0.00000 0.00000 -0.00000 -0.00000 2.84058 R25 2.06661 0.00000 0.00000 -0.00000 -0.00000 2.06661 R26 2.06442 0.00000 0.00000 0.00000 0.00000 2.06442 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59095 -0.00000 0.00000 -0.00000 -0.00000 2.59094 R30 2.04201 -0.00000 0.00000 -0.00000 -0.00000 2.04201 R31 2.77577 0.00000 0.00000 -0.00000 -0.00000 2.77577 R32 2.70034 -0.00000 0.00000 0.00000 0.00000 2.70034 R33 2.64985 -0.00000 0.00000 -0.00000 -0.00000 2.64985 R34 2.64868 0.00000 0.00000 0.00000 0.00000 2.64868 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05052 -0.00000 0.00000 0.00000 0.00000 2.05052 R37 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64725 0.00000 0.00000 0.00000 0.00000 2.64725 R40 2.61851 0.00000 0.00000 -0.00000 -0.00000 2.61851 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 2.63625 0.00000 0.00000 0.00000 0.00000 2.63625 R44 2.63798 0.00000 0.00000 0.00000 0.00000 2.63798 R45 2.61936 -0.00000 0.00000 0.00000 0.00000 2.61936 R46 2.04628 0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61876 -0.00000 0.00000 -0.00000 -0.00000 2.61876 R48 2.62818 -0.00000 0.00000 0.00000 0.00000 2.62818 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61715 -0.00000 0.00000 -0.00000 -0.00000 2.61715 R51 2.04927 -0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56465 0.00000 0.00000 0.00000 0.00000 1.56465 A2 1.85758 -0.00000 0.00000 0.00000 0.00000 1.85758 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.11036 0.00000 0.00000 0.00000 0.00000 2.11036 A5 2.25826 0.00000 0.00000 -0.00000 -0.00000 2.25826 A6 1.78747 -0.00000 0.00000 -0.00000 -0.00000 1.78747 A7 1.78454 0.00000 0.00000 -0.00000 -0.00000 1.78454 A8 1.96018 -0.00000 0.00000 -0.00000 -0.00000 1.96018 A9 2.01053 0.00000 0.00000 0.00000 0.00000 2.01053 A10 2.12142 -0.00000 0.00000 -0.00000 -0.00000 2.12142 A11 2.15121 -0.00000 0.00000 -0.00000 -0.00000 2.15121 A12 1.92827 0.00000 0.00000 0.00000 0.00000 1.92827 A13 2.14580 -0.00000 0.00000 -0.00000 -0.00000 2.14580 A14 2.20906 0.00000 0.00000 -0.00000 -0.00000 2.20906 A15 1.96613 0.00000 0.00000 0.00000 0.00000 1.96613 A16 1.90001 -0.00000 0.00000 -0.00000 -0.00000 1.90001 A17 1.85811 -0.00000 0.00000 0.00000 0.00000 1.85811 A18 1.92877 -0.00000 0.00000 -0.00000 -0.00000 1.92877 A19 1.91261 -0.00000 0.00000 0.00000 0.00000 1.91261 A20 1.89580 0.00000 0.00000 -0.00000 -0.00000 1.89580 A21 1.91772 0.00000 0.00000 0.00000 0.00000 1.91772 A22 1.92664 0.00000 0.00000 -0.00000 -0.00000 1.92664 A23 1.87161 -0.00000 0.00000 -0.00000 -0.00000 1.87161 A24 1.90814 -0.00000 0.00000 -0.00000 -0.00000 1.90814 A25 1.91361 0.00000 0.00000 -0.00000 -0.00000 1.91361 A26 1.92589 0.00000 0.00000 0.00000 0.00000 1.92589 A27 1.94557 0.00000 0.00000 -0.00000 -0.00000 1.94557 A28 1.92735 -0.00000 0.00000 -0.00000 -0.00000 1.92735 A29 1.88481 -0.00000 0.00000 -0.00000 -0.00000 1.88481 A30 1.91094 0.00000 0.00000 0.00000 0.00000 1.91094 A31 1.90346 -0.00000 0.00000 0.00000 0.00000 1.90346 A32 1.89059 0.00000 0.00000 0.00000 0.00000 1.89059 A33 1.92333 -0.00000 0.00000 -0.00000 -0.00000 1.92333 A34 1.92668 0.00000 0.00000 0.00000 0.00000 1.92668 A35 1.93064 -0.00000 0.00000 -0.00000 -0.00000 1.93064 A36 1.89681 0.00000 0.00000 0.00000 0.00000 1.89681 A37 1.89567 0.00000 0.00000 -0.00000 -0.00000 1.89567 A38 1.88984 -0.00000 0.00000 0.00000 0.00000 1.88984 A39 1.98237 -0.00000 0.00000 -0.00000 -0.00000 1.98237 A40 2.14282 0.00000 0.00000 0.00000 0.00000 2.14282 A41 2.15772 -0.00000 0.00000 -0.00000 -0.00000 2.15772 A42 1.92753 0.00000 0.00000 0.00000 0.00000 1.92753 A43 2.10674 0.00000 0.00000 0.00000 0.00000 2.10675 A44 2.24865 -0.00000 0.00000 -0.00000 -0.00000 2.24865 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08828 -0.00000 0.00000 -0.00000 -0.00000 2.08828 A47 2.20485 0.00000 0.00000 0.00000 0.00000 2.20485 A48 2.11523 0.00000 0.00000 -0.00000 -0.00000 2.11523 A49 2.09293 0.00000 0.00000 -0.00000 -0.00000 2.09293 A50 2.07503 -0.00000 0.00000 0.00000 0.00000 2.07503 A51 2.10856 0.00000 0.00000 -0.00000 -0.00000 2.10856 A52 2.09844 -0.00000 0.00000 -0.00000 -0.00000 2.09844 A53 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A54 2.09029 0.00000 0.00000 -0.00000 -0.00000 2.09029 A55 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A56 2.09297 -0.00000 0.00000 0.00000 0.00000 2.09297 A57 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A58 2.09562 -0.00000 0.00000 -0.00000 -0.00000 2.09562 A59 2.09378 -0.00000 0.00000 0.00000 0.00000 2.09378 A60 2.09023 0.00000 0.00000 0.00000 0.00000 2.09023 A61 2.09301 -0.00000 0.00000 -0.00000 -0.00000 2.09301 A62 2.09994 0.00000 0.00000 0.00000 0.00000 2.09994 A63 2.10844 -0.00000 0.00000 -0.00000 -0.00000 2.10844 A64 2.08255 0.00000 0.00000 -0.00000 -0.00000 2.08255 A65 2.09216 0.00000 0.00000 0.00000 0.00000 2.09216 A66 2.09985 -0.00000 0.00000 -0.00000 -0.00000 2.09985 A67 2.14042 0.00000 0.00000 0.00000 0.00000 2.14042 A68 2.04281 -0.00000 0.00000 -0.00000 -0.00000 2.04281 A69 2.09460 -0.00000 0.00000 -0.00000 -0.00000 2.09460 A70 2.08652 -0.00000 0.00000 -0.00000 -0.00000 2.08652 A71 2.10207 0.00000 0.00000 0.00000 0.00000 2.10207 A72 2.07032 -0.00000 0.00000 -0.00000 -0.00000 2.07032 A73 2.07626 -0.00000 0.00000 -0.00000 -0.00000 2.07625 A74 2.13661 0.00000 0.00000 0.00000 0.00000 2.13661 A75 2.06268 0.00000 0.00000 -0.00000 -0.00000 2.06268 A76 2.10028 -0.00000 0.00000 -0.00000 -0.00000 2.10028 A77 2.12022 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0.00000 0.00000 0.00106 D121 3.13842 -0.00000 0.00000 -0.00000 -0.00000 3.13842 D122 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D123 -0.00389 0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14058 0.00000 0.00000 0.00000 0.00000 3.14058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000201 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.825728D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963928 7.975236 6.692536 2 9 0 -2.001263 10.812188 2.800644 3 9 0 2.380803 9.369827 -0.041602 4 8 0 1.081696 8.427952 4.472778 5 7 0 1.113052 11.199952 5.092894 6 7 0 2.115476 10.927998 5.952820 7 7 0 2.702471 12.609309 4.559584 8 7 0 -0.488443 7.381179 6.490043 9 7 0 3.763519 4.213862 11.973989 10 6 0 3.041945 11.797878 5.593172 11 6 0 1.480406 12.199228 4.271096 12 6 0 -0.110833 10.433492 5.113691 13 6 0 -0.055746 9.193706 4.181044 14 6 0 -1.351869 8.340586 4.376918 15 6 0 -1.362342 7.116069 3.454835 16 6 0 -1.474215 7.892833 5.806626 17 6 0 -2.183559 7.277742 8.049043 18 6 0 -0.863940 7.032995 7.768802 19 6 0 2.979738 4.694529 11.262890 20 6 0 0.123598 6.439554 8.679946 21 6 0 -0.114753 6.363692 10.059698 22 6 0 0.815712 5.790203 10.909673 23 6 0 2.015251 5.284741 10.389200 24 6 0 2.268856 5.362388 9.013674 25 6 0 1.328743 5.935220 8.172193 26 6 0 0.065417 9.648017 2.731834 27 6 0 1.181933 9.294134 1.974008 28 6 0 1.294475 9.726232 0.661793 29 6 0 0.328226 10.510809 0.052520 30 6 0 -0.790358 10.871022 0.796340 31 6 0 -0.900854 10.438655 2.107410 32 1 0 3.995472 11.851804 6.101301 33 1 0 0.834161 12.593250 3.499046 34 1 0 0.907118 7.988415 5.327387 35 1 0 -2.211776 8.973373 4.140048 36 1 0 -2.733600 7.070149 8.955700 37 1 0 -1.028440 6.771533 10.479528 38 1 0 0.624316 5.738349 11.976030 39 1 0 3.197520 4.971543 8.611787 40 1 0 1.519870 5.989418 7.106316 41 1 0 1.956960 8.682338 2.418516 42 1 0 0.450746 10.829938 -0.976319 43 1 0 -1.578961 11.482783 0.372262 44 1 0 -0.940229 11.085487 4.834447 45 1 0 -0.254949 10.108831 6.145725 46 1 0 -0.479311 6.499201 3.636939 47 1 0 -2.254891 6.511458 3.634818 48 1 0 -1.362581 7.423908 2.406340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911400 0.000000 3 F 8.709745 5.418604 0.000000 4 O 4.636740 4.240902 4.791078 0.000000 5 N 5.438697 3.886352 5.596391 2.840688 0.000000 6 N 5.921683 5.186248 6.199305 3.083741 1.348438 7 N 7.624448 5.333725 5.636366 4.485331 2.190196 8 N 2.553808 5.260429 7.406057 2.762323 4.370336 9 N 9.343458 12.685459 13.148015 9.012152 10.157750 10 C 7.203590 5.848397 6.171159 4.056385 2.080486 11 C 6.592238 4.025932 5.235989 3.797653 1.344937 12 C 4.083618 3.011200 5.823802 2.419729 1.444225 13 C 4.031102 2.882712 4.878374 1.401878 2.494510 14 C 2.845049 3.002527 5.874989 2.437019 3.842452 15 C 3.712944 3.807556 5.596037 2.954753 5.048655 16 C 1.735187 4.223309 7.158522 2.932266 4.259154 17 C 1.713355 6.330184 9.522014 4.977404 5.915251 18 C 2.540889 6.344950 8.774482 4.073718 5.332214 19 C 8.184029 11.569171 12.247802 7.977884 9.158269 20 C 3.980067 7.628968 9.473483 4.750994 6.042132 21 C 4.696025 8.720200 10.830554 6.075059 7.040316 22 C 6.069950 9.945453 11.627280 6.961472 7.949133 23 C 6.759905 10.211329 11.208175 6.764270 7.990903 24 C 6.292589 9.302471 9.903036 5.605959 7.126398 25 C 4.977758 7.982938 8.964919 4.467708 6.102951 26 C 5.259495 2.373014 3.623582 2.356324 3.013411 27 C 6.418113 3.622231 2.346423 2.646539 3.655726 28 C 7.587480 4.076257 1.342347 4.031676 4.673267 29 C 7.833086 3.615181 2.350270 4.944157 5.147450 30 C 6.919185 2.342432 3.607214 4.794723 4.710790 31 C 5.598937 1.353145 4.065700 3.683530 3.680830 32 H 7.988153 6.923580 6.819283 4.781730 3.122521 33 H 6.778637 3.420464 5.031774 4.284756 2.135278 34 H 4.104729 4.776694 5.736383 0.976744 3.226664 35 H 2.842043 2.284635 6.223757 3.354869 4.113399 36 H 2.448294 7.240434 10.601749 6.041250 6.839099 37 H 4.419991 8.731468 11.360820 6.578560 7.294704 38 H 6.767160 10.808571 12.676606 7.983856 8.800314 39 H 7.118226 9.742169 9.741307 5.792657 7.451221 40 H 4.921294 7.361813 7.953684 3.615794 5.600806 41 H 6.556095 4.511077 2.589298 2.247396 3.768668 42 H 8.866829 4.503122 2.594367 5.988346 6.116445 43 H 7.359816 2.554423 4.507282 5.764140 5.441626 44 H 4.149881 2.310161 6.143988 3.358791 2.072646 45 H 3.491390 3.838475 6.765821 2.722265 2.042162 46 H 4.205791 4.649471 5.472879 2.618292 5.172281 47 H 3.463383 4.388217 6.570844 3.938012 5.954074 48 H 4.608661 3.470423 4.877698 3.354513 5.254031 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432711 6.421989 0.000000 9 N 9.167886 11.250900 7.627891 0.000000 10 C 1.320751 1.357191 5.724966 9.937443 0.000000 11 C 2.201712 1.320921 5.658064 11.327543 2.085035 12 C 2.430046 3.599429 3.369503 10.037832 3.468639 13 C 3.295628 4.406518 2.967146 10.005778 4.286199 14 C 4.604417 5.890080 2.476139 10.045523 5.721691 15 C 5.732883 6.922345 3.169617 10.357279 6.774184 16 C 4.703135 6.422224 1.304069 8.888478 5.974164 17 C 6.016662 8.029647 2.305341 7.756306 7.332723 18 C 5.229317 7.356197 1.377481 6.858898 6.534019 19 C 8.234071 10.375689 6.482780 1.162331 9.088847 20 C 5.617021 7.854544 2.461082 5.390125 6.837877 21 C 6.532477 8.786110 3.730598 4.829832 7.710057 22 C 7.256495 9.507034 4.874952 3.508159 8.325470 23 C 7.178987 9.386479 5.085957 2.591288 8.153339 24 C 6.353610 8.517324 4.248167 3.509500 7.328917 25 C 5.520181 7.712427 2.867506 4.831651 6.630020 26 C 4.026890 4.366231 4.423737 11.341226 4.654984 27 C 4.401359 4.470752 5.181132 11.509707 4.777732 28 C 5.487554 5.048500 6.530434 12.823734 5.627065 29 C 6.179146 5.509479 7.204390 13.913094 6.302352 30 C 5.919155 5.420654 6.684939 13.783882 6.209283 31 C 4.911709 4.869173 5.359638 12.563988 5.435411 32 H 2.099964 2.150013 6.343745 9.637449 1.081812 33 H 3.230455 2.148390 6.153131 12.272731 3.145201 34 H 3.239204 5.016520 1.915227 8.159877 4.374944 35 H 5.082500 6.127468 3.320759 10.942016 6.139298 36 H 6.885770 8.919585 3.349169 7.712392 8.186265 37 H 6.903006 9.112906 4.071763 5.633645 8.106087 38 H 8.089194 10.321458 5.833795 3.489794 9.127086 39 H 6.612131 8.660305 4.888196 3.492683 7.465593 40 H 5.106356 7.190782 2.519942 5.646308 6.192295 41 H 4.190396 4.534430 4.924464 10.702242 4.578451 42 H 7.126984 6.235595 8.277836 14.915005 7.128073 43 H 6.715599 6.093716 7.445779 14.696236 6.979251 44 H 3.257743 3.958137 4.082524 10.968934 4.115929 45 H 2.515385 4.185041 2.759195 9.212350 3.745358 46 H 5.631205 6.950427 2.986331 9.629682 6.655980 47 H 6.631671 7.912927 3.468294 10.537645 7.735493 48 H 6.078902 6.931774 4.176431 11.319063 6.977633 11 12 13 14 15 11 C 0.000000 12 C 2.521871 0.000000 13 C 3.376542 1.552397 0.000000 14 C 4.787703 2.542295 1.564006 0.000000 15 C 5.880987 3.914509 2.559521 1.532902 0.000000 16 C 5.443590 2.965454 2.519293 1.503169 2.479274 17 C 7.205453 4.782389 4.812475 3.912269 4.669827 18 C 6.664823 4.379516 4.265425 3.667799 4.343457 19 C 10.365987 8.961025 8.922404 8.914772 9.256524 20 C 7.379210 5.359541 5.278033 4.930211 5.474256 21 C 8.372928 6.405175 6.524647 6.142683 6.763636 22 C 9.251385 7.484118 7.590633 7.340283 7.878862 23 C 9.248102 7.672083 7.623007 7.538118 7.927630 24 C 8.357995 6.825605 6.590681 6.593847 6.867437 25 C 7.381013 5.626834 5.335148 5.232168 5.557861 26 C 3.298515 2.514215 1.523578 2.534635 2.995327 27 C 3.715544 3.581479 2.532379 3.619860 3.661988 28 C 4.379195 4.721706 3.806811 4.767107 4.655396 29 C 4.687713 5.080768 4.350507 5.121817 5.094902 30 C 4.358259 4.392346 3.848281 4.420287 4.636209 31 C 3.667636 3.108358 2.562043 3.123455 3.614983 32 H 3.129842 4.455190 5.212028 6.625421 7.624772 33 H 1.081178 2.857384 3.579659 4.861537 5.901364 34 H 4.378967 2.657121 1.921961 2.475972 3.068858 35 H 4.904643 2.737497 2.167647 1.093602 2.154213 36 H 8.124704 5.740385 5.871774 4.948579 5.669389 37 H 8.619676 6.560804 6.817914 6.309389 7.041059 38 H 10.091672 8.347245 8.553582 8.271847 8.857521 39 H 8.604040 7.281124 6.931225 7.069760 7.210097 40 H 6.826549 5.136101 4.615976 4.607004 4.786419 41 H 4.003457 3.821816 2.723782 3.860114 3.813781 42 H 5.520010 6.128683 5.434352 6.172798 6.059310 43 H 5.007387 5.073220 4.697540 5.095315 5.349520 44 H 2.723465 1.091316 2.188168 2.813052 4.223480 45 H 3.300826 1.091453 2.176490 2.731045 4.174187 46 H 6.060772 4.218438 2.781333 2.167862 1.092443 47 H 6.834326 4.708121 3.511275 2.170684 1.092973 48 H 5.862045 4.237242 2.826584 2.173382 1.092752 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735481 6.607680 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719643 3.026248 2.501490 3.716134 1.402241 22 C 5.975442 4.403590 3.772378 2.451178 2.423296 23 C 6.322856 5.203690 4.267625 1.428957 2.798838 24 C 5.540657 4.941972 3.762319 2.451604 2.423591 25 C 4.157491 3.762153 2.485095 3.717191 1.401621 26 C 3.860761 6.240898 5.750920 10.286360 6.758524 27 C 4.869058 7.231765 6.548128 10.520066 7.364666 28 C 6.123422 8.524276 7.900750 11.855016 8.744369 29 C 6.573608 8.983662 8.547366 12.904729 9.541985 30 C 5.868580 8.213061 7.959340 12.724439 9.089801 31 C 4.527046 6.851256 6.606908 11.483762 7.761478 32 H 6.758532 7.930711 7.043817 8.882584 7.136755 33 H 5.722538 7.619956 7.213237 11.281426 8.075556 34 H 2.430956 4.179085 3.163855 7.097579 3.775252 35 H 2.118737 4.261010 4.330079 9.797714 5.699552 36 H 3.489918 1.080586 2.214889 6.603706 2.938923 37 H 4.826183 2.738212 2.728270 4.581821 2.162382 38 H 6.863467 5.067062 4.646696 2.673227 3.406842 39 H 6.182877 5.881432 4.632026 2.674418 3.407154 40 H 3.778455 4.032852 2.685236 4.591847 2.151398 41 H 4.886263 7.128788 6.269240 9.755595 6.899044 42 H 7.638088 10.050613 9.624048 13.922545 10.612538 43 H 6.513910 8.773874 8.661447 13.618660 9.866635 44 H 3.379838 5.135992 5.003893 9.875999 6.124074 45 H 2.551910 3.918829 3.530724 8.121775 4.475396 46 H 2.763980 4.793459 4.183918 8.566037 5.079270 47 H 2.689684 4.480811 4.392786 9.428152 5.578145 48 H 3.434282 5.703987 5.399764 10.234438 6.521949 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426822 1.400862 0.000000 25 C 2.414528 2.788912 2.410298 1.385654 0.000000 26 C 8.032237 9.073187 9.026365 7.917276 6.706590 27 C 8.697544 9.605091 9.358692 8.136149 7.051337 28 C 10.080338 10.988202 10.717687 9.473461 8.413029 29 C 10.841514 11.849031 11.704905 10.515444 9.373694 30 C 10.323869 11.431259 11.449932 10.355115 9.124469 31 C 8.970070 10.101215 10.181088 9.138492 7.876143 32 H 7.917211 8.365066 8.089108 7.319538 6.812195 33 H 9.096702 10.059780 10.113530 9.206239 8.149373 34 H 5.106732 6.000201 5.844635 4.726421 3.533596 35 H 6.800750 8.070073 8.397956 7.541055 6.166348 36 H 2.928523 4.248987 5.272020 5.286243 4.290056 37 H 1.085087 2.132822 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158353 3.409018 3.873519 39 H 3.873716 3.409324 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394010 2.142933 1.084233 41 H 8.249592 9.042491 8.664806 7.390227 6.406724 42 H 11.918926 12.915453 12.742524 11.532545 10.412704 43 H 11.054203 12.213802 12.315564 11.266717 10.003455 44 H 7.090839 8.248135 8.557966 7.779332 6.543243 45 H 5.418939 6.518594 6.814156 6.092901 4.902416 46 H 6.434524 7.421080 7.300054 6.144432 4.914841 47 H 6.773560 7.929208 8.084592 7.121569 5.810530 48 H 7.826558 8.928641 8.928149 7.816269 6.534866 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395957 2.380279 2.723385 2.395500 1.384939 32 H 5.626305 5.611793 6.434414 7.199632 7.211706 33 H 3.139105 3.651144 4.059765 4.058457 3.593014 34 H 3.193686 3.609097 4.993778 5.875527 5.632161 35 H 2.761126 4.038797 4.995883 5.052050 4.099010 36 H 7.294957 8.307920 9.595262 10.023948 9.208582 37 H 8.336512 9.142928 10.512569 11.159983 10.517919 38 H 10.052513 10.629910 12.015168 12.846561 12.382693 39 H 8.139614 8.173585 9.456799 10.591382 10.572996 40 H 5.885309 6.113586 7.452949 8.462803 8.305601 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411441 3.870182 3.380227 2.164331 1.084430 44 H 2.738362 3.986807 4.924685 4.980569 4.046575 45 H 3.459716 4.486824 5.711445 6.134234 5.429873 46 H 3.321292 3.651948 4.734083 5.439961 5.222889 47 H 4.004648 4.723699 5.636634 5.958201 5.404407 48 H 2.663041 3.187352 3.924804 4.234178 3.847355 31 32 33 34 35 31 C 0.000000 32 H 6.474733 0.000000 33 H 3.096645 4.161173 0.000000 34 H 4.431782 5.006261 4.955064 0.000000 35 H 2.827929 7.117710 4.774110 3.479571 0.000000 36 H 7.848877 8.734542 8.544509 5.221369 5.204332 37 H 9.140920 8.379601 9.278405 5.636642 6.814499 38 H 11.036697 9.124224 10.903804 7.024758 8.939318 39 H 9.433605 7.367310 9.477130 5.013456 8.079083 40 H 7.116507 6.442533 7.556003 2.745185 5.623870 41 H 3.368759 5.269151 4.209924 3.169421 4.519594 42 H 3.389588 7.981353 4.825471 6.929591 6.059130 43 H 2.135596 8.002022 4.102813 6.553202 4.570974 44 H 2.802976 5.152990 2.684233 3.639716 2.561259 45 H 4.102922 4.594127 3.789909 2.552692 3.023438 46 H 4.246935 7.399130 6.235516 2.645290 3.062039 47 H 4.425976 8.583115 6.822673 3.878723 2.513591 48 H 3.064515 7.871959 5.722044 3.742021 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306251 0.000000 38 H 4.708682 2.457353 0.000000 39 H 6.300842 4.958543 4.304358 0.000000 40 H 4.762374 4.299319 4.957738 2.473262 0.000000 41 H 8.205808 8.805890 10.089057 7.325680 5.423866 42 H 11.086977 12.243164 13.918252 11.567080 9.481700 43 H 9.720079 11.164935 13.133939 11.536931 9.226445 44 H 6.026926 7.105274 9.057697 8.292742 6.097818 45 H 4.824236 5.524282 7.339391 6.662787 4.587186 46 H 5.804913 6.869988 8.446143 6.371965 4.036481 47 H 5.371507 6.958583 8.857954 7.541243 5.154866 48 H 6.700668 8.106393 9.918056 8.081843 5.697021 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953018 2.522813 0.000000 44 H 4.472757 5.980394 4.525143 0.000000 45 H 4.562840 7.193157 6.080594 1.772827 0.000000 46 H 3.490854 6.395501 6.058336 4.762404 4.401565 47 H 4.892013 6.872577 5.984582 4.908073 4.821360 48 H 3.550091 5.131430 4.545191 4.413757 4.734835 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305668 0.0724291 0.0656209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9871560610 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= 0.000040 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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 308. Iteration 1 A*A^-1 deviation from orthogonality is 2.85D-15 for 3280 3018. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2937. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 2714 2648. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 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 -0.000000045 0.000000145 -0.000000333 2 9 0.000000264 0.000000683 0.000000430 3 9 0.000000133 0.000000831 0.000000163 4 8 -0.000000034 0.000000136 0.000000174 5 7 0.000000648 0.000000025 0.000000448 6 7 -0.000000049 -0.000000179 0.000000353 7 7 0.000000432 0.000000020 0.000000704 8 7 -0.000000162 -0.000000129 -0.000000078 9 7 -0.000000379 -0.000001539 -0.000000731 10 6 0.000000320 -0.000000315 0.000000790 11 6 0.000000087 0.000000071 0.000000683 12 6 -0.000000036 0.000000226 0.000000449 13 6 -0.000000028 0.000000090 0.000000032 14 6 -0.000000032 0.000000476 -0.000000038 15 6 -0.000000070 0.000000500 -0.000000318 16 6 -0.000000029 0.000000088 -0.000000031 17 6 -0.000000103 -0.000000381 -0.000000081 18 6 0.000000056 -0.000000234 -0.000000645 19 6 -0.000000498 -0.000001223 -0.000000782 20 6 -0.000000166 -0.000000623 -0.000000402 21 6 -0.000000205 -0.000000839 -0.000000305 22 6 -0.000000344 -0.000001054 -0.000000478 23 6 -0.000000200 -0.000001109 -0.000000684 24 6 -0.000000243 -0.000000839 -0.000000465 25 6 -0.000000289 -0.000000560 -0.000000483 26 6 0.000000045 0.000000569 0.000000215 27 6 0.000000019 0.000000625 0.000000193 28 6 0.000000229 0.000000763 0.000000273 29 6 0.000000155 0.000001029 0.000000350 30 6 0.000000206 0.000000993 0.000000411 31 6 0.000000290 0.000000630 0.000000475 32 1 0.000000330 -0.000000427 0.000000664 33 1 0.000000405 0.000000278 0.000000762 34 1 -0.000000012 0.000000019 -0.000000241 35 1 0.000000038 0.000000420 0.000000069 36 1 -0.000000230 -0.000000374 -0.000000261 37 1 -0.000000218 -0.000000846 -0.000000335 38 1 -0.000000312 -0.000001252 -0.000000518 39 1 -0.000000342 -0.000000802 -0.000000666 40 1 -0.000000219 -0.000000390 -0.000000430 41 1 0.000000046 0.000000419 0.000000004 42 1 0.000000240 0.000001195 0.000000406 43 1 0.000000303 0.000001111 0.000000526 44 1 0.000000228 0.000000220 0.000000506 45 1 0.000000194 -0.000000124 0.000000198 46 1 -0.000000190 0.000000391 -0.000000386 47 1 -0.000000155 0.000000575 -0.000000386 48 1 -0.000000078 0.000000711 -0.000000200 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001539 RMS 0.000000485 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 0.000000056 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= 2.09D-11 DEPred=-2.83D-11 R=-7.40D-01 Trust test=-7.40D-01 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00208 0.00314 0.00342 0.00420 0.00693 Eigenvalues --- 0.00849 0.00956 0.01331 0.01483 0.01655 Eigenvalues --- 0.01805 0.01915 0.02037 0.02072 0.02078 Eigenvalues --- 0.02139 0.02150 0.02169 0.02184 0.02194 Eigenvalues --- 0.02203 0.02211 0.02219 0.02236 0.02242 Eigenvalues --- 0.02261 0.02269 0.02286 0.02295 0.02405 Eigenvalues --- 0.02449 0.02500 0.03199 0.04546 0.04780 Eigenvalues --- 0.04888 0.05064 0.05448 0.05546 0.05598 Eigenvalues --- 0.05845 0.05929 0.06537 0.06701 0.07449 Eigenvalues --- 0.07472 0.08510 0.08659 0.09840 0.12720 Eigenvalues --- 0.14921 0.15364 0.15819 0.15903 0.15961 Eigenvalues --- 0.15993 0.16001 0.16002 0.16010 0.16019 Eigenvalues --- 0.16028 0.16098 0.16137 0.16943 0.18126 Eigenvalues --- 0.19091 0.19489 0.20764 0.21668 0.22109 Eigenvalues --- 0.22191 0.22859 0.23070 0.23505 0.23795 Eigenvalues --- 0.24234 0.24562 0.24804 0.24900 0.25010 Eigenvalues --- 0.25114 0.25378 0.25755 0.26233 0.26706 Eigenvalues --- 0.27493 0.28591 0.29548 0.29970 0.30756 Eigenvalues --- 0.32719 0.33564 0.34462 0.34500 0.34552 Eigenvalues --- 0.34685 0.34731 0.34786 0.35066 0.35349 Eigenvalues --- 0.35419 0.35446 0.35482 0.35496 0.35556 Eigenvalues --- 0.35679 0.35915 0.35996 0.36440 0.37006 Eigenvalues --- 0.39749 0.40964 0.41539 0.42242 0.42531 Eigenvalues --- 0.42975 0.44035 0.45490 0.45689 0.46795 Eigenvalues --- 0.46915 0.46964 0.47452 0.47718 0.47839 Eigenvalues --- 0.48076 0.48761 0.49269 0.51544 0.51823 Eigenvalues --- 0.52971 0.54203 0.54352 0.56791 0.59576 Eigenvalues --- 0.62415 0.68012 1.26607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 215 214 213 212 211 210 209 208 207 206 RFO step: Lambda=-5.56490227D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08477195D-03 Quartic linear search produced a step of -0.74373. Iteration 1 RMS(Cart)= 0.00002656 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 -0.00000 -0.00000 0.00000 -0.00000 3.27903 R2 3.23777 0.00000 0.00000 -0.00000 -0.00000 3.23777 R3 2.55707 -0.00000 -0.00000 0.00000 -0.00000 2.55707 R4 2.53667 0.00000 -0.00000 -0.00000 -0.00000 2.53667 R5 2.64916 -0.00000 0.00000 0.00000 0.00000 2.64916 R6 1.84578 -0.00000 -0.00000 -0.00000 -0.00000 1.84578 R7 2.54818 -0.00000 -0.00000 0.00000 -0.00000 2.54818 R8 2.54156 -0.00000 -0.00000 0.00000 -0.00000 2.54156 R9 2.72919 0.00000 0.00000 -0.00000 0.00000 2.72919 R10 2.49586 0.00000 0.00000 -0.00000 0.00000 2.49586 R11 2.56472 0.00000 0.00000 -0.00000 0.00000 2.56472 R12 2.49618 0.00000 0.00000 -0.00000 0.00000 2.49618 R13 2.46433 -0.00000 0.00000 -0.00000 0.00000 2.46433 R14 2.60306 -0.00000 -0.00000 0.00000 -0.00000 2.60306 R15 2.19649 0.00000 0.00000 -0.00000 0.00000 2.19649 R16 2.04433 0.00000 0.00000 -0.00000 0.00000 2.04433 R17 2.04313 -0.00000 -0.00000 0.00000 -0.00000 2.04313 R18 2.93360 0.00000 0.00000 -0.00000 0.00000 2.93360 R19 2.06229 -0.00000 -0.00000 0.00000 -0.00000 2.06229 R20 2.06255 -0.00000 -0.00000 0.00000 -0.00000 2.06255 R21 2.95554 -0.00000 -0.00000 0.00000 -0.00000 2.95554 R22 2.87914 -0.00000 -0.00000 0.00000 -0.00000 2.87914 R23 2.89676 0.00000 0.00000 -0.00000 0.00000 2.89676 R24 2.84058 -0.00000 0.00000 -0.00000 0.00000 2.84058 R25 2.06661 -0.00000 0.00000 -0.00000 0.00000 2.06661 R26 2.06442 -0.00000 -0.00000 0.00000 0.00000 2.06442 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06500 -0.00000 -0.00000 0.00000 -0.00000 2.06500 R29 2.59094 0.00000 0.00000 -0.00000 0.00000 2.59094 R30 2.04201 0.00000 0.00000 -0.00000 -0.00000 2.04201 R31 2.77577 0.00000 0.00000 0.00000 0.00000 2.77577 R32 2.70034 -0.00000 -0.00000 -0.00000 -0.00000 2.70034 R33 2.64985 0.00000 0.00000 0.00000 0.00000 2.64985 R34 2.64868 -0.00000 -0.00000 0.00000 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1.85758 0.00000 -0.00000 0.00000 0.00000 1.85758 A3 1.91396 0.00000 0.00000 -0.00000 0.00000 1.91396 A4 2.11036 -0.00000 -0.00000 0.00000 -0.00000 2.11036 A5 2.25826 0.00000 0.00000 0.00000 0.00000 2.25826 A6 1.78747 0.00000 0.00000 -0.00000 0.00000 1.78747 A7 1.78454 -0.00000 0.00000 0.00000 0.00000 1.78454 A8 1.96018 -0.00000 0.00000 0.00000 0.00000 1.96018 A9 2.01053 -0.00000 -0.00000 0.00000 -0.00000 2.01053 A10 2.12142 0.00000 0.00000 -0.00000 0.00000 2.12142 A11 2.15121 0.00000 0.00000 0.00000 0.00000 2.15121 A12 1.92827 -0.00000 -0.00000 0.00000 -0.00000 1.92827 A13 2.14580 0.00000 0.00000 -0.00000 0.00000 2.14580 A14 2.20906 0.00000 0.00000 0.00000 0.00000 2.20906 A15 1.96613 -0.00000 -0.00000 0.00000 -0.00000 1.96613 A16 1.90001 0.00000 0.00000 -0.00000 0.00000 1.90001 A17 1.85811 0.00000 -0.00000 -0.00000 -0.00000 1.85811 A18 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A19 1.91261 0.00000 -0.00000 -0.00000 -0.00000 1.91261 A20 1.89580 -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 0.000157 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.657879D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963926 7.975249 6.692543 2 9 0 -2.001263 10.812192 2.800643 3 9 0 2.380792 9.369812 -0.041609 4 8 0 1.081695 8.427957 4.472778 5 7 0 1.113058 11.199952 5.092890 6 7 0 2.115469 10.928009 5.952835 7 7 0 2.702492 12.609291 4.559576 8 7 0 -0.488442 7.381185 6.490047 9 7 0 3.763520 4.213857 11.973986 10 6 0 3.041948 11.797877 5.593183 11 6 0 1.480429 12.199212 4.271079 12 6 0 -0.110831 10.433499 5.113687 13 6 0 -0.055747 9.193710 4.181043 14 6 0 -1.351871 8.340592 4.376922 15 6 0 -1.362349 7.116074 3.454841 16 6 0 -1.474214 7.892842 5.806631 17 6 0 -2.183557 7.277753 8.049049 18 6 0 -0.863939 7.033002 7.768806 19 6 0 2.979740 4.694526 11.262888 20 6 0 0.123598 6.439556 8.679949 21 6 0 -0.114773 6.363648 10.059695 22 6 0 0.815693 5.790157 10.909668 23 6 0 2.015253 5.284740 10.389200 24 6 0 2.268877 5.362432 9.013680 25 6 0 1.328764 5.935266 8.172201 26 6 0 0.065414 9.648016 2.731832 27 6 0 1.181927 9.294128 1.974004 28 6 0 1.294467 9.726222 0.661787 29 6 0 0.328219 10.510800 0.052514 30 6 0 -0.790363 10.871018 0.796336 31 6 0 -0.900857 10.438654 2.107407 32 1 0 3.995468 11.851807 6.101324 33 1 0 0.834196 12.593223 3.499013 34 1 0 0.907116 7.988420 5.327387 35 1 0 -2.211777 8.973381 4.140053 36 1 0 -2.733598 7.070165 8.955707 37 1 0 -1.028477 6.771451 10.479523 38 1 0 0.624280 5.738267 11.976020 39 1 0 3.197557 4.971622 8.611796 40 1 0 1.519907 5.989499 7.106328 41 1 0 1.956954 8.682331 2.418512 42 1 0 0.450736 10.829925 -0.976326 43 1 0 -1.578965 11.482779 0.372258 44 1 0 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6.330186 9.522013 4.977404 5.915251 18 C 2.540889 6.344953 8.774482 4.073719 5.332215 19 C 8.184031 11.569175 12.247803 7.977887 9.158272 20 C 3.980067 7.628972 9.473483 4.750997 6.042135 21 C 4.696024 8.720219 10.830568 6.075076 7.040352 22 C 6.069950 9.945469 11.627292 6.961487 7.949164 23 C 6.759906 10.211333 11.208176 6.764273 7.990907 24 C 6.292592 9.302462 9.903024 5.605947 7.126370 25 C 4.977761 7.982927 8.964906 4.467693 6.102918 26 C 5.259494 2.373014 3.623582 2.356324 3.013414 27 C 6.418111 3.622230 2.346423 2.646539 3.655730 28 C 7.587478 4.076258 1.342347 4.031676 4.673271 29 C 7.833085 3.615181 2.350270 4.944157 5.147455 30 C 6.919184 2.342432 3.607214 4.794723 4.710795 31 C 5.598936 1.353145 4.065700 3.683530 3.680834 32 H 7.988141 6.923589 6.819318 4.781735 3.122521 33 H 6.778646 3.420472 5.031734 4.284730 2.135278 34 H 4.104728 4.776693 5.736382 0.976743 3.226661 35 H 2.842041 2.284636 6.223757 3.354870 4.113399 36 H 2.448293 7.240434 10.601747 6.041250 6.839098 37 H 4.419990 8.731500 11.360845 6.578588 7.294766 38 H 6.767159 10.808595 12.676626 7.983878 8.800363 39 H 7.118229 9.742150 9.741283 5.792633 7.451170 40 H 4.921298 7.361788 7.953656 3.615757 5.600740 41 H 6.556094 4.511077 2.589298 2.247397 3.768670 42 H 8.866828 4.503122 2.594367 5.988346 6.116451 43 H 7.359815 2.554423 4.507282 5.764140 5.441631 44 H 4.149885 2.310160 6.143988 3.358791 2.072647 45 H 3.491387 3.838472 6.765822 2.722264 2.042161 46 H 4.205789 4.649471 5.472878 2.618296 5.172281 47 H 3.463381 4.388215 6.570841 3.938014 5.954073 48 H 4.608660 3.470422 4.877696 3.354515 5.254031 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432709 6.421983 0.000000 9 N 9.167888 11.250892 7.627892 0.000000 10 C 1.320751 1.357191 5.724961 9.937437 0.000000 11 C 2.201712 1.320921 5.658061 11.327540 2.085035 12 C 2.430045 3.599430 3.369507 10.037841 3.468639 13 C 3.295636 4.406514 2.967148 10.005783 4.286203 14 C 4.604419 5.890077 2.476140 10.045524 5.721691 15 C 5.732891 6.922341 3.169617 10.357279 6.774188 16 C 4.703130 6.422220 1.304069 8.888479 5.974159 17 C 6.016652 8.029645 2.305341 7.756308 7.332714 18 C 5.229312 7.356194 1.377481 6.858899 6.534013 19 C 8.234072 10.375682 6.482780 1.162331 9.088840 20 C 5.617019 7.854540 2.461083 5.390125 6.837871 21 C 6.532508 8.786145 3.730603 4.829831 7.710088 22 C 7.256523 9.507064 4.874956 3.508159 8.325498 23 C 7.178988 9.386472 5.085958 2.591288 8.153333 24 C 6.353578 8.517278 4.248164 3.509500 7.328873 25 C 5.520142 7.712380 2.867501 4.831652 6.629972 26 C 4.026905 4.366232 4.423738 11.341229 4.654996 27 C 4.401381 4.470750 5.181132 11.509710 4.777749 28 C 5.487578 5.048503 6.530434 12.823736 5.627087 29 C 6.179167 5.509487 7.204391 13.913097 6.302373 30 C 5.919171 5.420664 6.684940 13.783885 6.209301 31 C 4.911721 4.869181 5.359639 12.563992 5.435424 32 H 2.099964 2.150013 6.343738 9.637439 1.081812 33 H 3.230455 2.148390 6.153129 12.272729 3.145201 34 H 3.239210 5.016508 1.915227 8.159880 4.374941 35 H 5.082500 6.127470 3.320759 10.942017 6.139299 36 H 6.885757 8.919582 3.349169 7.712396 8.186254 37 H 6.903063 9.112973 4.071772 5.633643 8.106148 38 H 8.089241 10.321511 5.833801 3.489793 9.127135 39 H 6.612075 8.660229 4.888191 3.492684 7.465520 40 H 5.106283 7.190696 2.519932 5.646308 6.192211 41 H 4.190421 4.534423 4.924463 10.702244 4.578468 42 H 7.127006 6.235604 8.277837 14.915008 7.128096 43 H 6.715612 6.093729 7.445781 14.696240 6.979268 44 H 3.257739 3.958141 4.082531 10.968944 4.115929 45 H 2.515377 4.185040 2.759199 9.212360 3.745353 46 H 5.631216 6.950421 2.986330 9.629681 6.655985 47 H 6.631676 7.912923 3.468294 10.537644 7.735495 48 H 6.078912 6.931771 4.176431 11.319062 6.977640 11 12 13 14 15 11 C 0.000000 12 C 2.521871 0.000000 13 C 3.376534 1.552397 0.000000 14 C 4.787700 2.542295 1.564006 0.000000 15 C 5.880980 3.914509 2.559521 1.532902 0.000000 16 C 5.443588 2.965455 2.519293 1.503169 2.479273 17 C 7.205457 4.782393 4.812476 3.912269 4.669825 18 C 6.664824 4.379522 4.265427 3.667799 4.343455 19 C 10.365985 8.961034 8.922408 8.914774 9.256524 20 C 7.379211 5.359549 5.278037 4.930212 5.474255 21 C 8.372965 6.405209 6.524667 6.142689 6.763629 22 C 9.251417 7.484148 7.590650 7.340288 7.878856 23 C 9.248101 7.672092 7.623011 7.538120 7.927629 24 C 8.357958 6.825590 6.590671 6.593844 6.867442 25 C 7.380974 5.626815 5.335135 5.232164 5.557866 26 C 3.298507 2.514215 1.523577 2.534635 2.995326 27 C 3.715530 3.581480 2.532380 3.619859 3.661986 28 C 4.379183 4.721706 3.806811 4.767106 4.655394 29 C 4.687708 5.080768 4.350507 5.121816 5.094900 30 C 4.358260 4.392346 3.848281 4.420287 4.636208 31 C 3.667637 3.108357 2.562043 3.123455 3.614982 32 H 3.129842 4.455190 5.212035 6.625423 7.624779 33 H 1.081178 2.857386 3.579645 4.861531 5.901350 34 H 4.378954 2.657122 1.921961 2.475971 3.068858 35 H 4.904645 2.737496 2.167646 1.093602 2.154213 36 H 8.124708 5.740387 5.871774 4.948578 5.669387 37 H 8.619743 6.560859 6.817946 6.309400 7.041050 38 H 10.091725 8.347288 8.553606 8.271854 8.857513 39 H 8.603977 7.281093 6.931204 7.069754 7.210104 40 H 6.826473 5.136056 4.615945 4.606996 4.786432 41 H 4.003439 3.821818 2.723782 3.860113 3.813779 42 H 5.520006 6.128683 5.434352 6.172797 6.059308 43 H 5.007392 5.073219 4.697539 5.095315 5.349519 44 H 2.723472 1.091316 2.188170 2.813055 4.223483 45 H 3.300829 1.091453 2.176489 2.731042 4.174185 46 H 6.060762 4.218440 2.781335 2.167862 1.092443 47 H 6.834321 4.708120 3.511275 2.170683 1.092973 48 H 5.862037 4.237242 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735481 6.607682 5.696573 0.000000 20 C 3.594579 2.534477 1.468873 4.227795 0.000000 21 C 4.719647 3.026244 2.501491 3.716134 1.402242 22 C 5.975445 4.403588 3.772379 2.451177 2.423296 23 C 6.322856 5.203692 4.267626 1.428957 2.798839 24 C 5.540656 4.941976 3.762320 2.451604 2.423591 25 C 4.157488 3.762158 2.485095 3.717191 1.401621 26 C 3.860761 6.240898 5.750922 10.286364 6.758527 27 C 4.869057 7.231765 6.548129 10.520068 7.364668 28 C 6.123421 8.524276 7.900751 11.855017 8.744370 29 C 6.573608 8.983662 8.547366 12.904731 9.541987 30 C 5.868580 8.213062 7.959341 12.724442 9.089803 31 C 4.527047 6.851257 6.606910 11.483765 7.761481 32 H 6.758526 7.930697 7.043807 8.882574 7.136746 33 H 5.722537 7.619966 7.213241 11.281424 8.075559 34 H 2.430955 4.179085 3.163856 7.097583 3.775255 35 H 2.118737 4.261009 4.330079 9.797715 5.699552 36 H 3.489918 1.080586 2.214890 6.603709 2.938925 37 H 4.826191 2.738203 2.728272 4.581820 2.162382 38 H 6.863471 5.067057 4.646696 2.673227 3.406842 39 H 6.182873 5.881438 4.632027 2.674418 3.407154 40 H 3.778450 4.032860 2.685237 4.591847 2.151398 41 H 4.886262 7.128788 6.269240 9.755597 6.899045 42 H 7.638088 10.050612 9.624049 13.922548 10.612539 43 H 6.513910 8.773875 8.661449 13.618663 9.866638 44 H 3.379843 5.135999 5.003901 9.876009 6.124084 45 H 2.551909 3.918832 3.530730 8.121786 4.475405 46 H 2.763979 4.793456 4.183915 8.566035 5.079267 47 H 2.689684 4.480808 4.392784 9.428151 5.578142 48 H 3.434282 5.703985 5.399763 10.234437 6.521947 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426821 1.400862 0.000000 25 C 2.414528 2.788911 2.410298 1.385655 0.000000 26 C 8.032254 9.073202 9.026369 7.917265 6.706577 27 C 8.697560 9.605105 9.358694 8.136138 7.051323 28 C 10.080353 10.988216 10.717688 9.473449 8.413015 29 C 10.841530 11.849046 11.704907 10.515433 9.373682 30 C 10.323886 11.431275 11.449935 10.355105 9.124457 31 C 8.970088 10.101231 10.181091 9.138482 7.876131 32 H 7.917239 8.365091 8.089098 7.319489 6.812144 33 H 9.096740 10.059814 10.113530 9.206204 8.149336 34 H 5.106748 6.000215 5.844639 4.726411 3.533581 35 H 6.800756 8.070079 8.397957 7.541051 6.166343 36 H 2.928515 4.248983 5.272023 5.286253 4.290066 37 H 1.085087 2.132821 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158353 3.409018 3.873519 39 H 3.873716 3.409324 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394009 2.142933 1.084233 41 H 8.249607 9.042504 8.664808 7.390214 6.406709 42 H 11.918942 12.915468 12.742526 11.532534 10.412692 43 H 11.054220 12.213817 12.315568 11.266708 10.003444 44 H 7.090874 8.248166 8.557977 7.779321 6.543227 45 H 5.418976 6.518626 6.814167 6.092887 4.902396 46 H 6.434515 7.421072 7.300052 6.144438 4.914849 47 H 6.773545 7.929195 8.084591 7.121579 5.810543 48 H 7.826554 8.928637 8.928148 7.816272 6.534870 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395957 2.380279 2.723385 2.395500 1.384939 32 H 5.626322 5.611818 6.434445 7.199661 7.211728 33 H 3.139083 3.651109 4.059729 4.058431 3.593000 34 H 3.193686 3.609096 4.993778 5.875526 5.632160 35 H 2.761126 4.038797 4.995883 5.052050 4.099011 36 H 7.294957 8.307919 9.595261 10.023947 9.208581 37 H 8.336542 9.142956 10.512595 11.160012 10.517949 38 H 10.052536 10.629932 12.015190 12.846584 12.382717 39 H 8.139592 8.173562 9.456776 10.591360 10.572975 40 H 5.885279 6.113555 7.452921 8.462776 8.305575 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910986 3.405548 2.147896 1.084142 2.164335 43 H 3.411440 3.870182 3.380227 2.164331 1.084430 44 H 2.738362 3.986807 4.924685 4.980568 4.046574 45 H 3.459716 4.486824 5.711446 6.134234 5.429872 46 H 3.321293 3.651948 4.734082 5.439961 5.222889 47 H 4.004647 4.723698 5.636632 5.958199 5.404404 48 H 2.663039 3.187349 3.924801 4.234175 3.847353 31 32 33 34 35 31 C 0.000000 32 H 6.474749 0.000000 33 H 3.096634 4.161173 0.000000 34 H 4.431781 5.006261 4.955046 0.000000 35 H 2.827930 7.117712 4.774112 3.479570 0.000000 36 H 7.848876 8.734525 8.544520 5.221369 5.204329 37 H 9.140951 8.379658 9.278475 5.636669 6.814512 38 H 11.036720 9.124272 10.903858 7.024778 8.939327 39 H 9.433585 7.367230 9.477069 5.013435 8.079075 40 H 7.116480 6.442445 7.555931 2.745147 5.623860 41 H 3.368759 5.269177 4.209886 3.169421 4.519594 42 H 3.389588 7.981384 4.825445 6.929591 6.059131 43 H 2.135596 8.002042 4.102808 6.553201 4.570975 44 H 2.802976 5.152988 2.684246 3.639718 2.561261 45 H 4.102920 4.594121 3.789915 2.552694 3.023434 46 H 4.246935 7.399139 6.235498 2.645292 3.062039 47 H 4.425974 8.583119 6.822662 3.878723 2.513590 48 H 3.064513 7.871970 5.722026 3.742020 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306227 0.000000 38 H 4.708672 2.457352 0.000000 39 H 6.300854 4.958543 4.304358 0.000000 40 H 4.762388 4.299320 4.957738 2.473261 0.000000 41 H 8.205807 8.805916 10.089078 7.325656 5.423834 42 H 11.086976 12.243192 13.918274 11.567058 9.481674 43 H 9.720078 11.164965 13.133963 11.536911 9.226420 44 H 6.026931 7.105330 9.057741 8.292714 6.097779 45 H 4.824237 5.524341 7.339437 6.662757 4.587140 46 H 5.804911 6.869975 8.446131 6.371976 4.036499 47 H 5.371504 6.958560 8.857935 7.541261 5.154894 48 H 6.700666 8.106388 9.918049 8.081848 5.697030 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953018 2.522812 0.000000 44 H 4.472758 5.980393 4.525142 0.000000 45 H 4.562842 7.193157 6.080593 1.772827 0.000000 46 H 3.490853 6.395500 6.058335 4.762407 4.401566 47 H 4.892012 6.872574 5.984579 4.908075 4.821358 48 H 3.550089 5.131428 4.545189 4.413758 4.734833 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305669 0.0724291 0.0656209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9871392063 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89954.chk" B after Tr= -0.000008 0.000002 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= -0.000037 -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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1471. Iteration 1 A*A^-1 deviation from orthogonality is 3.44D-15 for 1363 733. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2936. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2207 1156. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 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 0.000000066 0.000000005 -0.000000033 2 9 0.000000203 0.000000706 0.000000438 3 9 0.000000102 0.000000845 0.000000182 4 8 0.000000028 0.000000135 -0.000000099 5 7 0.000000153 0.000000006 0.000000420 6 7 0.000000275 -0.000000357 0.000000507 7 7 0.000000316 -0.000000148 0.000000879 8 7 0.000000212 -0.000000141 -0.000000142 9 7 -0.000000443 -0.000001493 -0.000000794 10 6 0.000000335 -0.000000109 0.000000501 11 6 0.000000393 0.000000240 0.000000718 12 6 0.000000121 0.000000096 0.000000355 13 6 0.000000113 0.000000262 0.000000172 14 6 0.000000058 0.000000334 -0.000000143 15 6 -0.000000083 0.000000519 -0.000000269 16 6 -0.000000396 0.000000236 -0.000000246 17 6 -0.000000094 -0.000000312 -0.000000374 18 6 -0.000000417 -0.000000335 -0.000000006 19 6 -0.000000160 -0.000001438 -0.000000507 20 6 -0.000000184 -0.000000599 -0.000000364 21 6 -0.000000212 -0.000000715 -0.000000482 22 6 -0.000000456 -0.000000983 -0.000000473 23 6 -0.000000385 -0.000001023 -0.000000616 24 6 -0.000000241 -0.000000821 -0.000000739 25 6 -0.000000364 -0.000000627 -0.000000501 26 6 0.000000082 0.000000536 0.000000234 27 6 0.000000147 0.000000580 0.000000101 28 6 0.000000103 0.000000837 0.000000219 29 6 0.000000225 0.000000991 0.000000403 30 6 0.000000280 0.000000965 0.000000382 31 6 0.000000166 0.000000729 0.000000314 32 1 0.000000262 -0.000000459 0.000000652 33 1 0.000000349 0.000000302 0.000000774 34 1 -0.000000089 -0.000000053 -0.000000006 35 1 0.000000022 0.000000468 0.000000055 36 1 -0.000000094 -0.000000396 -0.000000396 37 1 -0.000000144 -0.000000828 -0.000000343 38 1 -0.000000270 -0.000001244 -0.000000482 39 1 -0.000000289 -0.000000858 -0.000000642 40 1 -0.000000214 -0.000000414 -0.000000474 41 1 0.000000033 0.000000418 0.000000047 42 1 0.000000240 0.000001185 0.000000443 43 1 0.000000293 0.000001110 0.000000543 44 1 0.000000206 0.000000211 0.000000441 45 1 0.000000135 -0.000000057 0.000000319 46 1 -0.000000141 0.000000402 -0.000000380 47 1 -0.000000173 0.000000560 -0.000000379 48 1 -0.000000072 0.000000731 -0.000000211 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001493 RMS 0.000000484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000284 RMS 0.000000044 Search for a local minimum. Step number 216 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 216 DE= -2.27D-12 DEPred=-1.66D-11 R= 1.37D-01 Trust test= 1.37D-01 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00208 0.00314 0.00342 0.00420 0.00693 Eigenvalues --- 0.00849 0.00956 0.01331 0.01483 0.01655 Eigenvalues --- 0.01805 0.01915 0.02037 0.02072 0.02078 Eigenvalues --- 0.02139 0.02150 0.02169 0.02184 0.02194 Eigenvalues --- 0.02203 0.02211 0.02219 0.02236 0.02242 Eigenvalues --- 0.02261 0.02269 0.02286 0.02295 0.02405 Eigenvalues --- 0.02449 0.02500 0.03199 0.04546 0.04780 Eigenvalues --- 0.04888 0.05064 0.05448 0.05546 0.05598 Eigenvalues --- 0.05845 0.05929 0.06537 0.06701 0.07449 Eigenvalues --- 0.07472 0.08510 0.08659 0.09840 0.12720 Eigenvalues --- 0.14921 0.15364 0.15819 0.15903 0.15961 Eigenvalues --- 0.15993 0.16001 0.16002 0.16010 0.16019 Eigenvalues --- 0.16028 0.16098 0.16137 0.16943 0.18126 Eigenvalues --- 0.19091 0.19489 0.20764 0.21668 0.22109 Eigenvalues --- 0.22191 0.22859 0.23070 0.23505 0.23795 Eigenvalues --- 0.24234 0.24562 0.24804 0.24900 0.25010 Eigenvalues --- 0.25114 0.25378 0.25755 0.26233 0.26706 Eigenvalues --- 0.27493 0.28591 0.29548 0.29970 0.30756 Eigenvalues --- 0.32719 0.33564 0.34462 0.34500 0.34552 Eigenvalues --- 0.34685 0.34731 0.34786 0.35066 0.35349 Eigenvalues --- 0.35419 0.35446 0.35482 0.35496 0.35556 Eigenvalues --- 0.35679 0.35915 0.35996 0.36440 0.37006 Eigenvalues --- 0.39749 0.40964 0.41539 0.42242 0.42531 Eigenvalues --- 0.42975 0.44035 0.45490 0.45689 0.46795 Eigenvalues --- 0.46915 0.46964 0.47452 0.47718 0.47839 Eigenvalues --- 0.48076 0.48761 0.49269 0.51544 0.51823 Eigenvalues --- 0.52971 0.54203 0.54352 0.56791 0.59576 Eigenvalues --- 0.62415 0.68012 1.26607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 216 215 214 213 212 211 210 209 208 207 RFO step: Lambda=-2.41370269D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08477192D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002010 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 -0.00000 0.00000 0.00000 0.00000 3.27903 R2 3.23777 -0.00000 0.00000 -0.00000 -0.00000 3.23777 R3 2.55707 0.00000 0.00000 0.00000 0.00000 2.55707 R4 2.53667 -0.00000 0.00000 0.00000 0.00000 2.53667 R5 2.64916 -0.00000 0.00000 -0.00000 -0.00000 2.64916 R6 1.84578 0.00000 0.00000 0.00000 0.00000 1.84578 R7 2.54818 0.00000 0.00000 0.00000 0.00000 2.54818 R8 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R9 2.72919 0.00000 0.00000 -0.00000 -0.00000 2.72919 R10 2.49586 0.00000 0.00000 0.00000 0.00000 2.49586 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49618 -0.00000 0.00000 -0.00000 -0.00000 2.49618 R13 2.46433 0.00000 0.00000 0.00000 0.00000 2.46433 R14 2.60306 0.00000 0.00000 0.00000 0.00000 2.60306 R15 2.19649 -0.00000 0.00000 -0.00000 -0.00000 2.19649 R16 2.04433 -0.00000 0.00000 -0.00000 -0.00000 2.04433 R17 2.04313 -0.00000 0.00000 0.00000 0.00000 2.04313 R18 2.93360 -0.00000 0.00000 -0.00000 -0.00000 2.93360 R19 2.06229 0.00000 0.00000 0.00000 0.00000 2.06229 R20 2.06255 0.00000 0.00000 0.00000 0.00000 2.06255 R21 2.95554 -0.00000 0.00000 0.00000 0.00000 2.95554 R22 2.87914 0.00000 0.00000 0.00000 0.00000 2.87914 R23 2.89676 -0.00000 0.00000 -0.00000 -0.00000 2.89676 R24 2.84058 0.00000 0.00000 0.00000 0.00000 2.84058 R25 2.06661 0.00000 0.00000 0.00000 0.00000 2.06661 R26 2.06442 0.00000 0.00000 0.00000 0.00000 2.06442 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06500 -0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59094 -0.00000 0.00000 -0.00000 -0.00000 2.59094 R30 2.04201 -0.00000 0.00000 -0.00000 -0.00000 2.04201 R31 2.77577 -0.00000 0.00000 -0.00000 -0.00000 2.77577 R32 2.70034 0.00000 0.00000 0.00000 0.00000 2.70034 R33 2.64985 -0.00000 0.00000 -0.00000 -0.00000 2.64985 R34 2.64868 0.00000 0.00000 -0.00000 -0.00000 2.64868 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05052 -0.00000 0.00000 0.00000 0.00000 2.05052 R37 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64725 0.00000 0.00000 0.00000 0.00000 2.64725 R40 2.61851 0.00000 0.00000 0.00000 0.00000 2.61851 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 2.63625 0.00000 0.00000 0.00000 0.00000 2.63625 R44 2.63798 0.00000 0.00000 0.00000 0.00000 2.63798 R45 2.61936 -0.00000 0.00000 -0.00000 -0.00000 2.61936 R46 2.04628 0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61876 -0.00000 0.00000 -0.00000 -0.00000 2.61876 R48 2.62818 -0.00000 0.00000 -0.00000 -0.00000 2.62818 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61715 0.00000 0.00000 -0.00000 -0.00000 2.61715 R51 2.04927 -0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56465 0.00000 0.00000 0.00000 0.00000 1.56465 A2 1.85758 -0.00000 0.00000 -0.00000 -0.00000 1.85758 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.11036 0.00000 0.00000 0.00000 0.00000 2.11036 A5 2.25826 0.00000 0.00000 -0.00000 -0.00000 2.25826 A6 1.78747 -0.00000 0.00000 -0.00000 -0.00000 1.78747 A7 1.78454 0.00000 0.00000 0.00000 0.00000 1.78454 A8 1.96018 -0.00000 0.00000 -0.00000 -0.00000 1.96018 A9 2.01053 0.00000 0.00000 0.00000 0.00000 2.01053 A10 2.12142 -0.00000 0.00000 -0.00000 -0.00000 2.12142 A11 2.15121 0.00000 0.00000 0.00000 0.00000 2.15121 A12 1.92827 0.00000 0.00000 0.00000 0.00000 1.92827 A13 2.14580 -0.00000 0.00000 -0.00000 -0.00000 2.14580 A14 2.20906 0.00000 0.00000 0.00000 0.00000 2.20906 A15 1.96613 -0.00000 0.00000 0.00000 0.00000 1.96613 A16 1.90001 0.00000 0.00000 -0.00000 -0.00000 1.90001 A17 1.85811 0.00000 0.00000 0.00000 0.00000 1.85811 A18 1.92877 0.00000 0.00000 -0.00000 -0.00000 1.92877 A19 1.91261 -0.00000 0.00000 0.00000 0.00000 1.91261 A20 1.89580 -0.00000 0.00000 -0.00000 -0.00000 1.89580 A21 1.91772 -0.00000 0.00000 0.00000 0.00000 1.91772 A22 1.92664 -0.00000 0.00000 -0.00000 -0.00000 1.92664 A23 1.87161 0.00000 0.00000 0.00000 0.00000 1.87161 A24 1.90814 0.00000 0.00000 0.00000 0.00000 1.90814 A25 1.91361 0.00000 0.00000 -0.00000 -0.00000 1.91361 A26 1.92589 -0.00000 0.00000 -0.00000 -0.00000 1.92589 A27 1.94557 -0.00000 0.00000 -0.00000 -0.00000 1.94557 A28 1.92735 0.00000 0.00000 0.00000 0.00000 1.92735 A29 1.88481 0.00000 0.00000 0.00000 0.00000 1.88481 A30 1.91094 0.00000 0.00000 -0.00000 -0.00000 1.91094 A31 1.90346 0.00000 0.00000 0.00000 0.00000 1.90346 A32 1.89059 -0.00000 0.00000 0.00000 0.00000 1.89059 A33 1.92333 0.00000 0.00000 -0.00000 -0.00000 1.92333 A34 1.92668 -0.00000 0.00000 0.00000 0.00000 1.92668 A35 1.93064 -0.00000 0.00000 -0.00000 -0.00000 1.93064 A36 1.89681 0.00000 0.00000 0.00000 0.00000 1.89681 A37 1.89567 0.00000 0.00000 -0.00000 -0.00000 1.89567 A38 1.88984 0.00000 0.00000 0.00000 0.00000 1.88984 A39 1.98237 -0.00000 0.00000 -0.00000 -0.00000 1.98237 A40 2.14282 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 0.00014 D104 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D105 -0.01260 0.00000 0.00000 0.00000 0.00000 -0.01260 D106 3.12606 -0.00000 0.00000 0.00000 0.00000 3.12606 D107 -3.13848 0.00000 0.00000 0.00000 0.00000 -3.13848 D108 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D109 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D110 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D111 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D112 -3.14090 -0.00000 0.00000 -0.00000 -0.00000 -3.14090 D113 -3.14117 -0.00000 0.00000 -0.00000 -0.00000 -3.14117 D114 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D115 0.00026 -0.00000 0.00000 -0.00000 -0.00000 0.00026 D116 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D117 0.00007 -0.00000 0.00000 -0.00000 -0.00000 0.00007 D118 -3.14079 -0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D120 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D121 3.13842 -0.00000 0.00000 -0.00000 -0.00000 3.13842 D122 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D123 -0.00389 -0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14058 0.00000 0.00000 0.00000 0.00000 3.14058 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=-1.186881D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963931 7.975226 6.692532 2 9 0 -2.001260 10.812195 2.800649 3 9 0 2.380794 9.369821 -0.041608 4 8 0 1.081696 8.427950 4.472776 5 7 0 1.113058 11.199949 5.092893 6 7 0 2.115480 10.927995 5.952821 7 7 0 2.702480 12.609301 4.559581 8 7 0 -0.488442 7.381183 6.490045 9 7 0 3.763521 4.213874 11.973994 10 6 0 3.041952 11.797872 5.593171 11 6 0 1.480416 12.199222 4.271092 12 6 0 -0.110829 10.433492 5.113692 13 6 0 -0.055745 9.193706 4.181044 14 6 0 -1.351870 8.340588 4.376918 15 6 0 -1.362346 7.116072 3.454834 16 6 0 -1.474215 7.892834 5.806626 17 6 0 -2.183563 7.277731 8.049039 18 6 0 -0.863942 7.032993 7.768801 19 6 0 2.979740 4.694538 11.262894 20 6 0 0.123597 6.439554 8.679947 21 6 0 -0.114761 6.363681 10.059697 22 6 0 0.815705 5.790194 10.909673 23 6 0 2.015252 5.284747 10.389203 24 6 0 2.268863 5.362406 9.013679 25 6 0 1.328750 5.935235 8.172197 26 6 0 0.065416 9.648017 2.731834 27 6 0 1.181929 9.294132 1.974005 28 6 0 1.294469 9.726229 0.661790 29 6 0 0.328222 10.510810 0.052519 30 6 0 -0.790359 10.871027 0.796343 31 6 0 -0.900854 10.438659 2.107412 32 1 0 3.995478 11.851798 6.101302 33 1 0 0.834172 12.593242 3.499040 34 1 0 0.907117 7.988415 5.327386 35 1 0 -2.211776 8.973377 4.140050 36 1 0 -2.733605 7.070133 8.955693 37 1 0 -1.028454 6.771509 10.479525 38 1 0 0.624303 5.738331 11.976028 39 1 0 3.197533 4.971573 8.611794 40 1 0 1.519882 5.989442 7.106321 41 1 0 1.956955 8.682332 2.418511 42 1 0 0.450739 10.829940 -0.976319 43 1 0 -1.578961 11.482790 0.372267 44 1 0 -0.940225 11.085488 4.834452 45 1 0 -0.254942 10.108829 6.145726 46 1 0 -0.479316 6.499202 3.636937 47 1 0 -2.254896 6.511463 3.634818 48 1 0 -1.362585 7.423911 2.406340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911403 0.000000 3 F 8.709743 5.418604 0.000000 4 O 4.636742 4.240902 4.791079 0.000000 5 N 5.438707 3.886350 5.596393 2.840687 0.000000 6 N 5.921693 5.186246 6.199313 3.083743 1.348438 7 N 7.624458 5.333723 5.636368 4.485328 2.190196 8 N 2.553808 5.260428 7.406057 2.762323 4.370333 9 N 9.343459 12.685456 13.148020 9.012153 10.157744 10 C 7.203600 5.848395 6.171167 4.056385 2.080486 11 C 6.592248 4.025930 5.235988 3.797649 1.344937 12 C 4.083627 3.011198 5.823804 2.419728 1.444226 13 C 4.031106 2.882711 4.878374 1.401878 2.494510 14 C 2.845049 3.002527 5.874987 2.437019 3.842451 15 C 3.712938 3.807557 5.596033 2.954754 5.048654 16 C 1.735187 4.223309 7.158521 2.932266 4.259155 17 C 1.713355 6.330187 9.522014 4.977406 5.915260 18 C 2.540888 6.344950 8.774484 4.073720 5.332216 19 C 8.184030 11.569169 12.247807 7.977885 9.158263 20 C 3.980067 7.628967 9.473485 4.750996 6.042131 21 C 4.696024 8.720202 10.830560 6.075064 7.040325 22 C 6.069950 9.945454 11.627286 6.961477 7.949138 23 C 6.759905 10.211327 11.208179 6.764271 7.990899 24 C 6.292590 9.302467 9.903036 5.605955 7.126384 25 C 4.977759 7.982933 8.964918 4.467704 6.102937 26 C 5.259497 2.373014 3.623582 2.356324 3.013411 27 C 6.418113 3.622230 2.346423 2.646540 3.655728 28 C 7.587480 4.076258 1.342347 4.031676 4.673268 29 C 7.833086 3.615181 2.350270 4.944158 5.147450 30 C 6.919186 2.342432 3.607214 4.794724 4.710789 31 C 5.598939 1.353145 4.065700 3.683530 3.680829 32 H 7.988163 6.923579 6.819293 4.781731 3.122521 33 H 6.778647 3.420461 5.031767 4.284750 2.135278 34 H 4.104731 4.776693 5.736384 0.976744 3.226662 35 H 2.842044 2.284636 6.223755 3.354869 4.113399 36 H 2.448293 7.240437 10.601748 6.041253 6.839110 37 H 4.419991 8.731473 11.360828 6.578568 7.294721 38 H 6.767160 10.808573 12.676614 7.983862 8.800324 39 H 7.118226 9.742162 9.741305 5.792650 7.451199 40 H 4.921294 7.361806 7.953679 3.615783 5.600784 41 H 6.556095 4.511077 2.589298 2.247397 3.768670 42 H 8.866829 4.503122 2.594367 5.988346 6.116446 43 H 7.359817 2.554423 4.507282 5.764140 5.441625 44 H 4.149890 2.310160 6.143991 3.358791 2.072646 45 H 3.491402 3.838475 6.765821 2.722263 2.042161 46 H 4.205784 4.649473 5.472877 2.618293 5.172280 47 H 3.463373 4.388218 6.570840 3.938012 5.954074 48 H 4.608655 3.470425 4.877694 3.354513 5.254030 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432708 6.421985 0.000000 9 N 9.167878 11.250890 7.627892 0.000000 10 C 1.320751 1.357191 5.724963 9.937434 0.000000 11 C 2.201712 1.320921 5.658060 11.327535 2.085035 12 C 2.430046 3.599429 3.369500 10.037828 3.468639 13 C 3.295630 4.406517 2.967145 10.005778 4.286200 14 C 4.604418 5.890079 2.476140 10.045524 5.721691 15 C 5.732885 6.922344 3.169621 10.357285 6.774184 16 C 4.703136 6.422224 1.304069 8.888479 5.974165 17 C 6.016671 8.029656 2.305341 7.756307 7.332732 18 C 5.229319 7.356199 1.377481 6.858899 6.534022 19 C 8.234064 10.375681 6.482780 1.162331 9.088838 20 C 5.617021 7.854542 2.461083 5.390125 6.837876 21 C 6.532486 8.786120 3.730598 4.829832 7.710066 22 C 7.256500 9.507040 4.874952 3.508159 8.325476 23 C 7.178982 9.386472 5.085957 2.591289 8.153332 24 C 6.353594 8.517306 4.248167 3.509501 7.328899 25 C 5.520166 7.712411 2.867505 4.831652 6.630003 26 C 4.026893 4.366230 4.423736 11.341227 4.654986 27 C 4.401364 4.470752 5.181132 11.509710 4.777737 28 C 5.487560 5.048502 6.530434 12.823738 5.627070 29 C 6.179150 5.509480 7.204390 13.913097 6.302355 30 C 5.919157 5.420654 6.684939 13.783882 6.209285 31 C 4.911710 4.869172 5.359637 12.563988 5.435412 32 H 2.099964 2.150013 6.343741 9.637438 1.081812 33 H 3.230455 2.148390 6.153127 12.272724 3.145201 34 H 3.239204 5.016517 1.915226 8.159878 4.374943 35 H 5.082501 6.127468 3.320759 10.942017 6.139298 36 H 6.885780 8.919597 3.349169 7.712393 8.186277 37 H 6.903024 9.112926 4.071764 5.633645 8.106107 38 H 8.089206 10.321470 5.833796 3.489794 9.127098 39 H 6.612106 8.660277 4.888196 3.492684 7.465564 40 H 5.106330 7.190755 2.519941 5.646309 6.192268 41 H 4.190404 4.534432 4.924464 10.702246 4.578458 42 H 7.126988 6.235596 8.277836 14.915008 7.128077 43 H 6.715600 6.093715 7.445779 14.696236 6.979252 44 H 3.257742 3.958138 4.082520 10.968928 4.115929 45 H 2.515382 4.185040 2.759190 9.212343 3.745356 46 H 5.631208 6.950425 2.986335 9.629689 6.655981 47 H 6.631673 7.912925 3.468298 10.537652 7.735494 48 H 6.078904 6.931772 4.176434 11.319068 6.977633 11 12 13 14 15 11 C 0.000000 12 C 2.521871 0.000000 13 C 3.376540 1.552397 0.000000 14 C 4.787702 2.542295 1.564006 0.000000 15 C 5.880985 3.914509 2.559521 1.532902 0.000000 16 C 5.443591 2.965455 2.519293 1.503169 2.479273 17 C 7.205462 4.782396 4.812478 3.912269 4.669823 18 C 6.664825 4.379518 4.265426 3.667799 4.343457 19 C 10.365980 8.961021 8.922403 8.914774 9.256529 20 C 7.379209 5.359540 5.278034 4.930212 5.474258 21 C 8.372937 6.405181 6.524652 6.142685 6.763636 22 C 9.251391 7.484122 7.590637 7.340285 7.878863 23 C 9.248096 7.672080 7.623006 7.538119 7.927634 24 C 8.357980 6.825595 6.590677 6.593848 6.867443 25 C 7.380999 5.626824 5.335144 5.232168 5.557866 26 C 3.298512 2.514215 1.523578 2.534634 2.995326 27 C 3.715542 3.581480 2.532380 3.619858 3.661985 28 C 4.379193 4.721707 3.806811 4.767105 4.655393 29 C 4.687711 5.080769 4.350507 5.121816 5.094901 30 C 4.358257 4.392346 3.848281 4.420287 4.636209 31 C 3.667634 3.108357 2.562043 3.123455 3.614983 32 H 3.129842 4.455190 5.212030 6.625422 7.624773 33 H 1.081178 2.857385 3.579655 4.861534 5.901359 34 H 4.378964 2.657119 1.921960 2.475972 3.068859 35 H 4.904643 2.737497 2.167646 1.093602 2.154213 36 H 8.124716 5.740393 5.871777 4.948579 5.669384 37 H 8.619694 6.560817 6.817922 6.309391 7.041057 38 H 10.091683 8.347252 8.553587 8.271848 8.857522 39 H 8.604016 7.281109 6.931218 7.069760 7.210105 40 H 6.826525 5.136085 4.615967 4.607004 4.786427 41 H 4.003456 3.821818 2.723782 3.860113 3.813777 42 H 5.520008 6.128684 5.434352 6.172797 6.059308 43 H 5.007384 5.073219 4.697540 5.095315 5.349521 44 H 2.723467 1.091316 2.188169 2.813052 4.223481 45 H 3.300827 1.091453 2.176489 2.731045 4.174187 46 H 6.060770 4.218439 2.781334 2.167862 1.092443 47 H 6.834325 4.708121 3.511275 2.170684 1.092973 48 H 5.862042 4.237242 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735482 6.607681 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719644 3.026247 2.501490 3.716135 1.402241 22 C 5.975443 4.403590 3.772378 2.451178 2.423296 23 C 6.322856 5.203691 4.267625 1.428958 2.798838 24 C 5.540658 4.941973 3.762319 2.451604 2.423591 25 C 4.157491 3.762154 2.485095 3.717191 1.401621 26 C 3.860761 6.240900 5.750921 10.286361 6.758525 27 C 4.869058 7.231766 6.548130 10.520069 7.364668 28 C 6.123421 8.524277 7.900751 11.855019 8.744371 29 C 6.573608 8.983662 8.547366 12.904731 9.541986 30 C 5.868580 8.213062 7.959340 12.724440 9.089801 31 C 4.527046 6.851258 6.606909 11.483762 7.761479 32 H 6.758533 7.930719 7.043819 8.882575 7.136754 33 H 5.722538 7.619965 7.213239 11.281419 8.075555 34 H 2.430957 4.179087 3.163856 7.097580 3.775253 35 H 2.118737 4.261010 4.330079 9.797715 5.699552 36 H 3.489918 1.080586 2.214889 6.603707 2.938923 37 H 4.826184 2.738211 2.728270 4.581822 2.162382 38 H 6.863468 5.067061 4.646696 2.673227 3.406842 39 H 6.182877 5.881433 4.632027 2.674418 3.407154 40 H 3.778455 4.032853 2.685236 4.591848 2.151398 41 H 4.886262 7.128789 6.269241 9.755599 6.899046 42 H 7.638088 10.050613 9.624049 13.922548 10.612539 43 H 6.513909 8.773876 8.661447 13.618660 9.866635 44 H 3.379839 5.135998 5.003893 9.875993 6.124072 45 H 2.551911 3.918838 3.530725 8.121769 4.475394 46 H 2.763979 4.793454 4.183918 8.566043 5.079272 47 H 2.689684 4.480804 4.392785 9.428159 5.578147 48 H 3.434282 5.703983 5.399764 10.234443 6.521950 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788973 2.426822 1.400863 0.000000 25 C 2.414528 2.788912 2.410298 1.385655 0.000000 26 C 8.032241 9.073190 9.026366 7.917273 6.706587 27 C 8.697549 9.605096 9.358694 8.136148 7.051335 28 C 10.080343 10.988207 10.717689 9.473460 8.413027 29 C 10.841518 11.849036 11.704907 10.515443 9.373692 30 C 10.323872 11.431262 11.449932 10.355113 9.124467 31 C 8.970073 10.101218 10.181087 9.138488 7.876139 32 H 7.917221 8.365072 8.089101 7.319518 6.812178 33 H 9.096710 10.059785 10.113525 9.206225 8.149359 34 H 5.106737 6.000205 5.844636 4.726418 3.533591 35 H 6.800750 8.070074 8.397956 7.541054 6.166347 36 H 2.928522 4.248987 5.272020 5.286245 4.290057 37 H 1.085087 2.132821 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158354 3.409019 3.873519 39 H 3.873717 3.409325 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394010 2.142933 1.084233 41 H 8.249599 9.042497 8.664809 7.390226 6.406722 42 H 11.918931 12.915458 12.742525 11.532544 10.412703 43 H 11.054206 12.213804 12.315564 11.266715 10.003452 44 H 7.090842 8.248136 8.557961 7.779322 6.543233 45 H 5.418944 6.518595 6.814150 6.092888 4.902403 46 H 6.434524 7.421082 7.300059 6.144440 4.914849 47 H 6.773558 7.929208 8.084597 7.121578 5.810539 48 H 7.826559 8.928642 8.928153 7.816275 6.534871 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395957 2.380279 2.723385 2.395500 1.384939 32 H 5.626308 5.611799 6.434421 7.199638 7.211709 33 H 3.139099 3.651137 4.059757 4.058450 3.593008 34 H 3.193686 3.609097 4.993779 5.875527 5.632161 35 H 2.761125 4.038795 4.995881 5.052048 4.099009 36 H 7.294959 8.307921 9.595263 10.023949 9.208583 37 H 8.336520 9.142936 10.512576 11.159990 10.517925 38 H 10.052518 10.629917 12.015176 12.846567 12.382698 39 H 8.139608 8.173581 9.456796 10.591378 10.572991 40 H 5.885302 6.113579 7.452944 8.462797 8.305595 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910986 3.405548 2.147896 1.084142 2.164334 43 H 3.411441 3.870182 3.380227 2.164331 1.084430 44 H 2.738364 3.986810 4.924687 4.980571 4.046576 45 H 3.459716 4.486824 5.711446 6.134235 5.429873 46 H 3.321293 3.651947 4.734081 5.439961 5.222890 47 H 4.004647 4.723697 5.636631 5.958199 5.404406 48 H 2.663040 3.187348 3.924801 4.234176 3.847355 31 32 33 34 35 31 C 0.000000 32 H 6.474734 0.000000 33 H 3.096640 4.161173 0.000000 34 H 4.431782 5.006261 4.955059 0.000000 35 H 2.827928 7.117711 4.774109 3.479571 0.000000 36 H 7.848879 8.734554 8.544521 5.221371 5.204332 37 H 9.140926 8.379622 9.278422 5.636650 6.814500 38 H 11.036701 9.124237 10.903815 7.024763 8.939319 39 H 9.433599 7.367278 9.477108 5.013450 8.079082 40 H 7.116501 6.442504 7.555981 2.745174 5.623869 41 H 3.368759 5.269159 4.209918 3.169422 4.519593 42 H 3.389588 7.981359 4.825464 6.929592 6.059129 43 H 2.135596 8.002023 4.102808 6.553202 4.570973 44 H 2.802977 5.152989 2.684237 3.639714 2.561259 45 H 4.102922 4.594125 3.789911 2.552689 3.023440 46 H 4.246936 7.399132 6.235511 2.645292 3.062039 47 H 4.425976 8.583116 6.822669 3.878724 2.513591 48 H 3.064515 7.871960 5.722038 3.742021 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306248 0.000000 38 H 4.708680 2.457353 0.000000 39 H 6.300844 4.958543 4.304358 0.000000 40 H 4.762376 4.299319 4.957738 2.473262 0.000000 41 H 8.205809 8.805899 10.089066 7.325676 5.423860 42 H 11.086977 12.243171 13.918258 11.567077 9.481696 43 H 9.720080 11.164940 13.133943 11.536926 9.226440 44 H 6.026933 7.105283 9.057701 8.292727 6.097803 45 H 4.824247 5.524295 7.339397 6.662768 4.587166 46 H 5.804907 6.869985 8.446143 6.371976 4.036492 47 H 5.371498 6.958577 8.857952 7.541256 5.154880 48 H 6.700663 8.106391 9.918056 8.081850 5.697029 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953018 2.522812 0.000000 44 H 4.472760 5.980397 4.525144 0.000000 45 H 4.562841 7.193157 6.080594 1.772827 0.000000 46 H 3.490851 6.395501 6.058337 4.762405 4.401565 47 H 4.892010 6.872575 5.984582 4.908073 4.821360 48 H 3.550087 5.131428 4.545192 4.413758 4.734835 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305668 0.0724292 0.0656209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9870772228 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= 0.000034 -0.000000 -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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1861. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3159 1609. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1861. Iteration 1 A^-1*A deviation from orthogonality is 2.84D-15 for 2856 2396. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 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 -0.000000198 0.000000202 -0.000000345 2 9 0.000000266 0.000000678 0.000000386 3 9 0.000000150 0.000000842 0.000000149 4 8 -0.000000056 0.000000070 0.000000157 5 7 0.000000539 0.000000081 0.000000524 6 7 0.000000022 -0.000000140 0.000000313 7 7 0.000000439 0.000000131 0.000000605 8 7 -0.000000494 -0.000000029 -0.000000229 9 7 -0.000000425 -0.000001511 -0.000000781 10 6 0.000000245 -0.000000472 0.000000872 11 6 0.000000070 -0.000000020 0.000000705 12 6 0.000000127 0.000000126 0.000000443 13 6 -0.000000045 0.000000253 0.000000057 14 6 -0.000000099 0.000000469 0.000000059 15 6 -0.000000083 0.000000488 -0.000000291 16 6 0.000000337 -0.000000155 0.000000073 17 6 -0.000000138 -0.000000328 -0.000000087 18 6 0.000000291 -0.000000266 -0.000000775 19 6 -0.000000445 -0.000001256 -0.000000735 20 6 -0.000000192 -0.000000596 -0.000000442 21 6 -0.000000179 -0.000000859 -0.000000329 22 6 -0.000000225 -0.000001099 -0.000000481 23 6 -0.000000295 -0.000001061 -0.000000699 24 6 -0.000000335 -0.000000815 -0.000000488 25 6 -0.000000216 -0.000000596 -0.000000445 26 6 0.000000123 0.000000537 0.000000195 27 6 -0.000000017 0.000000605 0.000000249 28 6 0.000000227 0.000000742 0.000000280 29 6 0.000000163 0.000001044 0.000000312 30 6 0.000000166 0.000000978 0.000000467 31 6 0.000000277 0.000000656 0.000000475 32 1 0.000000345 -0.000000397 0.000000668 33 1 0.000000408 0.000000323 0.000000758 34 1 0.000000033 0.000000043 -0.000000263 35 1 0.000000062 0.000000416 0.000000056 36 1 -0.000000277 -0.000000399 -0.000000128 37 1 -0.000000256 -0.000000812 -0.000000315 38 1 -0.000000304 -0.000001254 -0.000000529 39 1 -0.000000356 -0.000000800 -0.000000633 40 1 -0.000000233 -0.000000389 -0.000000408 41 1 0.000000049 0.000000437 0.000000018 42 1 0.000000252 0.000001197 0.000000398 43 1 0.000000294 0.000001115 0.000000525 44 1 0.000000270 0.000000221 0.000000468 45 1 0.000000139 -0.000000080 0.000000202 46 1 -0.000000207 0.000000416 -0.000000397 47 1 -0.000000144 0.000000567 -0.000000403 48 1 -0.000000076 0.000000695 -0.000000210 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001511 RMS 0.000000490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000363 RMS 0.000000062 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= -1.82D-11 DEPred=-1.19D-11 R= 1.53D+00 Trust test= 1.53D+00 RLast= 8.86D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00208 0.00314 0.00342 0.00420 0.00693 Eigenvalues --- 0.00849 0.00956 0.01331 0.01483 0.01655 Eigenvalues --- 0.01805 0.01915 0.02037 0.02072 0.02078 Eigenvalues --- 0.02139 0.02150 0.02169 0.02184 0.02194 Eigenvalues --- 0.02203 0.02211 0.02219 0.02236 0.02242 Eigenvalues --- 0.02261 0.02269 0.02286 0.02295 0.02405 Eigenvalues --- 0.02449 0.02500 0.03199 0.04546 0.04780 Eigenvalues --- 0.04888 0.05064 0.05448 0.05546 0.05598 Eigenvalues --- 0.05845 0.05929 0.06537 0.06701 0.07449 Eigenvalues --- 0.07472 0.08510 0.08659 0.09840 0.12720 Eigenvalues --- 0.14921 0.15364 0.15819 0.15903 0.15961 Eigenvalues --- 0.15993 0.16001 0.16002 0.16010 0.16019 Eigenvalues --- 0.16028 0.16098 0.16137 0.16943 0.18126 Eigenvalues --- 0.19091 0.19489 0.20764 0.21668 0.22109 Eigenvalues --- 0.22191 0.22859 0.23070 0.23505 0.23795 Eigenvalues --- 0.24234 0.24562 0.24804 0.24900 0.25010 Eigenvalues --- 0.25114 0.25378 0.25755 0.26233 0.26706 Eigenvalues --- 0.27493 0.28591 0.29548 0.29970 0.30756 Eigenvalues --- 0.32719 0.33564 0.34462 0.34500 0.34552 Eigenvalues --- 0.34685 0.34731 0.34786 0.35066 0.35349 Eigenvalues --- 0.35419 0.35446 0.35482 0.35496 0.35556 Eigenvalues --- 0.35679 0.35915 0.35996 0.36440 0.37006 Eigenvalues --- 0.39749 0.40964 0.41539 0.42242 0.42531 Eigenvalues --- 0.42975 0.44035 0.45490 0.45689 0.46795 Eigenvalues --- 0.46915 0.46964 0.47452 0.47718 0.47839 Eigenvalues --- 0.48076 0.48761 0.49269 0.51544 0.51823 Eigenvalues --- 0.52971 0.54203 0.54352 0.56791 0.59576 Eigenvalues --- 0.62415 0.68012 1.26607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 217 216 215 214 213 212 211 210 209 208 RFO step: Lambda=-3.88115128D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08477193D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002019 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 0.00000 0.00000 -0.00000 -0.00000 3.27903 R2 3.23777 0.00000 0.00000 0.00000 0.00000 3.23777 R3 2.55707 -0.00000 0.00000 -0.00000 -0.00000 2.55707 R4 2.53667 0.00000 0.00000 0.00000 0.00000 2.53667 R5 2.64916 0.00000 0.00000 0.00000 0.00000 2.64916 R6 1.84578 -0.00000 0.00000 -0.00000 -0.00000 1.84578 R7 2.54818 -0.00000 0.00000 -0.00000 -0.00000 2.54818 R8 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R9 2.72919 0.00000 0.00000 0.00000 0.00000 2.72919 R10 2.49586 -0.00000 0.00000 -0.00000 -0.00000 2.49586 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49618 0.00000 0.00000 0.00000 0.00000 2.49618 R13 2.46433 -0.00000 0.00000 -0.00000 -0.00000 2.46433 R14 2.60306 -0.00000 0.00000 -0.00000 -0.00000 2.60306 R15 2.19649 -0.00000 0.00000 0.00000 0.00000 2.19649 R16 2.04433 0.00000 0.00000 0.00000 0.00000 2.04433 R17 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R18 2.93360 0.00000 0.00000 0.00000 0.00000 2.93360 R19 2.06229 -0.00000 0.00000 -0.00000 -0.00000 2.06229 R20 2.06255 -0.00000 0.00000 -0.00000 -0.00000 2.06255 R21 2.95554 -0.00000 0.00000 -0.00000 -0.00000 2.95554 R22 2.87914 -0.00000 0.00000 -0.00000 -0.00000 2.87914 R23 2.89676 0.00000 0.00000 0.00000 0.00000 2.89676 R24 2.84058 -0.00000 0.00000 -0.00000 -0.00000 2.84058 R25 2.06661 -0.00000 0.00000 -0.00000 -0.00000 2.06661 R26 2.06442 -0.00000 0.00000 -0.00000 -0.00000 2.06442 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06500 -0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59094 0.00000 0.00000 0.00000 0.00000 2.59095 R30 2.04201 0.00000 0.00000 0.00000 0.00000 2.04201 R31 2.77577 0.00000 0.00000 0.00000 0.00000 2.77577 R32 2.70034 -0.00000 0.00000 -0.00000 -0.00000 2.70034 R33 2.64985 0.00000 0.00000 0.00000 0.00000 2.64985 R34 2.64868 -0.00000 0.00000 -0.00000 -0.00000 2.64868 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05052 0.00000 0.00000 0.00000 0.00000 2.05052 R37 2.64918 -0.00000 0.00000 0.00000 0.00000 2.64918 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64725 -0.00000 0.00000 -0.00000 -0.00000 2.64725 R40 2.61851 -0.00000 0.00000 -0.00000 -0.00000 2.61851 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 2.63625 -0.00000 0.00000 -0.00000 -0.00000 2.63625 R44 2.63798 -0.00000 0.00000 -0.00000 -0.00000 2.63798 R45 2.61936 0.00000 0.00000 0.00000 0.00000 2.61936 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61876 0.00000 0.00000 0.00000 0.00000 2.61876 R48 2.62818 0.00000 0.00000 0.00000 0.00000 2.62818 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61715 0.00000 0.00000 0.00000 0.00000 2.61715 R51 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56465 -0.00000 0.00000 -0.00000 -0.00000 1.56465 A2 1.85758 0.00000 0.00000 0.00000 0.00000 1.85758 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.11036 -0.00000 0.00000 -0.00000 -0.00000 2.11036 A5 2.25826 -0.00000 0.00000 0.00000 0.00000 2.25826 A6 1.78747 0.00000 0.00000 0.00000 0.00000 1.78747 A7 1.78454 -0.00000 0.00000 0.00000 0.00000 1.78455 A8 1.96018 0.00000 0.00000 0.00000 0.00000 1.96018 A9 2.01053 -0.00000 0.00000 -0.00000 -0.00000 2.01053 A10 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A11 2.15121 -0.00000 0.00000 -0.00000 -0.00000 2.15121 A12 1.92827 -0.00000 0.00000 -0.00000 -0.00000 1.92827 A13 2.14580 0.00000 0.00000 0.00000 0.00000 2.14580 A14 2.20906 -0.00000 0.00000 -0.00000 -0.00000 2.20906 A15 1.96613 0.00000 0.00000 -0.00000 -0.00000 1.96613 A16 1.90001 -0.00000 0.00000 0.00000 0.00000 1.90001 A17 1.85811 -0.00000 0.00000 -0.00000 -0.00000 1.85811 A18 1.92877 -0.00000 0.00000 0.00000 0.00000 1.92877 A19 1.91261 0.00000 0.00000 -0.00000 -0.00000 1.91261 A20 1.89580 0.00000 0.00000 0.00000 0.00000 1.89580 A21 1.91772 -0.00000 0.00000 -0.00000 -0.00000 1.91772 A22 1.92664 -0.00000 0.00000 0.00000 0.00000 1.92664 A23 1.87161 -0.00000 0.00000 -0.00000 -0.00000 1.87161 A24 1.90814 0.00000 0.00000 0.00000 0.00000 1.90814 A25 1.91361 -0.00000 0.00000 -0.00000 -0.00000 1.91361 A26 1.92589 -0.00000 0.00000 0.00000 0.00000 1.92589 A27 1.94557 0.00000 0.00000 0.00000 0.00000 1.94557 A28 1.92735 0.00000 0.00000 0.00000 0.00000 1.92735 A29 1.88481 0.00000 0.00000 0.00000 0.00000 1.88481 A30 1.91094 -0.00000 0.00000 -0.00000 -0.00000 1.91094 A31 1.90346 -0.00000 0.00000 -0.00000 -0.00000 1.90346 A32 1.89059 0.00000 0.00000 0.00000 0.00000 1.89059 A33 1.92333 0.00000 0.00000 0.00000 0.00000 1.92333 A34 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A35 1.93064 0.00000 0.00000 0.00000 0.00000 1.93064 A36 1.89681 -0.00000 0.00000 -0.00000 -0.00000 1.89681 A37 1.89567 -0.00000 0.00000 0.00000 0.00000 1.89567 A38 1.88984 -0.00000 0.00000 -0.00000 -0.00000 1.88984 A39 1.98237 0.00000 0.00000 0.00000 0.00000 1.98237 A40 2.14282 -0.00000 0.00000 -0.00000 -0.00000 2.14282 A41 2.15772 -0.00000 0.00000 0.00000 0.00000 2.15772 A42 1.92753 -0.00000 0.00000 -0.00000 -0.00000 1.92753 A43 2.10675 0.00000 0.00000 -0.00000 -0.00000 2.10674 A44 2.24865 0.00000 0.00000 0.00000 0.00000 2.24865 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08828 0.00000 0.00000 0.00000 0.00000 2.08828 A47 2.20485 -0.00000 0.00000 -0.00000 -0.00000 2.20485 A48 2.11523 -0.00000 0.00000 0.00000 0.00000 2.11523 A49 2.09293 0.00000 0.00000 0.00000 0.00000 2.09293 A50 2.07503 -0.00000 0.00000 -0.00000 -0.00000 2.07503 A51 2.10856 -0.00000 0.00000 0.00000 0.00000 2.10856 A52 2.09844 0.00000 0.00000 0.00000 0.00000 2.09844 A53 2.07604 0.00000 0.00000 -0.00000 -0.00000 2.07604 A54 2.09029 -0.00000 0.00000 0.00000 0.00000 2.09029 A55 2.09989 0.00000 0.00000 -0.00000 -0.00000 2.09989 A56 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A57 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09377 A58 2.09562 -0.00000 0.00000 0.00000 0.00000 2.09562 A59 2.09378 0.00000 0.00000 -0.00000 -0.00000 2.09378 A60 2.09023 0.00000 0.00000 0.00000 0.00000 2.09023 A61 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A62 2.09994 -0.00000 0.00000 -0.00000 -0.00000 2.09994 A63 2.10844 0.00000 0.00000 0.00000 0.00000 2.10844 A64 2.08255 -0.00000 0.00000 0.00000 0.00000 2.08255 A65 2.09216 0.00000 0.00000 -0.00000 -0.00000 2.09216 A66 2.09985 0.00000 0.00000 0.00000 0.00000 2.09985 A67 2.14042 -0.00000 0.00000 -0.00000 -0.00000 2.14042 A68 2.04281 0.00000 0.00000 0.00000 0.00000 2.04281 A69 2.09460 0.00000 0.00000 0.00000 0.00000 2.09460 A70 2.08652 0.00000 0.00000 0.00000 0.00000 2.08652 A71 2.10207 -0.00000 0.00000 -0.00000 -0.00000 2.10207 A72 2.07032 0.00000 0.00000 0.00000 0.00000 2.07032 A73 2.07625 0.00000 0.00000 0.00000 0.00000 2.07626 A74 2.13661 -0.00000 0.00000 -0.00000 -0.00000 2.13661 A75 2.06268 -0.00000 0.00000 -0.00000 -0.00000 2.06268 A76 2.10028 0.00000 0.00000 0.00000 0.00000 2.10028 A77 2.12022 0.00000 0.00000 -0.00000 -0.00000 2.12022 A78 2.08244 -0.00000 0.00000 -0.00000 -0.00000 2.08244 A79 2.11981 -0.00000 0.00000 -0.00000 -0.00000 2.11981 A80 2.08094 0.00000 0.00000 0.00000 0.00000 2.08094 A81 2.08299 -0.00000 0.00000 -0.00000 -0.00000 2.08299 A82 2.05295 -0.00000 0.00000 0.00000 0.00000 2.05295 A83 2.14724 0.00000 0.00000 0.00000 0.00000 2.14724 A84 3.14101 0.00000 0.00000 -0.00000 -0.00000 3.14101 A85 3.14243 0.00000 0.00000 0.00000 0.00000 3.14243 D1 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D2 3.11764 -0.00000 0.00000 -0.00000 -0.00000 3.11764 D3 0.00680 0.00000 0.00000 0.00000 0.00000 0.00680 D4 -3.11240 0.00000 0.00000 -0.00000 -0.00000 -3.11241 D5 1.26821 0.00000 0.00000 0.00000 0.00000 1.26821 D6 -0.83759 -0.00000 0.00000 0.00000 0.00000 -0.83759 D7 -2.93622 -0.00000 0.00000 0.00000 0.00000 -2.93621 D8 0.00279 0.00000 0.00000 -0.00000 -0.00000 0.00279 D9 3.11014 0.00000 0.00000 0.00000 0.00000 3.11014 D10 -0.00386 0.00000 0.00000 0.00000 0.00000 -0.00386 D11 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0.00000 0.00000 0.00000 0.00000 0.00106 D121 3.13842 0.00000 0.00000 0.00000 0.00000 3.13842 D122 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D123 -0.00389 0.00000 0.00000 0.00000 0.00000 -0.00389 D124 3.14058 -0.00000 0.00000 -0.00000 -0.00000 3.14058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000126 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.089965D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963927 7.975241 6.692541 2 9 0 -2.001262 10.812194 2.800645 3 9 0 2.380790 9.369809 -0.041610 4 8 0 1.081695 8.427958 4.472778 5 7 0 1.113061 11.199954 5.092888 6 7 0 2.115472 10.928009 5.952831 7 7 0 2.702493 12.609293 4.559574 8 7 0 -0.488441 7.381189 6.490049 9 7 0 3.763518 4.213857 11.973989 10 6 0 3.041951 11.797878 5.593180 11 6 0 1.480430 12.199214 4.271077 12 6 0 -0.110829 10.433502 5.113687 13 6 0 -0.055747 9.193711 4.181044 14 6 0 -1.351871 8.340595 4.376923 15 6 0 -1.362350 7.116076 3.454842 16 6 0 -1.474213 7.892843 5.806632 17 6 0 -2.183559 7.277743 8.049046 18 6 0 -0.863939 7.033000 7.768805 19 6 0 2.979738 4.694526 11.262891 20 6 0 0.123598 6.439556 8.679949 21 6 0 -0.114774 6.363647 10.059695 22 6 0 0.815691 5.790156 10.909669 23 6 0 2.015252 5.284740 10.389201 24 6 0 2.268878 5.362433 9.013682 25 6 0 1.328765 5.935266 8.172202 26 6 0 0.065414 9.648016 2.731832 27 6 0 1.181927 9.294128 1.974004 28 6 0 1.294466 9.726220 0.661787 29 6 0 0.328217 10.510798 0.052514 30 6 0 -0.790363 10.871017 0.796336 31 6 0 -0.900857 10.438655 2.107408 32 1 0 3.995472 11.851808 6.101320 33 1 0 0.834197 12.593226 3.499013 34 1 0 0.907117 7.988423 5.327388 35 1 0 -2.211777 8.973383 4.140055 36 1 0 -2.733601 7.070150 8.955702 37 1 0 -1.028479 6.771449 10.479522 38 1 0 0.624277 5.738265 11.976020 39 1 0 3.197558 4.971624 8.611799 40 1 0 1.519909 5.989500 7.106330 41 1 0 1.956953 8.682330 2.418511 42 1 0 0.450733 10.829922 -0.976326 43 1 0 -1.578966 11.482779 0.372259 44 1 0 -0.940222 11.085499 4.834442 45 1 0 -0.254945 10.108843 6.145721 46 1 0 -0.479321 6.499205 3.636945 47 1 0 -2.254900 6.511469 3.634829 48 1 0 -1.362590 7.423913 2.406347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911403 0.000000 3 F 8.709742 5.418604 0.000000 4 O 4.636740 4.240900 4.791078 0.000000 5 N 5.438703 3.886354 5.596395 2.840683 0.000000 6 N 5.921681 5.186251 6.199332 3.083749 1.348438 7 N 7.624455 5.333734 5.636369 4.485319 2.190196 8 N 2.553808 5.260430 7.406055 2.762323 4.370335 9 N 9.343459 12.685463 13.148019 9.012158 10.157757 10 C 7.203591 5.848403 6.171184 4.056386 2.080486 11 C 6.592249 4.025938 5.235977 3.797637 1.344936 12 C 4.083625 3.011197 5.823804 2.419728 1.444226 13 C 4.031104 2.882710 4.878374 1.401878 2.494510 14 C 2.845048 3.002526 5.874987 2.437019 3.842451 15 C 3.712938 3.807554 5.596033 2.954756 5.048654 16 C 1.735187 4.223310 7.158520 2.932265 4.259155 17 C 1.713355 6.330188 9.522013 4.977405 5.915260 18 C 2.540889 6.344953 8.774481 4.073720 5.332220 19 C 8.184030 11.569176 12.247806 7.977889 9.158275 20 C 3.980067 7.628972 9.473483 4.750998 6.042138 21 C 4.696024 8.720218 10.830568 6.075076 7.040356 22 C 6.069949 9.945469 11.627294 6.961488 7.949168 23 C 6.759906 10.211333 11.208177 6.764275 7.990910 24 C 6.292592 9.302463 9.903025 5.605948 7.126372 25 C 4.977761 7.982927 8.964906 4.467694 6.102920 26 C 5.259496 2.373014 3.623582 2.356324 3.013413 27 C 6.418112 3.622230 2.346423 2.646539 3.655729 28 C 7.587478 4.076257 1.342347 4.031676 4.673271 29 C 7.833085 3.615181 2.350270 4.944157 5.147455 30 C 6.919185 2.342432 3.607214 4.794723 4.710794 31 C 5.598938 1.353145 4.065700 3.683530 3.680833 32 H 7.988150 6.923588 6.819319 4.781735 3.122521 33 H 6.778654 3.420471 5.031737 4.284732 2.135278 34 H 4.104729 4.776692 5.736382 0.976743 3.226660 35 H 2.842042 2.284636 6.223756 3.354870 4.113400 36 H 2.448293 7.240437 10.601747 6.041252 6.839109 37 H 4.419989 8.731499 11.360845 6.578588 7.294770 38 H 6.767159 10.808595 12.676628 7.983879 8.800367 39 H 7.118229 9.742151 9.741285 5.792635 7.451172 40 H 4.921298 7.361789 7.953656 3.615758 5.600741 41 H 6.556094 4.511077 2.589298 2.247397 3.768670 42 H 8.866828 4.503122 2.594368 5.988346 6.116450 43 H 7.359817 2.554423 4.507282 5.764140 5.441630 44 H 4.149894 2.310158 6.143989 3.358791 2.072647 45 H 3.491397 3.838471 6.765822 2.722264 2.042161 46 H 4.205784 4.649471 5.472876 2.618297 5.172281 47 H 3.463373 4.388215 6.570839 3.938015 5.954073 48 H 4.608655 3.470421 4.877694 3.354516 5.254031 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432708 6.421983 0.000000 9 N 9.167892 11.250897 7.627893 0.000000 10 C 1.320751 1.357191 5.724961 9.937442 0.000000 11 C 2.201712 1.320922 5.658060 11.327544 2.085035 12 C 2.430045 3.599430 3.369506 10.037843 3.468639 13 C 3.295635 4.406515 2.967147 10.005784 4.286204 14 C 4.604419 5.890078 2.476140 10.045525 5.721692 15 C 5.732891 6.922342 3.169619 10.357281 6.774188 16 C 4.703132 6.422222 1.304069 8.888479 5.974161 17 C 6.016662 8.029654 2.305341 7.756307 7.332724 18 C 5.229317 7.356198 1.377481 6.858899 6.534017 19 C 8.234076 10.375686 6.482781 1.162331 9.088845 20 C 5.617023 7.854544 2.461083 5.390125 6.837876 21 C 6.532513 8.786150 3.730602 4.829831 7.710093 22 C 7.256529 9.507069 4.874955 3.508159 8.325503 23 C 7.178991 9.386477 5.085958 2.591288 8.153337 24 C 6.353580 8.517282 4.248165 3.509501 7.328876 25 C 5.520145 7.712383 2.867502 4.831652 6.629976 26 C 4.026904 4.366233 4.423737 11.341231 4.654996 27 C 4.401380 4.470752 5.181131 11.509712 4.777750 28 C 5.487577 5.048505 6.530433 12.823739 5.627087 29 C 6.179166 5.509489 7.204390 13.913099 6.302373 30 C 5.919170 5.420665 6.684939 13.783887 6.209300 31 C 4.911719 4.869181 5.359638 12.563993 5.435423 32 H 2.099964 2.150013 6.343738 9.637445 1.081812 33 H 3.230455 2.148390 6.153128 12.272733 3.145201 34 H 3.239208 5.016509 1.915226 8.159882 4.374941 35 H 5.082500 6.127470 3.320759 10.942018 6.139300 36 H 6.885769 8.919595 3.349169 7.712394 8.186267 37 H 6.903068 9.112978 4.071771 5.633644 8.106153 38 H 8.089247 10.321516 5.833801 3.489793 9.127141 39 H 6.612076 8.660232 4.888192 3.492684 7.465522 40 H 5.106284 7.190698 2.519934 5.646308 6.192212 41 H 4.190420 4.534426 4.924463 10.702247 4.578469 42 H 7.127005 6.235606 8.277836 14.915010 7.128097 43 H 6.715611 6.093729 7.445780 14.696241 6.979268 44 H 3.257739 3.958141 4.082530 10.968946 4.115928 45 H 2.515377 4.185040 2.759199 9.212362 3.745352 46 H 5.631216 6.950423 2.986332 9.629684 6.655986 47 H 6.631676 7.912924 3.468296 10.537646 7.735496 48 H 6.078912 6.931772 4.176432 11.319065 6.977640 11 12 13 14 15 11 C 0.000000 12 C 2.521872 0.000000 13 C 3.376536 1.552397 0.000000 14 C 4.787700 2.542295 1.564006 0.000000 15 C 5.880980 3.914509 2.559521 1.532902 0.000000 16 C 5.443590 2.965457 2.519293 1.503169 2.479273 17 C 7.205465 4.782400 4.812479 3.912269 4.669821 18 C 6.664828 4.379525 4.265428 3.667799 4.343454 19 C 10.365989 8.961036 8.922409 8.914775 9.256525 20 C 7.379214 5.359551 5.278038 4.930212 5.474255 21 C 8.372969 6.405211 6.524667 6.142689 6.763629 22 C 9.251421 7.484150 7.590651 7.340288 7.878856 23 C 9.248104 7.672094 7.623012 7.538120 7.927631 24 C 8.357961 6.825592 6.590672 6.593846 6.867444 25 C 7.380977 5.626817 5.335136 5.232165 5.557868 26 C 3.298508 2.514215 1.523577 2.534634 2.995325 27 C 3.715532 3.581480 2.532380 3.619858 3.661985 28 C 4.379185 4.721706 3.806811 4.767105 4.655392 29 C 4.687710 5.080768 4.350507 5.121815 5.094898 30 C 4.358261 4.392346 3.848281 4.420286 4.636206 31 C 3.667637 3.108357 2.562043 3.123454 3.614980 32 H 3.129842 4.455190 5.212035 6.625423 7.624779 33 H 1.081178 2.857386 3.579646 4.861531 5.901350 34 H 4.378955 2.657121 1.921961 2.475972 3.068860 35 H 4.904645 2.737497 2.167646 1.093602 2.154212 36 H 8.124719 5.740396 5.871777 4.948578 5.669382 37 H 8.619747 6.560861 6.817946 6.309399 7.041049 38 H 10.091730 8.347290 8.553607 8.271854 8.857513 39 H 8.603979 7.281094 6.931205 7.069756 7.210107 40 H 6.826475 5.136057 4.615946 4.606997 4.786434 41 H 4.003442 3.821818 2.723783 3.860113 3.813778 42 H 5.520008 6.128683 5.434352 6.172796 6.059305 43 H 5.007392 5.073218 4.697539 5.095314 5.349517 44 H 2.723471 1.091316 2.188170 2.813055 4.223483 45 H 3.300828 1.091452 2.176489 2.731043 4.174186 46 H 6.060764 4.218441 2.781335 2.167862 1.092443 47 H 6.834321 4.708121 3.511275 2.170683 1.092973 48 H 5.862038 4.237242 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735482 6.607681 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719646 3.026244 2.501491 3.716134 1.402242 22 C 5.975445 4.403587 3.772379 2.451178 2.423296 23 C 6.322856 5.203691 4.267626 1.428957 2.798839 24 C 5.540656 4.941976 3.762320 2.451604 2.423591 25 C 4.157489 3.762157 2.485095 3.717191 1.401621 26 C 3.860761 6.240900 5.750922 10.286365 6.758528 27 C 4.869056 7.231765 6.548128 10.520070 7.364668 28 C 6.123420 8.524276 7.900750 11.855020 8.744370 29 C 6.573607 8.983662 8.547366 12.904733 9.541987 30 C 5.868580 8.213063 7.959341 12.724444 9.089803 31 C 4.527046 6.851258 6.606910 11.483767 7.761481 32 H 6.758528 7.930707 7.043812 8.882579 7.136751 33 H 5.722539 7.619974 7.213245 11.281427 8.075562 34 H 2.430955 4.179086 3.163856 7.097584 3.775255 35 H 2.118737 4.261009 4.330079 9.797716 5.699552 36 H 3.489918 1.080586 2.214891 6.603708 2.938925 37 H 4.826190 2.738203 2.728272 4.581821 2.162382 38 H 6.863470 5.067057 4.646696 2.673227 3.406842 39 H 6.182874 5.881437 4.632027 2.674419 3.407154 40 H 3.778451 4.032859 2.685237 4.591847 2.151397 41 H 4.886261 7.128788 6.269240 9.755599 6.899045 42 H 7.638087 10.050613 9.624049 13.922550 10.612539 43 H 6.513910 8.773877 8.661449 13.618664 9.866638 44 H 3.379845 5.136007 5.003904 9.876011 6.124086 45 H 2.551912 3.918842 3.530735 8.121787 4.475408 46 H 2.763979 4.793452 4.183914 8.566038 5.079268 47 H 2.689683 4.480801 4.392782 9.428152 5.578142 48 H 3.434282 5.703982 5.399762 10.234439 6.521948 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426822 1.400862 0.000000 25 C 2.414528 2.788911 2.410298 1.385655 0.000000 26 C 8.032255 9.073203 9.026370 7.917266 6.706578 27 C 8.697560 9.605106 9.358695 8.136139 7.051324 28 C 10.080353 10.988217 10.717690 9.473451 8.413016 29 C 10.841530 11.849047 11.704908 10.515434 9.373682 30 C 10.323886 11.431275 11.449936 10.355106 9.124458 31 C 8.970088 10.101231 10.181092 9.138482 7.876131 32 H 7.917245 8.365097 8.089103 7.319492 6.812147 33 H 9.096743 10.059817 10.113533 9.206207 8.149338 34 H 5.106748 6.000216 5.844640 4.726412 3.533582 35 H 6.800756 8.070079 8.397958 7.541052 6.166344 36 H 2.928515 4.248982 5.272022 5.286251 4.290064 37 H 1.085087 2.132821 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158354 3.409018 3.873519 39 H 3.873716 3.409324 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394009 2.142933 1.084233 41 H 8.249608 9.042505 8.664809 7.390216 6.406710 42 H 11.918942 12.915468 12.742527 11.532535 10.412693 43 H 11.054220 12.213818 12.315568 11.266709 10.003445 44 H 7.090876 8.248168 8.557978 7.779322 6.543229 45 H 5.418979 6.518628 6.814168 6.092888 4.902398 46 H 6.434515 7.421073 7.300054 6.144441 4.914851 47 H 6.773544 7.929195 8.084591 7.121581 5.810544 48 H 7.826554 8.928637 8.928149 7.816274 6.534872 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395956 2.380279 2.723385 2.395500 1.384939 32 H 5.626322 5.611819 6.434445 7.199662 7.211728 33 H 3.139084 3.651112 4.059732 4.058433 3.593001 34 H 3.193685 3.609096 4.993778 5.875526 5.632160 35 H 2.761126 4.038797 4.995883 5.052050 4.099010 36 H 7.294959 8.307920 9.595262 10.023948 9.208583 37 H 8.336542 9.142955 10.512595 11.160011 10.517948 38 H 10.052537 10.629933 12.015191 12.846584 12.382717 39 H 8.139593 8.173563 9.456777 10.591361 10.572976 40 H 5.885280 6.113556 7.452921 8.462776 8.305576 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411440 3.870182 3.380227 2.164331 1.084430 44 H 2.738362 3.986807 4.924685 4.980568 4.046573 45 H 3.459715 4.486824 5.711446 6.134234 5.429871 46 H 3.321292 3.651946 4.734080 5.439958 5.222887 47 H 4.004646 4.723696 5.636630 5.958196 5.404402 48 H 2.663038 3.187348 3.924800 4.234172 3.847350 31 32 33 34 35 31 C 0.000000 32 H 6.474748 0.000000 33 H 3.096635 4.161173 0.000000 34 H 4.431781 5.006261 4.955046 0.000000 35 H 2.827930 7.117712 4.774113 3.479570 0.000000 36 H 7.848879 8.734539 8.544530 5.221371 5.204330 37 H 9.140950 8.379664 9.278478 5.636669 6.814510 38 H 11.036721 9.124279 10.903862 7.024779 8.939326 39 H 9.433586 7.367232 9.477071 5.013437 8.079077 40 H 7.116481 6.442447 7.555934 2.745148 5.623862 41 H 3.368759 5.269177 4.209889 3.169421 4.519594 42 H 3.389588 7.981385 4.825448 6.929591 6.059130 43 H 2.135596 8.002042 4.102809 6.553201 4.570974 44 H 2.802975 5.152988 2.684245 3.639717 2.561262 45 H 4.102920 4.594120 3.789915 2.552693 3.023435 46 H 4.246933 7.399141 6.235499 2.645294 3.062039 47 H 4.425973 8.583120 6.822663 3.878725 2.513590 48 H 3.064512 7.871970 5.722027 3.742022 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306229 0.000000 38 H 4.708672 2.457352 0.000000 39 H 6.300852 4.958543 4.304358 0.000000 40 H 4.762387 4.299319 4.957738 2.473261 0.000000 41 H 8.205808 8.805916 10.089079 7.325657 5.423835 42 H 11.086977 12.243191 13.918275 11.567059 9.481675 43 H 9.720080 11.164964 13.133964 11.536912 9.226421 44 H 6.026941 7.105332 9.057744 8.292715 6.097781 45 H 4.824249 5.524344 7.339440 6.662758 4.587141 46 H 5.804906 6.869974 8.446132 6.371979 4.036502 47 H 5.371496 6.958558 8.857934 7.541264 5.154896 48 H 6.700662 8.106386 9.918050 8.081851 5.697033 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953018 2.522812 0.000000 44 H 4.472758 5.980393 4.525141 0.000000 45 H 4.562842 7.193157 6.080592 1.772827 0.000000 46 H 3.490852 6.395498 6.058333 4.762408 4.401567 47 H 4.892011 6.872572 5.984577 4.908075 4.821359 48 H 3.550089 5.131425 4.545187 4.413758 4.734834 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305668 0.0724291 0.0656209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9869216483 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= -0.000032 -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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 561. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2856 2396. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 561. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 2856 2396. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 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 -0.000000036 -0.000000008 -0.000000029 2 9 0.000000203 0.000000699 0.000000395 3 9 0.000000098 0.000000854 0.000000177 4 8 0.000000008 0.000000148 -0.000000105 5 7 0.000000091 -0.000000038 0.000000575 6 7 0.000000250 -0.000000260 0.000000445 7 7 0.000000350 -0.000000003 0.000000778 8 7 -0.000000072 -0.000000157 -0.000000210 9 7 -0.000000403 -0.000001509 -0.000000763 10 6 0.000000259 -0.000000266 0.000000602 11 6 0.000000390 0.000000079 0.000000734 12 6 0.000000298 0.000000084 0.000000297 13 6 0.000000144 0.000000330 0.000000146 14 6 0.000000014 0.000000255 -0.000000057 15 6 -0.000000119 0.000000548 -0.000000259 16 6 -0.000000127 0.000000183 -0.000000217 17 6 -0.000000101 -0.000000249 -0.000000306 18 6 -0.000000252 -0.000000359 -0.000000071 19 6 -0.000000377 -0.000001312 -0.000000709 20 6 -0.000000250 -0.000000564 -0.000000378 21 6 -0.000000236 -0.000000800 -0.000000484 22 6 -0.000000259 -0.000001045 -0.000000518 23 6 -0.000000324 -0.000001066 -0.000000513 24 6 -0.000000310 -0.000000832 -0.000000622 25 6 -0.000000265 -0.000000586 -0.000000458 26 6 0.000000147 0.000000523 0.000000181 27 6 0.000000138 0.000000554 0.000000109 28 6 0.000000096 0.000000845 0.000000213 29 6 0.000000251 0.000000995 0.000000381 30 6 0.000000248 0.000000958 0.000000444 31 6 0.000000123 0.000000787 0.000000270 32 1 0.000000263 -0.000000434 0.000000626 33 1 0.000000356 0.000000344 0.000000762 34 1 -0.000000081 -0.000000075 0.000000020 35 1 0.000000059 0.000000490 0.000000061 36 1 -0.000000094 -0.000000389 -0.000000365 37 1 -0.000000155 -0.000000810 -0.000000343 38 1 -0.000000281 -0.000001230 -0.000000516 39 1 -0.000000318 -0.000000844 -0.000000628 40 1 -0.000000228 -0.000000416 -0.000000490 41 1 0.000000022 0.000000429 0.000000052 42 1 0.000000250 0.000001182 0.000000443 43 1 0.000000294 0.000001109 0.000000537 44 1 0.000000194 0.000000217 0.000000458 45 1 0.000000107 -0.000000046 0.000000338 46 1 -0.000000133 0.000000413 -0.000000380 47 1 -0.000000161 0.000000555 -0.000000397 48 1 -0.000000068 0.000000717 -0.000000226 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001509 RMS 0.000000480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000130 RMS 0.000000030 Search for a local minimum. Step number 218 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 218 DE= 2.27D-12 DEPred=-1.09D-11 R=-2.09D-01 Trust test=-2.09D-01 RLast= 7.56D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00208 0.00314 0.00342 0.00420 0.00693 Eigenvalues --- 0.00849 0.00956 0.01331 0.01483 0.01655 Eigenvalues --- 0.01805 0.01915 0.02037 0.02072 0.02078 Eigenvalues --- 0.02139 0.02150 0.02169 0.02184 0.02194 Eigenvalues --- 0.02203 0.02211 0.02219 0.02236 0.02242 Eigenvalues --- 0.02261 0.02269 0.02286 0.02295 0.02405 Eigenvalues --- 0.02449 0.02500 0.03199 0.04546 0.04780 Eigenvalues --- 0.04888 0.05064 0.05448 0.05546 0.05598 Eigenvalues --- 0.05845 0.05929 0.06537 0.06701 0.07449 Eigenvalues --- 0.07472 0.08510 0.08659 0.09840 0.12720 Eigenvalues --- 0.14921 0.15364 0.15819 0.15903 0.15961 Eigenvalues --- 0.15993 0.16001 0.16002 0.16010 0.16019 Eigenvalues --- 0.16028 0.16098 0.16137 0.16943 0.18126 Eigenvalues --- 0.19091 0.19489 0.20764 0.21668 0.22109 Eigenvalues --- 0.22191 0.22859 0.23070 0.23505 0.23795 Eigenvalues --- 0.24234 0.24562 0.24804 0.24900 0.25010 Eigenvalues --- 0.25114 0.25378 0.25755 0.26233 0.26706 Eigenvalues --- 0.27493 0.28591 0.29548 0.29970 0.30756 Eigenvalues --- 0.32719 0.33564 0.34462 0.34500 0.34552 Eigenvalues --- 0.34685 0.34731 0.34786 0.35066 0.35349 Eigenvalues --- 0.35419 0.35446 0.35482 0.35496 0.35556 Eigenvalues --- 0.35679 0.35915 0.35996 0.36440 0.37006 Eigenvalues --- 0.39749 0.40964 0.41539 0.42242 0.42531 Eigenvalues --- 0.42975 0.44035 0.45490 0.45689 0.46795 Eigenvalues --- 0.46915 0.46964 0.47452 0.47718 0.47839 Eigenvalues --- 0.48076 0.48761 0.49269 0.51544 0.51823 Eigenvalues --- 0.52971 0.54203 0.54352 0.56791 0.59576 Eigenvalues --- 0.62415 0.68012 1.26607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 218 217 216 215 214 213 212 211 210 209 RFO step: Lambda=-1.31811623D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08477190D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001295 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 0.00000 0.00000 0.00000 0.00000 3.27903 R2 3.23777 -0.00000 0.00000 -0.00000 -0.00000 3.23777 R3 2.55707 0.00000 0.00000 0.00000 0.00000 2.55707 R4 2.53667 -0.00000 0.00000 0.00000 0.00000 2.53667 R5 2.64916 -0.00000 0.00000 -0.00000 -0.00000 2.64916 R6 1.84578 0.00000 0.00000 0.00000 0.00000 1.84578 R7 2.54818 0.00000 0.00000 0.00000 0.00000 2.54818 R8 2.54156 -0.00000 0.00000 0.00000 0.00000 2.54156 R9 2.72919 -0.00000 0.00000 -0.00000 -0.00000 2.72919 R10 2.49586 -0.00000 0.00000 -0.00000 -0.00000 2.49586 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49618 -0.00000 0.00000 -0.00000 -0.00000 2.49618 R13 2.46433 0.00000 0.00000 0.00000 0.00000 2.46433 R14 2.60306 0.00000 0.00000 0.00000 0.00000 2.60306 R15 2.19649 0.00000 0.00000 -0.00000 -0.00000 2.19649 R16 2.04433 -0.00000 0.00000 -0.00000 -0.00000 2.04433 R17 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R18 2.93360 -0.00000 0.00000 -0.00000 -0.00000 2.93360 R19 2.06229 0.00000 0.00000 0.00000 0.00000 2.06229 R20 2.06255 0.00000 0.00000 0.00000 0.00000 2.06255 R21 2.95554 0.00000 0.00000 0.00000 0.00000 2.95554 R22 2.87914 0.00000 0.00000 0.00000 0.00000 2.87914 R23 2.89676 -0.00000 0.00000 -0.00000 -0.00000 2.89676 R24 2.84058 0.00000 0.00000 0.00000 0.00000 2.84058 R25 2.06661 0.00000 0.00000 0.00000 0.00000 2.06661 R26 2.06442 0.00000 0.00000 0.00000 0.00000 2.06442 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59095 -0.00000 0.00000 -0.00000 -0.00000 2.59094 R30 2.04201 -0.00000 0.00000 -0.00000 -0.00000 2.04201 R31 2.77577 -0.00000 0.00000 -0.00000 -0.00000 2.77577 R32 2.70034 0.00000 0.00000 0.00000 0.00000 2.70034 R33 2.64985 -0.00000 0.00000 -0.00000 -0.00000 2.64985 R34 2.64868 0.00000 0.00000 0.00000 0.00000 2.64868 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05052 -0.00000 0.00000 0.00000 0.00000 2.05052 R37 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R38 2.04967 -0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64725 0.00000 0.00000 0.00000 0.00000 2.64725 R40 2.61851 0.00000 0.00000 -0.00000 -0.00000 2.61851 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 2.63625 0.00000 0.00000 0.00000 0.00000 2.63625 R44 2.63798 0.00000 0.00000 0.00000 0.00000 2.63798 R45 2.61936 -0.00000 0.00000 0.00000 0.00000 2.61936 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61876 -0.00000 0.00000 -0.00000 -0.00000 2.61876 R48 2.62818 -0.00000 0.00000 0.00000 0.00000 2.62818 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61715 -0.00000 0.00000 -0.00000 -0.00000 2.61715 R51 2.04927 -0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56465 0.00000 0.00000 0.00000 0.00000 1.56465 A2 1.85758 -0.00000 0.00000 -0.00000 -0.00000 1.85758 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D121 3.13842 0.00000 0.00000 -0.00000 -0.00000 3.13842 D122 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D123 -0.00389 0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14058 0.00000 0.00000 0.00000 0.00000 3.14058 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=-4.277088D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963930 7.975234 6.692536 2 9 0 -2.001262 10.812193 2.800646 3 9 0 2.380793 9.369817 -0.041608 4 8 0 1.081695 8.427954 4.472777 5 7 0 1.113058 11.199950 5.092892 6 7 0 2.115476 10.928000 5.952826 7 7 0 2.702485 12.609297 4.559580 8 7 0 -0.488442 7.381185 6.490046 9 7 0 3.763520 4.213867 11.973991 10 6 0 3.041950 11.797873 5.593177 11 6 0 1.480421 12.199218 4.271088 12 6 0 -0.110830 10.433496 5.113689 13 6 0 -0.055746 9.193708 4.181044 14 6 0 -1.351870 8.340590 4.376920 15 6 0 -1.362348 7.116073 3.454837 16 6 0 -1.474214 7.892837 5.806628 17 6 0 -2.183560 7.277738 8.049042 18 6 0 -0.863940 7.032996 7.768803 19 6 0 2.979740 4.694533 11.262892 20 6 0 0.123597 6.439555 8.679947 21 6 0 -0.114765 6.363669 10.059696 22 6 0 0.815701 5.790181 10.909671 23 6 0 2.015252 5.284744 10.389202 24 6 0 2.268868 5.362415 9.013679 25 6 0 1.328755 5.935246 8.172198 26 6 0 0.065415 9.648017 2.731833 27 6 0 1.181929 9.294130 1.974005 28 6 0 1.294469 9.726226 0.661789 29 6 0 0.328220 10.510805 0.052517 30 6 0 -0.790361 10.871023 0.796340 31 6 0 -0.900856 10.438657 2.107410 32 1 0 3.995474 11.851801 6.101311 33 1 0 0.834182 12.593236 3.499031 34 1 0 0.907117 7.988418 5.327387 35 1 0 -2.211776 8.973379 4.140051 36 1 0 -2.733603 7.070143 8.955698 37 1 0 -1.028462 6.771488 10.479524 38 1 0 0.624295 5.738308 11.976025 39 1 0 3.197542 4.971590 8.611795 40 1 0 1.519891 5.989462 7.106323 41 1 0 1.956955 8.682332 2.418512 42 1 0 0.450738 10.829933 -0.976322 43 1 0 -1.578963 11.482785 0.372263 44 1 0 -0.940224 11.085493 4.834446 45 1 0 -0.254946 10.108835 6.145724 46 1 0 -0.479318 6.499203 3.636940 47 1 0 -2.254897 6.511465 3.634822 48 1 0 -1.362587 7.423912 2.406342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911403 0.000000 3 F 8.709743 5.418604 0.000000 4 O 4.636741 4.240901 4.791079 0.000000 5 N 5.438703 3.886352 5.596394 2.840685 0.000000 6 N 5.921685 5.186249 6.199320 3.083745 1.348438 7 N 7.624455 5.333729 5.636368 4.485324 2.190196 8 N 2.553808 5.260429 7.406056 2.762323 4.370334 9 N 9.343459 12.685459 13.148018 9.012154 10.157748 10 C 7.203594 5.848400 6.171173 4.056384 2.080486 11 C 6.592247 4.025935 5.235984 3.797644 1.344936 12 C 4.083625 3.011198 5.823804 2.419728 1.444226 13 C 4.031105 2.882711 4.878374 1.401878 2.494510 14 C 2.845048 3.002527 5.874987 2.437019 3.842451 15 C 3.712939 3.807556 5.596034 2.954755 5.048654 16 C 1.735187 4.223310 7.158521 2.932265 4.259155 17 C 1.713355 6.330187 9.522014 4.977405 5.915258 18 C 2.540889 6.344951 8.774483 4.073719 5.332216 19 C 8.184030 11.569172 12.247805 7.977886 9.158267 20 C 3.980067 7.628969 9.473484 4.750996 6.042133 21 C 4.696024 8.720208 10.830562 6.075068 7.040335 22 C 6.069950 9.945460 11.627288 6.961480 7.949148 23 C 6.759905 10.211329 11.208177 6.764272 7.990902 24 C 6.292590 9.302466 9.903031 5.605952 7.126380 25 C 4.977759 7.982931 8.964913 4.467700 6.102931 26 C 5.259496 2.373014 3.623582 2.356324 3.013412 27 C 6.418113 3.622230 2.346423 2.646540 3.655728 28 C 7.587479 4.076257 1.342347 4.031676 4.673269 29 C 7.833086 3.615181 2.350270 4.944158 5.147453 30 C 6.919186 2.342432 3.607214 4.794723 4.710792 31 C 5.598938 1.353145 4.065700 3.683530 3.680831 32 H 7.988155 6.923584 6.819303 4.781732 3.122521 33 H 6.778649 3.420467 5.031755 4.284743 2.135278 34 H 4.104730 4.776693 5.736384 0.976743 3.226661 35 H 2.842043 2.284636 6.223756 3.354869 4.113399 36 H 2.448293 7.240437 10.601748 6.041252 6.839107 37 H 4.419990 8.731483 11.360834 6.578574 7.294737 38 H 6.767159 10.808582 12.676618 7.983867 8.800338 39 H 7.118227 9.742158 9.741297 5.792644 7.451189 40 H 4.921296 7.361800 7.953670 3.615774 5.600768 41 H 6.556095 4.511077 2.589298 2.247397 3.768670 42 H 8.866829 4.503122 2.594367 5.988346 6.116448 43 H 7.359817 2.554423 4.507282 5.764140 5.441628 44 H 4.149891 2.310159 6.143989 3.358791 2.072646 45 H 3.491397 3.838473 6.765822 2.722264 2.042161 46 H 4.205785 4.649472 5.472876 2.618294 5.172280 47 H 3.463375 4.388217 6.570840 3.938013 5.954073 48 H 4.608656 3.470423 4.877695 3.354514 5.254031 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432707 6.421984 0.000000 9 N 9.167882 11.250891 7.627892 0.000000 10 C 1.320751 1.357191 5.724961 9.937434 0.000000 11 C 2.201712 1.320921 5.658060 11.327537 2.085035 12 C 2.430045 3.599429 3.369503 10.037834 3.468639 13 C 3.295631 4.406516 2.967146 10.005780 4.286201 14 C 4.604417 5.890078 2.476140 10.045524 5.721691 15 C 5.732887 6.922343 3.169619 10.357283 6.774185 16 C 4.703133 6.422223 1.304069 8.888479 5.974162 17 C 6.016664 8.029653 2.305341 7.756307 7.332726 18 C 5.229316 7.356197 1.377481 6.858899 6.534018 19 C 8.234067 10.375681 6.482780 1.162331 9.088838 20 C 5.617020 7.854541 2.461083 5.390125 6.837874 21 C 6.532493 8.786128 3.730600 4.829832 7.710073 22 C 7.256508 9.507048 4.874953 3.508159 8.325483 23 C 7.178984 9.386472 5.085958 2.591289 8.153332 24 C 6.353588 8.517296 4.248166 3.509501 7.328889 25 C 5.520157 7.712400 2.867504 4.831652 6.629992 26 C 4.026897 4.366232 4.423737 11.341228 4.654990 27 C 4.401370 4.470752 5.181132 11.509710 4.777742 28 C 5.487567 5.048503 6.530434 12.823737 5.627077 29 C 6.179157 5.509484 7.204390 13.913097 6.302363 30 C 5.919163 5.420660 6.684939 13.783884 6.209292 31 C 4.911714 4.869177 5.359638 12.563989 5.435417 32 H 2.099964 2.150013 6.343739 9.637437 1.081812 33 H 3.230455 2.148390 6.153128 12.272726 3.145201 34 H 3.239205 5.016513 1.915226 8.159878 4.374941 35 H 5.082500 6.127469 3.320759 10.942017 6.139299 36 H 6.885773 8.919593 3.349169 7.712393 8.186269 37 H 6.903037 9.112942 4.071767 5.633644 8.106120 38 H 8.089218 10.321484 5.833798 3.489793 9.127111 39 H 6.612095 8.660260 4.888194 3.492684 7.465548 40 H 5.106313 7.190733 2.519939 5.646309 6.192246 41 H 4.190410 4.534429 4.924463 10.702245 4.578462 42 H 7.126996 6.235600 8.277836 14.915008 7.128086 43 H 6.715605 6.093723 7.445779 14.696237 6.979260 44 H 3.257741 3.958139 4.082525 10.968936 4.115929 45 H 2.515380 4.185040 2.759195 9.212351 3.745355 46 H 5.631210 6.950423 2.986333 9.629686 6.655982 47 H 6.631673 7.912925 3.468296 10.537649 7.735494 48 H 6.078907 6.931772 4.176432 11.319066 6.977636 11 12 13 14 15 11 C 0.000000 12 C 2.521871 0.000000 13 C 3.376538 1.552397 0.000000 14 C 4.787701 2.542295 1.564006 0.000000 15 C 5.880983 3.914509 2.559521 1.532902 0.000000 16 C 5.443590 2.965456 2.519293 1.503169 2.479273 17 C 7.205462 4.782397 4.812478 3.912269 4.669823 18 C 6.664825 4.379521 4.265427 3.667799 4.343456 19 C 10.365982 8.961027 8.922405 8.914774 9.256527 20 C 7.379210 5.359544 5.278035 4.930212 5.474256 21 C 8.372947 6.405192 6.524657 6.142686 6.763633 22 C 9.251400 7.484132 7.590642 7.340286 7.878860 23 C 9.248098 7.672086 7.623008 7.538119 7.927632 24 C 8.357972 6.825594 6.590675 6.593847 6.867443 25 C 7.380990 5.626822 5.335141 5.232167 5.557866 26 C 3.298511 2.514215 1.523577 2.534634 2.995326 27 C 3.715538 3.581480 2.532380 3.619859 3.661986 28 C 4.379190 4.721706 3.806811 4.767105 4.655393 29 C 4.687712 5.080768 4.350507 5.121816 5.094900 30 C 4.358260 4.392346 3.848281 4.420287 4.636208 31 C 3.667636 3.108357 2.562043 3.123455 3.614982 32 H 3.129842 4.455190 5.212031 6.625422 7.624775 33 H 1.081178 2.857385 3.579652 4.861534 5.901356 34 H 4.378960 2.657120 1.921961 2.475972 3.068859 35 H 4.904644 2.737497 2.167646 1.093602 2.154212 36 H 8.124715 5.740393 5.871777 4.948579 5.669384 37 H 8.619711 6.560833 6.817930 6.309394 7.041054 38 H 10.091699 8.347266 8.553594 8.271850 8.857518 39 H 8.604002 7.281104 6.931213 7.069758 7.210105 40 H 6.826506 5.136076 4.615959 4.607001 4.786429 41 H 4.003450 3.821818 2.723782 3.860113 3.813778 42 H 5.520009 6.128684 5.434352 6.172797 6.059307 43 H 5.007389 5.073219 4.697539 5.095315 5.349519 44 H 2.723469 1.091316 2.188169 2.813054 4.223482 45 H 3.300827 1.091453 2.176489 2.731044 4.174186 46 H 6.060767 4.218439 2.781334 2.167862 1.092443 47 H 6.834323 4.708121 3.511275 2.170684 1.092973 48 H 5.862041 4.237242 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735481 6.607681 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719644 3.026246 2.501490 3.716134 1.402242 22 C 5.975444 4.403588 3.772379 2.451178 2.423296 23 C 6.322856 5.203691 4.267625 1.428957 2.798838 24 C 5.540657 4.941974 3.762319 2.451604 2.423591 25 C 4.157490 3.762155 2.485095 3.717191 1.401621 26 C 3.860761 6.240900 5.750921 10.286362 6.758526 27 C 4.869057 7.231766 6.548129 10.520069 7.364668 28 C 6.123421 8.524277 7.900751 11.855018 8.744370 29 C 6.573608 8.983662 8.547366 12.904731 9.541986 30 C 5.868580 8.213063 7.959341 12.724441 9.089802 31 C 4.527046 6.851258 6.606909 11.483763 7.761480 32 H 6.758530 7.930711 7.043814 8.882573 7.136750 33 H 5.722539 7.619967 7.213241 11.281421 8.075557 34 H 2.430956 4.179086 3.163856 7.097581 3.775253 35 H 2.118737 4.261010 4.330079 9.797715 5.699552 36 H 3.489918 1.080586 2.214890 6.603707 2.938924 37 H 4.826186 2.738208 2.728271 4.581821 2.162382 38 H 6.863469 5.067059 4.646696 2.673227 3.406842 39 H 6.182876 5.881434 4.632026 2.674418 3.407154 40 H 3.778454 4.032856 2.685236 4.591847 2.151397 41 H 4.886262 7.128789 6.269240 9.755598 6.899045 42 H 7.638088 10.050613 9.624049 13.922548 10.612539 43 H 6.513910 8.773876 8.661448 13.618661 9.866636 44 H 3.379842 5.136002 5.003898 9.876001 6.124078 45 H 2.551911 3.918838 3.530729 8.121777 4.475400 46 H 2.763979 4.793455 4.183917 8.566041 5.079270 47 H 2.689683 4.480804 4.392784 9.428155 5.578144 48 H 3.434282 5.703983 5.399763 10.234441 6.521949 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426822 1.400862 0.000000 25 C 2.414528 2.788912 2.410298 1.385655 0.000000 26 C 8.032246 9.073195 9.026367 7.917271 6.706584 27 C 8.697552 9.605099 9.358694 8.136144 7.051331 28 C 10.080346 10.988210 10.717688 9.473456 8.413023 29 C 10.841522 11.849039 11.704907 10.515439 9.373688 30 C 10.323877 11.431267 11.449933 10.355110 9.124463 31 C 8.970079 10.101222 10.181089 9.138486 7.876136 32 H 7.917226 8.365077 8.089098 7.319507 6.812164 33 H 9.096721 10.059796 10.113527 9.206218 8.149351 34 H 5.106740 6.000208 5.844637 4.726416 3.533588 35 H 6.800752 8.070076 8.397957 7.541053 6.166346 36 H 2.928520 4.248985 5.272021 5.286247 4.290060 37 H 1.085087 2.132821 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158354 3.409019 3.873519 39 H 3.873716 3.409324 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394010 2.142933 1.084233 41 H 8.249601 9.042499 8.664808 7.390222 6.406717 42 H 11.918934 12.915461 12.742525 11.532540 10.412699 43 H 11.054211 12.213809 12.315566 11.266712 10.003449 44 H 7.090856 8.248149 8.557969 7.779324 6.543233 45 H 5.418957 6.518608 6.814159 6.092890 4.902403 46 H 6.434521 7.421078 7.300057 6.144439 4.914849 47 H 6.773552 7.929203 8.084594 7.121578 5.810540 48 H 7.826557 8.928640 8.928151 7.816274 6.534871 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395957 2.380279 2.723385 2.395500 1.384939 32 H 5.626314 5.611807 6.434431 7.199648 7.211717 33 H 3.139094 3.651127 4.059748 4.058444 3.593007 34 H 3.193686 3.609097 4.993779 5.875527 5.632161 35 H 2.761126 4.038796 4.995882 5.052049 4.099010 36 H 7.294959 8.307921 9.595262 10.023949 9.208583 37 H 8.336527 9.142943 10.512583 11.159998 10.517934 38 H 10.052525 10.629922 12.015180 12.846573 12.382705 39 H 8.139603 8.173574 9.456788 10.591371 10.572985 40 H 5.885294 6.113571 7.452935 8.462789 8.305588 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411441 3.870182 3.380227 2.164331 1.084430 44 H 2.738362 3.986808 4.924685 4.980569 4.046574 45 H 3.459716 4.486824 5.711446 6.134234 5.429872 46 H 3.321292 3.651946 4.734081 5.439960 5.222889 47 H 4.004647 4.723697 5.636631 5.958199 5.404405 48 H 2.663039 3.187349 3.924801 4.234175 3.847353 31 32 33 34 35 31 C 0.000000 32 H 6.474741 0.000000 33 H 3.096640 4.161173 0.000000 34 H 4.431782 5.006260 4.955054 0.000000 35 H 2.827929 7.117711 4.774111 3.479570 0.000000 36 H 7.848879 8.734544 8.544523 5.221370 5.204331 37 H 9.140935 8.379633 9.278441 5.636656 6.814504 38 H 11.036708 9.124248 10.903831 7.024768 8.939322 39 H 9.433594 7.367260 9.477094 5.013445 8.079080 40 H 7.116493 6.442482 7.555964 2.745165 5.623866 41 H 3.368759 5.269165 4.209906 3.169422 4.519594 42 H 3.389588 7.981370 4.825459 6.929592 6.059130 43 H 2.135596 8.002032 4.102810 6.553202 4.570974 44 H 2.802976 5.152989 2.684240 3.639716 2.561260 45 H 4.102921 4.594123 3.789912 2.552691 3.023437 46 H 4.246934 7.399134 6.235506 2.645293 3.062039 47 H 4.425975 8.583117 6.822668 3.878724 2.513590 48 H 3.064514 7.871964 5.722034 3.742022 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306241 0.000000 38 H 4.708677 2.457353 0.000000 39 H 6.300847 4.958543 4.304358 0.000000 40 H 4.762380 4.299319 4.957738 2.473261 0.000000 41 H 8.205808 8.805904 10.089070 7.325669 5.423850 42 H 11.086977 12.243178 13.918264 11.567070 9.481688 43 H 9.720080 11.164949 13.133951 11.536921 9.226433 44 H 6.026936 7.105302 9.057718 8.292724 6.097796 45 H 4.824246 5.524313 7.339413 6.662767 4.587159 46 H 5.804908 6.869982 8.446139 6.371976 4.036495 47 H 5.371499 6.958570 8.857945 7.541257 5.154884 48 H 6.700664 8.106390 9.918054 8.081850 5.697029 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953017 2.522812 0.000000 44 H 4.472758 5.980394 4.525142 0.000000 45 H 4.562842 7.193157 6.080593 1.772827 0.000000 46 H 3.490851 6.395499 6.058335 4.762406 4.401566 47 H 4.892011 6.872574 5.984580 4.908074 4.821360 48 H 3.550088 5.131427 4.545190 4.413757 4.734834 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305668 0.0724291 0.0656209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9870850768 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= 0.000020 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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2936. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 3009 2537. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2936. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 2741 2595. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 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 -0.000000086 0.000000096 -0.000000200 2 9 0.000000229 0.000000694 0.000000411 3 9 0.000000123 0.000000845 0.000000172 4 8 -0.000000018 0.000000113 0.000000038 5 7 0.000000354 0.000000024 0.000000481 6 7 0.000000146 -0.000000202 0.000000440 7 7 0.000000368 -0.000000028 0.000000739 8 7 -0.000000159 -0.000000069 -0.000000210 9 7 -0.000000396 -0.000001526 -0.000000751 10 6 0.000000299 -0.000000303 0.000000708 11 6 0.000000243 0.000000118 0.000000671 12 6 0.000000109 0.000000132 0.000000383 13 6 0.000000030 0.000000220 0.000000115 14 6 -0.000000036 0.000000398 -0.000000027 15 6 -0.000000096 0.000000507 -0.000000290 16 6 0.000000024 0.000000029 -0.000000088 17 6 -0.000000147 -0.000000277 -0.000000187 18 6 -0.000000057 -0.000000319 -0.000000469 19 6 -0.000000551 -0.000001196 -0.000000846 20 6 -0.000000189 -0.000000586 -0.000000406 21 6 -0.000000199 -0.000000845 -0.000000309 22 6 -0.000000186 -0.000001114 -0.000000531 23 6 -0.000000244 -0.000001098 -0.000000582 24 6 -0.000000299 -0.000000829 -0.000000425 25 6 -0.000000187 -0.000000610 -0.000000473 26 6 0.000000114 0.000000532 0.000000219 27 6 0.000000054 0.000000594 0.000000185 28 6 0.000000174 0.000000785 0.000000243 29 6 0.000000187 0.000001015 0.000000359 30 6 0.000000224 0.000000972 0.000000428 31 6 0.000000229 0.000000692 0.000000397 32 1 0.000000290 -0.000000422 0.000000657 33 1 0.000000380 0.000000310 0.000000758 34 1 -0.000000021 0.000000006 -0.000000174 35 1 0.000000045 0.000000444 0.000000067 36 1 -0.000000193 -0.000000386 -0.000000253 37 1 -0.000000226 -0.000000826 -0.000000336 38 1 -0.000000313 -0.000001247 -0.000000544 39 1 -0.000000354 -0.000000802 -0.000000650 40 1 -0.000000230 -0.000000389 -0.000000456 41 1 0.000000048 0.000000425 0.000000035 42 1 0.000000246 0.000001190 0.000000421 43 1 0.000000294 0.000001111 0.000000533 44 1 0.000000238 0.000000229 0.000000476 45 1 0.000000141 -0.000000088 0.000000259 46 1 -0.000000174 0.000000406 -0.000000385 47 1 -0.000000157 0.000000563 -0.000000394 48 1 -0.000000073 0.000000710 -0.000000210 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001526 RMS 0.000000480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000220 RMS 0.000000035 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= 2.00D-11 DEPred=-4.28D-12 R=-4.68D+00 Trust test=-4.68D+00 RLast= 4.66D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00208 0.00314 0.00342 0.00420 0.00693 Eigenvalues --- 0.00849 0.00956 0.01331 0.01483 0.01655 Eigenvalues --- 0.01805 0.01915 0.02037 0.02072 0.02078 Eigenvalues --- 0.02139 0.02150 0.02169 0.02184 0.02194 Eigenvalues --- 0.02203 0.02211 0.02219 0.02236 0.02242 Eigenvalues --- 0.02261 0.02269 0.02286 0.02295 0.02405 Eigenvalues --- 0.02449 0.02500 0.03199 0.04546 0.04780 Eigenvalues --- 0.04888 0.05064 0.05448 0.05546 0.05598 Eigenvalues --- 0.05845 0.05929 0.06537 0.06701 0.07449 Eigenvalues --- 0.07472 0.08510 0.08659 0.09840 0.12720 Eigenvalues --- 0.14921 0.15364 0.15819 0.15903 0.15961 Eigenvalues --- 0.15993 0.16001 0.16002 0.16010 0.16019 Eigenvalues --- 0.16028 0.16098 0.16137 0.16943 0.18126 Eigenvalues --- 0.19091 0.19489 0.20764 0.21668 0.22109 Eigenvalues --- 0.22191 0.22859 0.23070 0.23505 0.23795 Eigenvalues --- 0.24234 0.24562 0.24804 0.24900 0.25010 Eigenvalues --- 0.25114 0.25378 0.25755 0.26233 0.26706 Eigenvalues --- 0.27493 0.28591 0.29548 0.29970 0.30756 Eigenvalues --- 0.32719 0.33564 0.34462 0.34500 0.34552 Eigenvalues --- 0.34685 0.34731 0.34786 0.35066 0.35349 Eigenvalues --- 0.35419 0.35446 0.35482 0.35496 0.35556 Eigenvalues --- 0.35679 0.35915 0.35996 0.36440 0.37006 Eigenvalues --- 0.39749 0.40964 0.41539 0.42242 0.42531 Eigenvalues --- 0.42975 0.44035 0.45490 0.45689 0.46795 Eigenvalues --- 0.46915 0.46964 0.47452 0.47718 0.47839 Eigenvalues --- 0.48076 0.48761 0.49269 0.51544 0.51823 Eigenvalues --- 0.52971 0.54203 0.54352 0.56791 0.59576 Eigenvalues --- 0.62415 0.68012 1.26607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 219 218 217 216 215 214 213 212 211 210 RFO step: Lambda=-2.21186951D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08477192D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001855 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 -0.00000 0.00000 -0.00000 -0.00000 3.27903 R2 3.23777 0.00000 0.00000 0.00000 0.00000 3.23777 R3 2.55707 -0.00000 0.00000 -0.00000 -0.00000 2.55707 R4 2.53667 0.00000 0.00000 -0.00000 -0.00000 2.53667 R5 2.64916 -0.00000 0.00000 0.00000 0.00000 2.64916 R6 1.84578 -0.00000 0.00000 -0.00000 -0.00000 1.84578 R7 2.54818 -0.00000 0.00000 -0.00000 -0.00000 2.54818 R8 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R9 2.72919 0.00000 0.00000 0.00000 0.00000 2.72919 R10 2.49586 -0.00000 0.00000 0.00000 0.00000 2.49586 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49618 0.00000 0.00000 0.00000 0.00000 2.49618 R13 2.46433 -0.00000 0.00000 -0.00000 -0.00000 2.46433 R14 2.60306 -0.00000 0.00000 -0.00000 -0.00000 2.60306 R15 2.19649 0.00000 0.00000 0.00000 0.00000 2.19649 R16 2.04433 0.00000 0.00000 0.00000 0.00000 2.04433 R17 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R18 2.93360 0.00000 0.00000 0.00000 0.00000 2.93360 R19 2.06229 -0.00000 0.00000 -0.00000 -0.00000 2.06229 R20 2.06255 -0.00000 0.00000 -0.00000 -0.00000 2.06255 R21 2.95554 -0.00000 0.00000 -0.00000 -0.00000 2.95554 R22 2.87914 -0.00000 0.00000 -0.00000 -0.00000 2.87914 R23 2.89676 0.00000 0.00000 0.00000 0.00000 2.89676 R24 2.84058 -0.00000 0.00000 -0.00000 -0.00000 2.84058 R25 2.06661 -0.00000 0.00000 -0.00000 -0.00000 2.06661 R26 2.06442 -0.00000 0.00000 -0.00000 -0.00000 2.06442 R27 2.06542 -0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06500 -0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59094 0.00000 0.00000 0.00000 0.00000 2.59095 R30 2.04201 0.00000 0.00000 0.00000 0.00000 2.04201 R31 2.77577 0.00000 0.00000 0.00000 0.00000 2.77577 R32 2.70034 -0.00000 0.00000 -0.00000 -0.00000 2.70034 R33 2.64985 0.00000 0.00000 0.00000 0.00000 2.64985 R34 2.64868 0.00000 0.00000 -0.00000 -0.00000 2.64868 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05052 0.00000 0.00000 -0.00000 -0.00000 2.05052 R37 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64725 -0.00000 0.00000 -0.00000 -0.00000 2.64725 R40 2.61851 -0.00000 0.00000 0.00000 0.00000 2.61851 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 2.63625 -0.00000 0.00000 -0.00000 -0.00000 2.63625 R44 2.63798 -0.00000 0.00000 -0.00000 -0.00000 2.63798 R45 2.61936 -0.00000 0.00000 -0.00000 -0.00000 2.61936 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61876 0.00000 0.00000 0.00000 0.00000 2.61876 R48 2.62818 0.00000 0.00000 -0.00000 -0.00000 2.62818 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61715 0.00000 0.00000 0.00000 0.00000 2.61715 R51 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56465 -0.00000 0.00000 -0.00000 -0.00000 1.56465 A2 1.85758 0.00000 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D103 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D104 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D105 -0.01260 0.00000 0.00000 0.00000 0.00000 -0.01260 D106 3.12606 0.00000 0.00000 0.00000 0.00000 3.12607 D107 -3.13848 0.00000 0.00000 -0.00000 -0.00000 -3.13848 D108 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D109 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D110 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D111 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D112 -3.14090 -0.00000 0.00000 -0.00000 -0.00000 -3.14090 D113 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14117 D114 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D115 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D116 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D117 0.00007 -0.00000 0.00000 -0.00000 -0.00000 0.00007 D118 -3.14079 -0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D120 0.00106 -0.00000 0.00000 0.00000 0.00000 0.00106 D121 3.13842 0.00000 0.00000 0.00000 0.00000 3.13842 D122 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D123 -0.00389 -0.00000 0.00000 0.00000 0.00000 -0.00389 D124 3.14058 -0.00000 0.00000 -0.00000 -0.00000 3.14058 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=-8.093975D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963928 7.975241 6.692541 2 9 0 -2.001262 10.812195 2.800645 3 9 0 2.380787 9.369804 -0.041612 4 8 0 1.081695 8.427959 4.472779 5 7 0 1.113063 11.199954 5.092887 6 7 0 2.115472 10.928011 5.952833 7 7 0 2.702498 12.609290 4.559571 8 7 0 -0.488441 7.381192 6.490050 9 7 0 3.763518 4.213857 11.973989 10 6 0 3.041953 11.797877 5.593181 11 6 0 1.480435 12.199211 4.271074 12 6 0 -0.110828 10.433503 5.113686 13 6 0 -0.055747 9.193712 4.181044 14 6 0 -1.351871 8.340597 4.376924 15 6 0 -1.362352 7.116078 3.454843 16 6 0 -1.474213 7.892845 5.806633 17 6 0 -2.183559 7.277743 8.049046 18 6 0 -0.863939 7.033000 7.768806 19 6 0 2.979739 4.694526 11.262890 20 6 0 0.123598 6.439556 8.679950 21 6 0 -0.114779 6.363637 10.059694 22 6 0 0.815687 5.790146 10.909668 23 6 0 2.015252 5.284740 10.389201 24 6 0 2.268882 5.362444 9.013684 25 6 0 1.328769 5.935276 8.172204 26 6 0 0.065413 9.648016 2.731832 27 6 0 1.181925 9.294126 1.974003 28 6 0 1.294464 9.726217 0.661786 29 6 0 0.328215 10.510796 0.052513 30 6 0 -0.790364 10.871017 0.796336 31 6 0 -0.900857 10.438655 2.107408 32 1 0 3.995473 11.851807 6.101322 33 1 0 0.834203 12.593221 3.499007 34 1 0 0.907117 7.988424 5.327389 35 1 0 -2.211777 8.973385 4.140056 36 1 0 -2.733602 7.070148 8.955701 37 1 0 -1.028487 6.771431 10.479521 38 1 0 0.624269 5.738247 11.976018 39 1 0 3.197567 4.971642 8.611801 40 1 0 1.519917 5.989517 7.106332 41 1 0 1.956951 8.682328 2.418511 42 1 0 0.450731 10.829919 -0.976328 43 1 0 -1.578966 11.482778 0.372258 44 1 0 -0.940220 11.085502 4.834441 45 1 0 -0.254944 10.108846 6.145721 46 1 0 -0.479323 6.499206 3.636946 47 1 0 -2.254902 6.511471 3.634831 48 1 0 -1.362593 7.423914 2.406348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911404 0.000000 3 F 8.709742 5.418604 0.000000 4 O 4.636741 4.240900 4.791079 0.000000 5 N 5.438706 3.886354 5.596396 2.840682 0.000000 6 N 5.921683 5.186251 6.199336 3.083750 1.348438 7 N 7.624458 5.333735 5.636368 4.485317 2.190196 8 N 2.553808 5.260430 7.406055 2.762323 4.370334 9 N 9.343459 12.685464 13.148019 9.012157 10.157757 10 C 7.203592 5.848405 6.171188 4.056385 2.080486 11 C 6.592252 4.025939 5.235975 3.797634 1.344936 12 C 4.083628 3.011197 5.823804 2.419728 1.444226 13 C 4.031105 2.882710 4.878374 1.401878 2.494510 14 C 2.845047 3.002526 5.874986 2.437019 3.842451 15 C 3.712936 3.807554 5.596031 2.954757 5.048654 16 C 1.735187 4.223310 7.158519 2.932265 4.259155 17 C 1.713355 6.330190 9.522013 4.977406 5.915263 18 C 2.540889 6.344954 8.774481 4.073720 5.332221 19 C 8.184030 11.569176 12.247806 7.977889 9.158275 20 C 3.980067 7.628973 9.473483 4.750998 6.042139 21 C 4.696023 8.720222 10.830571 6.075080 7.040364 22 C 6.069949 9.945473 11.627296 6.961491 7.949175 23 C 6.759906 10.211334 11.208177 6.764275 7.990910 24 C 6.292592 9.302461 9.903022 5.605945 7.126366 25 C 4.977761 7.982925 8.964903 4.467690 6.102913 26 C 5.259496 2.373014 3.623582 2.356324 3.013413 27 C 6.418112 3.622230 2.346423 2.646540 3.655730 28 C 7.587478 4.076257 1.342347 4.031676 4.673272 29 C 7.833085 3.615181 2.350270 4.944157 5.147456 30 C 6.919186 2.342432 3.607214 4.794723 4.710795 31 C 5.598939 1.353145 4.065700 3.683530 3.680834 32 H 7.988152 6.923589 6.819325 4.781736 3.122521 33 H 6.778658 3.420472 5.031731 4.284728 2.135277 34 H 4.104729 4.776692 5.736383 0.976743 3.226659 35 H 2.842042 2.284636 6.223756 3.354870 4.113400 36 H 2.448293 7.240439 10.601747 6.041253 6.839113 37 H 4.419989 8.731506 11.360850 6.578594 7.294784 38 H 6.767158 10.808600 12.676632 7.983883 8.800378 39 H 7.118229 9.742147 9.741279 5.792629 7.451160 40 H 4.921299 7.361784 7.953650 3.615749 5.600727 41 H 6.556094 4.511077 2.589298 2.247397 3.768670 42 H 8.866828 4.503122 2.594368 5.988346 6.116452 43 H 7.359817 2.554423 4.507282 5.764140 5.441631 44 H 4.149898 2.310158 6.143989 3.358791 2.072647 45 H 3.491400 3.838471 6.765822 2.722264 2.042161 46 H 4.205782 4.649470 5.472874 2.618297 5.172281 47 H 3.463370 4.388215 6.570838 3.938015 5.954073 48 H 4.608653 3.470420 4.877693 3.354517 5.254031 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432707 6.421982 0.000000 9 N 9.167891 11.250895 7.627893 0.000000 10 C 1.320751 1.357191 5.724959 9.937441 0.000000 11 C 2.201712 1.320922 5.658059 11.327543 2.085035 12 C 2.430045 3.599430 3.369507 10.037844 3.468639 13 C 3.295636 4.406514 2.967147 10.005785 4.286204 14 C 4.604419 5.890077 2.476140 10.045525 5.721692 15 C 5.732891 6.922341 3.169619 10.357281 6.774188 16 C 4.703132 6.422222 1.304069 8.888479 5.974160 17 C 6.016664 8.029657 2.305341 7.756307 7.332726 18 C 5.229317 7.356199 1.377481 6.858899 6.534018 19 C 8.234075 10.375685 6.482781 1.162331 9.088843 20 C 5.617024 7.854544 2.461083 5.390125 6.837876 21 C 6.532521 8.786158 3.730603 4.829831 7.710101 22 C 7.256536 9.507076 4.874956 3.508159 8.325511 23 C 7.178991 9.386476 5.085958 2.591288 8.153336 24 C 6.353572 8.517272 4.248164 3.509500 7.328866 25 C 5.520136 7.712373 2.867501 4.831652 6.629966 26 C 4.026906 4.366233 4.423737 11.341231 4.654997 27 C 4.401383 4.470751 5.181131 11.509712 4.777752 28 C 5.487581 5.048505 6.530433 12.823739 5.627091 29 C 6.179170 5.509490 7.204390 13.913099 6.302377 30 C 5.919172 5.420666 6.684940 13.783887 6.209303 31 C 4.911721 4.869182 5.359638 12.563993 5.435425 32 H 2.099964 2.150013 6.343736 9.637443 1.081812 33 H 3.230455 2.148390 6.153127 12.272731 3.145201 34 H 3.239209 5.016507 1.915226 8.159882 4.374940 35 H 5.082500 6.127471 3.320759 10.942018 6.139300 36 H 6.885771 8.919598 3.349169 7.712395 8.186269 37 H 6.903082 9.112993 4.071773 5.633643 8.106168 38 H 8.089258 10.321529 5.833801 3.489793 9.127153 39 H 6.612063 8.660215 4.888191 3.492684 7.465506 40 H 5.106267 7.190680 2.519933 5.646308 6.192194 41 H 4.190424 4.534425 4.924463 10.702247 4.578471 42 H 7.127009 6.235607 8.277836 14.915010 7.128100 43 H 6.715613 6.093731 7.445780 14.696241 6.979270 44 H 3.257739 3.958141 4.082531 10.968947 4.115929 45 H 2.515375 4.185040 2.759199 9.212363 3.745352 46 H 5.631217 6.950420 2.986333 9.629684 6.655986 47 H 6.631676 7.912923 3.468296 10.537645 7.735495 48 H 6.078913 6.931771 4.176432 11.319065 6.977641 11 12 13 14 15 11 C 0.000000 12 C 2.521872 0.000000 13 C 3.376534 1.552397 0.000000 14 C 4.787700 2.542295 1.564006 0.000000 15 C 5.880979 3.914509 2.559521 1.532902 0.000000 16 C 5.443590 2.965457 2.519294 1.503169 2.479273 17 C 7.205469 4.782403 4.812480 3.912269 4.669820 18 C 6.664829 4.379527 4.265429 3.667799 4.343454 19 C 10.365988 8.961037 8.922410 8.914774 9.256525 20 C 7.379215 5.359553 5.278038 4.930212 5.474254 21 C 8.372977 6.405218 6.524671 6.142690 6.763627 22 C 9.251428 7.484157 7.590654 7.340289 7.878855 23 C 9.248104 7.672095 7.623012 7.538120 7.927631 24 C 8.357953 6.825588 6.590670 6.593845 6.867445 25 C 7.380968 5.626812 5.335133 5.232165 5.557869 26 C 3.298507 2.514215 1.523577 2.534634 2.995325 27 C 3.715530 3.581480 2.532380 3.619858 3.661984 28 C 4.379184 4.721707 3.806811 4.767104 4.655391 29 C 4.687709 5.080768 4.350507 5.121815 5.094897 30 C 4.358261 4.392346 3.848281 4.420286 4.636205 31 C 3.667637 3.108357 2.562043 3.123454 3.614980 32 H 3.129842 4.455190 5.212036 6.625423 7.624780 33 H 1.081178 2.857386 3.579643 4.861530 5.901348 34 H 4.378952 2.657121 1.921960 2.475971 3.068860 35 H 4.904645 2.737496 2.167646 1.093602 2.154212 36 H 8.124723 5.740399 5.871779 4.948578 5.669381 37 H 8.619762 6.560873 6.817952 6.309401 7.041046 38 H 10.091741 8.347299 8.553612 8.271855 8.857511 39 H 8.603965 7.281086 6.931200 7.069754 7.210109 40 H 6.826459 5.136047 4.615939 4.606996 4.786437 41 H 4.003439 3.821818 2.723783 3.860113 3.813777 42 H 5.520007 6.128684 5.434352 6.172796 6.059304 43 H 5.007393 5.073219 4.697539 5.095314 5.349516 44 H 2.723473 1.091316 2.188170 2.813056 4.223483 45 H 3.300829 1.091452 2.176489 2.731043 4.174186 46 H 6.060761 4.218441 2.781335 2.167862 1.092443 47 H 6.834320 4.708121 3.511275 2.170683 1.092973 48 H 5.862036 4.237242 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735482 6.607681 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719647 3.026243 2.501491 3.716134 1.402242 22 C 5.975446 4.403587 3.772379 2.451177 2.423296 23 C 6.322857 5.203691 4.267626 1.428957 2.798839 24 C 5.540656 4.941976 3.762320 2.451604 2.423591 25 C 4.157489 3.762158 2.485095 3.717190 1.401621 26 C 3.860761 6.240901 5.750922 10.286365 6.758528 27 C 4.869056 7.231766 6.548129 10.520070 7.364669 28 C 6.123420 8.524276 7.900750 11.855019 8.744371 29 C 6.573607 8.983662 8.547366 12.904733 9.541988 30 C 5.868580 8.213064 7.959342 12.724444 9.089804 31 C 4.527047 6.851260 6.606911 11.483767 7.761482 32 H 6.758527 7.930708 7.043812 8.882577 7.136750 33 H 5.722539 7.619978 7.213247 11.281427 8.075563 34 H 2.430955 4.179086 3.163857 7.097584 3.775256 35 H 2.118737 4.261009 4.330079 9.797716 5.699552 36 H 3.489917 1.080586 2.214891 6.603708 2.938925 37 H 4.826191 2.738202 2.728272 4.581820 2.162382 38 H 6.863471 5.067056 4.646696 2.673227 3.406842 39 H 6.182874 5.881438 4.632027 2.674419 3.407154 40 H 3.778451 4.032861 2.685237 4.591847 2.151397 41 H 4.886261 7.128788 6.269240 9.755599 6.899046 42 H 7.638087 10.050613 9.624049 13.922550 10.612540 43 H 6.513910 8.773878 8.661449 13.618665 9.866638 44 H 3.379846 5.136011 5.003907 9.876012 6.124088 45 H 2.551912 3.918845 3.530737 8.121789 4.475410 46 H 2.763979 4.793451 4.183914 8.566038 5.079267 47 H 2.689683 4.480799 4.392780 9.428152 5.578141 48 H 3.434282 5.703980 5.399761 10.234439 6.521947 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426821 1.400862 0.000000 25 C 2.414528 2.788911 2.410298 1.385655 0.000000 26 C 8.032258 9.073206 9.026370 7.917264 6.706575 27 C 8.697563 9.605109 9.358695 8.136136 7.051321 28 C 10.080357 10.988220 10.717690 9.473448 8.413013 29 C 10.841533 11.849050 11.704909 10.515432 9.373680 30 C 10.323889 11.431279 11.449936 10.355104 9.124455 31 C 8.970092 10.101234 10.181092 9.138480 7.876129 32 H 7.917253 8.365104 8.089101 7.319481 6.812136 33 H 9.096752 10.059824 10.113533 9.206199 8.149331 34 H 5.106752 6.000218 5.844640 4.726410 3.533578 35 H 6.800757 8.070080 8.397958 7.541051 6.166343 36 H 2.928514 4.248981 5.272023 5.286253 4.290066 37 H 1.085087 2.132821 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158354 3.409018 3.873519 39 H 3.873716 3.409324 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394009 2.142933 1.084233 41 H 8.249611 9.042508 8.664809 7.390213 6.406707 42 H 11.918945 12.915471 12.742527 11.532532 10.412690 43 H 11.054224 12.213821 12.315569 11.266706 10.003442 44 H 7.090883 8.248174 8.557980 7.779319 6.543225 45 H 5.418987 6.518635 6.814170 6.092885 4.902393 46 H 6.434514 7.421071 7.300054 6.144442 4.914853 47 H 6.773540 7.929191 8.084591 7.121583 5.810547 48 H 7.826553 8.928636 8.928149 7.816275 6.534873 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395957 2.380279 2.723385 2.395500 1.384939 32 H 5.626324 5.611822 6.434450 7.199666 7.211731 33 H 3.139081 3.651106 4.059727 4.058429 3.592999 34 H 3.193685 3.609096 4.993778 5.875526 5.632160 35 H 2.761126 4.038796 4.995883 5.052049 4.099010 36 H 7.294960 8.307921 9.595262 10.023949 9.208584 37 H 8.336548 9.142961 10.512601 11.160017 10.517955 38 H 10.052542 10.629937 12.015196 12.846589 12.382722 39 H 8.139588 8.173558 9.456772 10.591356 10.572971 40 H 5.885274 6.113549 7.452915 8.462770 8.305570 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910986 3.405548 2.147896 1.084142 2.164335 43 H 3.411440 3.870182 3.380227 2.164331 1.084429 44 H 2.738362 3.986807 4.924685 4.980568 4.046573 45 H 3.459715 4.486824 5.711446 6.134234 5.429871 46 H 3.321291 3.651945 4.734078 5.439957 5.222886 47 H 4.004646 4.723695 5.636629 5.958195 5.404402 48 H 2.663038 3.187348 3.924799 4.234172 3.847350 31 32 33 34 35 31 C 0.000000 32 H 6.474751 0.000000 33 H 3.096634 4.161173 0.000000 34 H 4.431781 5.006261 4.955043 0.000000 35 H 2.827930 7.117712 4.774113 3.479570 0.000000 36 H 7.848880 8.734540 8.544535 5.221371 5.204330 37 H 9.140957 8.379679 9.278493 5.636674 6.814513 38 H 11.036726 9.124291 10.903874 7.024783 8.939328 39 H 9.433581 7.367214 9.477058 5.013432 8.079075 40 H 7.116475 6.442427 7.555919 2.745140 5.623860 41 H 3.368759 5.269181 4.209884 3.169421 4.519594 42 H 3.389588 7.981389 4.825444 6.929591 6.059130 43 H 2.135596 8.002045 4.102808 6.553201 4.570974 44 H 2.802975 5.152987 2.684247 3.639717 2.561262 45 H 4.102920 4.594119 3.789915 2.552693 3.023434 46 H 4.246933 7.399141 6.235495 2.645294 3.062039 47 H 4.425972 8.583120 6.822661 3.878724 2.513590 48 H 3.064511 7.871972 5.722023 3.742022 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306225 0.000000 38 H 4.708670 2.457352 0.000000 39 H 6.300854 4.958543 4.304358 0.000000 40 H 4.762389 4.299320 4.957737 2.473260 0.000000 41 H 8.205808 8.805922 10.089084 7.325652 5.423828 42 H 11.086977 12.243197 13.918280 11.567054 9.481669 43 H 9.720081 11.164971 13.133969 11.536908 9.226416 44 H 6.026945 7.105344 9.057753 8.292709 6.097772 45 H 4.824253 5.524357 7.339449 6.662751 4.587131 46 H 5.804904 6.869972 8.446129 6.371982 4.036506 47 H 5.371493 6.958552 8.857929 7.541268 5.154902 48 H 6.700660 8.106385 9.918048 8.081853 5.697035 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953018 2.522812 0.000000 44 H 4.472758 5.980393 4.525141 0.000000 45 H 4.562843 7.193157 6.080592 1.772827 0.000000 46 H 3.490851 6.395496 6.058333 4.762408 4.401567 47 H 4.892010 6.872571 5.984577 4.908076 4.821359 48 H 3.550088 5.131424 4.545186 4.413758 4.734834 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305668 0.0724291 0.0656208 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9868966201 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= -0.000026 -0.000002 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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 4. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 1614 1398. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 126. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3130 1504. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 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 -0.000000078 0.000000006 -0.000000031 2 9 0.000000198 0.000000701 0.000000394 3 9 0.000000112 0.000000855 0.000000171 4 8 0.000000000 0.000000112 -0.000000072 5 7 0.000000044 -0.000000042 0.000000577 6 7 0.000000302 -0.000000261 0.000000472 7 7 0.000000363 -0.000000035 0.000000817 8 7 -0.000000112 -0.000000135 -0.000000295 9 7 -0.000000446 -0.000001485 -0.000000803 10 6 0.000000241 -0.000000249 0.000000564 11 6 0.000000399 0.000000122 0.000000704 12 6 0.000000286 0.000000060 0.000000307 13 6 0.000000125 0.000000360 0.000000145 14 6 0.000000001 0.000000286 -0.000000045 15 6 -0.000000124 0.000000531 -0.000000252 16 6 -0.000000030 0.000000096 -0.000000154 17 6 -0.000000158 -0.000000225 -0.000000339 18 6 -0.000000205 -0.000000348 -0.000000124 19 6 -0.000000259 -0.000001383 -0.000000602 20 6 -0.000000222 -0.000000569 -0.000000365 21 6 -0.000000253 -0.000000798 -0.000000466 22 6 -0.000000281 -0.000001037 -0.000000510 23 6 -0.000000365 -0.000001043 -0.000000532 24 6 -0.000000329 -0.000000817 -0.000000676 25 6 -0.000000232 -0.000000597 -0.000000496 26 6 0.000000148 0.000000526 0.000000179 27 6 0.000000119 0.000000554 0.000000135 28 6 0.000000095 0.000000838 0.000000219 29 6 0.000000245 0.000000998 0.000000372 30 6 0.000000245 0.000000952 0.000000447 31 6 0.000000157 0.000000771 0.000000286 32 1 0.000000264 -0.000000437 0.000000636 33 1 0.000000341 0.000000350 0.000000754 34 1 -0.000000055 -0.000000047 -0.000000025 35 1 0.000000060 0.000000486 0.000000059 36 1 -0.000000112 -0.000000398 -0.000000306 37 1 -0.000000165 -0.000000803 -0.000000343 38 1 -0.000000280 -0.000001228 -0.000000502 39 1 -0.000000313 -0.000000850 -0.000000629 40 1 -0.000000241 -0.000000416 -0.000000468 41 1 0.000000026 0.000000433 0.000000055 42 1 0.000000252 0.000001186 0.000000438 43 1 0.000000287 0.000001114 0.000000538 44 1 0.000000220 0.000000220 0.000000449 45 1 0.000000102 -0.000000043 0.000000329 46 1 -0.000000145 0.000000420 -0.000000382 47 1 -0.000000158 0.000000555 -0.000000400 48 1 -0.000000068 0.000000714 -0.000000228 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001485 RMS 0.000000479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000120 RMS 0.000000029 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= -3.82D-11 DEPred=-8.09D-12 R= 4.72D+00 Trust test= 4.72D+00 RLast= 6.37D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00208 0.00314 0.00342 0.00420 0.00693 Eigenvalues --- 0.00849 0.00956 0.01331 0.01483 0.01655 Eigenvalues --- 0.01805 0.01915 0.02037 0.02072 0.02078 Eigenvalues --- 0.02139 0.02150 0.02169 0.02184 0.02194 Eigenvalues --- 0.02203 0.02211 0.02219 0.02236 0.02242 Eigenvalues --- 0.02261 0.02269 0.02286 0.02295 0.02405 Eigenvalues --- 0.02449 0.02500 0.03199 0.04546 0.04780 Eigenvalues --- 0.04888 0.05064 0.05448 0.05546 0.05598 Eigenvalues --- 0.05845 0.05929 0.06537 0.06701 0.07449 Eigenvalues --- 0.07472 0.08510 0.08659 0.09840 0.12720 Eigenvalues --- 0.14921 0.15364 0.15819 0.15903 0.15961 Eigenvalues --- 0.15993 0.16001 0.16002 0.16010 0.16019 Eigenvalues --- 0.16028 0.16098 0.16137 0.16943 0.18126 Eigenvalues --- 0.19091 0.19489 0.20764 0.21668 0.22109 Eigenvalues --- 0.22191 0.22859 0.23070 0.23505 0.23795 Eigenvalues --- 0.24234 0.24562 0.24804 0.24900 0.25010 Eigenvalues --- 0.25114 0.25378 0.25755 0.26233 0.26706 Eigenvalues --- 0.27493 0.28591 0.29548 0.29970 0.30756 Eigenvalues --- 0.32719 0.33564 0.34462 0.34500 0.34552 Eigenvalues --- 0.34685 0.34731 0.34786 0.35066 0.35349 Eigenvalues --- 0.35419 0.35446 0.35482 0.35496 0.35556 Eigenvalues --- 0.35679 0.35915 0.35996 0.36440 0.37006 Eigenvalues --- 0.39749 0.40964 0.41539 0.42242 0.42531 Eigenvalues --- 0.42975 0.44035 0.45490 0.45689 0.46795 Eigenvalues --- 0.46915 0.46964 0.47452 0.47718 0.47839 Eigenvalues --- 0.48076 0.48761 0.49269 0.51544 0.51823 Eigenvalues --- 0.52971 0.54203 0.54352 0.56791 0.59576 Eigenvalues --- 0.62415 0.68012 1.26607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 220 219 218 217 216 215 214 213 212 211 RFO step: Lambda=-1.59624676D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08477189D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001542 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 0.00000 0.00000 0.00000 0.00000 3.27903 R2 3.23777 -0.00000 0.00000 -0.00000 -0.00000 3.23777 R3 2.55707 0.00000 0.00000 0.00000 0.00000 2.55707 R4 2.53667 -0.00000 0.00000 0.00000 0.00000 2.53667 R5 2.64916 0.00000 0.00000 -0.00000 -0.00000 2.64916 R6 1.84578 0.00000 0.00000 0.00000 0.00000 1.84578 R7 2.54818 0.00000 0.00000 0.00000 0.00000 2.54818 R8 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R9 2.72919 -0.00000 0.00000 -0.00000 -0.00000 2.72919 R10 2.49586 -0.00000 0.00000 -0.00000 -0.00000 2.49586 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49618 -0.00000 0.00000 -0.00000 -0.00000 2.49618 R13 2.46433 -0.00000 0.00000 -0.00000 -0.00000 2.46433 R14 2.60306 0.00000 0.00000 0.00000 0.00000 2.60306 R15 2.19649 -0.00000 0.00000 -0.00000 -0.00000 2.19649 R16 2.04433 -0.00000 0.00000 -0.00000 -0.00000 2.04433 R17 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R18 2.93360 -0.00000 0.00000 -0.00000 -0.00000 2.93360 R19 2.06229 0.00000 0.00000 0.00000 0.00000 2.06229 R20 2.06255 0.00000 0.00000 0.00000 0.00000 2.06255 R21 2.95554 0.00000 0.00000 0.00000 0.00000 2.95554 R22 2.87914 0.00000 0.00000 0.00000 0.00000 2.87914 R23 2.89676 -0.00000 0.00000 -0.00000 -0.00000 2.89676 R24 2.84058 0.00000 0.00000 0.00000 0.00000 2.84058 R25 2.06661 0.00000 0.00000 0.00000 0.00000 2.06661 R26 2.06442 0.00000 0.00000 -0.00000 -0.00000 2.06442 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59095 -0.00000 0.00000 -0.00000 -0.00000 2.59094 R30 2.04201 -0.00000 0.00000 -0.00000 -0.00000 2.04201 R31 2.77577 -0.00000 0.00000 -0.00000 -0.00000 2.77577 R32 2.70034 0.00000 0.00000 0.00000 0.00000 2.70034 R33 2.64985 -0.00000 0.00000 -0.00000 -0.00000 2.64985 R34 2.64868 0.00000 0.00000 0.00000 0.00000 2.64868 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05052 -0.00000 0.00000 0.00000 0.00000 2.05052 R37 2.64918 0.00000 0.00000 -0.00000 -0.00000 2.64918 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64725 0.00000 0.00000 0.00000 0.00000 2.64725 R40 2.61851 0.00000 0.00000 -0.00000 -0.00000 2.61851 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 2.63625 0.00000 0.00000 -0.00000 -0.00000 2.63625 R44 2.63798 0.00000 0.00000 0.00000 0.00000 2.63798 R45 2.61936 0.00000 0.00000 0.00000 0.00000 2.61936 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61876 -0.00000 0.00000 -0.00000 -0.00000 2.61876 R48 2.62818 -0.00000 0.00000 0.00000 0.00000 2.62818 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61715 -0.00000 0.00000 -0.00000 -0.00000 2.61715 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56465 0.00000 0.00000 0.00000 0.00000 1.56465 A2 1.85758 -0.00000 0.00000 -0.00000 -0.00000 1.85758 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.11036 0.00000 0.00000 0.00000 0.00000 2.11036 A5 2.25826 -0.00000 0.00000 -0.00000 -0.00000 2.25826 A6 1.78747 -0.00000 0.00000 -0.00000 -0.00000 1.78747 A7 1.78454 -0.00000 0.00000 -0.00000 -0.00000 1.78454 A8 1.96018 0.00000 0.00000 -0.00000 -0.00000 1.96018 A9 2.01053 0.00000 0.00000 0.00000 0.00000 2.01053 A10 2.12142 -0.00000 0.00000 -0.00000 -0.00000 2.12142 A11 2.15121 -0.00000 0.00000 -0.00000 -0.00000 2.15121 A12 1.92827 0.00000 0.00000 0.00000 0.00000 1.92827 A13 2.14580 -0.00000 0.00000 -0.00000 -0.00000 2.14580 A14 2.20906 -0.00000 0.00000 -0.00000 -0.00000 2.20906 A15 1.96613 0.00000 0.00000 0.00000 0.00000 1.96613 A16 1.90001 -0.00000 0.00000 -0.00000 -0.00000 1.90001 A17 1.85811 -0.00000 0.00000 0.00000 0.00000 1.85811 A18 1.92877 -0.00000 0.00000 -0.00000 -0.00000 1.92877 A19 1.91261 -0.00000 0.00000 0.00000 0.00000 1.91261 A20 1.89580 -0.00000 0.00000 -0.00000 -0.00000 1.89580 A21 1.91772 0.00000 0.00000 0.00000 0.00000 1.91772 A22 1.92664 -0.00000 0.00000 -0.00000 -0.00000 1.92664 A23 1.87161 -0.00000 0.00000 0.00000 0.00000 1.87161 A24 1.90814 -0.00000 0.00000 -0.00000 -0.00000 1.90814 A25 1.91361 0.00000 0.00000 -0.00000 -0.00000 1.91361 A26 1.92589 0.00000 0.00000 0.00000 0.00000 1.92589 A27 1.94557 0.00000 0.00000 -0.00000 -0.00000 1.94557 A28 1.92735 -0.00000 0.00000 -0.00000 -0.00000 1.92735 A29 1.88481 -0.00000 0.00000 -0.00000 -0.00000 1.88481 A30 1.91094 0.00000 0.00000 0.00000 0.00000 1.91094 A31 1.90346 0.00000 0.00000 0.00000 0.00000 1.90346 A32 1.89059 -0.00000 0.00000 0.00000 0.00000 1.89059 A33 1.92333 -0.00000 0.00000 -0.00000 -0.00000 1.92333 A34 1.92668 0.00000 0.00000 0.00000 0.00000 1.92668 A35 1.93064 0.00000 0.00000 -0.00000 -0.00000 1.93064 A36 1.89681 0.00000 0.00000 0.00000 0.00000 1.89681 A37 1.89567 0.00000 0.00000 -0.00000 -0.00000 1.89567 A38 1.88984 -0.00000 0.00000 0.00000 0.00000 1.88984 A39 1.98237 -0.00000 0.00000 -0.00000 -0.00000 1.98237 A40 2.14282 0.00000 0.00000 0.00000 0.00000 2.14282 A41 2.15772 -0.00000 0.00000 -0.00000 -0.00000 2.15772 A42 1.92753 0.00000 0.00000 0.00000 0.00000 1.92753 A43 2.10674 0.00000 0.00000 0.00000 0.00000 2.10674 A44 2.24865 -0.00000 0.00000 -0.00000 -0.00000 2.24865 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08828 -0.00000 0.00000 -0.00000 -0.00000 2.08828 A47 2.20485 0.00000 0.00000 0.00000 0.00000 2.20485 A48 2.11523 -0.00000 0.00000 -0.00000 -0.00000 2.11523 A49 2.09293 -0.00000 0.00000 -0.00000 -0.00000 2.09293 A50 2.07503 0.00000 0.00000 0.00000 0.00000 2.07503 A51 2.10856 0.00000 0.00000 -0.00000 -0.00000 2.10856 A52 2.09844 -0.00000 0.00000 -0.00000 -0.00000 2.09844 A53 2.07604 -0.00000 0.00000 0.00000 0.00000 2.07604 A54 2.09029 0.00000 0.00000 -0.00000 -0.00000 2.09029 A55 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A56 2.09297 -0.00000 0.00000 0.00000 0.00000 2.09297 A57 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A58 2.09562 0.00000 0.00000 -0.00000 -0.00000 2.09562 A59 2.09378 -0.00000 0.00000 0.00000 0.00000 2.09378 A60 2.09023 0.00000 0.00000 0.00000 0.00000 2.09023 A61 2.09301 -0.00000 0.00000 -0.00000 -0.00000 2.09301 A62 2.09994 0.00000 0.00000 0.00000 0.00000 2.09994 A63 2.10844 -0.00000 0.00000 -0.00000 -0.00000 2.10844 A64 2.08255 -0.00000 0.00000 -0.00000 -0.00000 2.08255 A65 2.09216 0.00000 0.00000 0.00000 0.00000 2.09216 A66 2.09985 -0.00000 0.00000 -0.00000 -0.00000 2.09985 A67 2.14042 0.00000 0.00000 0.00000 0.00000 2.14042 A68 2.04281 -0.00000 0.00000 -0.00000 -0.00000 2.04281 A69 2.09460 -0.00000 0.00000 -0.00000 -0.00000 2.09460 A70 2.08652 -0.00000 0.00000 -0.00000 -0.00000 2.08652 A71 2.10207 0.00000 0.00000 0.00000 0.00000 2.10207 A72 2.07032 -0.00000 0.00000 0.00000 0.00000 2.07032 A73 2.07626 -0.00000 0.00000 -0.00000 -0.00000 2.07625 A74 2.13661 0.00000 0.00000 0.00000 0.00000 2.13661 A75 2.06268 0.00000 0.00000 -0.00000 -0.00000 2.06268 A76 2.10028 -0.00000 0.00000 -0.00000 -0.00000 2.10028 A77 2.12022 0.00000 0.00000 0.00000 0.00000 2.12022 A78 2.08244 0.00000 0.00000 0.00000 0.00000 2.08244 A79 2.11981 -0.00000 0.00000 0.00000 0.00000 2.11981 A80 2.08094 -0.00000 0.00000 -0.00000 -0.00000 2.08094 A81 2.08299 0.00000 0.00000 0.00000 0.00000 2.08299 A82 2.05295 -0.00000 0.00000 -0.00000 -0.00000 2.05295 A83 2.14724 -0.00000 0.00000 -0.00000 -0.00000 2.14724 A84 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 A85 3.14243 -0.00000 0.00000 -0.00000 -0.00000 3.14243 D1 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D2 3.11764 0.00000 0.00000 0.00000 0.00000 3.11764 D3 0.00680 -0.00000 0.00000 -0.00000 -0.00000 0.00680 D4 -3.11241 -0.00000 0.00000 0.00000 0.00000 -3.11241 D5 1.26821 -0.00000 0.00000 -0.00000 -0.00000 1.26821 D6 -0.83759 0.00000 0.00000 -0.00000 -0.00000 -0.83759 D7 -2.93621 -0.00000 0.00000 -0.00000 -0.00000 -2.93621 D8 0.00279 -0.00000 0.00000 0.00000 0.00000 0.00279 D9 3.11014 -0.00000 0.00000 -0.00000 -0.00000 3.11014 D10 -0.00386 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00106 D121 3.13842 -0.00000 0.00000 -0.00000 -0.00000 3.13842 D122 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D123 -0.00389 0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14058 0.00000 0.00000 0.00000 0.00000 3.14058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000096 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-5.768752D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963930 7.975235 6.692537 2 9 0 -2.001262 10.812193 2.800646 3 9 0 2.380793 9.369815 -0.041608 4 8 0 1.081695 8.427954 4.472777 5 7 0 1.113059 11.199951 5.092892 6 7 0 2.115475 10.928001 5.952828 7 7 0 2.702488 12.609295 4.559579 8 7 0 -0.488442 7.381186 6.490046 9 7 0 3.763521 4.213866 11.973990 10 6 0 3.041951 11.797873 5.593177 11 6 0 1.480424 12.199217 4.271086 12 6 0 -0.110830 10.433497 5.113689 13 6 0 -0.055747 9.193709 4.181044 14 6 0 -1.351871 8.340591 4.376920 15 6 0 -1.362349 7.116074 3.454838 16 6 0 -1.474215 7.892838 5.806629 17 6 0 -2.183560 7.277739 8.049043 18 6 0 -0.863940 7.032997 7.768803 19 6 0 2.979740 4.694533 11.262891 20 6 0 0.123597 6.439555 8.679947 21 6 0 -0.114767 6.363664 10.059695 22 6 0 0.815699 5.790175 10.909670 23 6 0 2.015253 5.284744 10.389201 24 6 0 2.268871 5.362421 9.013680 25 6 0 1.328757 5.935251 8.172199 26 6 0 0.065415 9.648017 2.731833 27 6 0 1.181928 9.294130 1.974005 28 6 0 1.294468 9.726225 0.661789 29 6 0 0.328220 10.510804 0.052516 30 6 0 -0.790361 10.871021 0.796339 31 6 0 -0.900856 10.438656 2.107410 32 1 0 3.995474 11.851800 6.101313 33 1 0 0.834186 12.593234 3.499028 34 1 0 0.907116 7.988419 5.327388 35 1 0 -2.211777 8.973380 4.140052 36 1 0 -2.733603 7.070144 8.955699 37 1 0 -1.028466 6.771478 10.479523 38 1 0 0.624291 5.738297 11.976024 39 1 0 3.197546 4.971600 8.611796 40 1 0 1.519895 5.989472 7.106325 41 1 0 1.956954 8.682332 2.418512 42 1 0 0.450738 10.829930 -0.976323 43 1 0 -1.578963 11.482783 0.372262 44 1 0 -0.940223 11.085494 4.834445 45 1 0 -0.254946 10.108837 6.145723 46 1 0 -0.479319 6.499204 3.636941 47 1 0 -2.254898 6.511466 3.634823 48 1 0 -1.362589 7.423912 2.406343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911403 0.000000 3 F 8.709743 5.418604 0.000000 4 O 4.636741 4.240901 4.791079 0.000000 5 N 5.438704 3.886353 5.596394 2.840685 0.000000 6 N 5.921685 5.186250 6.199322 3.083745 1.348438 7 N 7.624455 5.333731 5.636367 4.485322 2.190196 8 N 2.553808 5.260429 7.406056 2.762323 4.370333 9 N 9.343459 12.685460 13.148017 9.012154 10.157748 10 C 7.203593 5.848401 6.171175 4.056384 2.080486 11 C 6.592248 4.025936 5.235982 3.797642 1.344936 12 C 4.083625 3.011198 5.823804 2.419728 1.444226 13 C 4.031105 2.882711 4.878374 1.401878 2.494510 14 C 2.845048 3.002527 5.874987 2.437019 3.842451 15 C 3.712939 3.807555 5.596034 2.954755 5.048654 16 C 1.735187 4.223310 7.158521 2.932265 4.259155 17 C 1.713355 6.330188 9.522014 4.977405 5.915258 18 C 2.540889 6.344952 8.774482 4.073719 5.332217 19 C 8.184030 11.569172 12.247804 7.977885 9.158267 20 C 3.980067 7.628970 9.473483 4.750996 6.042133 21 C 4.696024 8.720211 10.830563 6.075069 7.040339 22 C 6.069950 9.945462 11.627289 6.961481 7.949152 23 C 6.759905 10.211330 11.208176 6.764272 7.990902 24 C 6.292591 9.302465 9.903029 5.605950 7.126376 25 C 4.977760 7.982930 8.964911 4.467698 6.102927 26 C 5.259497 2.373014 3.623582 2.356324 3.013412 27 C 6.418113 3.622230 2.346423 2.646540 3.655729 28 C 7.587480 4.076257 1.342347 4.031676 4.673270 29 C 7.833086 3.615181 2.350270 4.944157 5.147453 30 C 6.919186 2.342432 3.607214 4.794723 4.710793 31 C 5.598939 1.353145 4.065700 3.683530 3.680832 32 H 7.988154 6.923585 6.819305 4.781732 3.122521 33 H 6.778650 3.420469 5.031752 4.284741 2.135278 34 H 4.104730 4.776693 5.736383 0.976743 3.226661 35 H 2.842043 2.284636 6.223756 3.354870 4.113399 36 H 2.448293 7.240438 10.601748 6.041252 6.839107 37 H 4.419990 8.731487 11.360836 6.578578 7.294744 38 H 6.767159 10.808585 12.676620 7.983870 8.800344 39 H 7.118228 9.742156 9.741292 5.792641 7.451183 40 H 4.921297 7.361797 7.953666 3.615769 5.600760 41 H 6.556095 4.511077 2.589298 2.247397 3.768670 42 H 8.866829 4.503122 2.594367 5.988346 6.116449 43 H 7.359818 2.554423 4.507282 5.764140 5.441629 44 H 4.149893 2.310159 6.143989 3.358791 2.072646 45 H 3.491397 3.838473 6.765822 2.722265 2.042161 46 H 4.205785 4.649471 5.472876 2.618294 5.172280 47 H 3.463374 4.388216 6.570840 3.938013 5.954073 48 H 4.608656 3.470422 4.877695 3.354515 5.254031 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432707 6.421983 0.000000 9 N 9.167882 11.250889 7.627892 0.000000 10 C 1.320751 1.357191 5.724961 9.937433 0.000000 11 C 2.201712 1.320922 5.658060 11.327537 2.085035 12 C 2.430045 3.599429 3.369504 10.037835 3.468639 13 C 3.295632 4.406515 2.967146 10.005780 4.286201 14 C 4.604417 5.890078 2.476140 10.045524 5.721691 15 C 5.732887 6.922342 3.169619 10.357282 6.774185 16 C 4.703133 6.422223 1.304069 8.888479 5.974162 17 C 6.016664 8.029653 2.305341 7.756307 7.332725 18 C 5.229316 7.356197 1.377481 6.858899 6.534017 19 C 8.234067 10.375680 6.482780 1.162331 9.088837 20 C 5.617019 7.854541 2.461083 5.390125 6.837873 21 C 6.532497 8.786132 3.730600 4.829831 7.710077 22 C 7.256512 9.507052 4.874954 3.508159 8.325486 23 C 7.178984 9.386471 5.085958 2.591288 8.153331 24 C 6.353584 8.517290 4.248166 3.509500 7.328883 25 C 5.520152 7.712394 2.867504 4.831652 6.629986 26 C 4.026898 4.366232 4.423737 11.341227 4.654991 27 C 4.401372 4.470751 5.181131 11.509709 4.777743 28 C 5.487569 5.048503 6.530434 12.823736 5.627079 29 C 6.179159 5.509485 7.204390 13.913096 6.302365 30 C 5.919164 5.420661 6.684939 13.783883 6.209294 31 C 4.911716 4.869178 5.359638 12.563989 5.435418 32 H 2.099964 2.150013 6.343738 9.637436 1.081812 33 H 3.230455 2.148390 6.153128 12.272726 3.145201 34 H 3.239205 5.016512 1.915226 8.159878 4.374940 35 H 5.082500 6.127469 3.320759 10.942017 6.139299 36 H 6.885772 8.919594 3.349169 7.712394 8.186268 37 H 6.903044 9.112950 4.071768 5.633644 8.106128 38 H 8.089224 10.321490 5.833798 3.489793 9.127117 39 H 6.612088 8.660250 4.888194 3.492684 7.465538 40 H 5.106304 7.190723 2.519937 5.646308 6.192236 41 H 4.190411 4.534427 4.924463 10.702244 4.578462 42 H 7.126998 6.235602 8.277836 14.915007 7.128088 43 H 6.715607 6.093725 7.445779 14.696237 6.979262 44 H 3.257741 3.958139 4.082527 10.968937 4.115929 45 H 2.515380 4.185040 2.759196 9.212353 3.745355 46 H 5.631210 6.950422 2.986333 9.629686 6.655982 47 H 6.631673 7.912924 3.468296 10.537648 7.735493 48 H 6.078907 6.931772 4.176432 11.319066 6.977636 11 12 13 14 15 11 C 0.000000 12 C 2.521871 0.000000 13 C 3.376538 1.552397 0.000000 14 C 4.787701 2.542295 1.564006 0.000000 15 C 5.880982 3.914509 2.559521 1.532902 0.000000 16 C 5.443590 2.965456 2.519294 1.503169 2.479273 17 C 7.205462 4.782398 4.812478 3.912269 4.669823 18 C 6.664825 4.379522 4.265427 3.667799 4.343456 19 C 10.365982 8.961028 8.922405 8.914774 9.256527 20 C 7.379210 5.359545 5.278035 4.930212 5.474256 21 C 8.372951 6.405196 6.524659 6.142687 6.763632 22 C 9.251404 7.484136 7.590643 7.340286 7.878859 23 C 9.248098 7.672087 7.623008 7.538119 7.927632 24 C 8.357968 6.825593 6.590674 6.593846 6.867443 25 C 7.380985 5.626820 5.335139 5.232166 5.557867 26 C 3.298511 2.514215 1.523577 2.534634 2.995326 27 C 3.715537 3.581480 2.532380 3.619859 3.661985 28 C 4.379189 4.721706 3.806811 4.767105 4.655393 29 C 4.687712 5.080768 4.350507 5.121816 5.094900 30 C 4.358261 4.392346 3.848281 4.420287 4.636207 31 C 3.667637 3.108357 2.562043 3.123455 3.614981 32 H 3.129842 4.455190 5.212032 6.625422 7.624775 33 H 1.081178 2.857385 3.579651 4.861534 5.901355 34 H 4.378958 2.657120 1.921961 2.475972 3.068860 35 H 4.904644 2.737497 2.167646 1.093602 2.154212 36 H 8.124716 5.740394 5.871777 4.948579 5.669384 37 H 8.619719 6.560839 6.817934 6.309395 7.041053 38 H 10.091705 8.347271 8.553597 8.271851 8.857517 39 H 8.603994 7.281100 6.931210 7.069757 7.210106 40 H 6.826497 5.136070 4.615955 4.607000 4.786430 41 H 4.003448 3.821817 2.723782 3.860113 3.813778 42 H 5.520009 6.128684 5.434352 6.172797 6.059307 43 H 5.007390 5.073219 4.697539 5.095315 5.349518 44 H 2.723469 1.091316 2.188169 2.813054 4.223482 45 H 3.300827 1.091453 2.176489 2.731044 4.174186 46 H 6.060766 4.218440 2.781334 2.167862 1.092443 47 H 6.834323 4.708121 3.511275 2.170684 1.092973 48 H 5.862040 4.237242 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735481 6.607681 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719645 3.026245 2.501490 3.716134 1.402242 22 C 5.975444 4.403588 3.772379 2.451178 2.423296 23 C 6.322856 5.203691 4.267625 1.428957 2.798838 24 C 5.540657 4.941974 3.762319 2.451604 2.423591 25 C 4.157490 3.762156 2.485095 3.717191 1.401621 26 C 3.860761 6.240900 5.750921 10.286362 6.758526 27 C 4.869057 7.231766 6.548129 10.520068 7.364668 28 C 6.123421 8.524277 7.900750 11.855017 8.744370 29 C 6.573608 8.983662 8.547366 12.904730 9.541986 30 C 5.868580 8.213063 7.959341 12.724441 9.089802 31 C 4.527047 6.851258 6.606910 11.483763 7.761480 32 H 6.758529 7.930710 7.043813 8.882572 7.136749 33 H 5.722539 7.619969 7.213241 11.281421 8.075558 34 H 2.430956 4.179086 3.163856 7.097581 3.775253 35 H 2.118737 4.261010 4.330079 9.797715 5.699552 36 H 3.489918 1.080586 2.214890 6.603707 2.938924 37 H 4.826187 2.738207 2.728271 4.581821 2.162382 38 H 6.863469 5.067059 4.646696 2.673227 3.406842 39 H 6.182875 5.881435 4.632026 2.674418 3.407154 40 H 3.778453 4.032857 2.685236 4.591847 2.151397 41 H 4.886262 7.128788 6.269240 9.755597 6.899045 42 H 7.638088 10.050613 9.624049 13.922547 10.612539 43 H 6.513910 8.773877 8.661448 13.618661 9.866636 44 H 3.379843 5.136003 5.003900 9.876002 6.124080 45 H 2.551911 3.918839 3.530730 8.121779 4.475401 46 H 2.763979 4.793454 4.183916 8.566040 5.079270 47 H 2.689683 4.480803 4.392784 9.428155 5.578144 48 H 3.434282 5.703983 5.399763 10.234441 6.521949 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426822 1.400862 0.000000 25 C 2.414528 2.788912 2.410298 1.385655 0.000000 26 C 8.032248 9.073196 9.026367 7.917269 6.706582 27 C 8.697554 9.605100 9.358693 8.136142 7.051328 28 C 10.080348 10.988211 10.717688 9.473454 8.413020 29 C 10.841524 11.849041 11.704906 10.515437 9.373686 30 C 10.323879 11.431269 11.449933 10.355109 9.124461 31 C 8.970081 10.101224 10.181089 9.138485 7.876135 32 H 7.917229 8.365080 8.089097 7.319500 6.812158 33 H 9.096726 10.059800 10.113527 9.206214 8.149347 34 H 5.106742 6.000209 5.844637 4.726414 3.533585 35 H 6.800753 8.070076 8.397957 7.541053 6.166345 36 H 2.928519 4.248984 5.272021 5.286248 4.290061 37 H 1.085087 2.132821 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158353 3.409018 3.873519 39 H 3.873716 3.409324 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394010 2.142933 1.084233 41 H 8.249602 9.042500 8.664808 7.390219 6.406715 42 H 11.918936 12.915462 12.742525 11.532538 10.412697 43 H 11.054213 12.213811 12.315566 11.266711 10.003448 44 H 7.090860 8.248153 8.557970 7.779322 6.543231 45 H 5.418962 6.518613 6.814160 6.092889 4.902401 46 H 6.434520 7.421078 7.300057 6.144440 4.914850 47 H 6.773550 7.929201 8.084594 7.121579 5.810541 48 H 7.826556 8.928640 8.928151 7.816274 6.534871 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395957 2.380279 2.723385 2.395500 1.384939 32 H 5.626315 5.611808 6.434433 7.199650 7.211720 33 H 3.139093 3.651125 4.059745 4.058443 3.593007 34 H 3.193686 3.609097 4.993779 5.875527 5.632161 35 H 2.761126 4.038796 4.995883 5.052049 4.099010 36 H 7.294959 8.307921 9.595262 10.023949 9.208584 37 H 8.336531 9.142946 10.512585 11.160001 10.517937 38 H 10.052527 10.629924 12.015182 12.846575 12.382708 39 H 8.139600 8.173570 9.456784 10.591368 10.572982 40 H 5.885290 6.113566 7.452931 8.462785 8.305584 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411441 3.870182 3.380227 2.164331 1.084430 44 H 2.738362 3.986807 4.924685 4.980568 4.046574 45 H 3.459716 4.486824 5.711446 6.134234 5.429872 46 H 3.321291 3.651946 4.734080 5.439958 5.222887 47 H 4.004647 4.723697 5.636631 5.958198 5.404404 48 H 2.663039 3.187349 3.924801 4.234174 3.847352 31 32 33 34 35 31 C 0.000000 32 H 6.474742 0.000000 33 H 3.096640 4.161173 0.000000 34 H 4.431781 5.006259 4.955052 0.000000 35 H 2.827929 7.117711 4.774112 3.479570 0.000000 36 H 7.848879 8.734543 8.544524 5.221370 5.204331 37 H 9.140939 8.379640 9.278449 5.636659 6.814506 38 H 11.036711 9.124254 10.903837 7.024770 8.939323 39 H 9.433591 7.367249 9.477087 5.013442 8.079079 40 H 7.116490 6.442471 7.555955 2.745160 5.623865 41 H 3.368759 5.269166 4.209903 3.169421 4.519594 42 H 3.389588 7.981372 4.825457 6.929592 6.059130 43 H 2.135596 8.002035 4.102811 6.553202 4.570974 44 H 2.802975 5.152989 2.684240 3.639716 2.561261 45 H 4.102921 4.594123 3.789912 2.552692 3.023436 46 H 4.246933 7.399134 6.235505 2.645293 3.062039 47 H 4.425974 8.583117 6.822667 3.878724 2.513591 48 H 3.064513 7.871965 5.722033 3.742022 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306238 0.000000 38 H 4.708676 2.457353 0.000000 39 H 6.300848 4.958543 4.304358 0.000000 40 H 4.762382 4.299319 4.957738 2.473261 0.000000 41 H 8.205808 8.805907 10.089071 7.325665 5.423845 42 H 11.086978 12.243181 13.918266 11.567066 9.481684 43 H 9.720081 11.164953 13.133954 11.536918 9.226429 44 H 6.026938 7.105310 9.057724 8.292721 6.097792 45 H 4.824247 5.524320 7.339419 6.662764 4.587154 46 H 5.804908 6.869980 8.446138 6.371977 4.036497 47 H 5.371498 6.958567 8.857942 7.541259 5.154887 48 H 6.700663 8.106389 9.918053 8.081851 5.697031 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953018 2.522812 0.000000 44 H 4.472757 5.980394 4.525142 0.000000 45 H 4.562842 7.193157 6.080593 1.772827 0.000000 46 H 3.490851 6.395498 6.058334 4.762406 4.401566 47 H 4.892011 6.872574 5.984580 4.908075 4.821359 48 H 3.550089 5.131427 4.545188 4.413757 4.734834 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305668 0.0724292 0.0656209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9870861367 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= 0.000022 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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2935. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3627 145. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 740. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2123 320. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 A.U. after 3 cycles NFock= 3 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 -0.000000108 0.000000110 -0.000000237 2 9 0.000000236 0.000000692 0.000000409 3 9 0.000000136 0.000000839 0.000000160 4 8 -0.000000043 0.000000102 0.000000085 5 7 0.000000430 0.000000010 0.000000521 6 7 0.000000079 -0.000000184 0.000000375 7 7 0.000000419 0.000000020 0.000000720 8 7 -0.000000247 -0.000000045 -0.000000190 9 7 -0.000000437 -0.000001500 -0.000000788 10 6 0.000000288 -0.000000332 0.000000741 11 6 0.000000166 0.000000068 0.000000687 12 6 0.000000106 0.000000158 0.000000401 13 6 0.000000018 0.000000204 0.000000084 14 6 -0.000000052 0.000000404 -0.000000014 15 6 -0.000000090 0.000000515 -0.000000296 16 6 0.000000122 0.000000019 -0.000000059 17 6 -0.000000135 -0.000000298 -0.000000139 18 6 0.000000019 -0.000000317 -0.000000536 19 6 -0.000000337 -0.000001327 -0.000000652 20 6 -0.000000198 -0.000000600 -0.000000392 21 6 -0.000000214 -0.000000828 -0.000000364 22 6 -0.000000321 -0.000001055 -0.000000482 23 6 -0.000000311 -0.000001056 -0.000000661 24 6 -0.000000280 -0.000000817 -0.000000563 25 6 -0.000000253 -0.000000576 -0.000000483 26 6 0.000000108 0.000000540 0.000000201 27 6 0.000000023 0.000000605 0.000000204 28 6 0.000000182 0.000000780 0.000000261 29 6 0.000000185 0.000001022 0.000000344 30 6 0.000000203 0.000000980 0.000000444 31 6 0.000000266 0.000000663 0.000000417 32 1 0.000000304 -0.000000420 0.000000656 33 1 0.000000387 0.000000314 0.000000758 34 1 -0.000000014 0.000000020 -0.000000201 35 1 0.000000053 0.000000438 0.000000066 36 1 -0.000000202 -0.000000390 -0.000000249 37 1 -0.000000211 -0.000000833 -0.000000332 38 1 -0.000000298 -0.000001255 -0.000000510 39 1 -0.000000324 -0.000000820 -0.000000642 40 1 -0.000000225 -0.000000396 -0.000000436 41 1 0.000000045 0.000000427 0.000000024 42 1 0.000000247 0.000001193 0.000000413 43 1 0.000000295 0.000001114 0.000000528 44 1 0.000000242 0.000000220 0.000000483 45 1 0.000000145 -0.000000082 0.000000239 46 1 -0.000000179 0.000000404 -0.000000388 47 1 -0.000000154 0.000000564 -0.000000396 48 1 -0.000000074 0.000000703 -0.000000210 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001500 RMS 0.000000481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000129 RMS 0.000000035 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= 1.27D-11 DEPred=-5.77D-12 R=-2.21D+00 Trust test=-2.21D+00 RLast= 5.34D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00208 0.00314 0.00342 0.00420 0.00693 Eigenvalues --- 0.00849 0.00956 0.01331 0.01483 0.01655 Eigenvalues --- 0.01805 0.01915 0.02037 0.02072 0.02078 Eigenvalues --- 0.02139 0.02150 0.02169 0.02184 0.02194 Eigenvalues --- 0.02203 0.02211 0.02219 0.02236 0.02242 Eigenvalues --- 0.02261 0.02269 0.02286 0.02295 0.02405 Eigenvalues --- 0.02449 0.02500 0.03199 0.04546 0.04780 Eigenvalues --- 0.04888 0.05064 0.05448 0.05546 0.05598 Eigenvalues --- 0.05845 0.05929 0.06537 0.06701 0.07449 Eigenvalues --- 0.07472 0.08510 0.08659 0.09840 0.12720 Eigenvalues --- 0.14921 0.15364 0.15819 0.15903 0.15961 Eigenvalues --- 0.15993 0.16001 0.16002 0.16010 0.16019 Eigenvalues --- 0.16028 0.16098 0.16137 0.16943 0.18126 Eigenvalues --- 0.19091 0.19489 0.20764 0.21668 0.22109 Eigenvalues --- 0.22191 0.22859 0.23070 0.23505 0.23795 Eigenvalues --- 0.24234 0.24562 0.24804 0.24900 0.25010 Eigenvalues --- 0.25114 0.25378 0.25755 0.26233 0.26706 Eigenvalues --- 0.27493 0.28591 0.29548 0.29970 0.30756 Eigenvalues --- 0.32719 0.33564 0.34462 0.34500 0.34552 Eigenvalues --- 0.34685 0.34731 0.34786 0.35066 0.35349 Eigenvalues --- 0.35419 0.35446 0.35482 0.35496 0.35556 Eigenvalues --- 0.35679 0.35915 0.35996 0.36440 0.37006 Eigenvalues --- 0.39749 0.40964 0.41539 0.42242 0.42531 Eigenvalues --- 0.42975 0.44035 0.45490 0.45689 0.46795 Eigenvalues --- 0.46915 0.46964 0.47452 0.47718 0.47839 Eigenvalues --- 0.48076 0.48761 0.49269 0.51544 0.51823 Eigenvalues --- 0.52971 0.54203 0.54352 0.56791 0.59576 Eigenvalues --- 0.62415 0.68012 1.26607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 221 220 219 218 217 216 215 214 213 212 RFO step: Lambda=-2.09574100D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08477192D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001706 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 -0.00000 0.00000 -0.00000 -0.00000 3.27903 R2 3.23777 0.00000 0.00000 0.00000 0.00000 3.23777 R3 2.55707 -0.00000 0.00000 -0.00000 -0.00000 2.55707 R4 2.53667 0.00000 0.00000 -0.00000 -0.00000 2.53667 R5 2.64916 -0.00000 0.00000 0.00000 0.00000 2.64916 R6 1.84578 -0.00000 0.00000 -0.00000 -0.00000 1.84578 R7 2.54818 -0.00000 0.00000 -0.00000 -0.00000 2.54818 R8 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R9 2.72919 0.00000 0.00000 0.00000 0.00000 2.72919 R10 2.49586 -0.00000 0.00000 0.00000 0.00000 2.49586 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49618 0.00000 0.00000 0.00000 0.00000 2.49618 R13 2.46433 -0.00000 0.00000 -0.00000 -0.00000 2.46433 R14 2.60306 -0.00000 0.00000 -0.00000 -0.00000 2.60306 R15 2.19649 -0.00000 0.00000 0.00000 0.00000 2.19649 R16 2.04433 0.00000 0.00000 0.00000 0.00000 2.04433 R17 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R18 2.93360 0.00000 0.00000 0.00000 0.00000 2.93360 R19 2.06229 -0.00000 0.00000 -0.00000 -0.00000 2.06229 R20 2.06255 -0.00000 0.00000 -0.00000 -0.00000 2.06255 R21 2.95554 -0.00000 0.00000 -0.00000 -0.00000 2.95554 R22 2.87914 -0.00000 0.00000 -0.00000 -0.00000 2.87914 R23 2.89676 0.00000 0.00000 0.00000 0.00000 2.89676 R24 2.84058 -0.00000 0.00000 -0.00000 -0.00000 2.84058 R25 2.06661 -0.00000 0.00000 -0.00000 -0.00000 2.06661 R26 2.06442 -0.00000 0.00000 -0.00000 -0.00000 2.06442 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06500 -0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59094 0.00000 0.00000 0.00000 0.00000 2.59095 R30 2.04201 0.00000 0.00000 0.00000 0.00000 2.04201 R31 2.77577 0.00000 0.00000 0.00000 0.00000 2.77577 R32 2.70034 0.00000 0.00000 -0.00000 -0.00000 2.70034 R33 2.64985 0.00000 0.00000 0.00000 0.00000 2.64985 R34 2.64868 -0.00000 0.00000 -0.00000 -0.00000 2.64868 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05052 0.00000 0.00000 -0.00000 -0.00000 2.05052 R37 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64725 -0.00000 0.00000 -0.00000 -0.00000 2.64725 R40 2.61851 -0.00000 0.00000 0.00000 0.00000 2.61851 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 2.63625 -0.00000 0.00000 -0.00000 -0.00000 2.63625 R44 2.63798 -0.00000 0.00000 -0.00000 -0.00000 2.63798 R45 2.61936 0.00000 0.00000 -0.00000 -0.00000 2.61936 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61876 0.00000 0.00000 0.00000 0.00000 2.61876 R48 2.62818 0.00000 0.00000 0.00000 0.00000 2.62818 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61715 0.00000 0.00000 0.00000 0.00000 2.61715 R51 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56465 -0.00000 0.00000 -0.00000 -0.00000 1.56465 A2 1.85758 0.00000 0.00000 0.00000 0.00000 1.85758 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.11036 -0.00000 0.00000 -0.00000 -0.00000 2.11036 A5 2.25826 -0.00000 0.00000 0.00000 0.00000 2.25826 A6 1.78747 0.00000 0.00000 0.00000 0.00000 1.78747 A7 1.78454 -0.00000 0.00000 0.00000 0.00000 1.78454 A8 1.96018 0.00000 0.00000 0.00000 0.00000 1.96018 A9 2.01053 -0.00000 0.00000 -0.00000 -0.00000 2.01053 A10 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A11 2.15121 0.00000 0.00000 0.00000 0.00000 2.15121 A12 1.92827 -0.00000 0.00000 -0.00000 -0.00000 1.92827 A13 2.14580 0.00000 0.00000 0.00000 0.00000 2.14580 A14 2.20906 0.00000 0.00000 0.00000 0.00000 2.20906 A15 1.96613 -0.00000 0.00000 -0.00000 -0.00000 1.96613 A16 1.90001 0.00000 0.00000 0.00000 0.00000 1.90001 A17 1.85811 0.00000 0.00000 -0.00000 -0.00000 1.85811 A18 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A19 1.91261 0.00000 0.00000 -0.00000 -0.00000 1.91261 A20 1.89580 -0.00000 0.00000 0.00000 0.00000 1.89580 A21 1.91772 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000102 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-6.961387D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963929 7.975238 6.692540 2 9 0 -2.001262 10.812197 2.800646 3 9 0 2.380785 9.369804 -0.041613 4 8 0 1.081694 8.427958 4.472778 5 7 0 1.113064 11.199953 5.092887 6 7 0 2.115473 10.928008 5.952834 7 7 0 2.702501 12.609287 4.559572 8 7 0 -0.488441 7.381193 6.490050 9 7 0 3.763520 4.213862 11.973990 10 6 0 3.041955 11.797874 5.593181 11 6 0 1.480438 12.199209 4.271074 12 6 0 -0.110827 10.433503 5.113686 13 6 0 -0.055747 9.193712 4.181044 14 6 0 -1.351872 8.340597 4.376924 15 6 0 -1.362353 7.116079 3.454843 16 6 0 -1.474213 7.892845 5.806633 17 6 0 -2.183560 7.277740 8.049045 18 6 0 -0.863939 7.033000 7.768805 19 6 0 2.979740 4.694529 11.262892 20 6 0 0.123598 6.439556 8.679949 21 6 0 -0.114780 6.363635 10.059693 22 6 0 0.815685 5.790145 10.909668 23 6 0 2.015253 5.284742 10.389202 24 6 0 2.268884 5.362448 9.013685 25 6 0 1.328771 5.935280 8.172204 26 6 0 0.065413 9.648017 2.731832 27 6 0 1.181924 9.294126 1.974002 28 6 0 1.294462 9.726217 0.661785 29 6 0 0.328214 10.510796 0.052512 30 6 0 -0.790365 10.871018 0.796336 31 6 0 -0.900857 10.438656 2.107408 32 1 0 3.995475 11.851803 6.101323 33 1 0 0.834207 12.593220 3.499007 34 1 0 0.907116 7.988424 5.327389 35 1 0 -2.211777 8.973386 4.140057 36 1 0 -2.733603 7.070144 8.955700 37 1 0 -1.028490 6.771426 10.479519 38 1 0 0.624267 5.738243 11.976018 39 1 0 3.197570 4.971650 8.611803 40 1 0 1.519920 5.989523 7.106333 41 1 0 1.956950 8.682327 2.418510 42 1 0 0.450730 10.829920 -0.976328 43 1 0 -1.578967 11.482780 0.372259 44 1 0 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6.330191 9.522013 4.977406 5.915265 18 C 2.540889 6.344954 8.774481 4.073720 5.332221 19 C 8.184031 11.569176 12.247806 7.977889 9.158273 20 C 3.980068 7.628973 9.473484 4.750998 6.042138 21 C 4.696023 8.720223 10.830572 6.075081 7.040365 22 C 6.069949 9.945473 11.627297 6.961492 7.949175 23 C 6.759906 10.211333 11.208177 6.764275 7.990908 24 C 6.292592 9.302460 9.903021 5.605944 7.126361 25 C 4.977761 7.982924 8.964903 4.467689 6.102909 26 C 5.259497 2.373014 3.623582 2.356324 3.013414 27 C 6.418112 3.622230 2.346423 2.646540 3.655730 28 C 7.587479 4.076257 1.342347 4.031676 4.673272 29 C 7.833086 3.615181 2.350270 4.944157 5.147456 30 C 6.919187 2.342432 3.607214 4.794723 4.710796 31 C 5.598940 1.353145 4.065700 3.683530 3.680834 32 H 7.988153 6.923590 6.819326 4.781735 3.122521 33 H 6.778661 3.420473 5.031730 4.284727 2.135278 34 H 4.104729 4.776692 5.736383 0.976743 3.226658 35 H 2.842042 2.284636 6.223756 3.354870 4.113400 36 H 2.448293 7.240440 10.601747 6.041253 6.839115 37 H 4.419989 8.731507 11.360852 6.578596 7.294786 38 H 6.767158 10.808601 12.676633 7.983885 8.800379 39 H 7.118229 9.742145 9.741278 5.792627 7.451154 40 H 4.921299 7.361783 7.953648 3.615746 5.600721 41 H 6.556094 4.511077 2.589298 2.247398 3.768670 42 H 8.866828 4.503122 2.594368 5.988346 6.116452 43 H 7.359818 2.554423 4.507282 5.764140 5.441632 44 H 4.149901 2.310158 6.143988 3.358791 2.072647 45 H 3.491402 3.838470 6.765822 2.722264 2.042161 46 H 4.205781 4.649470 5.472873 2.618297 5.172280 47 H 3.463367 4.388215 6.570838 3.938015 5.954073 48 H 4.608652 3.470420 4.877693 3.354517 5.254031 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432705 6.421980 0.000000 9 N 9.167887 11.250890 7.627893 0.000000 10 C 1.320751 1.357191 5.724957 9.937435 0.000000 11 C 2.201712 1.320922 5.658058 11.327540 2.085035 12 C 2.430045 3.599430 3.369506 10.037843 3.468639 13 C 3.295636 4.406514 2.967147 10.005785 4.286204 14 C 4.604418 5.890077 2.476140 10.045526 5.721691 15 C 5.732891 6.922341 3.169620 10.357283 6.774188 16 C 4.703131 6.422221 1.304069 8.888479 5.974160 17 C 6.016665 8.029658 2.305341 7.756307 7.332727 18 C 5.229316 7.356198 1.377481 6.858899 6.534016 19 C 8.234072 10.375680 6.482781 1.162331 9.088838 20 C 5.617022 7.854542 2.461083 5.390125 6.837873 21 C 6.532521 8.786158 3.730603 4.829831 7.710101 22 C 7.256535 9.507075 4.874956 3.508159 8.325509 23 C 7.178988 9.386472 5.085958 2.591288 8.153331 24 C 6.353566 8.517265 4.248165 3.509501 7.328859 25 C 5.520131 7.712367 2.867501 4.831652 6.629959 26 C 4.026907 4.366233 4.423737 11.341231 4.654998 27 C 4.401384 4.470751 5.181131 11.509712 4.777753 28 C 5.487582 5.048505 6.530433 12.823739 5.627092 29 C 6.179171 5.509491 7.204390 13.913100 6.302378 30 C 5.919173 5.420668 6.684939 13.783887 6.209304 31 C 4.911722 4.869183 5.359638 12.563993 5.435426 32 H 2.099964 2.150013 6.343734 9.637436 1.081812 33 H 3.230454 2.148390 6.153126 12.272728 3.145201 34 H 3.239208 5.016505 1.915226 8.159882 4.374939 35 H 5.082500 6.127471 3.320759 10.942018 6.139300 36 H 6.885773 8.919601 3.349169 7.712395 8.186271 37 H 6.903084 9.112996 4.071773 5.633643 8.106170 38 H 8.089259 10.321529 5.833802 3.489793 9.127154 39 H 6.612055 8.660206 4.888191 3.492685 7.465496 40 H 5.106259 7.190672 2.519933 5.646308 6.192185 41 H 4.190425 4.534424 4.924462 10.702247 4.578472 42 H 7.127010 6.235608 8.277836 14.915011 7.128102 43 H 6.715614 6.093733 7.445780 14.696241 6.979271 44 H 3.257739 3.958141 4.082531 10.968946 4.115929 45 H 2.515375 4.185040 2.759198 9.212362 3.745351 46 H 5.631217 6.950420 2.986334 9.629687 6.655985 47 H 6.631676 7.912923 3.468297 10.537648 7.735495 48 H 6.078913 6.931771 4.176433 11.319067 6.977641 11 12 13 14 15 11 C 0.000000 12 C 2.521872 0.000000 13 C 3.376534 1.552397 0.000000 14 C 4.787700 2.542295 1.564006 0.000000 15 C 5.880979 3.914509 2.559521 1.532902 0.000000 16 C 5.443590 2.965458 2.519294 1.503169 2.479273 17 C 7.205471 4.782405 4.812481 3.912268 4.669819 18 C 6.664829 4.379528 4.265429 3.667799 4.343454 19 C 10.365984 8.961035 8.922410 8.914775 9.256527 20 C 7.379214 5.359553 5.278038 4.930212 5.474255 21 C 8.372978 6.405219 6.524672 6.142690 6.763628 22 C 9.251428 7.484157 7.590655 7.340290 7.878856 23 C 9.248101 7.672094 7.623012 7.538121 7.927632 24 C 8.357948 6.825585 6.590669 6.593845 6.867447 25 C 7.380964 5.626810 5.335132 5.232165 5.557871 26 C 3.298507 2.514215 1.523577 2.534634 2.995325 27 C 3.715530 3.581480 2.532380 3.619858 3.661984 28 C 4.379184 4.721707 3.806811 4.767104 4.655391 29 C 4.687710 5.080769 4.350507 5.121815 5.094897 30 C 4.358262 4.392346 3.848281 4.420286 4.636205 31 C 3.667638 3.108356 2.562043 3.123454 3.614980 32 H 3.129842 4.455190 5.212036 6.625423 7.624779 33 H 1.081178 2.857386 3.579643 4.861530 5.901348 34 H 4.378951 2.657121 1.921960 2.475972 3.068861 35 H 4.904646 2.737496 2.167646 1.093602 2.154212 36 H 8.124726 5.740402 5.871780 4.948578 5.669380 37 H 8.619765 6.560875 6.817954 6.309401 7.041046 38 H 10.091742 8.347301 8.553613 8.271855 8.857511 39 H 8.603958 7.281083 6.931199 7.069755 7.210112 40 H 6.826453 5.136043 4.615937 4.606996 4.786440 41 H 4.003438 3.821819 2.723783 3.860112 3.813777 42 H 5.520008 6.128684 5.434352 6.172796 6.059304 43 H 5.007394 5.073218 4.697539 5.095314 5.349516 44 H 2.723473 1.091316 2.188170 2.813056 4.223483 45 H 3.300829 1.091452 2.176489 2.731043 4.174186 46 H 6.060761 4.218441 2.781335 2.167862 1.092443 47 H 6.834320 4.708121 3.511275 2.170683 1.092973 48 H 5.862036 4.237242 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735482 6.607681 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719647 3.026243 2.501491 3.716134 1.402242 22 C 5.975446 4.403586 3.772379 2.451178 2.423296 23 C 6.322857 5.203691 4.267626 1.428957 2.798839 24 C 5.540656 4.941976 3.762320 2.451604 2.423591 25 C 4.157489 3.762158 2.485095 3.717191 1.401621 26 C 3.860761 6.240901 5.750923 10.286365 6.758528 27 C 4.869056 7.231766 6.548129 10.520071 7.364669 28 C 6.123420 8.524277 7.900750 11.855020 8.744371 29 C 6.573607 8.983663 8.547367 12.904733 9.541988 30 C 5.868580 8.213064 7.959342 12.724444 9.089804 31 C 4.527047 6.851260 6.606911 11.483767 7.761482 32 H 6.758526 7.930709 7.043811 8.882571 7.136747 33 H 5.722540 7.619980 7.213247 11.281424 8.075562 34 H 2.430955 4.179087 3.163857 7.097584 3.775256 35 H 2.118737 4.261009 4.330079 9.797716 5.699552 36 H 3.489918 1.080586 2.214891 6.603709 2.938925 37 H 4.826191 2.738201 2.728272 4.581820 2.162382 38 H 6.863471 5.067056 4.646696 2.673227 3.406842 39 H 6.182874 5.881438 4.632027 2.674419 3.407154 40 H 3.778451 4.032861 2.685237 4.591847 2.151397 41 H 4.886261 7.128788 6.269240 9.755600 6.899046 42 H 7.638087 10.050613 9.624049 13.922550 10.612540 43 H 6.513910 8.773878 8.661450 13.618665 9.866638 44 H 3.379847 5.136013 5.003908 9.876011 6.124088 45 H 2.551912 3.918847 3.530737 8.121788 4.475410 46 H 2.763979 4.793450 4.183914 8.566041 5.079269 47 H 2.689682 4.480797 4.392780 9.428154 5.578142 48 H 3.434282 5.703980 5.399762 10.234441 6.521948 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426821 1.400862 0.000000 25 C 2.414528 2.788911 2.410298 1.385655 0.000000 26 C 8.032259 9.073207 9.026370 7.917263 6.706574 27 C 8.697564 9.605109 9.358695 8.136135 7.051320 28 C 10.080357 10.988220 10.717690 9.473447 8.413012 29 C 10.841534 11.849050 11.704909 10.515431 9.373679 30 C 10.323890 11.431279 11.449936 10.355103 9.124455 31 C 8.970092 10.101235 10.181092 9.138479 7.876128 32 H 7.917252 8.365102 8.089096 7.319473 6.812129 33 H 9.096753 10.059824 10.113531 9.206195 8.149327 34 H 5.106752 6.000219 5.844640 4.726409 3.533577 35 H 6.800757 8.070080 8.397958 7.541051 6.166343 36 H 2.928513 4.248981 5.272023 5.286253 4.290066 37 H 1.085087 2.132821 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158354 3.409018 3.873519 39 H 3.873716 3.409324 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394009 2.142933 1.084233 41 H 8.249612 9.042509 8.664810 7.390212 6.406706 42 H 11.918946 12.915472 12.742527 11.532532 10.412689 43 H 11.054224 12.213821 12.315569 11.266706 10.003441 44 H 7.090885 8.248175 8.557979 7.779317 6.543223 45 H 5.418988 6.518636 6.814169 6.092882 4.902391 46 H 6.434514 7.421073 7.300056 6.144445 4.914855 47 H 6.773540 7.929192 8.084593 7.121586 5.810549 48 H 7.826553 8.928637 8.928151 7.816277 6.534875 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395956 2.380279 2.723385 2.395500 1.384939 32 H 5.626325 5.611823 6.434451 7.199667 7.211733 33 H 3.139080 3.651105 4.059726 4.058429 3.593000 34 H 3.193685 3.609096 4.993778 5.875526 5.632160 35 H 2.761127 4.038797 4.995883 5.052050 4.099011 36 H 7.294961 8.307921 9.595262 10.023949 9.208585 37 H 8.336550 9.142963 10.512602 11.160018 10.517956 38 H 10.052543 10.629938 12.015197 12.846590 12.382723 39 H 8.139587 8.173556 9.456771 10.591355 10.572970 40 H 5.885272 6.113547 7.452913 8.462769 8.305569 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411440 3.870182 3.380227 2.164331 1.084430 44 H 2.738362 3.986807 4.924684 4.980567 4.046573 45 H 3.459715 4.486824 5.711446 6.134234 5.429871 46 H 3.321291 3.651944 4.734077 5.439956 5.222886 47 H 4.004645 4.723695 5.636629 5.958195 5.404402 48 H 2.663038 3.187348 3.924798 4.234171 3.847349 31 32 33 34 35 31 C 0.000000 32 H 6.474752 0.000000 33 H 3.096634 4.161173 0.000000 34 H 4.431781 5.006259 4.955042 0.000000 35 H 2.827930 7.117712 4.774114 3.479570 0.000000 36 H 7.848881 8.734542 8.544538 5.221371 5.204330 37 H 9.140958 8.379681 9.278495 5.636675 6.814513 38 H 11.036727 9.124291 10.903875 7.024784 8.939327 39 H 9.433579 7.367202 9.477051 5.013430 8.079075 40 H 7.116474 6.442418 7.555913 2.745137 5.623860 41 H 3.368759 5.269182 4.209882 3.169421 4.519594 42 H 3.389588 7.981391 4.825444 6.929591 6.059130 43 H 2.135596 8.002047 4.102809 6.553201 4.570975 44 H 2.802975 5.152987 2.684247 3.639717 2.561262 45 H 4.102919 4.594119 3.789916 2.552693 3.023434 46 H 4.246932 7.399140 6.235494 2.645295 3.062039 47 H 4.425972 8.583120 6.822661 3.878725 2.513590 48 H 3.064511 7.871972 5.722023 3.742023 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306224 0.000000 38 H 4.708670 2.457352 0.000000 39 H 6.300854 4.958543 4.304358 0.000000 40 H 4.762390 4.299320 4.957738 2.473260 0.000000 41 H 8.205808 8.805923 10.089085 7.325650 5.423826 42 H 11.086978 12.243198 13.918281 11.567053 9.481668 43 H 9.720082 11.164972 13.133970 11.536906 9.226415 44 H 6.026948 7.105347 9.057754 8.292705 6.097769 45 H 4.824255 5.524360 7.339451 6.662747 4.587127 46 H 5.804903 6.869972 8.446130 6.371986 4.036510 47 H 5.371491 6.958551 8.857929 7.541272 5.154906 48 H 6.700659 8.106384 9.918049 8.081856 5.697038 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953017 2.522812 0.000000 44 H 4.472758 5.980393 4.525141 0.000000 45 H 4.562843 7.193157 6.080592 1.772827 0.000000 46 H 3.490850 6.395495 6.058332 4.762408 4.401568 47 H 4.892010 6.872571 5.984577 4.908076 4.821359 48 H 3.550088 5.131423 4.545186 4.413758 4.734834 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305668 0.0724291 0.0656208 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9868969312 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= -0.000022 -0.000003 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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 612. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 1281 220. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 612. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3638 725. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 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 -0.000000054 -0.000000004 -0.000000008 2 9 0.000000191 0.000000701 0.000000403 3 9 0.000000099 0.000000859 0.000000184 4 8 0.000000017 0.000000112 -0.000000095 5 7 0.000000029 -0.000000016 0.000000541 6 7 0.000000316 -0.000000289 0.000000510 7 7 0.000000313 -0.000000064 0.000000818 8 7 -0.000000031 -0.000000181 -0.000000238 9 7 -0.000000415 -0.000001505 -0.000000776 10 6 0.000000264 -0.000000219 0.000000545 11 6 0.000000438 0.000000149 0.000000695 12 6 0.000000282 0.000000055 0.000000297 13 6 0.000000132 0.000000352 0.000000173 14 6 0.000000018 0.000000281 -0.000000066 15 6 -0.000000128 0.000000532 -0.000000250 16 6 -0.000000136 0.000000137 -0.000000217 17 6 -0.000000107 -0.000000227 -0.000000362 18 6 -0.000000274 -0.000000357 -0.000000038 19 6 -0.000000332 -0.000001336 -0.000000669 20 6 -0.000000228 -0.000000557 -0.000000385 21 6 -0.000000229 -0.000000802 -0.000000492 22 6 -0.000000265 -0.000001046 -0.000000512 23 6 -0.000000364 -0.000001044 -0.000000535 24 6 -0.000000320 -0.000000825 -0.000000647 25 6 -0.000000254 -0.000000594 -0.000000458 26 6 0.000000146 0.000000518 0.000000203 27 6 0.000000154 0.000000546 0.000000106 28 6 0.000000089 0.000000846 0.000000200 29 6 0.000000246 0.000000991 0.000000389 30 6 0.000000263 0.000000948 0.000000430 31 6 0.000000121 0.000000797 0.000000265 32 1 0.000000259 -0.000000440 0.000000640 33 1 0.000000346 0.000000344 0.000000766 34 1 -0.000000065 -0.000000048 -0.000000018 35 1 0.000000051 0.000000496 0.000000059 36 1 -0.000000098 -0.000000390 -0.000000339 37 1 -0.000000162 -0.000000806 -0.000000338 38 1 -0.000000274 -0.000001228 -0.000000513 39 1 -0.000000319 -0.000000851 -0.000000625 40 1 -0.000000232 -0.000000420 -0.000000482 41 1 0.000000029 0.000000430 0.000000062 42 1 0.000000251 0.000001184 0.000000447 43 1 0.000000291 0.000001110 0.000000543 44 1 0.000000214 0.000000225 0.000000445 45 1 0.000000094 -0.000000057 0.000000346 46 1 -0.000000136 0.000000416 -0.000000378 47 1 -0.000000161 0.000000555 -0.000000397 48 1 -0.000000067 0.000000720 -0.000000231 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001505 RMS 0.000000480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000121 RMS 0.000000033 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= 1.00D-11 DEPred=-6.96D-12 R=-1.44D+00 Trust test=-1.44D+00 RLast= 5.67D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00208 0.00314 0.00342 0.00420 0.00693 Eigenvalues --- 0.00849 0.00956 0.01331 0.01483 0.01655 Eigenvalues --- 0.01805 0.01915 0.02037 0.02072 0.02078 Eigenvalues --- 0.02139 0.02150 0.02169 0.02184 0.02194 Eigenvalues --- 0.02203 0.02211 0.02219 0.02236 0.02242 Eigenvalues --- 0.02261 0.02269 0.02286 0.02295 0.02405 Eigenvalues --- 0.02449 0.02500 0.03199 0.04546 0.04780 Eigenvalues --- 0.04888 0.05064 0.05448 0.05546 0.05598 Eigenvalues --- 0.05845 0.05929 0.06537 0.06701 0.07449 Eigenvalues --- 0.07472 0.08510 0.08659 0.09840 0.12720 Eigenvalues --- 0.14921 0.15364 0.15819 0.15903 0.15961 Eigenvalues --- 0.15993 0.16001 0.16002 0.16010 0.16019 Eigenvalues --- 0.16028 0.16098 0.16137 0.16943 0.18126 Eigenvalues --- 0.19091 0.19489 0.20764 0.21668 0.22109 Eigenvalues --- 0.22191 0.22859 0.23070 0.23505 0.23795 Eigenvalues --- 0.24234 0.24562 0.24804 0.24900 0.25010 Eigenvalues --- 0.25114 0.25378 0.25755 0.26233 0.26706 Eigenvalues --- 0.27493 0.28591 0.29548 0.29970 0.30756 Eigenvalues --- 0.32719 0.33564 0.34462 0.34500 0.34552 Eigenvalues --- 0.34685 0.34731 0.34786 0.35066 0.35349 Eigenvalues --- 0.35419 0.35446 0.35482 0.35496 0.35556 Eigenvalues --- 0.35679 0.35915 0.35996 0.36440 0.37006 Eigenvalues --- 0.39749 0.40964 0.41539 0.42242 0.42531 Eigenvalues --- 0.42975 0.44035 0.45490 0.45689 0.46795 Eigenvalues --- 0.46915 0.46964 0.47452 0.47718 0.47839 Eigenvalues --- 0.48076 0.48761 0.49269 0.51544 0.51823 Eigenvalues --- 0.52971 0.54203 0.54352 0.56791 0.59576 Eigenvalues --- 0.62415 0.68012 1.26607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 222 221 220 219 218 217 216 215 214 213 RFO step: Lambda=-1.95309572D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08477188D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001665 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 0.00000 0.00000 0.00000 0.00000 3.27903 R2 3.23777 -0.00000 0.00000 -0.00000 -0.00000 3.23777 R3 2.55707 0.00000 0.00000 0.00000 0.00000 2.55707 R4 2.53667 -0.00000 0.00000 0.00000 0.00000 2.53667 R5 2.64916 0.00000 0.00000 -0.00000 -0.00000 2.64916 R6 1.84578 0.00000 0.00000 0.00000 0.00000 1.84578 R7 2.54818 0.00000 0.00000 0.00000 0.00000 2.54818 R8 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R9 2.72919 -0.00000 0.00000 -0.00000 -0.00000 2.72919 R10 2.49586 0.00000 0.00000 -0.00000 -0.00000 2.49586 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49618 -0.00000 0.00000 -0.00000 -0.00000 2.49618 R13 2.46433 0.00000 0.00000 0.00000 0.00000 2.46433 R14 2.60306 0.00000 0.00000 0.00000 0.00000 2.60306 R15 2.19649 0.00000 0.00000 -0.00000 -0.00000 2.19649 R16 2.04433 -0.00000 0.00000 -0.00000 -0.00000 2.04433 R17 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R18 2.93360 -0.00000 0.00000 -0.00000 -0.00000 2.93360 R19 2.06229 0.00000 0.00000 0.00000 0.00000 2.06229 R20 2.06255 0.00000 0.00000 0.00000 0.00000 2.06255 R21 2.95554 0.00000 0.00000 0.00000 0.00000 2.95554 R22 2.87914 0.00000 0.00000 0.00000 0.00000 2.87914 R23 2.89676 -0.00000 0.00000 -0.00000 -0.00000 2.89676 R24 2.84058 0.00000 0.00000 0.00000 0.00000 2.84058 R25 2.06661 0.00000 0.00000 0.00000 0.00000 2.06661 R26 2.06442 0.00000 0.00000 0.00000 0.00000 2.06442 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59095 -0.00000 0.00000 -0.00000 -0.00000 2.59094 R30 2.04201 -0.00000 0.00000 -0.00000 -0.00000 2.04201 R31 2.77577 -0.00000 0.00000 -0.00000 -0.00000 2.77577 R32 2.70034 0.00000 0.00000 0.00000 0.00000 2.70034 R33 2.64985 -0.00000 0.00000 -0.00000 -0.00000 2.64985 R34 2.64868 0.00000 0.00000 0.00000 0.00000 2.64868 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05052 -0.00000 0.00000 0.00000 0.00000 2.05052 R37 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64725 0.00000 0.00000 0.00000 0.00000 2.64725 R40 2.61851 -0.00000 0.00000 -0.00000 -0.00000 2.61851 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 2.63625 0.00000 0.00000 0.00000 0.00000 2.63625 R44 2.63798 0.00000 0.00000 0.00000 0.00000 2.63798 R45 2.61936 -0.00000 0.00000 0.00000 0.00000 2.61936 R46 2.04628 0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61876 -0.00000 0.00000 -0.00000 -0.00000 2.61876 R48 2.62818 -0.00000 0.00000 0.00000 0.00000 2.62818 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61715 -0.00000 0.00000 -0.00000 -0.00000 2.61715 R51 2.04927 -0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56465 0.00000 0.00000 0.00000 0.00000 1.56465 A2 1.85758 -0.00000 0.00000 -0.00000 -0.00000 1.85758 A3 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0.00000 0.01441 D103 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D104 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D105 -0.01260 -0.00000 0.00000 -0.00000 -0.00000 -0.01260 D106 3.12607 -0.00000 0.00000 -0.00000 -0.00000 3.12606 D107 -3.13848 -0.00000 0.00000 0.00000 0.00000 -3.13848 D108 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D109 3.14106 -0.00000 0.00000 -0.00000 -0.00000 3.14106 D110 -0.00037 -0.00000 0.00000 -0.00000 -0.00000 -0.00037 D111 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D112 -3.14090 0.00000 0.00000 0.00000 0.00000 -3.14090 D113 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14117 D114 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D115 0.00026 -0.00000 0.00000 -0.00000 -0.00000 0.00026 D116 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D117 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D118 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D120 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D121 3.13842 -0.00000 0.00000 -0.00000 -0.00000 3.13842 D122 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D123 -0.00389 0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14058 0.00000 0.00000 0.00000 0.00000 3.14058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000099 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-6.770855D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963930 7.975234 6.692537 2 9 0 -2.001262 10.812193 2.800646 3 9 0 2.380793 9.369815 -0.041608 4 8 0 1.081695 8.427954 4.472777 5 7 0 1.113059 11.199951 5.092892 6 7 0 2.115476 10.928001 5.952827 7 7 0 2.702488 12.609295 4.559578 8 7 0 -0.488442 7.381186 6.490046 9 7 0 3.763521 4.213866 11.973990 10 6 0 3.041952 11.797872 5.593177 11 6 0 1.480424 12.199217 4.271086 12 6 0 -0.110829 10.433497 5.113689 13 6 0 -0.055747 9.193709 4.181044 14 6 0 -1.351871 8.340592 4.376921 15 6 0 -1.362349 7.116075 3.454838 16 6 0 -1.474215 7.892838 5.806629 17 6 0 -2.183561 7.277738 8.049043 18 6 0 -0.863940 7.032997 7.768803 19 6 0 2.979740 4.694533 11.262891 20 6 0 0.123597 6.439555 8.679948 21 6 0 -0.114768 6.363663 10.059695 22 6 0 0.815698 5.790175 10.909670 23 6 0 2.015253 5.284744 10.389202 24 6 0 2.268871 5.362422 9.013680 25 6 0 1.328758 5.935252 8.172199 26 6 0 0.065415 9.648017 2.731833 27 6 0 1.181928 9.294130 1.974005 28 6 0 1.294468 9.726224 0.661789 29 6 0 0.328220 10.510804 0.052516 30 6 0 -0.790361 10.871021 0.796339 31 6 0 -0.900856 10.438656 2.107410 32 1 0 3.995475 11.851799 6.101312 33 1 0 0.834185 12.593235 3.499028 34 1 0 0.907116 7.988419 5.327388 35 1 0 -2.211777 8.973380 4.140052 36 1 0 -2.733603 7.070143 8.955699 37 1 0 -1.028467 6.771477 10.479523 38 1 0 0.624290 5.738296 11.976024 39 1 0 3.197547 4.971602 8.611796 40 1 0 1.519896 5.989474 7.106325 41 1 0 1.956954 8.682332 2.418512 42 1 0 0.450737 10.829930 -0.976323 43 1 0 -1.578963 11.482783 0.372262 44 1 0 -0.940223 11.085494 4.834445 45 1 0 -0.254946 10.108837 6.145723 46 1 0 -0.479319 6.499204 3.636940 47 1 0 -2.254898 6.511466 3.634823 48 1 0 -1.362589 7.423913 2.406343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911404 0.000000 3 F 8.709743 5.418604 0.000000 4 O 4.636741 4.240901 4.791079 0.000000 5 N 5.438704 3.886353 5.596394 2.840685 0.000000 6 N 5.921686 5.186250 6.199321 3.083745 1.348438 7 N 7.624456 5.333731 5.636367 4.485323 2.190196 8 N 2.553808 5.260429 7.406056 2.762323 4.370333 9 N 9.343459 12.685460 13.148017 9.012154 10.157748 10 C 7.203594 5.848401 6.171174 4.056384 2.080486 11 C 6.592248 4.025936 5.235982 3.797643 1.344936 12 C 4.083626 3.011198 5.823804 2.419728 1.444226 13 C 4.031105 2.882711 4.878374 1.401878 2.494510 14 C 2.845048 3.002527 5.874987 2.437019 3.842451 15 C 3.712939 3.807555 5.596034 2.954755 5.048654 16 C 1.735187 4.223310 7.158521 2.932265 4.259155 17 C 1.713355 6.330188 9.522014 4.977405 5.915259 18 C 2.540889 6.344952 8.774482 4.073719 5.332217 19 C 8.184030 11.569173 12.247804 7.977886 9.158267 20 C 3.980067 7.628970 9.473483 4.750996 6.042133 21 C 4.696024 8.720211 10.830563 6.075070 7.040339 22 C 6.069950 9.945462 11.627289 6.961482 7.949152 23 C 6.759905 10.211330 11.208176 6.764272 7.990902 24 C 6.292591 9.302464 9.903028 5.605950 7.126376 25 C 4.977760 7.982930 8.964911 4.467698 6.102926 26 C 5.259497 2.373014 3.623582 2.356324 3.013412 27 C 6.418113 3.622230 2.346423 2.646540 3.655729 28 C 7.587480 4.076257 1.342347 4.031676 4.673270 29 C 7.833086 3.615181 2.350270 4.944157 5.147454 30 C 6.919186 2.342432 3.607214 4.794723 4.710793 31 C 5.598939 1.353145 4.065700 3.683530 3.680832 32 H 7.988155 6.923585 6.819304 4.781732 3.122521 33 H 6.778651 3.420469 5.031753 4.284742 2.135278 34 H 4.104730 4.776693 5.736383 0.976743 3.226661 35 H 2.842043 2.284636 6.223756 3.354870 4.113399 36 H 2.448293 7.240438 10.601748 6.041252 6.839108 37 H 4.419990 8.731487 11.360837 6.578578 7.294745 38 H 6.767159 10.808585 12.676620 7.983870 8.800345 39 H 7.118228 9.742156 9.741292 5.792640 7.451182 40 H 4.921297 7.361797 7.953666 3.615768 5.600759 41 H 6.556095 4.511077 2.589298 2.247397 3.768670 42 H 8.866829 4.503122 2.594367 5.988346 6.116449 43 H 7.359818 2.554423 4.507282 5.764140 5.441629 44 H 4.149893 2.310159 6.143988 3.358791 2.072646 45 H 3.491398 3.838473 6.765822 2.722265 2.042161 46 H 4.205785 4.649470 5.472875 2.618294 5.172280 47 H 3.463374 4.388216 6.570840 3.938013 5.954073 48 H 4.608656 3.470421 4.877695 3.354515 5.254031 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432707 6.421983 0.000000 9 N 9.167882 11.250890 7.627892 0.000000 10 C 1.320751 1.357191 5.724961 9.937434 0.000000 11 C 2.201712 1.320922 5.658060 11.327537 2.085035 12 C 2.430045 3.599429 3.369504 10.037835 3.468639 13 C 3.295632 4.406515 2.967146 10.005780 4.286201 14 C 4.604417 5.890078 2.476140 10.045524 5.721691 15 C 5.732887 6.922342 3.169619 10.357283 6.774185 16 C 4.703133 6.422223 1.304069 8.888479 5.974162 17 C 6.016664 8.029653 2.305341 7.756307 7.332726 18 C 5.229316 7.356197 1.377481 6.858899 6.534017 19 C 8.234067 10.375680 6.482780 1.162331 9.088837 20 C 5.617019 7.854541 2.461083 5.390125 6.837873 21 C 6.532498 8.786133 3.730600 4.829832 7.710078 22 C 7.256513 9.507053 4.874954 3.508159 8.325487 23 C 7.178984 9.386471 5.085958 2.591289 8.153331 24 C 6.353583 8.517289 4.248166 3.509500 7.328882 25 C 5.520151 7.712393 2.867504 4.831652 6.629985 26 C 4.026898 4.366232 4.423737 11.341228 4.654990 27 C 4.401371 4.470751 5.181132 11.509709 4.777742 28 C 5.487568 5.048503 6.530434 12.823736 5.627078 29 C 6.179159 5.509485 7.204390 13.913096 6.302365 30 C 5.919164 5.420661 6.684939 13.783884 6.209294 31 C 4.911715 4.869178 5.359638 12.563990 5.435418 32 H 2.099964 2.150013 6.343738 9.637436 1.081812 33 H 3.230455 2.148390 6.153128 12.272726 3.145201 34 H 3.239205 5.016512 1.915226 8.159878 4.374940 35 H 5.082500 6.127469 3.320759 10.942017 6.139298 36 H 6.885773 8.919594 3.349169 7.712394 8.186269 37 H 6.903046 9.112952 4.071768 5.633644 8.106129 38 H 8.089225 10.321492 5.833799 3.489793 9.127118 39 H 6.612086 8.660249 4.888194 3.492684 7.465537 40 H 5.106302 7.190722 2.519937 5.646308 6.192234 41 H 4.190410 4.534427 4.924463 10.702244 4.578461 42 H 7.126997 6.235602 8.277836 14.915007 7.128087 43 H 6.715607 6.093725 7.445779 14.696237 6.979262 44 H 3.257741 3.958139 4.082527 10.968937 4.115929 45 H 2.515380 4.185040 2.759196 9.212353 3.745355 46 H 5.631210 6.950422 2.986334 9.629686 6.655981 47 H 6.631673 7.912924 3.468296 10.537648 7.735493 48 H 6.078907 6.931772 4.176433 11.319067 6.977636 11 12 13 14 15 11 C 0.000000 12 C 2.521871 0.000000 13 C 3.376538 1.552397 0.000000 14 C 4.787701 2.542295 1.564006 0.000000 15 C 5.880982 3.914509 2.559521 1.532902 0.000000 16 C 5.443590 2.965456 2.519294 1.503169 2.479273 17 C 7.205463 4.782398 4.812479 3.912269 4.669822 18 C 6.664826 4.379522 4.265427 3.667799 4.343456 19 C 10.365982 8.961028 8.922406 8.914774 9.256527 20 C 7.379210 5.359546 5.278035 4.930212 5.474256 21 C 8.372952 6.405197 6.524659 6.142687 6.763632 22 C 9.251405 7.484137 7.590644 7.340286 7.878859 23 C 9.248098 7.672087 7.623008 7.538120 7.927633 24 C 8.357967 6.825592 6.590673 6.593846 6.867444 25 C 7.380985 5.626820 5.335139 5.232166 5.557867 26 C 3.298511 2.514215 1.523577 2.534634 2.995326 27 C 3.715537 3.581480 2.532380 3.619859 3.661985 28 C 4.379189 4.721706 3.806811 4.767105 4.655393 29 C 4.687712 5.080768 4.350507 5.121816 5.094899 30 C 4.358261 4.392346 3.848281 4.420287 4.636207 31 C 3.667637 3.108357 2.562043 3.123455 3.614981 32 H 3.129842 4.455190 5.212031 6.625422 7.624775 33 H 1.081178 2.857385 3.579651 4.861534 5.901356 34 H 4.378958 2.657120 1.921961 2.475972 3.068860 35 H 4.904644 2.737497 2.167646 1.093602 2.154212 36 H 8.124716 5.740395 5.871777 4.948579 5.669384 37 H 8.619720 6.560840 6.817934 6.309395 7.041053 38 H 10.091706 8.347272 8.553597 8.271851 8.857517 39 H 8.603994 7.281100 6.931210 7.069757 7.210106 40 H 6.826496 5.136069 4.615955 4.607000 4.786431 41 H 4.003448 3.821817 2.723782 3.860113 3.813779 42 H 5.520009 6.128684 5.434352 6.172797 6.059306 43 H 5.007390 5.073219 4.697539 5.095315 5.349518 44 H 2.723469 1.091316 2.188169 2.813054 4.223482 45 H 3.300827 1.091453 2.176489 2.731044 4.174186 46 H 6.060766 4.218440 2.781334 2.167862 1.092443 47 H 6.834323 4.708121 3.511275 2.170684 1.092973 48 H 5.862041 4.237242 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735481 6.607681 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719645 3.026245 2.501490 3.716134 1.402242 22 C 5.975444 4.403588 3.772379 2.451178 2.423296 23 C 6.322856 5.203691 4.267625 1.428957 2.798838 24 C 5.540657 4.941974 3.762319 2.451604 2.423591 25 C 4.157490 3.762156 2.485095 3.717191 1.401621 26 C 3.860761 6.240900 5.750921 10.286362 6.758526 27 C 4.869057 7.231766 6.548129 10.520068 7.364668 28 C 6.123421 8.524277 7.900750 11.855017 8.744370 29 C 6.573608 8.983662 8.547366 12.904731 9.541986 30 C 5.868580 8.213063 7.959341 12.724441 9.089802 31 C 4.527047 6.851258 6.606910 11.483764 7.761480 32 H 6.758529 7.930711 7.043813 8.882572 7.136749 33 H 5.722539 7.619969 7.213242 11.281421 8.075558 34 H 2.430956 4.179086 3.163856 7.097581 3.775253 35 H 2.118737 4.261010 4.330079 9.797715 5.699552 36 H 3.489918 1.080586 2.214890 6.603707 2.938924 37 H 4.826187 2.738206 2.728271 4.581821 2.162382 38 H 6.863469 5.067059 4.646696 2.673227 3.406842 39 H 6.182875 5.881435 4.632026 2.674418 3.407154 40 H 3.778453 4.032857 2.685236 4.591847 2.151397 41 H 4.886262 7.128788 6.269240 9.755597 6.899045 42 H 7.638088 10.050613 9.624049 13.922547 10.612539 43 H 6.513910 8.773877 8.661448 13.618661 9.866636 44 H 3.379843 5.136004 5.003900 9.876003 6.124080 45 H 2.551911 3.918839 3.530730 8.121779 4.475402 46 H 2.763979 4.793454 4.183917 8.566041 5.079270 47 H 2.689683 4.480803 4.392783 9.428155 5.578144 48 H 3.434282 5.703983 5.399763 10.234441 6.521949 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426822 1.400862 0.000000 25 C 2.414528 2.788912 2.410298 1.385655 0.000000 26 C 8.032248 9.073196 9.026367 7.917269 6.706581 27 C 8.697554 9.605100 9.358693 8.136142 7.051328 28 C 10.080348 10.988211 10.717688 9.473454 8.413020 29 C 10.841524 11.849041 11.704906 10.515437 9.373686 30 C 10.323879 11.431269 11.449933 10.355108 9.124461 31 C 8.970081 10.101225 10.181089 9.138484 7.876134 32 H 7.917230 8.365081 8.089097 7.319499 6.812157 33 H 9.096726 10.059801 10.113528 9.206213 8.149347 34 H 5.106742 6.000210 5.844637 4.726414 3.533585 35 H 6.800753 8.070076 8.397957 7.541053 6.166345 36 H 2.928518 4.248984 5.272021 5.286248 4.290061 37 H 1.085087 2.132821 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158353 3.409018 3.873519 39 H 3.873716 3.409324 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394010 2.142933 1.084233 41 H 8.249602 9.042500 8.664808 7.390219 6.406714 42 H 11.918936 12.915463 12.742525 11.532537 10.412696 43 H 11.054213 12.213811 12.315566 11.266711 10.003448 44 H 7.090861 8.248154 8.557971 7.779322 6.543231 45 H 5.418963 6.518613 6.814161 6.092889 4.902401 46 H 6.434520 7.421078 7.300057 6.144441 4.914850 47 H 6.773550 7.929201 8.084594 7.121579 5.810541 48 H 7.826556 8.928640 8.928151 7.816275 6.534872 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395957 2.380279 2.723385 2.395500 1.384939 32 H 5.626315 5.611807 6.434432 7.199650 7.211719 33 H 3.139093 3.651125 4.059746 4.058444 3.593007 34 H 3.193686 3.609097 4.993779 5.875527 5.632161 35 H 2.761126 4.038796 4.995883 5.052050 4.099010 36 H 7.294959 8.307921 9.595263 10.023949 9.208584 37 H 8.336531 9.142946 10.512586 11.160001 10.517938 38 H 10.052528 10.629924 12.015183 12.846576 12.382708 39 H 8.139599 8.173570 9.456784 10.591368 10.572982 40 H 5.885289 6.113566 7.452930 8.462785 8.305584 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411441 3.870182 3.380227 2.164331 1.084430 44 H 2.738362 3.986807 4.924684 4.980568 4.046573 45 H 3.459716 4.486824 5.711446 6.134234 5.429872 46 H 3.321291 3.651945 4.734079 5.439958 5.222887 47 H 4.004647 4.723697 5.636631 5.958198 5.404404 48 H 2.663039 3.187349 3.924801 4.234174 3.847352 31 32 33 34 35 31 C 0.000000 32 H 6.474742 0.000000 33 H 3.096640 4.161173 0.000000 34 H 4.431781 5.006259 4.955053 0.000000 35 H 2.827929 7.117711 4.774112 3.479570 0.000000 36 H 7.848879 8.734544 8.544525 5.221370 5.204331 37 H 9.140939 8.379642 9.278450 5.636659 6.814506 38 H 11.036711 9.124256 10.903838 7.024771 8.939323 39 H 9.433591 7.367248 9.477086 5.013442 8.079079 40 H 7.116489 6.442469 7.555954 2.745159 5.623865 41 H 3.368759 5.269166 4.209904 3.169422 4.519594 42 H 3.389588 7.981372 4.825458 6.929592 6.059130 43 H 2.135596 8.002034 4.102811 6.553202 4.570974 44 H 2.802975 5.152989 2.684240 3.639716 2.561260 45 H 4.102921 4.594124 3.789912 2.552692 3.023436 46 H 4.246933 7.399134 6.235505 2.645293 3.062039 47 H 4.425974 8.583117 6.822667 3.878724 2.513591 48 H 3.064512 7.871964 5.722034 3.742022 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306237 0.000000 38 H 4.708675 2.457353 0.000000 39 H 6.300848 4.958543 4.304358 0.000000 40 H 4.762382 4.299319 4.957738 2.473261 0.000000 41 H 8.205808 8.805907 10.089072 7.325664 5.423845 42 H 11.086978 12.243181 13.918266 11.567066 9.481683 43 H 9.720081 11.164953 13.133954 11.536918 9.226429 44 H 6.026939 7.105311 9.057725 8.292720 6.097791 45 H 4.824247 5.524321 7.339420 6.662764 4.587154 46 H 5.804908 6.869981 8.446138 6.371978 4.036498 47 H 5.371498 6.958567 8.857942 7.541260 5.154888 48 H 6.700663 8.106389 9.918053 8.081851 5.697031 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953018 2.522813 0.000000 44 H 4.472757 5.980393 4.525142 0.000000 45 H 4.562842 7.193157 6.080593 1.772827 0.000000 46 H 3.490851 6.395498 6.058333 4.762406 4.401566 47 H 4.892011 6.872574 5.984580 4.908075 4.821359 48 H 3.550089 5.131427 4.545188 4.413757 4.734834 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305668 0.0724292 0.0656209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9870735690 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= 0.000021 0.000003 -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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 907. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2802 411. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 907. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3145 1517. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 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 -0.000000044 0.000000084 -0.000000207 2 9 0.000000231 0.000000693 0.000000417 3 9 0.000000121 0.000000841 0.000000173 4 8 -0.000000019 0.000000116 0.000000058 5 7 0.000000369 0.000000018 0.000000454 6 7 0.000000142 -0.000000224 0.000000467 7 7 0.000000353 -0.000000050 0.000000751 8 7 -0.000000110 -0.000000082 -0.000000193 9 7 -0.000000381 -0.000001534 -0.000000736 10 6 0.000000296 -0.000000261 0.000000678 11 6 0.000000279 0.000000149 0.000000674 12 6 0.000000063 0.000000132 0.000000394 13 6 0.000000023 0.000000187 0.000000106 14 6 -0.000000021 0.000000408 -0.000000039 15 6 -0.000000091 0.000000507 -0.000000300 16 6 -0.000000036 0.000000080 -0.000000102 17 6 -0.000000140 -0.000000291 -0.000000182 18 6 -0.000000105 -0.000000309 -0.000000442 19 6 -0.000000602 -0.000001165 -0.000000893 20 6 -0.000000186 -0.000000595 -0.000000403 21 6 -0.000000193 -0.000000851 -0.000000290 22 6 -0.000000182 -0.000001115 -0.000000534 23 6 -0.000000224 -0.000001108 -0.000000582 24 6 -0.000000281 -0.000000842 -0.000000386 25 6 -0.000000189 -0.000000608 -0.000000472 26 6 0.000000093 0.000000543 0.000000222 27 6 0.000000063 0.000000595 0.000000171 28 6 0.000000180 0.000000791 0.000000242 29 6 0.000000183 0.000001014 0.000000365 30 6 0.000000229 0.000000975 0.000000417 31 6 0.000000235 0.000000690 0.000000399 32 1 0.000000290 -0.000000431 0.000000658 33 1 0.000000379 0.000000297 0.000000764 34 1 -0.000000029 0.000000010 -0.000000177 35 1 0.000000044 0.000000443 0.000000069 36 1 -0.000000188 -0.000000383 -0.000000272 37 1 -0.000000223 -0.000000831 -0.000000339 38 1 -0.000000314 -0.000001246 -0.000000550 39 1 -0.000000358 -0.000000797 -0.000000655 40 1 -0.000000227 -0.000000388 -0.000000463 41 1 0.000000045 0.000000423 0.000000030 42 1 0.000000244 0.000001191 0.000000421 43 1 0.000000297 0.000001111 0.000000534 44 1 0.000000231 0.000000229 0.000000479 45 1 0.000000154 -0.000000095 0.000000257 46 1 -0.000000172 0.000000401 -0.000000384 47 1 -0.000000157 0.000000567 -0.000000391 48 1 -0.000000074 0.000000710 -0.000000210 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001534 RMS 0.000000480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000273 RMS 0.000000038 Search for a local minimum. Step number 223 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 223 DE= -1.32D-11 DEPred=-6.77D-12 R= 1.95D+00 Trust test= 1.95D+00 RLast= 5.66D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00208 0.00314 0.00342 0.00420 0.00693 Eigenvalues --- 0.00849 0.00956 0.01331 0.01483 0.01655 Eigenvalues --- 0.01805 0.01915 0.02037 0.02072 0.02078 Eigenvalues --- 0.02139 0.02150 0.02169 0.02184 0.02194 Eigenvalues --- 0.02203 0.02211 0.02219 0.02236 0.02242 Eigenvalues --- 0.02261 0.02269 0.02286 0.02295 0.02405 Eigenvalues --- 0.02449 0.02500 0.03199 0.04546 0.04780 Eigenvalues --- 0.04888 0.05064 0.05448 0.05546 0.05598 Eigenvalues --- 0.05845 0.05929 0.06537 0.06701 0.07449 Eigenvalues --- 0.07472 0.08510 0.08659 0.09840 0.12720 Eigenvalues --- 0.14921 0.15364 0.15819 0.15903 0.15961 Eigenvalues --- 0.15993 0.16001 0.16002 0.16010 0.16019 Eigenvalues --- 0.16028 0.16098 0.16137 0.16943 0.18126 Eigenvalues --- 0.19091 0.19489 0.20764 0.21668 0.22109 Eigenvalues --- 0.22191 0.22859 0.23070 0.23505 0.23795 Eigenvalues --- 0.24234 0.24562 0.24804 0.24900 0.25010 Eigenvalues --- 0.25114 0.25378 0.25755 0.26233 0.26706 Eigenvalues --- 0.27493 0.28591 0.29548 0.29970 0.30756 Eigenvalues --- 0.32719 0.33564 0.34462 0.34500 0.34552 Eigenvalues --- 0.34685 0.34731 0.34786 0.35066 0.35349 Eigenvalues --- 0.35419 0.35446 0.35482 0.35496 0.35556 Eigenvalues --- 0.35679 0.35915 0.35996 0.36440 0.37006 Eigenvalues --- 0.39749 0.40964 0.41539 0.42242 0.42531 Eigenvalues --- 0.42975 0.44035 0.45490 0.45689 0.46795 Eigenvalues --- 0.46915 0.46964 0.47452 0.47718 0.47839 Eigenvalues --- 0.48076 0.48761 0.49269 0.51544 0.51823 Eigenvalues --- 0.52971 0.54203 0.54352 0.56791 0.59576 Eigenvalues --- 0.62415 0.68012 1.26607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 223 222 221 220 219 218 217 216 215 214 RFO step: Lambda=-2.66647201D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08477192D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001996 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 -0.00000 0.00000 -0.00000 -0.00000 3.27903 R2 3.23777 0.00000 0.00000 0.00000 0.00000 3.23777 R3 2.55707 -0.00000 0.00000 -0.00000 -0.00000 2.55707 R4 2.53667 0.00000 0.00000 -0.00000 -0.00000 2.53667 R5 2.64916 -0.00000 0.00000 0.00000 0.00000 2.64916 R6 1.84578 -0.00000 0.00000 -0.00000 -0.00000 1.84578 R7 2.54818 -0.00000 0.00000 -0.00000 -0.00000 2.54818 R8 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R9 2.72919 0.00000 0.00000 0.00000 0.00000 2.72919 R10 2.49586 -0.00000 0.00000 0.00000 0.00000 2.49586 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49618 0.00000 0.00000 0.00000 0.00000 2.49618 R13 2.46433 -0.00000 0.00000 0.00000 0.00000 2.46433 R14 2.60306 -0.00000 0.00000 -0.00000 -0.00000 2.60306 R15 2.19649 0.00000 0.00000 0.00000 0.00000 2.19649 R16 2.04433 0.00000 0.00000 0.00000 0.00000 2.04433 R17 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R18 2.93360 0.00000 0.00000 0.00000 0.00000 2.93360 R19 2.06229 -0.00000 0.00000 -0.00000 -0.00000 2.06229 R20 2.06255 -0.00000 0.00000 -0.00000 -0.00000 2.06255 R21 2.95554 -0.00000 0.00000 -0.00000 -0.00000 2.95554 R22 2.87914 -0.00000 0.00000 -0.00000 -0.00000 2.87914 R23 2.89676 0.00000 0.00000 0.00000 0.00000 2.89676 R24 2.84058 -0.00000 0.00000 0.00000 0.00000 2.84058 R25 2.06661 -0.00000 0.00000 0.00000 0.00000 2.06661 R26 2.06442 -0.00000 0.00000 0.00000 0.00000 2.06442 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06500 -0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59094 0.00000 0.00000 0.00000 0.00000 2.59095 R30 2.04201 0.00000 0.00000 -0.00000 -0.00000 2.04201 R31 2.77577 0.00000 0.00000 0.00000 0.00000 2.77577 R32 2.70034 -0.00000 0.00000 -0.00000 -0.00000 2.70034 R33 2.64985 0.00000 0.00000 0.00000 0.00000 2.64985 R34 2.64868 0.00000 0.00000 -0.00000 -0.00000 2.64868 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05052 0.00000 0.00000 -0.00000 -0.00000 2.05052 R37 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64725 -0.00000 0.00000 -0.00000 -0.00000 2.64725 R40 2.61851 -0.00000 0.00000 0.00000 0.00000 2.61851 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 2.63625 -0.00000 0.00000 0.00000 0.00000 2.63625 R44 2.63798 -0.00000 0.00000 -0.00000 -0.00000 2.63798 R45 2.61936 -0.00000 0.00000 -0.00000 -0.00000 2.61936 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61876 0.00000 0.00000 0.00000 0.00000 2.61876 R48 2.62818 0.00000 0.00000 -0.00000 -0.00000 2.62818 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61715 0.00000 0.00000 0.00000 0.00000 2.61715 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56465 -0.00000 0.00000 0.00000 0.00000 1.56465 A2 1.85758 0.00000 0.00000 -0.00000 -0.00000 1.85758 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.11036 -0.00000 0.00000 -0.00000 -0.00000 2.11036 A5 2.25826 0.00000 0.00000 0.00000 0.00000 2.25826 A6 1.78747 0.00000 0.00000 0.00000 0.00000 1.78747 A7 1.78454 0.00000 0.00000 0.00000 0.00000 1.78454 A8 1.96018 -0.00000 0.00000 0.00000 0.00000 1.96018 A9 2.01053 -0.00000 0.00000 -0.00000 -0.00000 2.01053 A10 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A11 2.15121 0.00000 0.00000 0.00000 0.00000 2.15121 A12 1.92827 -0.00000 0.00000 -0.00000 -0.00000 1.92827 A13 2.14580 0.00000 0.00000 -0.00000 -0.00000 2.14580 A14 2.20906 0.00000 0.00000 0.00000 0.00000 2.20906 A15 1.96613 -0.00000 0.00000 -0.00000 -0.00000 1.96613 A16 1.90001 0.00000 0.00000 0.00000 0.00000 1.90001 A17 1.85811 0.00000 0.00000 -0.00000 -0.00000 1.85811 A18 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A19 1.91261 0.00000 0.00000 -0.00000 -0.00000 1.91261 A20 1.89580 -0.00000 0.00000 0.00000 0.00000 1.89580 A21 1.91772 -0.00000 0.00000 -0.00000 -0.00000 1.91772 A22 1.92664 -0.00000 0.00000 0.00000 0.00000 1.92664 A23 1.87161 0.00000 0.00000 0.00000 0.00000 1.87161 A24 1.90814 0.00000 0.00000 0.00000 0.00000 1.90814 A25 1.91361 -0.00000 0.00000 0.00000 0.00000 1.91361 A26 1.92589 -0.00000 0.00000 -0.00000 -0.00000 1.92589 A27 1.94557 -0.00000 0.00000 0.00000 0.00000 1.94557 A28 1.92735 0.00000 0.00000 0.00000 0.00000 1.92735 A29 1.88481 0.00000 0.00000 0.00000 0.00000 1.88481 A30 1.91094 -0.00000 0.00000 -0.00000 -0.00000 1.91094 A31 1.90346 0.00000 0.00000 -0.00000 -0.00000 1.90346 A32 1.89059 0.00000 0.00000 -0.00000 -0.00000 1.89059 A33 1.92333 0.00000 0.00000 0.00000 0.00000 1.92333 A34 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A35 1.93064 0.00000 0.00000 0.00000 0.00000 1.93064 A36 1.89681 -0.00000 0.00000 -0.00000 -0.00000 1.89681 A37 1.89567 -0.00000 0.00000 0.00000 0.00000 1.89567 A38 1.88984 0.00000 0.00000 -0.00000 -0.00000 1.88984 A39 1.98237 0.00000 0.00000 0.00000 0.00000 1.98237 A40 2.14282 -0.00000 0.00000 -0.00000 -0.00000 2.14282 A41 2.15772 0.00000 0.00000 0.00000 0.00000 2.15772 A42 1.92753 -0.00000 0.00000 -0.00000 -0.00000 1.92753 A43 2.10674 -0.00000 0.00000 -0.00000 -0.00000 2.10674 A44 2.24865 0.00000 0.00000 0.00000 0.00000 2.24865 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08828 0.00000 0.00000 0.00000 0.00000 2.08828 A47 2.20485 -0.00000 0.00000 -0.00000 -0.00000 2.20485 A48 2.11523 0.00000 0.00000 0.00000 0.00000 2.11523 A49 2.09293 0.00000 0.00000 0.00000 0.00000 2.09293 A50 2.07503 -0.00000 0.00000 -0.00000 -0.00000 2.07503 A51 2.10856 -0.00000 0.00000 0.00000 0.00000 2.10856 A52 2.09844 0.00000 0.00000 0.00000 0.00000 2.09844 A53 2.07604 0.00000 0.00000 -0.00000 -0.00000 2.07604 A54 2.09029 0.00000 0.00000 0.00000 0.00000 2.09029 A55 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A56 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A57 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09377 A58 2.09562 -0.00000 0.00000 0.00000 0.00000 2.09562 A59 2.09378 0.00000 0.00000 -0.00000 -0.00000 2.09378 A60 2.09023 0.00000 0.00000 -0.00000 -0.00000 2.09023 A61 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A62 2.09994 -0.00000 0.00000 -0.00000 -0.00000 2.09994 A63 2.10844 -0.00000 0.00000 0.00000 0.00000 2.10844 A64 2.08255 -0.00000 0.00000 0.00000 0.00000 2.08255 A65 2.09216 0.00000 0.00000 -0.00000 -0.00000 2.09216 A66 2.09985 0.00000 0.00000 0.00000 0.00000 2.09985 A67 2.14042 -0.00000 0.00000 -0.00000 -0.00000 2.14042 A68 2.04281 0.00000 0.00000 0.00000 0.00000 2.04281 A69 2.09460 0.00000 0.00000 0.00000 0.00000 2.09460 A70 2.08652 0.00000 0.00000 0.00000 0.00000 2.08652 A71 2.10207 -0.00000 0.00000 -0.00000 -0.00000 2.10207 A72 2.07032 0.00000 0.00000 -0.00000 -0.00000 2.07032 A73 2.07625 0.00000 0.00000 0.00000 0.00000 2.07626 A74 2.13661 -0.00000 0.00000 -0.00000 -0.00000 2.13661 A75 2.06268 -0.00000 0.00000 0.00000 0.00000 2.06268 A76 2.10028 0.00000 0.00000 0.00000 0.00000 2.10028 A77 2.12022 -0.00000 0.00000 -0.00000 -0.00000 2.12022 A78 2.08244 -0.00000 0.00000 -0.00000 -0.00000 2.08244 A79 2.11981 0.00000 0.00000 -0.00000 -0.00000 2.11981 A80 2.08094 0.00000 0.00000 0.00000 0.00000 2.08094 A81 2.08299 -0.00000 0.00000 -0.00000 -0.00000 2.08299 A82 2.05295 0.00000 0.00000 0.00000 0.00000 2.05295 A83 2.14724 0.00000 0.00000 0.00000 0.00000 2.14724 A84 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 A85 3.14243 0.00000 0.00000 0.00000 0.00000 3.14243 D1 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D2 3.11764 -0.00000 0.00000 -0.00000 -0.00000 3.11763 D3 0.00680 0.00000 0.00000 0.00000 0.00000 0.00680 D4 -3.11241 0.00000 0.00000 -0.00000 -0.00000 -3.11241 D5 1.26821 0.00000 0.00000 0.00000 0.00000 1.26821 D6 -0.83759 -0.00000 0.00000 0.00000 0.00000 -0.83759 D7 -2.93622 0.00000 0.00000 0.00000 0.00000 -2.93621 D8 0.00279 -0.00000 0.00000 -0.00000 -0.00000 0.00279 D9 3.11014 0.00000 0.00000 0.00000 0.00000 3.11014 D10 -0.00386 0.00000 0.00000 0.00000 0.00000 -0.00386 D11 -3.13549 -0.00000 0.00000 -0.00000 -0.00000 -3.13549 D12 -3.10744 0.00000 0.00000 -0.00000 -0.00000 -3.10744 D13 0.04412 -0.00000 0.00000 -0.00000 -0.00000 0.04412 D14 -1.56806 -0.00000 0.00000 -0.00001 -0.00001 -1.56807 D15 2.56941 -0.00000 0.00000 -0.00001 -0.00001 2.56939 D16 0.52870 -0.00000 0.00000 -0.00001 -0.00001 0.52868 D17 1.53180 -0.00000 0.00000 -0.00001 -0.00001 1.53179 D18 -0.61392 -0.00000 0.00000 -0.00001 -0.00001 -0.61393 D19 -2.65462 -0.00000 0.00000 -0.00001 -0.00001 -2.65464 D20 -0.00092 -0.00000 0.00000 -0.00000 -0.00000 -0.00092 D21 3.13317 0.00000 0.00000 0.00000 0.00000 3.13317 D22 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D23 -3.13523 0.00000 0.00000 -0.00000 -0.00000 -3.13523 D24 0.00303 -0.00000 0.00000 -0.00000 -0.00000 0.00303 D25 3.13421 0.00000 0.00000 0.00000 0.00000 3.13421 D26 -0.00791 0.00000 0.00000 0.00000 0.00000 -0.00791 D27 -3.12469 0.00000 0.00000 0.00001 0.00001 -3.12469 D28 0.01347 -0.00000 0.00000 -0.00000 -0.00000 0.01347 D29 3.14091 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-0.00000 0.00106 D121 3.13842 0.00000 0.00000 0.00000 0.00000 3.13842 D122 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D123 -0.00389 -0.00000 0.00000 0.00000 0.00000 -0.00389 D124 3.14058 -0.00000 0.00000 -0.00000 -0.00000 3.14058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000120 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-9.410094D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963929 7.975238 6.692541 2 9 0 -2.001261 10.812198 2.800646 3 9 0 2.380784 9.369801 -0.041614 4 8 0 1.081694 8.427958 4.472778 5 7 0 1.113066 11.199953 5.092887 6 7 0 2.115474 10.928009 5.952834 7 7 0 2.702504 12.609285 4.559570 8 7 0 -0.488441 7.381194 6.490051 9 7 0 3.763520 4.213862 11.973990 10 6 0 3.041956 11.797873 5.593180 11 6 0 1.480440 12.199208 4.271072 12 6 0 -0.110827 10.433504 5.113686 13 6 0 -0.055747 9.193713 4.181044 14 6 0 -1.351872 8.340598 4.376925 15 6 0 -1.362354 7.116080 3.454844 16 6 0 -1.474213 7.892846 5.806633 17 6 0 -2.183561 7.277739 8.049045 18 6 0 -0.863940 7.033000 7.768806 19 6 0 2.979740 4.694530 11.262891 20 6 0 0.123598 6.439556 8.679950 21 6 0 -0.114783 6.363629 10.059693 22 6 0 0.815683 5.790139 10.909667 23 6 0 2.015253 5.284742 10.389202 24 6 0 2.268887 5.362454 9.013686 25 6 0 1.328773 5.935286 8.172206 26 6 0 0.065413 9.648016 2.731832 27 6 0 1.181924 9.294125 1.974002 28 6 0 1.294461 9.726215 0.661784 29 6 0 0.328214 10.510795 0.052512 30 6 0 -0.790365 10.871017 0.796336 31 6 0 -0.900857 10.438656 2.107408 32 1 0 3.995476 11.851803 6.101323 33 1 0 0.834209 12.593218 3.499004 34 1 0 0.907116 7.988424 5.327389 35 1 0 -2.211777 8.973388 4.140058 36 1 0 -2.733604 7.070143 8.955700 37 1 0 -1.028495 6.771415 10.479519 38 1 0 0.624262 5.738233 11.976017 39 1 0 3.197575 4.971660 8.611805 40 1 0 1.519924 5.989533 7.106335 41 1 0 1.956949 8.682326 2.418509 42 1 0 0.450729 10.829918 -0.976329 43 1 0 -1.578967 11.482780 0.372259 44 1 0 -0.940218 11.085503 4.834441 45 1 0 -0.254943 10.108846 6.145721 46 1 0 -0.479326 6.499207 3.636945 47 1 0 -2.254905 6.511474 3.634832 48 1 0 -1.362596 7.423916 2.406349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911406 0.000000 3 F 8.709741 5.418604 0.000000 4 O 4.636741 4.240900 4.791079 0.000000 5 N 5.438710 3.886354 5.596397 2.840681 0.000000 6 N 5.921686 5.186251 6.199339 3.083751 1.348438 7 N 7.624462 5.333736 5.636369 4.485315 2.190196 8 N 2.553808 5.260430 7.406055 2.762323 4.370333 9 N 9.343459 12.685463 13.148019 9.012157 10.157754 10 C 7.203596 5.848405 6.171190 4.056384 2.080486 11 C 6.592257 4.025940 5.235974 3.797632 1.344936 12 C 4.083632 3.011196 5.823805 2.419728 1.444226 13 C 4.031106 2.882710 4.878374 1.401878 2.494510 14 C 2.845047 3.002527 5.874986 2.437019 3.842451 15 C 3.712934 3.807554 5.596030 2.954757 5.048654 16 C 1.735187 4.223311 7.158519 2.932265 4.259155 17 C 1.713355 6.330191 9.522013 4.977407 5.915266 18 C 2.540889 6.344955 8.774482 4.073721 5.332222 19 C 8.184031 11.569176 12.247806 7.977889 9.158273 20 C 3.980068 7.628973 9.473484 4.750998 6.042139 21 C 4.696023 8.720225 10.830574 6.075083 7.040370 22 C 6.069949 9.945475 11.627299 6.961494 7.949180 23 C 6.759906 10.211334 11.208177 6.764275 7.990908 24 C 6.292593 9.302458 9.903020 5.605942 7.126358 25 C 4.977762 7.982922 8.964901 4.467687 6.102905 26 C 5.259497 2.373014 3.623582 2.356324 3.013414 27 C 6.418112 3.622230 2.346423 2.646540 3.655730 28 C 7.587479 4.076257 1.342347 4.031676 4.673272 29 C 7.833086 3.615181 2.350270 4.944157 5.147456 30 C 6.919187 2.342432 3.607214 4.794723 4.710796 31 C 5.598940 1.353145 4.065700 3.683530 3.680834 32 H 7.988155 6.923590 6.819328 4.781735 3.122521 33 H 6.778663 3.420472 5.031728 4.284725 2.135277 34 H 4.104730 4.776692 5.736383 0.976743 3.226658 35 H 2.842042 2.284636 6.223756 3.354870 4.113399 36 H 2.448292 7.240441 10.601747 6.041254 6.839117 37 H 4.419989 8.731511 11.360855 6.578599 7.294795 38 H 6.767158 10.808604 12.676636 7.983887 8.800386 39 H 7.118230 9.742142 9.741275 5.792624 7.451147 40 H 4.921300 7.361779 7.953645 3.615741 5.600712 41 H 6.556094 4.511077 2.589298 2.247398 3.768671 42 H 8.866828 4.503122 2.594368 5.988346 6.116452 43 H 7.359819 2.554423 4.507282 5.764140 5.441632 44 H 4.149903 2.310158 6.143989 3.358791 2.072647 45 H 3.491404 3.838470 6.765823 2.722264 2.042161 46 H 4.205780 4.649470 5.472872 2.618297 5.172280 47 H 3.463366 4.388215 6.570837 3.938015 5.954073 48 H 4.608651 3.470420 4.877692 3.354517 5.254031 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432705 6.421980 0.000000 9 N 9.167887 11.250890 7.627893 0.000000 10 C 1.320751 1.357191 5.724957 9.937435 0.000000 11 C 2.201712 1.320922 5.658058 11.327539 2.085035 12 C 2.430045 3.599430 3.369506 10.037843 3.468639 13 C 3.295637 4.406514 2.967147 10.005784 4.286204 14 C 4.604419 5.890077 2.476141 10.045526 5.721691 15 C 5.732892 6.922340 3.169620 10.357283 6.774188 16 C 4.703131 6.422221 1.304069 8.888479 5.974160 17 C 6.016666 8.029660 2.305341 7.756307 7.332729 18 C 5.229317 7.356200 1.377481 6.858899 6.534018 19 C 8.234072 10.375680 6.482781 1.162331 9.088839 20 C 5.617023 7.854543 2.461083 5.390125 6.837874 21 C 6.532527 8.786164 3.730604 4.829831 7.710107 22 C 7.256540 9.507081 4.874957 3.508158 8.325515 23 C 7.178988 9.386472 5.085958 2.591288 8.153332 24 C 6.353562 8.517261 4.248164 3.509500 7.328855 25 C 5.520127 7.712363 2.867501 4.831651 6.629954 26 C 4.026907 4.366232 4.423737 11.341231 4.654998 27 C 4.401386 4.470751 5.181131 11.509712 4.777754 28 C 5.487583 5.048505 6.530433 12.823739 5.627093 29 C 6.179172 5.509490 7.204390 13.913099 6.302379 30 C 5.919173 5.420667 6.684940 13.783887 6.209305 31 C 4.911722 4.869182 5.359638 12.563993 5.435426 32 H 2.099964 2.150013 6.343734 9.637436 1.081812 33 H 3.230455 2.148390 6.153126 12.272728 3.145201 34 H 3.239208 5.016504 1.915226 8.159882 4.374939 35 H 5.082500 6.127471 3.320759 10.942018 6.139299 36 H 6.885775 8.919603 3.349169 7.712395 8.186273 37 H 6.903094 9.113006 4.071774 5.633643 8.106180 38 H 8.089266 10.321537 5.833802 3.489792 9.127162 39 H 6.612047 8.660197 4.888190 3.492684 7.465487 40 H 5.106250 7.190662 2.519932 5.646308 6.192175 41 H 4.190427 4.534424 4.924462 10.702247 4.578473 42 H 7.127011 6.235608 8.277836 14.915011 7.128102 43 H 6.715614 6.093732 7.445780 14.696241 6.979272 44 H 3.257739 3.958142 4.082531 10.968946 4.115929 45 H 2.515375 4.185040 2.759198 9.212362 3.745351 46 H 5.631218 6.950419 2.986335 9.629686 6.655986 47 H 6.631676 7.912922 3.468297 10.537648 7.735495 48 H 6.078914 6.931771 4.176434 11.319067 6.977641 11 12 13 14 15 11 C 0.000000 12 C 2.521872 0.000000 13 C 3.376533 1.552397 0.000000 14 C 4.787699 2.542295 1.564005 0.000000 15 C 5.880978 3.914509 2.559521 1.532902 0.000000 16 C 5.443590 2.965458 2.519294 1.503169 2.479273 17 C 7.205473 4.782407 4.812481 3.912268 4.669818 18 C 6.664830 4.379529 4.265430 3.667799 4.343454 19 C 10.365984 8.961035 8.922409 8.914775 9.256527 20 C 7.379215 5.359553 5.278039 4.930213 5.474255 21 C 8.372983 6.405223 6.524674 6.142691 6.763627 22 C 9.251433 7.484160 7.590657 7.340290 7.878855 23 C 9.248101 7.672095 7.623012 7.538121 7.927632 24 C 8.357944 6.825583 6.590667 6.593845 6.867448 25 C 7.380960 5.626807 5.335130 5.232164 5.557872 26 C 3.298506 2.514215 1.523577 2.534634 2.995324 27 C 3.715529 3.581480 2.532380 3.619858 3.661983 28 C 4.379183 4.721707 3.806811 4.767104 4.655390 29 C 4.687709 5.080769 4.350507 5.121815 5.094897 30 C 4.358261 4.392346 3.848281 4.420286 4.636204 31 C 3.667637 3.108356 2.562043 3.123454 3.614979 32 H 3.129842 4.455190 5.212036 6.625423 7.624780 33 H 1.081178 2.857386 3.579642 4.861530 5.901346 34 H 4.378950 2.657121 1.921960 2.475971 3.068861 35 H 4.904646 2.737496 2.167646 1.093602 2.154212 36 H 8.124728 5.740403 5.871780 4.948578 5.669378 37 H 8.619774 6.560882 6.817958 6.309403 7.041045 38 H 10.091750 8.347306 8.553616 8.271856 8.857510 39 H 8.603950 7.281078 6.931195 7.069754 7.210113 40 H 6.826444 5.136037 4.615932 4.606995 4.786442 41 H 4.003438 3.821819 2.723783 3.860112 3.813777 42 H 5.520007 6.128684 5.434352 6.172796 6.059303 43 H 5.007393 5.073218 4.697539 5.095314 5.349516 44 H 2.723473 1.091316 2.188170 2.813056 4.223483 45 H 3.300829 1.091452 2.176489 2.731043 4.174186 46 H 6.060760 4.218441 2.781335 2.167862 1.092443 47 H 6.834319 4.708121 3.511275 2.170683 1.092973 48 H 5.862035 4.237242 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735482 6.607681 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719648 3.026242 2.501491 3.716134 1.402242 22 C 5.975446 4.403586 3.772379 2.451177 2.423296 23 C 6.322857 5.203692 4.267626 1.428957 2.798839 24 C 5.540656 4.941977 3.762320 2.451604 2.423591 25 C 4.157488 3.762159 2.485095 3.717190 1.401621 26 C 3.860761 6.240902 5.750923 10.286365 6.758529 27 C 4.869056 7.231766 6.548129 10.520071 7.364669 28 C 6.123420 8.524277 7.900751 11.855020 8.744371 29 C 6.573607 8.983663 8.547367 12.904733 9.541988 30 C 5.868580 8.213065 7.959342 12.724444 9.089804 31 C 4.527047 6.851261 6.606912 11.483767 7.761483 32 H 6.758527 7.930711 7.043812 8.882572 7.136748 33 H 5.722540 7.619982 7.213248 11.281424 8.075563 34 H 2.430955 4.179087 3.163857 7.097584 3.775256 35 H 2.118737 4.261010 4.330079 9.797716 5.699552 36 H 3.489917 1.080586 2.214891 6.603709 2.938925 37 H 4.826192 2.738200 2.728272 4.581820 2.162382 38 H 6.863472 5.067055 4.646696 2.673226 3.406842 39 H 6.182873 5.881439 4.632027 2.674419 3.407154 40 H 3.778450 4.032862 2.685237 4.591847 2.151398 41 H 4.886261 7.128788 6.269240 9.755600 6.899046 42 H 7.638087 10.050613 9.624049 13.922550 10.612540 43 H 6.513910 8.773879 8.661450 13.618664 9.866639 44 H 3.379847 5.136015 5.003909 9.876011 6.124089 45 H 2.551913 3.918849 3.530738 8.121788 4.475411 46 H 2.763979 4.793449 4.183914 8.566041 5.079269 47 H 2.689682 4.480796 4.392780 9.428154 5.578141 48 H 3.434282 5.703979 5.399761 10.234441 6.521948 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426821 1.400862 0.000000 25 C 2.414528 2.788911 2.410298 1.385655 0.000000 26 C 8.032261 9.073208 9.026370 7.917261 6.706572 27 C 8.697566 9.605111 9.358695 8.136134 7.051318 28 C 10.080359 10.988222 10.717690 9.473446 8.413011 29 C 10.841536 11.849052 11.704909 10.515430 9.373677 30 C 10.323892 11.431281 11.449936 10.355102 9.124453 31 C 8.970094 10.101237 10.181092 9.138478 7.876126 32 H 7.917259 8.365108 8.089097 7.319468 6.812124 33 H 9.096758 10.059829 10.113531 9.206191 8.149323 34 H 5.106754 6.000221 5.844640 4.726407 3.533575 35 H 6.800758 8.070080 8.397958 7.541051 6.166342 36 H 2.928513 4.248981 5.272023 5.286254 4.290067 37 H 1.085087 2.132820 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158353 3.409018 3.873518 39 H 3.873716 3.409324 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394009 2.142933 1.084233 41 H 8.249614 9.042511 8.664810 7.390211 6.406704 42 H 11.918948 12.915474 12.742527 11.532530 10.412688 43 H 11.054226 12.213823 12.315569 11.266704 10.003440 44 H 7.090889 8.248178 8.557979 7.779314 6.543221 45 H 5.418992 6.518639 6.814170 6.092879 4.902388 46 H 6.434514 7.421072 7.300056 6.144446 4.914857 47 H 6.773538 7.929190 8.084592 7.121588 5.810551 48 H 7.826553 8.928637 8.928151 7.816278 6.534875 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395956 2.380279 2.723385 2.395500 1.384939 32 H 5.626325 5.611824 6.434452 7.199668 7.211733 33 H 3.139079 3.651103 4.059723 4.058427 3.592998 34 H 3.193685 3.609096 4.993778 5.875526 5.632160 35 H 2.761126 4.038796 4.995883 5.052050 4.099010 36 H 7.294961 8.307921 9.595262 10.023949 9.208585 37 H 8.336553 9.142966 10.512606 11.160022 10.517960 38 H 10.052545 10.629941 12.015200 12.846593 12.382726 39 H 8.139584 8.173553 9.456768 10.591352 10.572967 40 H 5.885268 6.113543 7.452909 8.462766 8.305565 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411440 3.870182 3.380227 2.164331 1.084429 44 H 2.738362 3.986808 4.924685 4.980568 4.046573 45 H 3.459715 4.486825 5.711446 6.134234 5.429871 46 H 3.321290 3.651944 4.734077 5.439955 5.222885 47 H 4.004645 4.723695 5.636628 5.958195 5.404402 48 H 2.663038 3.187347 3.924798 4.234171 3.847349 31 32 33 34 35 31 C 0.000000 32 H 6.474752 0.000000 33 H 3.096632 4.161173 0.000000 34 H 4.431781 5.006259 4.955041 0.000000 35 H 2.827930 7.117712 4.774113 3.479570 0.000000 36 H 7.848881 8.734544 8.544541 5.221372 5.204330 37 H 9.140962 8.379692 9.278504 5.636679 6.814514 38 H 11.036730 9.124300 10.903882 7.024786 8.939328 39 H 9.433577 7.367193 9.477044 5.013427 8.079074 40 H 7.116470 6.442407 7.555904 2.745132 5.623859 41 H 3.368759 5.269183 4.209880 3.169421 4.519594 42 H 3.389588 7.981392 4.825442 6.929591 6.059130 43 H 2.135596 8.002047 4.102808 6.553201 4.570974 44 H 2.802975 5.152987 2.684248 3.639717 2.561262 45 H 4.102919 4.594119 3.789916 2.552692 3.023434 46 H 4.246932 7.399141 6.235493 2.645296 3.062039 47 H 4.425972 8.583120 6.822660 3.878725 2.513590 48 H 3.064510 7.871972 5.722021 3.742023 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306222 0.000000 38 H 4.708669 2.457352 0.000000 39 H 6.300856 4.958543 4.304358 0.000000 40 H 4.762391 4.299320 4.957737 2.473260 0.000000 41 H 8.205808 8.805926 10.089088 7.325647 5.423821 42 H 11.086978 12.243202 13.918284 11.567050 9.481664 43 H 9.720083 11.164976 13.133972 11.536904 9.226411 44 H 6.026950 7.105354 9.057759 8.292701 6.097763 45 H 4.824257 5.524368 7.339456 6.662742 4.587121 46 H 5.804902 6.869971 8.446129 6.371988 4.036513 47 H 5.371489 6.958548 8.857927 7.541275 5.154910 48 H 6.700658 8.106384 9.918048 8.081857 5.697039 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953017 2.522812 0.000000 44 H 4.472758 5.980393 4.525141 0.000000 45 H 4.562843 7.193157 6.080592 1.772827 0.000000 46 H 3.490849 6.395495 6.058332 4.762408 4.401568 47 H 4.892009 6.872570 5.984577 4.908076 4.821359 48 H 3.550088 5.131423 4.545185 4.413757 4.734834 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305668 0.0724291 0.0656208 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9868827492 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= -0.000025 -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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2220. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 2924 2771. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2220. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2425 565. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 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 -0.000000074 0.000000003 -0.000000016 2 9 0.000000193 0.000000702 0.000000393 3 9 0.000000111 0.000000858 0.000000174 4 8 0.000000013 0.000000107 -0.000000096 5 7 0.000000011 -0.000000021 0.000000554 6 7 0.000000319 -0.000000274 0.000000488 7 7 0.000000345 -0.000000050 0.000000828 8 7 -0.000000083 -0.000000142 -0.000000294 9 7 -0.000000445 -0.000001486 -0.000000803 10 6 0.000000257 -0.000000233 0.000000549 11 6 0.000000412 0.000000124 0.000000709 12 6 0.000000300 0.000000052 0.000000302 13 6 0.000000115 0.000000379 0.000000159 14 6 0.000000011 0.000000282 -0.000000052 15 6 -0.000000129 0.000000528 -0.000000247 16 6 -0.000000067 0.000000088 -0.000000171 17 6 -0.000000132 -0.000000214 -0.000000367 18 6 -0.000000236 -0.000000367 -0.000000068 19 6 -0.000000223 -0.000001404 -0.000000569 20 6 -0.000000223 -0.000000559 -0.000000375 21 6 -0.000000257 -0.000000788 -0.000000503 22 6 -0.000000313 -0.000001020 -0.000000498 23 6 -0.000000373 -0.000001040 -0.000000531 24 6 -0.000000328 -0.000000813 -0.000000722 25 6 -0.000000252 -0.000000590 -0.000000492 26 6 0.000000157 0.000000516 0.000000188 27 6 0.000000128 0.000000551 0.000000131 28 6 0.000000087 0.000000838 0.000000217 29 6 0.000000246 0.000000996 0.000000377 30 6 0.000000253 0.000000949 0.000000443 31 6 0.000000143 0.000000779 0.000000279 32 1 0.000000262 -0.000000437 0.000000641 33 1 0.000000338 0.000000353 0.000000757 34 1 -0.000000056 -0.000000049 -0.000000018 35 1 0.000000057 0.000000489 0.000000059 36 1 -0.000000105 -0.000000395 -0.000000310 37 1 -0.000000160 -0.000000803 -0.000000341 38 1 -0.000000275 -0.000001227 -0.000000494 39 1 -0.000000308 -0.000000859 -0.000000628 40 1 -0.000000240 -0.000000422 -0.000000466 41 1 0.000000028 0.000000435 0.000000060 42 1 0.000000252 0.000001186 0.000000441 43 1 0.000000286 0.000001113 0.000000541 44 1 0.000000223 0.000000223 0.000000445 45 1 0.000000097 -0.000000046 0.000000335 46 1 -0.000000143 0.000000421 -0.000000381 47 1 -0.000000159 0.000000554 -0.000000401 48 1 -0.000000066 0.000000715 -0.000000229 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001486 RMS 0.000000480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000175 RMS 0.000000037 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= -1.73D-11 DEPred=-9.41D-12 R= 1.84D+00 Trust test= 1.84D+00 RLast= 6.65D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00208 0.00314 0.00342 0.00420 0.00693 Eigenvalues --- 0.00849 0.00956 0.01331 0.01483 0.01655 Eigenvalues --- 0.01805 0.01915 0.02037 0.02072 0.02078 Eigenvalues --- 0.02139 0.02150 0.02169 0.02184 0.02194 Eigenvalues --- 0.02203 0.02211 0.02219 0.02236 0.02242 Eigenvalues --- 0.02261 0.02269 0.02286 0.02295 0.02405 Eigenvalues --- 0.02449 0.02500 0.03199 0.04546 0.04780 Eigenvalues --- 0.04888 0.05064 0.05448 0.05546 0.05598 Eigenvalues --- 0.05845 0.05929 0.06537 0.06701 0.07449 Eigenvalues --- 0.07472 0.08510 0.08659 0.09840 0.12720 Eigenvalues --- 0.14921 0.15364 0.15819 0.15903 0.15961 Eigenvalues --- 0.15993 0.16001 0.16002 0.16010 0.16019 Eigenvalues --- 0.16028 0.16098 0.16137 0.16943 0.18126 Eigenvalues --- 0.19091 0.19489 0.20764 0.21668 0.22109 Eigenvalues --- 0.22191 0.22859 0.23070 0.23505 0.23795 Eigenvalues --- 0.24234 0.24562 0.24804 0.24900 0.25010 Eigenvalues --- 0.25114 0.25378 0.25755 0.26233 0.26706 Eigenvalues --- 0.27493 0.28591 0.29548 0.29970 0.30756 Eigenvalues --- 0.32719 0.33564 0.34462 0.34500 0.34552 Eigenvalues --- 0.34685 0.34731 0.34786 0.35066 0.35349 Eigenvalues --- 0.35419 0.35446 0.35482 0.35496 0.35556 Eigenvalues --- 0.35679 0.35915 0.35996 0.36440 0.37006 Eigenvalues --- 0.39749 0.40964 0.41539 0.42242 0.42531 Eigenvalues --- 0.42975 0.44035 0.45490 0.45689 0.46795 Eigenvalues --- 0.46915 0.46964 0.47452 0.47718 0.47839 Eigenvalues --- 0.48076 0.48761 0.49269 0.51544 0.51823 Eigenvalues --- 0.52971 0.54203 0.54352 0.56791 0.59576 Eigenvalues --- 0.62415 0.68012 1.26607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 224 223 222 221 220 219 218 217 216 215 RFO step: Lambda=-2.56458645D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08477188D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001947 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 0.00000 0.00000 0.00000 0.00000 3.27903 R2 3.23777 -0.00000 0.00000 -0.00000 -0.00000 3.23777 R3 2.55707 0.00000 0.00000 0.00000 0.00000 2.55707 R4 2.53667 -0.00000 0.00000 0.00000 0.00000 2.53667 R5 2.64916 0.00000 0.00000 -0.00000 -0.00000 2.64916 R6 1.84578 0.00000 0.00000 0.00000 0.00000 1.84578 R7 2.54818 0.00000 0.00000 0.00000 0.00000 2.54818 R8 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R9 2.72919 -0.00000 0.00000 -0.00000 -0.00000 2.72919 R10 2.49586 -0.00000 0.00000 -0.00000 -0.00000 2.49586 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49618 -0.00000 0.00000 -0.00000 -0.00000 2.49618 R13 2.46433 0.00000 0.00000 -0.00000 -0.00000 2.46433 R14 2.60306 0.00000 0.00000 0.00000 0.00000 2.60306 R15 2.19649 -0.00000 0.00000 -0.00000 -0.00000 2.19649 R16 2.04433 -0.00000 0.00000 -0.00000 -0.00000 2.04433 R17 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R18 2.93360 -0.00000 0.00000 -0.00000 -0.00000 2.93360 R19 2.06229 0.00000 0.00000 0.00000 0.00000 2.06229 R20 2.06255 0.00000 0.00000 0.00000 0.00000 2.06255 R21 2.95554 0.00000 0.00000 0.00000 0.00000 2.95554 R22 2.87914 0.00000 0.00000 0.00000 0.00000 2.87914 R23 2.89676 -0.00000 0.00000 -0.00000 -0.00000 2.89676 R24 2.84058 0.00000 0.00000 -0.00000 -0.00000 2.84058 R25 2.06661 0.00000 0.00000 0.00000 0.00000 2.06661 R26 2.06442 0.00000 0.00000 -0.00000 -0.00000 2.06442 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59095 -0.00000 0.00000 -0.00000 -0.00000 2.59094 R30 2.04201 -0.00000 0.00000 -0.00000 -0.00000 2.04201 R31 2.77577 -0.00000 0.00000 -0.00000 -0.00000 2.77577 R32 2.70034 0.00000 0.00000 0.00000 0.00000 2.70034 R33 2.64985 -0.00000 0.00000 -0.00000 -0.00000 2.64985 R34 2.64868 0.00000 0.00000 0.00000 0.00000 2.64868 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05052 -0.00000 0.00000 0.00000 0.00000 2.05052 R37 2.64918 0.00000 0.00000 -0.00000 -0.00000 2.64918 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64725 0.00000 0.00000 0.00000 0.00000 2.64725 R40 2.61851 0.00000 0.00000 -0.00000 -0.00000 2.61851 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 2.63625 0.00000 0.00000 -0.00000 -0.00000 2.63625 R44 2.63798 0.00000 0.00000 0.00000 0.00000 2.63798 R45 2.61936 0.00000 0.00000 0.00000 0.00000 2.61936 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61876 -0.00000 0.00000 -0.00000 -0.00000 2.61876 R48 2.62818 -0.00000 0.00000 0.00000 0.00000 2.62818 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61715 -0.00000 0.00000 -0.00000 -0.00000 2.61715 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56465 0.00000 0.00000 -0.00000 -0.00000 1.56465 A2 1.85758 -0.00000 0.00000 0.00000 0.00000 1.85758 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.11036 0.00000 0.00000 0.00000 0.00000 2.11036 A5 2.25826 -0.00000 0.00000 -0.00000 -0.00000 2.25826 A6 1.78747 -0.00000 0.00000 -0.00000 -0.00000 1.78747 A7 1.78454 0.00000 0.00000 -0.00000 -0.00000 1.78454 A8 1.96018 0.00000 0.00000 -0.00000 -0.00000 1.96018 A9 2.01053 0.00000 0.00000 0.00000 0.00000 2.01053 A10 2.12142 -0.00000 0.00000 -0.00000 -0.00000 2.12142 A11 2.15121 -0.00000 0.00000 -0.00000 -0.00000 2.15121 A12 1.92827 0.00000 0.00000 0.00000 0.00000 1.92827 A13 2.14580 -0.00000 0.00000 -0.00000 -0.00000 2.14580 A14 2.20906 -0.00000 0.00000 -0.00000 -0.00000 2.20906 A15 1.96613 0.00000 0.00000 0.00000 0.00000 1.96613 A16 1.90001 -0.00000 0.00000 -0.00000 -0.00000 1.90001 A17 1.85811 -0.00000 0.00000 0.00000 0.00000 1.85811 A18 1.92877 -0.00000 0.00000 -0.00000 -0.00000 1.92877 A19 1.91261 -0.00000 0.00000 0.00000 0.00000 1.91261 A20 1.89580 0.00000 0.00000 -0.00000 -0.00000 1.89580 A21 1.91772 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000117 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-9.124516D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963930 7.975234 6.692537 2 9 0 -2.001262 10.812194 2.800646 3 9 0 2.380793 9.369815 -0.041608 4 8 0 1.081694 8.427954 4.472777 5 7 0 1.113059 11.199951 5.092892 6 7 0 2.115476 10.928000 5.952827 7 7 0 2.702488 12.609295 4.559578 8 7 0 -0.488442 7.381186 6.490046 9 7 0 3.763521 4.213867 11.973990 10 6 0 3.041952 11.797871 5.593176 11 6 0 1.480424 12.199217 4.271086 12 6 0 -0.110829 10.433497 5.113689 13 6 0 -0.055747 9.193709 4.181044 14 6 0 -1.351871 8.340592 4.376921 15 6 0 -1.362349 7.116075 3.454838 16 6 0 -1.474215 7.892838 5.806629 17 6 0 -2.183561 7.277738 8.049043 18 6 0 -0.863941 7.032997 7.768803 19 6 0 2.979740 4.694533 11.262891 20 6 0 0.123597 6.439555 8.679948 21 6 0 -0.114768 6.363662 10.059695 22 6 0 0.815698 5.790174 10.909670 23 6 0 2.015253 5.284744 10.389201 24 6 0 2.268872 5.362423 9.013680 25 6 0 1.328758 5.935254 8.172199 26 6 0 0.065415 9.648017 2.731833 27 6 0 1.181928 9.294129 1.974005 28 6 0 1.294468 9.726224 0.661789 29 6 0 0.328220 10.510803 0.052516 30 6 0 -0.790361 10.871021 0.796339 31 6 0 -0.900856 10.438656 2.107410 32 1 0 3.995476 11.851798 6.101311 33 1 0 0.834185 12.593235 3.499029 34 1 0 0.907116 7.988419 5.327388 35 1 0 -2.211777 8.973381 4.140053 36 1 0 -2.733603 7.070143 8.955699 37 1 0 -1.028468 6.771475 10.479523 38 1 0 0.624289 5.738294 11.976023 39 1 0 3.197548 4.971604 8.611796 40 1 0 1.519897 5.989476 7.106325 41 1 0 1.956954 8.682331 2.418512 42 1 0 0.450738 10.829930 -0.976323 43 1 0 -1.578963 11.482783 0.372262 44 1 0 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6.330188 9.522013 4.977405 5.915259 18 C 2.540889 6.344952 8.774482 4.073719 5.332217 19 C 8.184030 11.569172 12.247804 7.977885 9.158267 20 C 3.980067 7.628970 9.473483 4.750996 6.042133 21 C 4.696024 8.720212 10.830563 6.075070 7.040340 22 C 6.069950 9.945463 11.627289 6.961482 7.949152 23 C 6.759906 10.211330 11.208176 6.764272 7.990902 24 C 6.292591 9.302464 9.903028 5.605949 7.126374 25 C 4.977760 7.982930 8.964910 4.467697 6.102925 26 C 5.259497 2.373014 3.623582 2.356324 3.013412 27 C 6.418113 3.622230 2.346423 2.646539 3.655729 28 C 7.587480 4.076257 1.342347 4.031676 4.673270 29 C 7.833086 3.615181 2.350270 4.944157 5.147454 30 C 6.919187 2.342432 3.607214 4.794723 4.710793 31 C 5.598939 1.353145 4.065700 3.683530 3.680832 32 H 7.988156 6.923585 6.819303 4.781731 3.122521 33 H 6.778651 3.420469 5.031754 4.284742 2.135278 34 H 4.104730 4.776693 5.736383 0.976743 3.226661 35 H 2.842043 2.284636 6.223756 3.354870 4.113399 36 H 2.448293 7.240438 10.601748 6.041252 6.839108 37 H 4.419990 8.731488 11.360837 6.578579 7.294747 38 H 6.767159 10.808586 12.676620 7.983870 8.800346 39 H 7.118228 9.742155 9.741291 5.792639 7.451180 40 H 4.921297 7.361796 7.953665 3.615767 5.600757 41 H 6.556095 4.511077 2.589298 2.247397 3.768669 42 H 8.866829 4.503122 2.594367 5.988346 6.116449 43 H 7.359818 2.554423 4.507282 5.764140 5.441629 44 H 4.149894 2.310159 6.143988 3.358791 2.072646 45 H 3.491398 3.838473 6.765822 2.722265 2.042161 46 H 4.205785 4.649470 5.472875 2.618294 5.172280 47 H 3.463373 4.388216 6.570840 3.938013 5.954073 48 H 4.608655 3.470421 4.877695 3.354515 5.254031 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432706 6.421983 0.000000 9 N 9.167881 11.250889 7.627892 0.000000 10 C 1.320751 1.357191 5.724960 9.937433 0.000000 11 C 2.201712 1.320921 5.658060 11.327536 2.085035 12 C 2.430045 3.599429 3.369504 10.037834 3.468639 13 C 3.295631 4.406515 2.967146 10.005780 4.286201 14 C 4.604417 5.890078 2.476140 10.045524 5.721691 15 C 5.732887 6.922342 3.169619 10.357283 6.774185 16 C 4.703133 6.422223 1.304069 8.888479 5.974162 17 C 6.016665 8.029654 2.305341 7.756307 7.332726 18 C 5.229316 7.356198 1.377481 6.858899 6.534017 19 C 8.234066 10.375679 6.482780 1.162331 9.088837 20 C 5.617019 7.854541 2.461083 5.390125 6.837873 21 C 6.532499 8.786134 3.730600 4.829831 7.710078 22 C 7.256513 9.507053 4.874954 3.508159 8.325488 23 C 7.178983 9.386471 5.085958 2.591288 8.153330 24 C 6.353582 8.517288 4.248166 3.509500 7.328881 25 C 5.520150 7.712392 2.867503 4.831652 6.629983 26 C 4.026898 4.366231 4.423737 11.341227 4.654990 27 C 4.401371 4.470751 5.181131 11.509709 4.777741 28 C 5.487568 5.048503 6.530433 12.823736 5.627078 29 C 6.179158 5.509485 7.204390 13.913096 6.302364 30 C 5.919164 5.420661 6.684939 13.783883 6.209293 31 C 4.911715 4.869178 5.359638 12.563989 5.435418 32 H 2.099964 2.150013 6.343738 9.637435 1.081812 33 H 3.230455 2.148390 6.153128 12.272725 3.145201 34 H 3.239204 5.016512 1.915226 8.159878 4.374940 35 H 5.082500 6.127469 3.320758 10.942017 6.139298 36 H 6.885773 8.919595 3.349169 7.712394 8.186270 37 H 6.903047 9.112953 4.071768 5.633644 8.106131 38 H 8.089226 10.321493 5.833799 3.489793 9.127119 39 H 6.612084 8.660247 4.888193 3.492683 7.465535 40 H 5.106300 7.190720 2.519937 5.646308 6.192232 41 H 4.190410 4.534427 4.924463 10.702243 4.578461 42 H 7.126997 6.235601 8.277836 14.915007 7.128087 43 H 6.715607 6.093724 7.445779 14.696237 6.979261 44 H 3.257741 3.958139 4.082527 10.968937 4.115929 45 H 2.515380 4.185040 2.759196 9.212353 3.745355 46 H 5.631210 6.950422 2.986334 9.629687 6.655981 47 H 6.631673 7.912924 3.468296 10.537649 7.735493 48 H 6.078907 6.931772 4.176433 11.319067 6.977636 11 12 13 14 15 11 C 0.000000 12 C 2.521871 0.000000 13 C 3.376538 1.552397 0.000000 14 C 4.787701 2.542295 1.564006 0.000000 15 C 5.880983 3.914509 2.559521 1.532902 0.000000 16 C 5.443590 2.965456 2.519294 1.503169 2.479273 17 C 7.205463 4.782398 4.812479 3.912269 4.669822 18 C 6.664826 4.379522 4.265427 3.667799 4.343456 19 C 10.365981 8.961027 8.922405 8.914774 9.256527 20 C 7.379210 5.359545 5.278035 4.930212 5.474257 21 C 8.372953 6.405197 6.524660 6.142687 6.763632 22 C 9.251405 7.484137 7.590644 7.340286 7.878859 23 C 9.248098 7.672086 7.623008 7.538120 7.927633 24 C 8.357966 6.825591 6.590673 6.593846 6.867444 25 C 7.380984 5.626819 5.335138 5.232166 5.557868 26 C 3.298511 2.514215 1.523577 2.534634 2.995326 27 C 3.715537 3.581480 2.532380 3.619859 3.661985 28 C 4.379190 4.721706 3.806811 4.767105 4.655393 29 C 4.687712 5.080769 4.350507 5.121816 5.094899 30 C 4.358261 4.392346 3.848281 4.420287 4.636207 31 C 3.667637 3.108357 2.562043 3.123455 3.614981 32 H 3.129842 4.455190 5.212031 6.625422 7.624775 33 H 1.081178 2.857385 3.579651 4.861534 5.901356 34 H 4.378959 2.657120 1.921961 2.475972 3.068860 35 H 4.904644 2.737497 2.167646 1.093602 2.154212 36 H 8.124716 5.740395 5.871777 4.948579 5.669384 37 H 8.619722 6.560841 6.817935 6.309395 7.041052 38 H 10.091707 8.347273 8.553598 8.271851 8.857517 39 H 8.603992 7.281098 6.931209 7.069757 7.210107 40 H 6.826495 5.136068 4.615954 4.607000 4.786431 41 H 4.003448 3.821817 2.723782 3.860113 3.813779 42 H 5.520010 6.128684 5.434352 6.172797 6.059306 43 H 5.007390 5.073219 4.697539 5.095315 5.349518 44 H 2.723468 1.091316 2.188169 2.813054 4.223482 45 H 3.300827 1.091453 2.176489 2.731044 4.174187 46 H 6.060766 4.218439 2.781334 2.167862 1.092443 47 H 6.834323 4.708121 3.511275 2.170684 1.092973 48 H 5.862041 4.237242 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735481 6.607681 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719645 3.026245 2.501490 3.716134 1.402242 22 C 5.975444 4.403588 3.772379 2.451178 2.423296 23 C 6.322856 5.203691 4.267625 1.428957 2.798838 24 C 5.540657 4.941974 3.762319 2.451604 2.423591 25 C 4.157490 3.762156 2.485095 3.717191 1.401621 26 C 3.860761 6.240900 5.750921 10.286362 6.758526 27 C 4.869057 7.231766 6.548129 10.520068 7.364667 28 C 6.123421 8.524277 7.900750 11.855017 8.744370 29 C 6.573608 8.983662 8.547366 12.904730 9.541986 30 C 5.868580 8.213063 7.959341 12.724441 9.089802 31 C 4.527047 6.851259 6.606910 11.483763 7.761480 32 H 6.758529 7.930711 7.043813 8.882571 7.136749 33 H 5.722539 7.619969 7.213242 11.281421 8.075558 34 H 2.430956 4.179086 3.163856 7.097581 3.775253 35 H 2.118737 4.261010 4.330079 9.797715 5.699552 36 H 3.489918 1.080586 2.214890 6.603707 2.938924 37 H 4.826187 2.738206 2.728271 4.581821 2.162382 38 H 6.863469 5.067059 4.646696 2.673227 3.406842 39 H 6.182875 5.881435 4.632026 2.674418 3.407154 40 H 3.778453 4.032857 2.685236 4.591847 2.151397 41 H 4.886262 7.128788 6.269240 9.755597 6.899044 42 H 7.638088 10.050613 9.624049 13.922547 10.612538 43 H 6.513910 8.773877 8.661448 13.618661 9.866636 44 H 3.379843 5.136004 5.003900 9.876002 6.124080 45 H 2.551911 3.918840 3.530731 8.121779 4.475402 46 H 2.763979 4.793454 4.183917 8.566041 5.079271 47 H 2.689683 4.480803 4.392783 9.428155 5.578144 48 H 3.434282 5.703983 5.399763 10.234441 6.521949 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426822 1.400862 0.000000 25 C 2.414528 2.788912 2.410298 1.385655 0.000000 26 C 8.032248 9.073196 9.026367 7.917268 6.706581 27 C 8.697554 9.605100 9.358693 8.136141 7.051327 28 C 10.080348 10.988211 10.717688 9.473453 8.413019 29 C 10.841524 11.849041 11.704906 10.515436 9.373685 30 C 10.323879 11.431269 11.449933 10.355108 9.124461 31 C 8.970081 10.101225 10.181089 9.138484 7.876134 32 H 7.917231 8.365082 8.089097 7.319498 6.812155 33 H 9.096727 10.059801 10.113527 9.206212 8.149346 34 H 5.106742 6.000210 5.844637 4.726413 3.533585 35 H 6.800753 8.070076 8.397957 7.541052 6.166345 36 H 2.928518 4.248984 5.272021 5.286248 4.290061 37 H 1.085087 2.132821 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158353 3.409018 3.873519 39 H 3.873716 3.409324 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394010 2.142933 1.084233 41 H 8.249602 9.042500 8.664807 7.390218 6.406714 42 H 11.918936 12.915463 12.742525 11.532537 10.412696 43 H 11.054214 12.213811 12.315566 11.266710 10.003447 44 H 7.090862 8.248154 8.557970 7.779321 6.543230 45 H 5.418963 6.518614 6.814160 6.092888 4.902400 46 H 6.434520 7.421078 7.300057 6.144441 4.914851 47 H 6.773550 7.929201 8.084594 7.121580 5.810542 48 H 7.826556 8.928640 8.928151 7.816275 6.534872 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395957 2.380279 2.723385 2.395500 1.384939 32 H 5.626314 5.611807 6.434431 7.199649 7.211719 33 H 3.139094 3.651126 4.059747 4.058444 3.593008 34 H 3.193686 3.609097 4.993778 5.875527 5.632161 35 H 2.761126 4.038796 4.995883 5.052050 4.099010 36 H 7.294959 8.307921 9.595263 10.023949 9.208584 37 H 8.336532 9.142946 10.512586 11.160002 10.517938 38 H 10.052528 10.629924 12.015183 12.846576 12.382708 39 H 8.139598 8.173569 9.456783 10.591367 10.572981 40 H 5.885288 6.113564 7.452929 8.462784 8.305583 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411441 3.870182 3.380227 2.164331 1.084430 44 H 2.738362 3.986807 4.924684 4.980568 4.046574 45 H 3.459716 4.486824 5.711446 6.134234 5.429872 46 H 3.321291 3.651945 4.734079 5.439958 5.222887 47 H 4.004647 4.723697 5.636631 5.958198 5.404404 48 H 2.663039 3.187350 3.924801 4.234174 3.847352 31 32 33 34 35 31 C 0.000000 32 H 6.474742 0.000000 33 H 3.096640 4.161173 0.000000 34 H 4.431781 5.006258 4.955053 0.000000 35 H 2.827929 7.117711 4.774112 3.479570 0.000000 36 H 7.848879 8.734544 8.544525 5.221370 5.204331 37 H 9.140940 8.379644 9.278451 5.636660 6.814506 38 H 11.036712 9.124257 10.903839 7.024771 8.939323 39 H 9.433590 7.367245 9.477085 5.013441 8.079078 40 H 7.116488 6.442466 7.555953 2.745158 5.623864 41 H 3.368759 5.269165 4.209904 3.169421 4.519594 42 H 3.389588 7.981371 4.825459 6.929591 6.059130 43 H 2.135596 8.002034 4.102812 6.553202 4.570974 44 H 2.802975 5.152989 2.684239 3.639716 2.561260 45 H 4.102921 4.594124 3.789912 2.552692 3.023436 46 H 4.246933 7.399134 6.235505 2.645293 3.062039 47 H 4.425974 8.583117 6.822668 3.878724 2.513591 48 H 3.064512 7.871964 5.722034 3.742023 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306237 0.000000 38 H 4.708675 2.457353 0.000000 39 H 6.300848 4.958543 4.304358 0.000000 40 H 4.762382 4.299319 4.957738 2.473261 0.000000 41 H 8.205808 8.805907 10.089072 7.325663 5.423844 42 H 11.086978 12.243182 13.918267 11.567065 9.481682 43 H 9.720081 11.164954 13.133954 11.536917 9.226428 44 H 6.026939 7.105312 9.057725 8.292719 6.097789 45 H 4.824248 5.524322 7.339421 6.662762 4.587152 46 H 5.804908 6.869980 8.446138 6.371979 4.036499 47 H 5.371498 6.958566 8.857942 7.541261 5.154889 48 H 6.700663 8.106389 9.918053 8.081852 5.697032 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953018 2.522813 0.000000 44 H 4.472757 5.980393 4.525142 0.000000 45 H 4.562842 7.193157 6.080593 1.772827 0.000000 46 H 3.490851 6.395497 6.058333 4.762406 4.401567 47 H 4.892011 6.872574 5.984579 4.908075 4.821360 48 H 3.550090 5.131427 4.545188 4.413757 4.734834 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305668 0.0724292 0.0656209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9870831620 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= 0.000025 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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2792. Iteration 1 A*A^-1 deviation from orthogonality is 2.94D-15 for 1351 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2926. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2282 255. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 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 -0.000000106 0.000000123 -0.000000270 2 9 0.000000249 0.000000688 0.000000410 3 9 0.000000141 0.000000835 0.000000155 4 8 -0.000000047 0.000000107 0.000000120 5 7 0.000000494 -0.000000001 0.000000527 6 7 0.000000044 -0.000000172 0.000000356 7 7 0.000000442 0.000000038 0.000000711 8 7 -0.000000273 -0.000000045 -0.000000189 9 7 -0.000000442 -0.000001497 -0.000000792 10 6 0.000000277 -0.000000343 0.000000761 11 6 0.000000138 0.000000063 0.000000687 12 6 0.000000071 0.000000169 0.000000415 13 6 0.000000002 0.000000178 0.000000061 14 6 -0.000000055 0.000000421 -0.000000009 15 6 -0.000000082 0.000000515 -0.000000302 16 6 0.000000147 0.000000018 -0.000000025 17 6 -0.000000150 -0.000000320 -0.000000106 18 6 0.000000059 -0.000000286 -0.000000613 19 6 -0.000000346 -0.000001320 -0.000000657 20 6 -0.000000191 -0.000000610 -0.000000393 21 6 -0.000000207 -0.000000838 -0.000000329 22 6 -0.000000315 -0.000001061 -0.000000482 23 6 -0.000000307 -0.000001055 -0.000000687 24 6 -0.000000274 -0.000000822 -0.000000530 25 6 -0.000000247 -0.000000577 -0.000000485 26 6 0.000000093 0.000000552 0.000000197 27 6 0.000000012 0.000000612 0.000000209 28 6 0.000000197 0.000000774 0.000000270 29 6 0.000000177 0.000001028 0.000000338 30 6 0.000000193 0.000000985 0.000000446 31 6 0.000000279 0.000000650 0.000000437 32 1 0.000000310 -0.000000420 0.000000655 33 1 0.000000389 0.000000309 0.000000754 34 1 -0.000000011 0.000000024 -0.000000215 35 1 0.000000053 0.000000432 0.000000066 36 1 -0.000000219 -0.000000391 -0.000000239 37 1 -0.000000218 -0.000000835 -0.000000331 38 1 -0.000000300 -0.000001256 -0.000000514 39 1 -0.000000329 -0.000000814 -0.000000644 40 1 -0.000000224 -0.000000394 -0.000000434 41 1 0.000000045 0.000000426 0.000000016 42 1 0.000000246 0.000001194 0.000000408 43 1 0.000000297 0.000001114 0.000000526 44 1 0.000000239 0.000000219 0.000000489 45 1 0.000000158 -0.000000087 0.000000223 46 1 -0.000000185 0.000000402 -0.000000390 47 1 -0.000000153 0.000000566 -0.000000395 48 1 -0.000000075 0.000000702 -0.000000207 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001497 RMS 0.000000483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000153 RMS 0.000000043 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= 5.78D-11 DEPred=-9.12D-12 R=-6.33D+00 Trust test=-6.33D+00 RLast= 6.56D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00208 0.00314 0.00342 0.00420 0.00693 Eigenvalues --- 0.00849 0.00956 0.01331 0.01483 0.01655 Eigenvalues --- 0.01805 0.01915 0.02037 0.02072 0.02078 Eigenvalues --- 0.02139 0.02150 0.02169 0.02184 0.02194 Eigenvalues --- 0.02203 0.02211 0.02219 0.02236 0.02242 Eigenvalues --- 0.02261 0.02269 0.02286 0.02295 0.02405 Eigenvalues --- 0.02449 0.02500 0.03199 0.04546 0.04780 Eigenvalues --- 0.04888 0.05064 0.05448 0.05546 0.05598 Eigenvalues --- 0.05845 0.05929 0.06537 0.06701 0.07449 Eigenvalues --- 0.07472 0.08510 0.08659 0.09840 0.12720 Eigenvalues --- 0.14921 0.15364 0.15819 0.15903 0.15961 Eigenvalues --- 0.15993 0.16001 0.16002 0.16010 0.16019 Eigenvalues --- 0.16028 0.16098 0.16137 0.16943 0.18126 Eigenvalues --- 0.19091 0.19489 0.20764 0.21668 0.22109 Eigenvalues --- 0.22191 0.22859 0.23070 0.23505 0.23795 Eigenvalues --- 0.24234 0.24562 0.24804 0.24900 0.25010 Eigenvalues --- 0.25114 0.25378 0.25755 0.26233 0.26706 Eigenvalues --- 0.27493 0.28591 0.29548 0.29970 0.30756 Eigenvalues --- 0.32719 0.33564 0.34462 0.34500 0.34552 Eigenvalues --- 0.34685 0.34731 0.34786 0.35066 0.35349 Eigenvalues --- 0.35419 0.35446 0.35482 0.35496 0.35556 Eigenvalues --- 0.35679 0.35915 0.35996 0.36440 0.37006 Eigenvalues --- 0.39749 0.40964 0.41539 0.42242 0.42531 Eigenvalues --- 0.42975 0.44035 0.45490 0.45689 0.46795 Eigenvalues --- 0.46915 0.46964 0.47452 0.47718 0.47839 Eigenvalues --- 0.48076 0.48761 0.49269 0.51544 0.51823 Eigenvalues --- 0.52971 0.54203 0.54352 0.56791 0.59576 Eigenvalues --- 0.62415 0.68012 1.26607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 225 224 223 222 221 220 219 218 217 216 RFO step: Lambda=-3.12284102D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08477192D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002071 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 -0.00000 0.00000 -0.00000 -0.00000 3.27903 R2 3.23777 0.00000 0.00000 0.00000 0.00000 3.23777 R3 2.55707 -0.00000 0.00000 -0.00000 -0.00000 2.55707 R4 2.53667 0.00000 0.00000 -0.00000 -0.00000 2.53667 R5 2.64916 -0.00000 0.00000 0.00000 0.00000 2.64916 R6 1.84578 -0.00000 0.00000 -0.00000 -0.00000 1.84578 R7 2.54818 -0.00000 0.00000 -0.00000 -0.00000 2.54818 R8 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R9 2.72919 0.00000 0.00000 0.00000 0.00000 2.72919 R10 2.49586 -0.00000 0.00000 0.00000 0.00000 2.49586 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49618 0.00000 0.00000 0.00000 0.00000 2.49618 R13 2.46433 -0.00000 0.00000 -0.00000 -0.00000 2.46433 R14 2.60306 -0.00000 0.00000 -0.00000 -0.00000 2.60306 R15 2.19649 -0.00000 0.00000 0.00000 0.00000 2.19649 R16 2.04433 0.00000 0.00000 0.00000 0.00000 2.04433 R17 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R18 2.93360 0.00000 0.00000 0.00000 0.00000 2.93361 R19 2.06229 -0.00000 0.00000 -0.00000 -0.00000 2.06229 R20 2.06255 -0.00000 0.00000 -0.00000 -0.00000 2.06255 R21 2.95554 -0.00000 0.00000 -0.00000 -0.00000 2.95554 R22 2.87914 -0.00000 0.00000 -0.00000 -0.00000 2.87914 R23 2.89676 0.00000 0.00000 0.00000 0.00000 2.89676 R24 2.84058 -0.00000 0.00000 -0.00000 -0.00000 2.84058 R25 2.06661 -0.00000 0.00000 -0.00000 -0.00000 2.06661 R26 2.06442 -0.00000 0.00000 -0.00000 -0.00000 2.06442 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06500 -0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59094 0.00000 0.00000 0.00000 0.00000 2.59095 R30 2.04201 0.00000 0.00000 0.00000 0.00000 2.04201 R31 2.77577 0.00000 0.00000 0.00000 0.00000 2.77577 R32 2.70034 0.00000 0.00000 -0.00000 -0.00000 2.70034 R33 2.64985 0.00000 0.00000 0.00000 0.00000 2.64985 R34 2.64868 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 1.85758 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.11036 -0.00000 0.00000 -0.00000 -0.00000 2.11036 A5 2.25826 -0.00000 0.00000 0.00000 0.00000 2.25826 A6 1.78747 0.00000 0.00000 0.00000 0.00000 1.78747 A7 1.78454 -0.00000 0.00000 0.00000 0.00000 1.78454 A8 1.96018 0.00000 0.00000 0.00000 0.00000 1.96018 A9 2.01053 -0.00000 0.00000 -0.00000 -0.00000 2.01053 A10 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A11 2.15121 0.00000 0.00000 0.00000 0.00000 2.15121 A12 1.92827 -0.00000 0.00000 -0.00000 -0.00000 1.92827 A13 2.14580 0.00000 0.00000 0.00000 0.00000 2.14580 A14 2.20906 0.00000 0.00000 0.00000 0.00000 2.20906 A15 1.96613 -0.00000 0.00000 -0.00000 -0.00000 1.96613 A16 1.90001 0.00000 0.00000 0.00000 0.00000 1.90001 A17 1.85811 0.00000 0.00000 -0.00000 -0.00000 1.85811 A18 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A19 1.91261 0.00000 0.00000 -0.00000 -0.00000 1.91261 A20 1.89580 -0.00000 0.00000 0.00000 0.00000 1.89580 A21 1.91772 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0.00000 0.00000 2.09562 A59 2.09378 0.00000 0.00000 -0.00000 -0.00000 2.09378 A60 2.09023 -0.00000 0.00000 -0.00000 -0.00000 2.09023 A61 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A62 2.09994 -0.00000 0.00000 -0.00000 -0.00000 2.09994 A63 2.10844 0.00000 0.00000 0.00000 0.00000 2.10844 A64 2.08255 -0.00000 0.00000 0.00000 0.00000 2.08255 A65 2.09216 -0.00000 0.00000 -0.00000 -0.00000 2.09216 A66 2.09985 0.00000 0.00000 0.00000 0.00000 2.09985 A67 2.14042 -0.00000 0.00000 -0.00000 -0.00000 2.14042 A68 2.04281 0.00000 0.00000 0.00000 0.00000 2.04281 A69 2.09460 0.00000 0.00000 0.00000 0.00000 2.09460 A70 2.08652 0.00000 0.00000 0.00000 0.00000 2.08652 A71 2.10207 -0.00000 0.00000 -0.00000 -0.00000 2.10207 A72 2.07032 0.00000 0.00000 0.00000 0.00000 2.07032 A73 2.07625 0.00000 0.00000 0.00000 0.00000 2.07626 A74 2.13661 -0.00000 0.00000 -0.00000 -0.00000 2.13661 A75 2.06268 -0.00000 0.00000 0.00000 0.00000 2.06268 A76 2.10028 0.00000 0.00000 0.00000 0.00000 2.10028 A77 2.12022 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-0.00000 -0.00000 0.01441 D103 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D104 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D105 -0.01260 0.00000 0.00000 0.00000 0.00000 -0.01260 D106 3.12606 0.00000 0.00000 0.00000 0.00000 3.12607 D107 -3.13848 0.00000 0.00000 -0.00000 -0.00000 -3.13848 D108 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D109 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D110 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D111 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D112 -3.14090 -0.00000 0.00000 -0.00000 -0.00000 -3.14090 D113 -3.14117 -0.00000 0.00000 -0.00000 -0.00000 -3.14117 D114 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D115 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D116 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D117 0.00007 -0.00000 0.00000 -0.00000 -0.00000 0.00007 D118 -3.14079 -0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D120 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D121 3.13842 0.00000 0.00000 0.00000 0.00000 3.13842 D122 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D123 -0.00389 -0.00000 0.00000 0.00000 0.00000 -0.00389 D124 3.14058 -0.00000 0.00000 -0.00000 -0.00000 3.14058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000120 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.030221D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963930 7.975236 6.692540 2 9 0 -2.001261 10.812199 2.800647 3 9 0 2.380783 9.369801 -0.041615 4 8 0 1.081694 8.427958 4.472778 5 7 0 1.113067 11.199952 5.092887 6 7 0 2.115474 10.928007 5.952834 7 7 0 2.702506 12.609283 4.559571 8 7 0 -0.488441 7.381194 6.490051 9 7 0 3.763521 4.213865 11.973992 10 6 0 3.041957 11.797871 5.593182 11 6 0 1.480442 12.199207 4.271073 12 6 0 -0.110826 10.433504 5.113686 13 6 0 -0.055747 9.193713 4.181044 14 6 0 -1.351872 8.340599 4.376925 15 6 0 -1.362356 7.116081 3.454843 16 6 0 -1.474214 7.892846 5.806633 17 6 0 -2.183561 7.277737 8.049044 18 6 0 -0.863940 7.032999 7.768805 19 6 0 2.979741 4.694532 11.262892 20 6 0 0.123598 6.439556 8.679950 21 6 0 -0.114784 6.363627 10.059693 22 6 0 0.815682 5.790138 10.909667 23 6 0 2.015253 5.284744 10.389203 24 6 0 2.268889 5.362458 9.013687 25 6 0 1.328775 5.935289 8.172206 26 6 0 0.065412 9.648017 2.731832 27 6 0 1.181923 9.294124 1.974002 28 6 0 1.294461 9.726215 0.661784 29 6 0 0.328213 10.510795 0.052512 30 6 0 -0.790365 10.871018 0.796336 31 6 0 -0.900858 10.438657 2.107408 32 1 0 3.995477 11.851799 6.101324 33 1 0 0.834212 12.593217 3.499005 34 1 0 0.907116 7.988424 5.327389 35 1 0 -2.211778 8.973389 4.140058 36 1 0 -2.733605 7.070140 8.955699 37 1 0 -1.028498 6.771412 10.479518 38 1 0 0.624260 5.738231 11.976016 39 1 0 3.197578 4.971666 8.611806 40 1 0 1.519927 5.989537 7.106336 41 1 0 1.956948 8.682325 2.418508 42 1 0 0.450728 10.829918 -0.976329 43 1 0 -1.578967 11.482781 0.372259 44 1 0 -0.940217 11.085504 4.834441 45 1 0 -0.254943 10.108846 6.145721 46 1 0 -0.479327 6.499207 3.636944 47 1 0 -2.254907 6.511475 3.634832 48 1 0 -1.362598 7.423918 2.406348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911407 0.000000 3 F 8.709741 5.418604 0.000000 4 O 4.636742 4.240900 4.791079 0.000000 5 N 5.438711 3.886355 5.596397 2.840681 0.000000 6 N 5.921687 5.186252 6.199340 3.083751 1.348438 7 N 7.624464 5.333737 5.636369 4.485314 2.190196 8 N 2.553808 5.260430 7.406055 2.762323 4.370332 9 N 9.343460 12.685463 13.148020 9.012158 10.157751 10 C 7.203597 5.848406 6.171192 4.056384 2.080486 11 C 6.592259 4.025941 5.235974 3.797631 1.344936 12 C 4.083634 3.011196 5.823805 2.419728 1.444226 13 C 4.031107 2.882710 4.878374 1.401878 2.494510 14 C 2.845047 3.002527 5.874986 2.437019 3.842450 15 C 3.712932 3.807553 5.596030 2.954757 5.048654 16 C 1.735187 4.223311 7.158519 2.932265 4.259155 17 C 1.713355 6.330192 9.522013 4.977407 5.915267 18 C 2.540889 6.344955 8.774481 4.073721 5.332221 19 C 8.184031 11.569176 12.247806 7.977889 9.158270 20 C 3.980068 7.628973 9.473484 4.750998 6.042138 21 C 4.696023 8.720225 10.830574 6.075084 7.040370 22 C 6.069949 9.945475 11.627299 6.961494 7.949179 23 C 6.759906 10.211333 11.208178 6.764275 7.990906 24 C 6.292593 9.302458 9.903019 5.605941 7.126354 25 C 4.977762 7.982922 8.964900 4.467686 6.102902 26 C 5.259498 2.373014 3.623582 2.356324 3.013414 27 C 6.418112 3.622230 2.346423 2.646540 3.655730 28 C 7.587479 4.076257 1.342347 4.031676 4.673273 29 C 7.833086 3.615181 2.350270 4.944157 5.147457 30 C 6.919187 2.342432 3.607214 4.794723 4.710796 31 C 5.598941 1.353145 4.065700 3.683530 3.680835 32 H 7.988155 6.923591 6.819329 4.781735 3.122521 33 H 6.778665 3.420474 5.031727 4.284725 2.135278 34 H 4.104730 4.776692 5.736383 0.976743 3.226657 35 H 2.842042 2.284637 6.223756 3.354870 4.113400 36 H 2.448293 7.240442 10.601747 6.041254 6.839118 37 H 4.419988 8.731512 11.360856 6.578600 7.294796 38 H 6.767158 10.808604 12.676637 7.983888 8.800386 39 H 7.118230 9.742142 9.741274 5.792623 7.451142 40 H 4.921300 7.361779 7.953644 3.615740 5.600708 41 H 6.556094 4.511076 2.589297 2.247398 3.768671 42 H 8.866829 4.503122 2.594368 5.988346 6.116453 43 H 7.359819 2.554423 4.507282 5.764140 5.441632 44 H 4.149905 2.310158 6.143988 3.358791 2.072647 45 H 3.491406 3.838470 6.765823 2.722264 2.042161 46 H 4.205779 4.649470 5.472872 2.618298 5.172280 47 H 3.463364 4.388214 6.570837 3.938015 5.954073 48 H 4.608650 3.470419 4.877692 3.354518 5.254031 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432703 6.421978 0.000000 9 N 9.167884 11.250885 7.627893 0.000000 10 C 1.320751 1.357191 5.724955 9.937431 0.000000 11 C 2.201712 1.320922 5.658057 11.327536 2.085035 12 C 2.430045 3.599430 3.369506 10.037842 3.468639 13 C 3.295637 4.406514 2.967147 10.005784 4.286204 14 C 4.604418 5.890077 2.476141 10.045526 5.721691 15 C 5.732892 6.922340 3.169621 10.357285 6.774188 16 C 4.703131 6.422221 1.304069 8.888480 5.974159 17 C 6.016667 8.029661 2.305341 7.756307 7.332729 18 C 5.229316 7.356199 1.377481 6.858899 6.534016 19 C 8.234069 10.375676 6.482781 1.162331 9.088834 20 C 5.617021 7.854541 2.461083 5.390125 6.837872 21 C 6.532527 8.786164 3.730604 4.829831 7.710106 22 C 7.256538 9.507079 4.874957 3.508159 8.325513 23 C 7.178985 9.386468 5.085959 2.591288 8.153328 24 C 6.353557 8.517255 4.248164 3.509501 7.328849 25 C 5.520122 7.712358 2.867501 4.831652 6.629949 26 C 4.026908 4.366233 4.423737 11.341231 4.654999 27 C 4.401386 4.470751 5.181131 11.509712 4.777754 28 C 5.487584 5.048506 6.530433 12.823740 5.627094 29 C 6.179173 5.509492 7.204390 13.913100 6.302380 30 C 5.919174 5.420669 6.684939 13.783887 6.209306 31 C 4.911723 4.869183 5.359638 12.563993 5.435427 32 H 2.099964 2.150013 6.343732 9.637430 1.081812 33 H 3.230454 2.148390 6.153125 12.272725 3.145201 34 H 3.239207 5.016503 1.915226 8.159882 4.374937 35 H 5.082500 6.127471 3.320759 10.942018 6.139299 36 H 6.885775 8.919604 3.349170 7.712395 8.186273 37 H 6.903094 9.113007 4.071774 5.633643 8.106181 38 H 8.089266 10.321537 5.833802 3.489793 9.127161 39 H 6.612041 8.660190 4.888190 3.492685 7.465479 40 H 5.106244 7.190656 2.519932 5.646308 6.192168 41 H 4.190427 4.534424 4.924462 10.702248 4.578473 42 H 7.127012 6.235609 8.277836 14.915011 7.128104 43 H 6.715615 6.093734 7.445780 14.696241 6.979273 44 H 3.257738 3.958142 4.082531 10.968945 4.115928 45 H 2.515375 4.185040 2.759197 9.212361 3.745351 46 H 5.631218 6.950419 2.986336 9.629689 6.655985 47 H 6.631676 7.912922 3.468298 10.537650 7.735495 48 H 6.078914 6.931771 4.176434 11.319069 6.977641 11 12 13 14 15 11 C 0.000000 12 C 2.521872 0.000000 13 C 3.376533 1.552397 0.000000 14 C 4.787699 2.542295 1.564005 0.000000 15 C 5.880978 3.914509 2.559521 1.532902 0.000000 16 C 5.443590 2.965459 2.519294 1.503169 2.479273 17 C 7.205474 4.782408 4.812482 3.912268 4.669817 18 C 6.664830 4.379529 4.265430 3.667799 4.343454 19 C 10.365982 8.961035 8.922409 8.914776 9.256529 20 C 7.379213 5.359553 5.278039 4.930213 5.474256 21 C 8.372983 6.405224 6.524675 6.142691 6.763627 22 C 9.251432 7.484161 7.590657 7.340290 7.878856 23 C 9.248099 7.672094 7.623012 7.538121 7.927634 24 C 8.357940 6.825581 6.590666 6.593845 6.867450 25 C 7.380956 5.626805 5.335129 5.232165 5.557874 26 C 3.298506 2.514215 1.523577 2.534634 2.995324 27 C 3.715529 3.581480 2.532380 3.619858 3.661983 28 C 4.379183 4.721707 3.806811 4.767104 4.655390 29 C 4.687710 5.080769 4.350507 5.121815 5.094896 30 C 4.358262 4.392345 3.848281 4.420286 4.636204 31 C 3.667638 3.108356 2.562042 3.123454 3.614979 32 H 3.129842 4.455190 5.212036 6.625423 7.624780 33 H 1.081178 2.857386 3.579642 4.861530 5.901346 34 H 4.378949 2.657120 1.921960 2.475972 3.068862 35 H 4.904646 2.737496 2.167646 1.093602 2.154212 36 H 8.124730 5.740405 5.871781 4.948578 5.669378 37 H 8.619775 6.560884 6.817959 6.309403 7.041045 38 H 10.091749 8.347306 8.553617 8.271857 8.857511 39 H 8.603945 7.281075 6.931194 7.069754 7.210116 40 H 6.826439 5.136034 4.615931 4.606995 4.786444 41 H 4.003437 3.821819 2.723783 3.860112 3.813777 42 H 5.520008 6.128684 5.434352 6.172796 6.059303 43 H 5.007394 5.073218 4.697539 5.095314 5.349516 44 H 2.723473 1.091316 2.188170 2.813056 4.223484 45 H 3.300829 1.091452 2.176489 2.731042 4.174186 46 H 6.060760 4.218441 2.781335 2.167862 1.092443 47 H 6.834320 4.708121 3.511275 2.170683 1.092973 48 H 5.862035 4.237242 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735482 6.607681 5.696574 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719647 3.026242 2.501491 3.716134 1.402242 22 C 5.975446 4.403586 3.772379 2.451177 2.423296 23 C 6.322857 5.203692 4.267626 1.428957 2.798839 24 C 5.540656 4.941977 3.762320 2.451604 2.423591 25 C 4.157488 3.762159 2.485095 3.717191 1.401621 26 C 3.860761 6.240902 5.750923 10.286365 6.758528 27 C 4.869056 7.231766 6.548129 10.520071 7.364669 28 C 6.123420 8.524277 7.900750 11.855020 8.744371 29 C 6.573607 8.983663 8.547367 12.904733 9.541988 30 C 5.868580 8.213065 7.959342 12.724444 9.089804 31 C 4.527047 6.851261 6.606912 11.483767 7.761482 32 H 6.758526 7.930711 7.043810 8.882566 7.136745 33 H 5.722540 7.619983 7.213248 11.281421 8.075562 34 H 2.430955 4.179087 3.163857 7.097584 3.775256 35 H 2.118737 4.261009 4.330079 9.797716 5.699552 36 H 3.489918 1.080586 2.214891 6.603709 2.938925 37 H 4.826192 2.738200 2.728272 4.581820 2.162382 38 H 6.863472 5.067055 4.646696 2.673227 3.406842 39 H 6.182873 5.881439 4.632027 2.674419 3.407154 40 H 3.778450 4.032862 2.685237 4.591847 2.151397 41 H 4.886260 7.128788 6.269240 9.755600 6.899046 42 H 7.638087 10.050614 9.624049 13.922550 10.612540 43 H 6.513910 8.773879 8.661450 13.618665 9.866639 44 H 3.379848 5.136017 5.003909 9.876010 6.124089 45 H 2.551913 3.918850 3.530739 8.121787 4.475410 46 H 2.763979 4.793449 4.183914 8.566043 5.079270 47 H 2.689682 4.480795 4.392780 9.428156 5.578142 48 H 3.434282 5.703978 5.399762 10.234443 6.521949 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426821 1.400862 0.000000 25 C 2.414528 2.788911 2.410298 1.385655 0.000000 26 C 8.032262 9.073209 9.026370 7.917261 6.706572 27 C 8.697566 9.605112 9.358696 8.136133 7.051318 28 C 10.080360 10.988223 10.717690 9.473445 8.413010 29 C 10.841537 11.849053 11.704909 10.515429 9.373677 30 C 10.323892 11.431281 11.449936 10.355101 9.124453 31 C 8.970095 10.101237 10.181092 9.138477 7.876126 32 H 7.917257 8.365106 8.089092 7.319461 6.812118 33 H 9.096758 10.059828 10.113529 9.206188 8.149320 34 H 5.106755 6.000221 5.844640 4.726406 3.533574 35 H 6.800758 8.070080 8.397958 7.541051 6.166342 36 H 2.928512 4.248980 5.272023 5.286254 4.290067 37 H 1.085087 2.132820 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158354 3.409018 3.873519 39 H 3.873716 3.409324 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394009 2.142933 1.084233 41 H 8.249614 9.042511 8.664810 7.390210 6.406704 42 H 11.918948 12.915474 12.742527 11.532530 10.412687 43 H 11.054227 12.213824 12.315569 11.266704 10.003439 44 H 7.090890 8.248179 8.557979 7.779313 6.543219 45 H 5.418993 6.518640 6.814169 6.092878 4.902386 46 H 6.434514 7.421073 7.300058 6.144449 4.914859 47 H 6.773538 7.929191 8.084594 7.121590 5.810553 48 H 7.826553 8.928638 8.928153 7.816280 6.534877 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395956 2.380279 2.723385 2.395500 1.384939 32 H 5.626326 5.611825 6.434454 7.199670 7.211735 33 H 3.139079 3.651103 4.059723 4.058427 3.592999 34 H 3.193685 3.609096 4.993778 5.875526 5.632160 35 H 2.761127 4.038797 4.995883 5.052050 4.099011 36 H 7.294962 8.307921 9.595263 10.023950 9.208586 37 H 8.336554 9.142967 10.512607 11.160023 10.517960 38 H 10.052546 10.629942 12.015200 12.846594 12.382727 39 H 8.139583 8.173552 9.456767 10.591351 10.572966 40 H 5.885267 6.113542 7.452908 8.462765 8.305564 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411440 3.870182 3.380227 2.164331 1.084430 44 H 2.738362 3.986807 4.924684 4.980567 4.046572 45 H 3.459715 4.486825 5.711446 6.134234 5.429871 46 H 3.321290 3.651943 4.734076 5.439955 5.222885 47 H 4.004645 4.723695 5.636628 5.958195 5.404401 48 H 2.663038 3.187347 3.924798 4.234170 3.847349 31 32 33 34 35 31 C 0.000000 32 H 6.474753 0.000000 33 H 3.096633 4.161173 0.000000 34 H 4.431781 5.006258 4.955040 0.000000 35 H 2.827930 7.117712 4.774114 3.479570 0.000000 36 H 7.848882 8.734544 8.544543 5.221372 5.204330 37 H 9.140963 8.379692 9.278506 5.636679 6.814514 38 H 11.036730 9.124299 10.903882 7.024787 8.939328 39 H 9.433576 7.367184 9.477040 5.013426 8.079074 40 H 7.116469 6.442400 7.555900 2.745130 5.623859 41 H 3.368759 5.269184 4.209879 3.169421 4.519594 42 H 3.389588 7.981394 4.825442 6.929591 6.059130 43 H 2.135596 8.002049 4.102809 6.553201 4.570975 44 H 2.802974 5.152987 2.684248 3.639717 2.561262 45 H 4.102919 4.594119 3.789916 2.552692 3.023433 46 H 4.246932 7.399141 6.235493 2.645297 3.062039 47 H 4.425972 8.583120 6.822660 3.878726 2.513590 48 H 3.064510 7.871973 5.722022 3.742024 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306221 0.000000 38 H 4.708668 2.457352 0.000000 39 H 6.300856 4.958543 4.304358 0.000000 40 H 4.762392 4.299320 4.957737 2.473260 0.000000 41 H 8.205808 8.805927 10.089089 7.325646 5.423820 42 H 11.086978 12.243203 13.918284 11.567049 9.481664 43 H 9.720083 11.164976 13.133973 11.536903 9.226411 44 H 6.026952 7.105356 9.057760 8.292699 6.097761 45 H 4.824259 5.524369 7.339457 6.662740 4.587118 46 H 5.804902 6.869971 8.446130 6.371991 4.036516 47 H 5.371488 6.958547 8.857927 7.541278 5.154913 48 H 6.700658 8.106384 9.918049 8.081859 5.697041 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953017 2.522812 0.000000 44 H 4.472758 5.980393 4.525140 0.000000 45 H 4.562843 7.193157 6.080591 1.772827 0.000000 46 H 3.490849 6.395494 6.058331 4.762408 4.401568 47 H 4.892010 6.872570 5.984577 4.908076 4.821359 48 H 3.550088 5.131423 4.545185 4.413757 4.734833 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305668 0.0724291 0.0656208 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9868849694 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= -0.000024 -0.000004 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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1514. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2269 259. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1628. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 2615 2495. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 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 -0.000000053 -0.000000008 0.000000006 2 9 0.000000185 0.000000702 0.000000401 3 9 0.000000097 0.000000862 0.000000186 4 8 0.000000023 0.000000110 -0.000000121 5 7 -0.000000001 0.000000001 0.000000533 6 7 0.000000325 -0.000000297 0.000000512 7 7 0.000000299 -0.000000059 0.000000813 8 7 -0.000000024 -0.000000178 -0.000000234 9 7 -0.000000411 -0.000001508 -0.000000773 10 6 0.000000275 -0.000000221 0.000000545 11 6 0.000000441 0.000000134 0.000000705 12 6 0.000000306 0.000000051 0.000000288 13 6 0.000000141 0.000000375 0.000000183 14 6 0.000000020 0.000000264 -0.000000068 15 6 -0.000000131 0.000000534 -0.000000246 16 6 -0.000000156 0.000000137 -0.000000239 17 6 -0.000000089 -0.000000214 -0.000000377 18 6 -0.000000287 -0.000000383 0.000000012 19 6 -0.000000317 -0.000001345 -0.000000656 20 6 -0.000000231 -0.000000551 -0.000000389 21 6 -0.000000232 -0.000000792 -0.000000527 22 6 -0.000000277 -0.000001037 -0.000000509 23 6 -0.000000369 -0.000001043 -0.000000525 24 6 -0.000000326 -0.000000821 -0.000000680 25 6 -0.000000272 -0.000000588 -0.000000450 26 6 0.000000157 0.000000508 0.000000205 27 6 0.000000158 0.000000543 0.000000106 28 6 0.000000078 0.000000850 0.000000197 29 6 0.000000253 0.000000988 0.000000391 30 6 0.000000267 0.000000946 0.000000430 31 6 0.000000111 0.000000803 0.000000256 32 1 0.000000258 -0.000000438 0.000000641 33 1 0.000000349 0.000000347 0.000000773 34 1 -0.000000069 -0.000000054 -0.000000003 35 1 0.000000052 0.000000499 0.000000059 36 1 -0.000000090 -0.000000391 -0.000000345 37 1 -0.000000156 -0.000000804 -0.000000337 38 1 -0.000000271 -0.000001227 -0.000000508 39 1 -0.000000315 -0.000000858 -0.000000622 40 1 -0.000000231 -0.000000425 -0.000000481 41 1 0.000000029 0.000000432 0.000000066 42 1 0.000000251 0.000001184 0.000000451 43 1 0.000000289 0.000001110 0.000000544 44 1 0.000000217 0.000000225 0.000000444 45 1 0.000000087 -0.000000055 0.000000353 46 1 -0.000000132 0.000000418 -0.000000378 47 1 -0.000000162 0.000000554 -0.000000398 48 1 -0.000000066 0.000000720 -0.000000232 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001508 RMS 0.000000481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000139 RMS 0.000000040 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= -3.77D-11 DEPred=-1.03D-11 R= 3.66D+00 Trust test= 3.66D+00 RLast= 6.83D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00208 0.00314 0.00342 0.00420 0.00693 Eigenvalues --- 0.00849 0.00956 0.01331 0.01483 0.01655 Eigenvalues --- 0.01805 0.01915 0.02037 0.02072 0.02078 Eigenvalues --- 0.02139 0.02150 0.02169 0.02184 0.02194 Eigenvalues --- 0.02203 0.02211 0.02219 0.02236 0.02242 Eigenvalues --- 0.02261 0.02269 0.02286 0.02295 0.02405 Eigenvalues --- 0.02449 0.02500 0.03199 0.04546 0.04780 Eigenvalues --- 0.04888 0.05064 0.05448 0.05546 0.05598 Eigenvalues --- 0.05845 0.05929 0.06537 0.06701 0.07449 Eigenvalues --- 0.07472 0.08510 0.08659 0.09840 0.12720 Eigenvalues --- 0.14921 0.15364 0.15819 0.15903 0.15961 Eigenvalues --- 0.15993 0.16001 0.16002 0.16010 0.16019 Eigenvalues --- 0.16028 0.16098 0.16137 0.16943 0.18126 Eigenvalues --- 0.19091 0.19489 0.20764 0.21668 0.22109 Eigenvalues --- 0.22191 0.22859 0.23070 0.23505 0.23795 Eigenvalues --- 0.24234 0.24562 0.24804 0.24900 0.25010 Eigenvalues --- 0.25114 0.25378 0.25755 0.26233 0.26706 Eigenvalues --- 0.27493 0.28591 0.29548 0.29970 0.30756 Eigenvalues --- 0.32719 0.33564 0.34462 0.34500 0.34552 Eigenvalues --- 0.34685 0.34731 0.34786 0.35066 0.35349 Eigenvalues --- 0.35419 0.35446 0.35482 0.35496 0.35556 Eigenvalues --- 0.35679 0.35915 0.35996 0.36440 0.37006 Eigenvalues --- 0.39749 0.40964 0.41539 0.42242 0.42531 Eigenvalues --- 0.42975 0.44035 0.45490 0.45689 0.46795 Eigenvalues --- 0.46915 0.46964 0.47452 0.47718 0.47839 Eigenvalues --- 0.48076 0.48761 0.49269 0.51544 0.51823 Eigenvalues --- 0.52971 0.54203 0.54352 0.56791 0.59576 Eigenvalues --- 0.62415 0.68012 1.26607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 226 225 224 223 222 221 220 219 218 217 RFO step: Lambda=-2.95722152D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08477188D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002074 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 0.00000 0.00000 0.00000 0.00000 3.27903 R2 3.23777 -0.00000 0.00000 -0.00000 -0.00000 3.23777 R3 2.55707 0.00000 0.00000 0.00000 0.00000 2.55707 R4 2.53667 -0.00000 0.00000 0.00000 0.00000 2.53667 R5 2.64916 0.00000 0.00000 -0.00000 -0.00000 2.64916 R6 1.84578 0.00000 0.00000 0.00000 0.00000 1.84578 R7 2.54818 0.00000 0.00000 0.00000 0.00000 2.54818 R8 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R9 2.72919 -0.00000 0.00000 -0.00000 -0.00000 2.72919 R10 2.49586 0.00000 0.00000 -0.00000 -0.00000 2.49586 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49618 -0.00000 0.00000 -0.00000 -0.00000 2.49618 R13 2.46433 0.00000 0.00000 0.00000 0.00000 2.46433 R14 2.60306 0.00000 0.00000 0.00000 0.00000 2.60306 R15 2.19649 0.00000 0.00000 -0.00000 -0.00000 2.19649 R16 2.04433 -0.00000 0.00000 -0.00000 -0.00000 2.04433 R17 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R18 2.93361 -0.00000 0.00000 -0.00000 -0.00000 2.93360 R19 2.06229 0.00000 0.00000 0.00000 0.00000 2.06229 R20 2.06255 0.00000 0.00000 0.00000 0.00000 2.06255 R21 2.95554 0.00000 0.00000 0.00000 0.00000 2.95554 R22 2.87914 0.00000 0.00000 0.00000 0.00000 2.87914 R23 2.89676 -0.00000 0.00000 -0.00000 -0.00000 2.89676 R24 2.84058 0.00000 0.00000 -0.00000 -0.00000 2.84058 R25 2.06661 0.00000 0.00000 0.00000 0.00000 2.06661 R26 2.06442 0.00000 0.00000 0.00000 0.00000 2.06442 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59095 -0.00000 0.00000 -0.00000 -0.00000 2.59094 R30 2.04201 -0.00000 0.00000 -0.00000 -0.00000 2.04201 R31 2.77577 -0.00000 0.00000 -0.00000 -0.00000 2.77577 R32 2.70034 0.00000 0.00000 0.00000 0.00000 2.70034 R33 2.64985 -0.00000 0.00000 -0.00000 -0.00000 2.64985 R34 2.64868 -0.00000 0.00000 0.00000 0.00000 2.64868 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05052 -0.00000 0.00000 0.00000 0.00000 2.05052 R37 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64725 0.00000 0.00000 0.00000 0.00000 2.64725 R40 2.61851 -0.00000 0.00000 -0.00000 -0.00000 2.61851 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 2.63625 0.00000 0.00000 0.00000 0.00000 2.63625 R44 2.63798 0.00000 0.00000 0.00000 0.00000 2.63798 R45 2.61936 -0.00000 0.00000 0.00000 0.00000 2.61936 R46 2.04628 0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61876 -0.00000 0.00000 -0.00000 -0.00000 2.61876 R48 2.62818 -0.00000 0.00000 0.00000 0.00000 2.62818 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61715 -0.00000 0.00000 -0.00000 -0.00000 2.61715 R51 2.04927 -0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56465 0.00000 0.00000 0.00000 0.00000 1.56465 A2 1.85758 -0.00000 0.00000 -0.00000 -0.00000 1.85758 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.11036 0.00000 0.00000 0.00000 0.00000 2.11036 A5 2.25826 -0.00000 0.00000 -0.00000 -0.00000 2.25826 A6 1.78747 -0.00000 0.00000 -0.00000 -0.00000 1.78747 A7 1.78454 0.00000 0.00000 -0.00000 -0.00000 1.78454 A8 1.96018 0.00000 0.00000 -0.00000 -0.00000 1.96018 A9 2.01053 0.00000 0.00000 0.00000 0.00000 2.01053 A10 2.12142 -0.00000 0.00000 -0.00000 -0.00000 2.12142 A11 2.15121 -0.00000 0.00000 -0.00000 -0.00000 2.15121 A12 1.92827 0.00000 0.00000 0.00000 0.00000 1.92827 A13 2.14580 -0.00000 0.00000 -0.00000 -0.00000 2.14580 A14 2.20906 -0.00000 0.00000 -0.00000 -0.00000 2.20906 A15 1.96613 0.00000 0.00000 0.00000 0.00000 1.96613 A16 1.90001 -0.00000 0.00000 -0.00000 -0.00000 1.90001 A17 1.85811 -0.00000 0.00000 0.00000 0.00000 1.85811 A18 1.92877 -0.00000 0.00000 -0.00000 -0.00000 1.92877 A19 1.91261 -0.00000 0.00000 0.00000 0.00000 1.91261 A20 1.89580 -0.00000 0.00000 -0.00000 -0.00000 1.89580 A21 1.91772 0.00000 0.00000 0.00000 0.00000 1.91772 A22 1.92664 0.00000 0.00000 -0.00000 -0.00000 1.92664 A23 1.87161 -0.00000 0.00000 -0.00000 -0.00000 1.87161 A24 1.90814 -0.00000 0.00000 -0.00000 -0.00000 1.90814 A25 1.91361 0.00000 0.00000 -0.00000 -0.00000 1.91361 A26 1.92589 0.00000 0.00000 0.00000 0.00000 1.92589 A27 1.94557 0.00000 0.00000 -0.00000 -0.00000 1.94557 A28 1.92735 -0.00000 0.00000 -0.00000 -0.00000 1.92735 A29 1.88481 -0.00000 0.00000 -0.00000 -0.00000 1.88481 A30 1.91094 0.00000 0.00000 0.00000 0.00000 1.91094 A31 1.90346 0.00000 0.00000 0.00000 0.00000 1.90346 A32 1.89059 -0.00000 0.00000 0.00000 0.00000 1.89059 A33 1.92333 -0.00000 0.00000 -0.00000 -0.00000 1.92333 A34 1.92668 0.00000 0.00000 0.00000 0.00000 1.92668 A35 1.93064 -0.00000 0.00000 -0.00000 -0.00000 1.93064 A36 1.89681 0.00000 0.00000 0.00000 0.00000 1.89681 A37 1.89567 0.00000 0.00000 -0.00000 -0.00000 1.89567 A38 1.88984 -0.00000 0.00000 0.00000 0.00000 1.88984 A39 1.98237 -0.00000 0.00000 -0.00000 -0.00000 1.98237 A40 2.14282 0.00000 0.00000 0.00000 0.00000 2.14282 A41 2.15772 0.00000 0.00000 -0.00000 -0.00000 2.15772 A42 1.92753 0.00000 0.00000 0.00000 0.00000 1.92753 A43 2.10674 -0.00000 0.00000 0.00000 0.00000 2.10674 A44 2.24865 -0.00000 0.00000 -0.00000 -0.00000 2.24865 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08828 -0.00000 0.00000 -0.00000 -0.00000 2.08828 A47 2.20485 0.00000 0.00000 0.00000 0.00000 2.20485 A48 2.11523 -0.00000 0.00000 -0.00000 -0.00000 2.11523 A49 2.09293 -0.00000 0.00000 -0.00000 -0.00000 2.09293 A50 2.07503 0.00000 0.00000 0.00000 0.00000 2.07503 A51 2.10856 0.00000 0.00000 -0.00000 -0.00000 2.10856 A52 2.09844 -0.00000 0.00000 -0.00000 -0.00000 2.09844 A53 2.07604 -0.00000 0.00000 0.00000 0.00000 2.07604 A54 2.09029 0.00000 0.00000 -0.00000 -0.00000 2.09029 A55 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A56 2.09297 -0.00000 0.00000 -0.00000 -0.00000 2.09297 A57 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A58 2.09562 -0.00000 0.00000 -0.00000 -0.00000 2.09562 A59 2.09378 -0.00000 0.00000 0.00000 0.00000 2.09378 A60 2.09023 -0.00000 0.00000 0.00000 0.00000 2.09023 A61 2.09301 -0.00000 0.00000 -0.00000 -0.00000 2.09301 A62 2.09994 0.00000 0.00000 0.00000 0.00000 2.09994 A63 2.10844 0.00000 0.00000 -0.00000 -0.00000 2.10844 A64 2.08255 0.00000 0.00000 -0.00000 -0.00000 2.08255 A65 2.09216 -0.00000 0.00000 0.00000 0.00000 2.09216 A66 2.09985 -0.00000 0.00000 -0.00000 -0.00000 2.09985 A67 2.14042 0.00000 0.00000 0.00000 0.00000 2.14042 A68 2.04281 -0.00000 0.00000 -0.00000 -0.00000 2.04281 A69 2.09460 -0.00000 0.00000 -0.00000 -0.00000 2.09460 A70 2.08652 -0.00000 0.00000 -0.00000 -0.00000 2.08652 A71 2.10207 0.00000 0.00000 0.00000 0.00000 2.10207 A72 2.07032 -0.00000 0.00000 -0.00000 -0.00000 2.07032 A73 2.07626 -0.00000 0.00000 -0.00000 -0.00000 2.07625 A74 2.13661 0.00000 0.00000 0.00000 0.00000 2.13661 A75 2.06268 0.00000 0.00000 -0.00000 -0.00000 2.06268 A76 2.10028 -0.00000 0.00000 -0.00000 -0.00000 2.10028 A77 2.12022 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0.00000 0.00106 D121 3.13842 -0.00000 0.00000 -0.00000 -0.00000 3.13842 D122 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D123 -0.00389 0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14058 0.00000 0.00000 0.00000 0.00000 3.14058 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 0.000021 0.000004 NO Predicted change in Energy=-1.038860D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963930 7.975233 6.692537 2 9 0 -2.001262 10.812194 2.800646 3 9 0 2.380793 9.369815 -0.041608 4 8 0 1.081694 8.427954 4.472777 5 7 0 1.113060 11.199951 5.092892 6 7 0 2.115477 10.927999 5.952826 7 7 0 2.702488 12.609295 4.559578 8 7 0 -0.488442 7.381186 6.490047 9 7 0 3.763521 4.213867 11.973991 10 6 0 3.041952 11.797871 5.593176 11 6 0 1.480423 12.199217 4.271087 12 6 0 -0.110829 10.433497 5.113689 13 6 0 -0.055747 9.193709 4.181044 14 6 0 -1.351871 8.340592 4.376921 15 6 0 -1.362350 7.116075 3.454838 16 6 0 -1.474215 7.892838 5.806629 17 6 0 -2.183561 7.277737 8.049043 18 6 0 -0.863941 7.032996 7.768803 19 6 0 2.979740 4.694534 11.262892 20 6 0 0.123597 6.439555 8.679948 21 6 0 -0.114769 6.363662 10.059695 22 6 0 0.815698 5.790174 10.909670 23 6 0 2.015253 5.284745 10.389202 24 6 0 2.268872 5.362423 9.013680 25 6 0 1.328758 5.935254 8.172199 26 6 0 0.065415 9.648017 2.731833 27 6 0 1.181928 9.294130 1.974005 28 6 0 1.294468 9.726224 0.661789 29 6 0 0.328220 10.510803 0.052516 30 6 0 -0.790361 10.871021 0.796339 31 6 0 -0.900856 10.438656 2.107410 32 1 0 3.995476 11.851798 6.101310 33 1 0 0.834185 12.593236 3.499030 34 1 0 0.907116 7.988419 5.327388 35 1 0 -2.211777 8.973381 4.140053 36 1 0 -2.733603 7.070142 8.955698 37 1 0 -1.028468 6.771475 10.479523 38 1 0 0.624289 5.738295 11.976023 39 1 0 3.197548 4.971604 8.611797 40 1 0 1.519897 5.989476 7.106325 41 1 0 1.956954 8.682332 2.418512 42 1 0 0.450738 10.829930 -0.976323 43 1 0 -1.578963 11.482783 0.372262 44 1 0 -0.940223 11.085494 4.834445 45 1 0 -0.254946 10.108837 6.145723 46 1 0 -0.479320 6.499204 3.636940 47 1 0 -2.254899 6.511466 3.634823 48 1 0 -1.362590 7.423913 2.406343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911404 0.000000 3 F 8.709744 5.418604 0.000000 4 O 4.636741 4.240901 4.791078 0.000000 5 N 5.438705 3.886354 5.596394 2.840685 0.000000 6 N 5.921687 5.186250 6.199320 3.083744 1.348438 7 N 7.624457 5.333731 5.636367 4.485323 2.190196 8 N 2.553808 5.260429 7.406056 2.762323 4.370333 9 N 9.343459 12.685460 13.148017 9.012154 10.157747 10 C 7.203595 5.848401 6.171173 4.056384 2.080486 11 C 6.592249 4.025936 5.235983 3.797643 1.344936 12 C 4.083627 3.011198 5.823803 2.419728 1.444225 13 C 4.031105 2.882711 4.878374 1.401878 2.494510 14 C 2.845048 3.002527 5.874987 2.437019 3.842451 15 C 3.712938 3.807554 5.596034 2.954755 5.048654 16 C 1.735187 4.223310 7.158521 2.932265 4.259155 17 C 1.713355 6.330188 9.522014 4.977406 5.915259 18 C 2.540889 6.344952 8.774482 4.073719 5.332217 19 C 8.184030 11.569172 12.247804 7.977886 9.158267 20 C 3.980067 7.628970 9.473483 4.750996 6.042133 21 C 4.696024 8.720211 10.830564 6.075070 7.040340 22 C 6.069950 9.945462 11.627289 6.961482 7.949152 23 C 6.759905 10.211330 11.208176 6.764272 7.990902 24 C 6.292591 9.302464 9.903028 5.605949 7.126374 25 C 4.977760 7.982929 8.964910 4.467697 6.102925 26 C 5.259497 2.373014 3.623582 2.356324 3.013412 27 C 6.418113 3.622230 2.346423 2.646539 3.655729 28 C 7.587480 4.076257 1.342347 4.031676 4.673270 29 C 7.833086 3.615181 2.350270 4.944157 5.147454 30 C 6.919187 2.342432 3.607214 4.794723 4.710793 31 C 5.598939 1.353145 4.065700 3.683530 3.680832 32 H 7.988156 6.923585 6.819302 4.781731 3.122521 33 H 6.778651 3.420469 5.031755 4.284743 2.135278 34 H 4.104730 4.776693 5.736383 0.976743 3.226660 35 H 2.842043 2.284636 6.223756 3.354869 4.113399 36 H 2.448293 7.240438 10.601748 6.041252 6.839109 37 H 4.419990 8.731488 11.360837 6.578579 7.294747 38 H 6.767159 10.808586 12.676621 7.983871 8.800346 39 H 7.118228 9.742155 9.741291 5.792640 7.451180 40 H 4.921297 7.361796 7.953665 3.615767 5.600757 41 H 6.556095 4.511077 2.589298 2.247397 3.768669 42 H 8.866829 4.503122 2.594367 5.988346 6.116449 43 H 7.359818 2.554423 4.507282 5.764140 5.441629 44 H 4.149895 2.310159 6.143988 3.358791 2.072646 45 H 3.491399 3.838473 6.765822 2.722265 2.042161 46 H 4.205785 4.649470 5.472875 2.618294 5.172280 47 H 3.463373 4.388216 6.570840 3.938013 5.954074 48 H 4.608655 3.470421 4.877695 3.354515 5.254031 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432706 6.421983 0.000000 9 N 9.167881 11.250889 7.627892 0.000000 10 C 1.320751 1.357191 5.724960 9.937433 0.000000 11 C 2.201712 1.320922 5.658060 11.327536 2.085035 12 C 2.430045 3.599429 3.369503 10.037834 3.468639 13 C 3.295631 4.406515 2.967146 10.005780 4.286201 14 C 4.604417 5.890078 2.476140 10.045524 5.721690 15 C 5.732886 6.922342 3.169620 10.357283 6.774185 16 C 4.703133 6.422223 1.304069 8.888479 5.974162 17 C 6.016665 8.029654 2.305341 7.756307 7.332727 18 C 5.229316 7.356198 1.377481 6.858899 6.534018 19 C 8.234066 10.375679 6.482780 1.162331 9.088837 20 C 5.617019 7.854541 2.461083 5.390125 6.837873 21 C 6.532499 8.786134 3.730600 4.829832 7.710079 22 C 7.256513 9.507053 4.874954 3.508159 8.325488 23 C 7.178983 9.386471 5.085958 2.591289 8.153330 24 C 6.353581 8.517288 4.248166 3.509500 7.328881 25 C 5.520150 7.712392 2.867503 4.831652 6.629983 26 C 4.026897 4.366232 4.423737 11.341227 4.654990 27 C 4.401370 4.470751 5.181131 11.509709 4.777741 28 C 5.487567 5.048503 6.530433 12.823736 5.627077 29 C 6.179158 5.509485 7.204390 13.913096 6.302364 30 C 5.919164 5.420661 6.684939 13.783883 6.209293 31 C 4.911715 4.869178 5.359638 12.563989 5.435418 32 H 2.099964 2.150013 6.343738 9.637435 1.081812 33 H 3.230455 2.148390 6.153128 12.272725 3.145201 34 H 3.239204 5.016512 1.915226 8.159878 4.374939 35 H 5.082500 6.127469 3.320758 10.942017 6.139298 36 H 6.885774 8.919595 3.349169 7.712394 8.186271 37 H 6.903047 9.112953 4.071768 5.633644 8.106131 38 H 8.089226 10.321493 5.833799 3.489794 9.127119 39 H 6.612084 8.660247 4.888194 3.492683 7.465534 40 H 5.106299 7.190720 2.519937 5.646308 6.192232 41 H 4.190409 4.534427 4.924463 10.702244 4.578460 42 H 7.126996 6.235601 8.277836 14.915007 7.128086 43 H 6.715606 6.093724 7.445779 14.696237 6.979261 44 H 3.257741 3.958139 4.082527 10.968937 4.115929 45 H 2.515381 4.185041 2.759196 9.212353 3.745355 46 H 5.631209 6.950422 2.986334 9.629687 6.655981 47 H 6.631673 7.912925 3.468296 10.537649 7.735493 48 H 6.078907 6.931772 4.176433 11.319067 6.977636 11 12 13 14 15 11 C 0.000000 12 C 2.521871 0.000000 13 C 3.376538 1.552397 0.000000 14 C 4.787701 2.542295 1.564006 0.000000 15 C 5.880983 3.914509 2.559521 1.532902 0.000000 16 C 5.443590 2.965456 2.519294 1.503169 2.479273 17 C 7.205463 4.782399 4.812479 3.912269 4.669822 18 C 6.664826 4.379522 4.265427 3.667799 4.343456 19 C 10.365981 8.961027 8.922405 8.914774 9.256528 20 C 7.379210 5.359545 5.278035 4.930212 5.474257 21 C 8.372952 6.405197 6.524660 6.142687 6.763632 22 C 9.251405 7.484137 7.590644 7.340286 7.878860 23 C 9.248098 7.672086 7.623008 7.538120 7.927633 24 C 8.357966 6.825591 6.590673 6.593846 6.867444 25 C 7.380984 5.626819 5.335138 5.232166 5.557868 26 C 3.298511 2.514215 1.523577 2.534634 2.995326 27 C 3.715538 3.581480 2.532380 3.619859 3.661985 28 C 4.379190 4.721706 3.806811 4.767105 4.655393 29 C 4.687713 5.080768 4.350507 5.121816 5.094899 30 C 4.358261 4.392346 3.848281 4.420287 4.636206 31 C 3.667637 3.108357 2.562043 3.123455 3.614981 32 H 3.129842 4.455190 5.212031 6.625422 7.624774 33 H 1.081178 2.857385 3.579652 4.861534 5.901356 34 H 4.378959 2.657120 1.921961 2.475972 3.068860 35 H 4.904644 2.737497 2.167646 1.093602 2.154212 36 H 8.124717 5.740395 5.871778 4.948579 5.669384 37 H 8.619722 6.560841 6.817935 6.309395 7.041052 38 H 10.091707 8.347272 8.553598 8.271851 8.857517 39 H 8.603992 7.281098 6.931209 7.069757 7.210107 40 H 6.826495 5.136068 4.615954 4.607000 4.786432 41 H 4.003449 3.821817 2.723782 3.860113 3.813779 42 H 5.520010 6.128684 5.434352 6.172797 6.059306 43 H 5.007391 5.073219 4.697539 5.095315 5.349518 44 H 2.723468 1.091316 2.188169 2.813054 4.223482 45 H 3.300827 1.091453 2.176489 2.731044 4.174187 46 H 6.060766 4.218439 2.781334 2.167862 1.092443 47 H 6.834323 4.708121 3.511275 2.170684 1.092973 48 H 5.862041 4.237242 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735481 6.607681 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719645 3.026245 2.501490 3.716134 1.402242 22 C 5.975444 4.403588 3.772379 2.451178 2.423296 23 C 6.322856 5.203691 4.267625 1.428958 2.798838 24 C 5.540657 4.941974 3.762319 2.451604 2.423591 25 C 4.157490 3.762156 2.485095 3.717191 1.401621 26 C 3.860761 6.240900 5.750921 10.286362 6.758526 27 C 4.869057 7.231766 6.548129 10.520068 7.364667 28 C 6.123421 8.524277 7.900750 11.855017 8.744370 29 C 6.573608 8.983663 8.547366 12.904730 9.541986 30 C 5.868580 8.213063 7.959341 12.724441 9.089802 31 C 4.527047 6.851259 6.606910 11.483763 7.761480 32 H 6.758529 7.930712 7.043814 8.882571 7.136749 33 H 5.722539 7.619969 7.213242 11.281421 8.075558 34 H 2.430956 4.179086 3.163856 7.097581 3.775253 35 H 2.118737 4.261010 4.330079 9.797715 5.699552 36 H 3.489918 1.080586 2.214890 6.603707 2.938924 37 H 4.826187 2.738206 2.728271 4.581821 2.162382 38 H 6.863469 5.067059 4.646696 2.673227 3.406842 39 H 6.182875 5.881435 4.632026 2.674418 3.407154 40 H 3.778453 4.032857 2.685236 4.591847 2.151397 41 H 4.886262 7.128788 6.269240 9.755597 6.899045 42 H 7.638088 10.050613 9.624049 13.922547 10.612538 43 H 6.513910 8.773877 8.661448 13.618661 9.866636 44 H 3.379844 5.136005 5.003900 9.876002 6.124080 45 H 2.551912 3.918840 3.530731 8.121779 4.475402 46 H 2.763979 4.793454 4.183917 8.566042 5.079271 47 H 2.689683 4.480803 4.392783 9.428156 5.578144 48 H 3.434282 5.703983 5.399763 10.234442 6.521949 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426822 1.400862 0.000000 25 C 2.414528 2.788912 2.410298 1.385655 0.000000 26 C 8.032248 9.073196 9.026367 7.917268 6.706581 27 C 8.697554 9.605100 9.358693 8.136141 7.051327 28 C 10.080348 10.988211 10.717688 9.473453 8.413020 29 C 10.841524 11.849041 11.704906 10.515437 9.373686 30 C 10.323879 11.431269 11.449933 10.355108 9.124461 31 C 8.970081 10.101225 10.181089 9.138484 7.876134 32 H 7.917232 8.365082 8.089097 7.319498 6.812155 33 H 9.096726 10.059801 10.113527 9.206212 8.149346 34 H 5.106742 6.000210 5.844637 4.726413 3.533585 35 H 6.800753 8.070076 8.397957 7.541052 6.166345 36 H 2.928518 4.248984 5.272021 5.286248 4.290061 37 H 1.085087 2.132821 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158353 3.409018 3.873519 39 H 3.873716 3.409324 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394010 2.142933 1.084233 41 H 8.249602 9.042500 8.664807 7.390218 6.406714 42 H 11.918936 12.915463 12.742525 11.532537 10.412696 43 H 11.054213 12.213811 12.315566 11.266710 10.003447 44 H 7.090862 8.248154 8.557970 7.779321 6.543230 45 H 5.418963 6.518614 6.814160 6.092888 4.902400 46 H 6.434521 7.421078 7.300058 6.144442 4.914851 47 H 6.773550 7.929201 8.084594 7.121580 5.810542 48 H 7.826557 8.928640 8.928152 7.816275 6.534872 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395957 2.380279 2.723385 2.395500 1.384939 32 H 5.626314 5.611806 6.434431 7.199649 7.211718 33 H 3.139094 3.651127 4.059748 4.058445 3.593009 34 H 3.193686 3.609097 4.993778 5.875527 5.632161 35 H 2.761126 4.038796 4.995883 5.052050 4.099010 36 H 7.294960 8.307921 9.595263 10.023949 9.208584 37 H 8.336532 9.142946 10.512586 11.160002 10.517938 38 H 10.052528 10.629925 12.015183 12.846576 12.382708 39 H 8.139598 8.173569 9.456783 10.591367 10.572981 40 H 5.885288 6.113565 7.452930 8.462784 8.305583 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411441 3.870182 3.380227 2.164331 1.084430 44 H 2.738362 3.986807 4.924684 4.980568 4.046573 45 H 3.459716 4.486824 5.711446 6.134234 5.429872 46 H 3.321291 3.651945 4.734079 5.439958 5.222887 47 H 4.004647 4.723697 5.636631 5.958198 5.404404 48 H 2.663039 3.187350 3.924801 4.234174 3.847351 31 32 33 34 35 31 C 0.000000 32 H 6.474742 0.000000 33 H 3.096641 4.161173 0.000000 34 H 4.431781 5.006258 4.955053 0.000000 35 H 2.827929 7.117711 4.774112 3.479570 0.000000 36 H 7.848880 8.734545 8.544525 5.221370 5.204331 37 H 9.140940 8.379644 9.278451 5.636660 6.814506 38 H 11.036712 9.124258 10.903839 7.024771 8.939323 39 H 9.433590 7.367245 9.477085 5.013441 8.079078 40 H 7.116489 6.442466 7.555953 2.745158 5.623864 41 H 3.368759 5.269164 4.209905 3.169421 4.519594 42 H 3.389588 7.981371 4.825460 6.929592 6.059130 43 H 2.135596 8.002034 4.102812 6.553202 4.570974 44 H 2.802975 5.152989 2.684239 3.639716 2.561260 45 H 4.102921 4.594124 3.789912 2.552692 3.023435 46 H 4.246933 7.399133 6.235506 2.645294 3.062039 47 H 4.425974 8.583116 6.822668 3.878725 2.513591 48 H 3.064512 7.871964 5.722034 3.742023 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306237 0.000000 38 H 4.708675 2.457353 0.000000 39 H 6.300848 4.958543 4.304358 0.000000 40 H 4.762382 4.299319 4.957738 2.473261 0.000000 41 H 8.205808 8.805908 10.089072 7.325664 5.423844 42 H 11.086978 12.243182 13.918267 11.567065 9.481683 43 H 9.720081 11.164954 13.133954 11.536917 9.226428 44 H 6.026940 7.105312 9.057725 8.292719 6.097789 45 H 4.824248 5.524322 7.339421 6.662762 4.587152 46 H 5.804908 6.869981 8.446138 6.371979 4.036499 47 H 5.371497 6.958566 8.857942 7.541261 5.154889 48 H 6.700663 8.106389 9.918053 8.081852 5.697032 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953018 2.522813 0.000000 44 H 4.472757 5.980393 4.525141 0.000000 45 H 4.562842 7.193157 6.080593 1.772827 0.000000 46 H 3.490851 6.395497 6.058333 4.762405 4.401567 47 H 4.892011 6.872574 5.984579 4.908075 4.821360 48 H 3.550090 5.131426 4.545188 4.413757 4.734834 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305668 0.0724292 0.0656209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9870722667 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= 0.000025 0.000004 -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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2670. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 3280 3018. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 486. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2939 914. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 A.U. after 3 cycles NFock= 3 Conv=0.92D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000027 0.000000085 -0.000000217 2 9 0.000000232 0.000000693 0.000000423 3 9 0.000000118 0.000000840 0.000000176 4 8 -0.000000014 0.000000123 0.000000076 5 7 0.000000387 0.000000005 0.000000443 6 7 0.000000147 -0.000000226 0.000000488 7 7 0.000000352 -0.000000074 0.000000767 8 7 -0.000000089 -0.000000094 -0.000000196 9 7 -0.000000378 -0.000001536 -0.000000732 10 6 0.000000290 -0.000000238 0.000000662 11 6 0.000000303 0.000000185 0.000000660 12 6 0.000000024 0.000000129 0.000000400 13 6 0.000000014 0.000000158 0.000000098 14 6 -0.000000018 0.000000422 -0.000000043 15 6 -0.000000086 0.000000506 -0.000000305 16 6 -0.000000055 0.000000092 -0.000000088 17 6 -0.000000160 -0.000000304 -0.000000167 18 6 -0.000000113 -0.000000279 -0.000000481 19 6 -0.000000653 -0.000001132 -0.000000937 20 6 -0.000000179 -0.000000602 -0.000000401 21 6 -0.000000187 -0.000000863 -0.000000241 22 6 -0.000000153 -0.000001131 -0.000000546 23 6 -0.000000203 -0.000001117 -0.000000585 24 6 -0.000000273 -0.000000851 -0.000000325 25 6 -0.000000167 -0.000000616 -0.000000478 26 6 0.000000078 0.000000551 0.000000228 27 6 0.000000069 0.000000597 0.000000162 28 6 0.000000189 0.000000790 0.000000240 29 6 0.000000177 0.000001015 0.000000370 30 6 0.000000231 0.000000977 0.000000409 31 6 0.000000238 0.000000690 0.000000403 32 1 0.000000284 -0.000000436 0.000000656 33 1 0.000000375 0.000000290 0.000000759 34 1 -0.000000029 0.000000011 -0.000000184 35 1 0.000000041 0.000000440 0.000000069 36 1 -0.000000193 -0.000000381 -0.000000275 37 1 -0.000000229 -0.000000832 -0.000000341 38 1 -0.000000319 -0.000001245 -0.000000560 39 1 -0.000000368 -0.000000788 -0.000000660 40 1 -0.000000227 -0.000000384 -0.000000469 41 1 0.000000047 0.000000420 0.000000028 42 1 0.000000243 0.000001191 0.000000421 43 1 0.000000299 0.000001110 0.000000534 44 1 0.000000224 0.000000233 0.000000481 45 1 0.000000163 -0.000000104 0.000000256 46 1 -0.000000174 0.000000398 -0.000000383 47 1 -0.000000157 0.000000570 -0.000000388 48 1 -0.000000074 0.000000712 -0.000000209 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001536 RMS 0.000000481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000344 RMS 0.000000046 Search for a local minimum. Step number 227 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 227 DE= 1.59D-11 DEPred=-1.04D-11 R=-1.53D+00 Trust test=-1.53D+00 RLast= 6.95D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00208 0.00314 0.00342 0.00420 0.00693 Eigenvalues --- 0.00849 0.00956 0.01331 0.01483 0.01655 Eigenvalues --- 0.01805 0.01915 0.02037 0.02072 0.02078 Eigenvalues --- 0.02139 0.02150 0.02169 0.02184 0.02194 Eigenvalues --- 0.02203 0.02211 0.02219 0.02236 0.02242 Eigenvalues --- 0.02261 0.02269 0.02286 0.02295 0.02405 Eigenvalues --- 0.02449 0.02500 0.03199 0.04546 0.04780 Eigenvalues --- 0.04888 0.05064 0.05448 0.05546 0.05598 Eigenvalues --- 0.05845 0.05929 0.06537 0.06701 0.07449 Eigenvalues --- 0.07472 0.08510 0.08659 0.09840 0.12720 Eigenvalues --- 0.14921 0.15364 0.15819 0.15903 0.15961 Eigenvalues --- 0.15993 0.16001 0.16002 0.16010 0.16019 Eigenvalues --- 0.16028 0.16098 0.16137 0.16943 0.18126 Eigenvalues --- 0.19091 0.19489 0.20764 0.21668 0.22109 Eigenvalues --- 0.22191 0.22859 0.23070 0.23505 0.23795 Eigenvalues --- 0.24234 0.24562 0.24804 0.24900 0.25010 Eigenvalues --- 0.25114 0.25378 0.25755 0.26233 0.26706 Eigenvalues --- 0.27493 0.28591 0.29548 0.29970 0.30756 Eigenvalues --- 0.32719 0.33564 0.34462 0.34500 0.34552 Eigenvalues --- 0.34685 0.34731 0.34786 0.35066 0.35349 Eigenvalues --- 0.35419 0.35446 0.35482 0.35496 0.35556 Eigenvalues --- 0.35679 0.35915 0.35996 0.36440 0.37006 Eigenvalues --- 0.39749 0.40964 0.41539 0.42242 0.42531 Eigenvalues --- 0.42975 0.44035 0.45490 0.45689 0.46795 Eigenvalues --- 0.46915 0.46964 0.47452 0.47718 0.47839 Eigenvalues --- 0.48076 0.48761 0.49269 0.51544 0.51823 Eigenvalues --- 0.52971 0.54203 0.54352 0.56791 0.59576 Eigenvalues --- 0.62415 0.68012 1.26607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 227 226 225 224 223 222 221 220 219 218 RFO step: Lambda=-3.82800078D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08477192D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002377 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 -0.00000 0.00000 -0.00000 -0.00000 3.27903 R2 3.23777 0.00000 0.00000 0.00000 0.00000 3.23777 R3 2.55707 -0.00000 0.00000 -0.00000 -0.00000 2.55707 R4 2.53667 0.00000 0.00000 -0.00000 -0.00000 2.53667 R5 2.64916 -0.00000 0.00000 0.00000 0.00000 2.64916 R6 1.84578 -0.00000 0.00000 -0.00000 -0.00000 1.84578 R7 2.54818 -0.00000 0.00000 -0.00000 -0.00000 2.54818 R8 2.54156 0.00000 0.00000 -0.00000 -0.00000 2.54156 R9 2.72919 0.00000 0.00000 0.00000 0.00000 2.72919 R10 2.49586 0.00000 0.00000 0.00000 0.00000 2.49586 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49618 0.00000 0.00000 0.00000 0.00000 2.49618 R13 2.46433 0.00000 0.00000 0.00000 0.00000 2.46433 R14 2.60306 -0.00000 0.00000 -0.00000 -0.00000 2.60306 R15 2.19649 0.00000 0.00000 0.00000 0.00000 2.19649 R16 2.04433 0.00000 0.00000 0.00000 0.00000 2.04433 R17 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R18 2.93360 0.00000 0.00000 0.00000 0.00000 2.93360 R19 2.06229 -0.00000 0.00000 -0.00000 -0.00000 2.06229 R20 2.06255 -0.00000 0.00000 -0.00000 -0.00000 2.06255 R21 2.95554 -0.00000 0.00000 -0.00000 -0.00000 2.95554 R22 2.87914 -0.00000 0.00000 -0.00000 -0.00000 2.87914 R23 2.89676 0.00000 0.00000 0.00000 0.00000 2.89676 R24 2.84058 -0.00000 0.00000 0.00000 0.00000 2.84058 R25 2.06661 -0.00000 0.00000 0.00000 0.00000 2.06661 R26 2.06442 -0.00000 0.00000 0.00000 0.00000 2.06442 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06500 -0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59094 0.00000 0.00000 0.00000 0.00000 2.59095 R30 2.04201 0.00000 0.00000 -0.00000 -0.00000 2.04201 R31 2.77577 0.00000 0.00000 0.00000 0.00000 2.77577 R32 2.70034 -0.00000 0.00000 -0.00000 -0.00000 2.70034 R33 2.64985 0.00000 0.00000 0.00000 0.00000 2.64985 R34 2.64868 0.00000 0.00000 0.00000 0.00000 2.64868 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05052 0.00000 0.00000 -0.00000 -0.00000 2.05052 R37 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64725 -0.00000 0.00000 -0.00000 -0.00000 2.64725 R40 2.61851 -0.00000 0.00000 0.00000 0.00000 2.61851 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 2.63625 -0.00000 0.00000 0.00000 0.00000 2.63625 R44 2.63798 -0.00000 0.00000 -0.00000 -0.00000 2.63798 R45 2.61936 -0.00000 0.00000 -0.00000 -0.00000 2.61936 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61876 0.00000 0.00000 0.00000 0.00000 2.61876 R48 2.62818 -0.00000 0.00000 -0.00000 -0.00000 2.62818 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61715 0.00000 0.00000 0.00000 0.00000 2.61715 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56465 0.00000 0.00000 0.00000 0.00000 1.56465 A2 1.85758 0.00000 0.00000 -0.00000 -0.00000 1.85758 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.11036 -0.00000 0.00000 -0.00000 -0.00000 2.11036 A5 2.25826 0.00000 0.00000 0.00000 0.00000 2.25826 A6 1.78747 0.00000 0.00000 0.00000 0.00000 1.78747 A7 1.78454 0.00000 0.00000 0.00000 0.00000 1.78454 A8 1.96018 -0.00000 0.00000 0.00000 0.00000 1.96018 A9 2.01053 -0.00000 0.00000 -0.00000 -0.00000 2.01053 A10 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A11 2.15121 0.00000 0.00000 0.00000 0.00000 2.15121 A12 1.92827 -0.00000 0.00000 -0.00000 -0.00000 1.92827 A13 2.14580 0.00000 0.00000 -0.00000 -0.00000 2.14580 A14 2.20906 0.00000 0.00000 0.00000 0.00000 2.20906 A15 1.96613 -0.00000 0.00000 -0.00000 -0.00000 1.96613 A16 1.90001 0.00000 0.00000 0.00000 0.00000 1.90001 A17 1.85811 0.00000 0.00000 -0.00000 -0.00000 1.85811 A18 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A19 1.91261 0.00000 0.00000 -0.00000 -0.00000 1.91261 A20 1.89580 -0.00000 0.00000 0.00000 0.00000 1.89580 A21 1.91772 -0.00000 0.00000 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D121 3.13842 0.00000 0.00000 0.00000 0.00000 3.13842 D122 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D123 -0.00389 -0.00000 0.00000 0.00000 0.00000 -0.00389 D124 3.14058 -0.00000 0.00000 -0.00000 -0.00000 3.14058 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 0.000024 0.000004 NO Predicted change in Energy=-1.341865D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963930 7.975237 6.692540 2 9 0 -2.001261 10.812200 2.800647 3 9 0 2.380781 9.369798 -0.041615 4 8 0 1.081694 8.427958 4.472778 5 7 0 1.113068 11.199952 5.092886 6 7 0 2.115475 10.928009 5.952834 7 7 0 2.702507 12.609282 4.559568 8 7 0 -0.488441 7.381195 6.490052 9 7 0 3.763520 4.213864 11.973991 10 6 0 3.041958 11.797871 5.593181 11 6 0 1.480443 12.199206 4.271071 12 6 0 -0.110826 10.433505 5.113686 13 6 0 -0.055747 9.193713 4.181044 14 6 0 -1.351872 8.340600 4.376925 15 6 0 -1.362356 7.116081 3.454844 16 6 0 -1.474214 7.892847 5.806634 17 6 0 -2.183561 7.277737 8.049045 18 6 0 -0.863940 7.033000 7.768806 19 6 0 2.979740 4.694531 11.262892 20 6 0 0.123598 6.439556 8.679950 21 6 0 -0.114787 6.363622 10.059693 22 6 0 0.815679 5.790132 10.909667 23 6 0 2.015253 5.284743 10.389203 24 6 0 2.268891 5.362463 9.013688 25 6 0 1.328777 5.935294 8.172207 26 6 0 0.065412 9.648016 2.731832 27 6 0 1.181922 9.294123 1.974001 28 6 0 1.294460 9.726214 0.661784 29 6 0 0.328212 10.510794 0.052512 30 6 0 -0.790365 10.871018 0.796336 31 6 0 -0.900858 10.438657 2.107409 32 1 0 3.995478 11.851801 6.101323 33 1 0 0.834214 12.593215 3.499002 34 1 0 0.907116 7.988425 5.327389 35 1 0 -2.211778 8.973390 4.140059 36 1 0 -2.733605 7.070141 8.955699 37 1 0 -1.028502 6.771401 10.479518 38 1 0 0.624255 5.738220 11.976015 39 1 0 3.197582 4.971675 8.611807 40 1 0 1.519931 5.989547 7.106338 41 1 0 1.956948 8.682324 2.418508 42 1 0 0.450728 10.829917 -0.976329 43 1 0 -1.578967 11.482781 0.372259 44 1 0 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6.330193 9.522013 4.977407 5.915269 18 C 2.540889 6.344955 8.774482 4.073721 5.332223 19 C 8.184031 11.569176 12.247806 7.977889 9.158271 20 C 3.980068 7.628974 9.473484 4.750999 6.042139 21 C 4.696023 8.720228 10.830576 6.075086 7.040375 22 C 6.069949 9.945477 11.627301 6.961496 7.949184 23 C 6.759906 10.211334 11.208178 6.764275 7.990907 24 C 6.292593 9.302456 9.903018 5.605940 7.126352 25 C 4.977762 7.982920 8.964899 4.467684 6.102899 26 C 5.259498 2.373014 3.623582 2.356324 3.013414 27 C 6.418112 3.622230 2.346423 2.646540 3.655731 28 C 7.587479 4.076257 1.342347 4.031676 4.673273 29 C 7.833086 3.615181 2.350270 4.944158 5.147457 30 C 6.919188 2.342432 3.607214 4.794723 4.710796 31 C 5.598941 1.353145 4.065700 3.683530 3.680834 32 H 7.988156 6.923590 6.819331 4.781735 3.122521 33 H 6.778666 3.420473 5.031725 4.284723 2.135277 34 H 4.104730 4.776692 5.736383 0.976743 3.226657 35 H 2.842042 2.284637 6.223756 3.354870 4.113399 36 H 2.448292 7.240442 10.601747 6.041255 6.839120 37 H 4.419988 8.731516 11.360859 6.578604 7.294805 38 H 6.767158 10.808607 12.676639 7.983891 8.800393 39 H 7.118230 9.742139 9.741271 5.792619 7.451137 40 H 4.921301 7.361776 7.953640 3.615735 5.600701 41 H 6.556094 4.511077 2.589297 2.247398 3.768671 42 H 8.866829 4.503122 2.594368 5.988346 6.116453 43 H 7.359819 2.554423 4.507282 5.764140 5.441632 44 H 4.149906 2.310157 6.143989 3.358791 2.072648 45 H 3.491407 3.838470 6.765823 2.722264 2.042161 46 H 4.205778 4.649470 5.472871 2.618298 5.172280 47 H 3.463363 4.388215 6.570836 3.938015 5.954073 48 H 4.608650 3.470420 4.877691 3.354518 5.254031 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432704 6.421978 0.000000 9 N 9.167885 11.250887 7.627893 0.000000 10 C 1.320751 1.357191 5.724956 9.937432 0.000000 11 C 2.201712 1.320922 5.658057 11.327537 2.085035 12 C 2.430045 3.599430 3.369506 10.037842 3.468639 13 C 3.295637 4.406513 2.967147 10.005784 4.286204 14 C 4.604419 5.890077 2.476141 10.045526 5.721691 15 C 5.732892 6.922340 3.169621 10.357284 6.774188 16 C 4.703131 6.422221 1.304069 8.888479 5.974160 17 C 6.016668 8.029663 2.305341 7.756307 7.332730 18 C 5.229318 7.356200 1.377481 6.858899 6.534018 19 C 8.234070 10.375677 6.482781 1.162331 9.088836 20 C 5.617023 7.854542 2.461083 5.390125 6.837874 21 C 6.532533 8.786170 3.730604 4.829831 7.710113 22 C 7.256544 9.507085 4.874957 3.508158 8.325519 23 C 7.178987 9.386470 5.085958 2.591288 8.153330 24 C 6.353555 8.517252 4.248164 3.509500 7.328846 25 C 5.520119 7.712354 2.867500 4.831651 6.629946 26 C 4.026909 4.366232 4.423737 11.341231 4.654999 27 C 4.401388 4.470751 5.181131 11.509712 4.777755 28 C 5.487585 5.048505 6.530433 12.823739 5.627095 29 C 6.179173 5.509491 7.204390 13.913099 6.302380 30 C 5.919175 5.420668 6.684940 13.783887 6.209306 31 C 4.911723 4.869183 5.359638 12.563993 5.435427 32 H 2.099964 2.150013 6.343733 9.637433 1.081812 33 H 3.230455 2.148390 6.153125 12.272726 3.145201 34 H 3.239208 5.016503 1.915226 8.159882 4.374938 35 H 5.082500 6.127471 3.320759 10.942018 6.139299 36 H 6.885777 8.919606 3.349169 7.712396 8.186275 37 H 6.903104 9.113017 4.071775 5.633642 8.106191 38 H 8.089274 10.321546 5.833803 3.489792 9.127170 39 H 6.612035 8.660183 4.888190 3.492684 7.465473 40 H 5.106236 7.190648 2.519930 5.646308 6.192160 41 H 4.190429 4.534423 4.924462 10.702247 4.578474 42 H 7.127013 6.235609 8.277836 14.915011 7.128104 43 H 6.715615 6.093733 7.445780 14.696241 6.979273 44 H 3.257738 3.958142 4.082531 10.968945 4.115929 45 H 2.515374 4.185040 2.759198 9.212361 3.745351 46 H 5.631219 6.950418 2.986336 9.629688 6.655986 47 H 6.631676 7.912922 3.468298 10.537649 7.735495 48 H 6.078915 6.931770 4.176434 11.319068 6.977642 11 12 13 14 15 11 C 0.000000 12 C 2.521872 0.000000 13 C 3.376533 1.552397 0.000000 14 C 4.787699 2.542295 1.564005 0.000000 15 C 5.880977 3.914509 2.559521 1.532902 0.000000 16 C 5.443591 2.965459 2.519294 1.503169 2.479273 17 C 7.205475 4.782409 4.812482 3.912268 4.669817 18 C 6.664831 4.379530 4.265430 3.667799 4.343454 19 C 10.365983 8.961035 8.922409 8.914775 9.256528 20 C 7.379215 5.359554 5.278039 4.930213 5.474256 21 C 8.372989 6.405228 6.524677 6.142692 6.763627 22 C 9.251437 7.484164 7.590659 7.340291 7.878855 23 C 9.248100 7.672095 7.623012 7.538121 7.927633 24 C 8.357937 6.825579 6.590665 6.593845 6.867450 25 C 7.380953 5.626803 5.335127 5.232164 5.557874 26 C 3.298505 2.514215 1.523577 2.534634 2.995324 27 C 3.715528 3.581481 2.532380 3.619857 3.661983 28 C 4.379182 4.721707 3.806811 4.767104 4.655390 29 C 4.687709 5.080769 4.350507 5.121814 5.094896 30 C 4.358261 4.392345 3.848281 4.420286 4.636204 31 C 3.667637 3.108356 2.562043 3.123454 3.614979 32 H 3.129842 4.455190 5.212036 6.625423 7.624780 33 H 1.081178 2.857386 3.579641 4.861529 5.901345 34 H 4.378949 2.657120 1.921960 2.475972 3.068861 35 H 4.904646 2.737496 2.167646 1.093602 2.154212 36 H 8.124731 5.740406 5.871781 4.948578 5.669377 37 H 8.619784 6.560891 6.817963 6.309404 7.041044 38 H 10.091757 8.347311 8.553619 8.271857 8.857510 39 H 8.603939 7.281071 6.931191 7.069753 7.210116 40 H 6.826431 5.136029 4.615927 4.606994 4.786445 41 H 4.003436 3.821819 2.723783 3.860112 3.813776 42 H 5.520007 6.128684 5.434352 6.172795 6.059303 43 H 5.007393 5.073218 4.697539 5.095314 5.349515 44 H 2.723474 1.091316 2.188170 2.813056 4.223483 45 H 3.300829 1.091452 2.176489 2.731042 4.174186 46 H 6.060759 4.218441 2.781335 2.167862 1.092443 47 H 6.834319 4.708121 3.511275 2.170683 1.092973 48 H 5.862034 4.237242 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735482 6.607681 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719648 3.026242 2.501491 3.716134 1.402242 22 C 5.975446 4.403586 3.772379 2.451177 2.423296 23 C 6.322857 5.203692 4.267626 1.428957 2.798839 24 C 5.540656 4.941978 3.762320 2.451604 2.423591 25 C 4.157488 3.762160 2.485095 3.717190 1.401621 26 C 3.860761 6.240902 5.750923 10.286365 6.758529 27 C 4.869056 7.231767 6.548129 10.520071 7.364669 28 C 6.123420 8.524277 7.900751 11.855020 8.744371 29 C 6.573607 8.983663 8.547367 12.904733 9.541988 30 C 5.868580 8.213065 7.959343 12.724444 9.089805 31 C 4.527047 6.851262 6.606912 11.483767 7.761483 32 H 6.758526 7.930712 7.043812 8.882568 7.136747 33 H 5.722540 7.619985 7.213249 11.281422 8.075563 34 H 2.430955 4.179088 3.163857 7.097584 3.775256 35 H 2.118737 4.261010 4.330079 9.797716 5.699552 36 H 3.489917 1.080586 2.214891 6.603709 2.938925 37 H 4.826193 2.738199 2.728272 4.581820 2.162382 38 H 6.863472 5.067055 4.646696 2.673226 3.406842 39 H 6.182873 5.881439 4.632027 2.674419 3.407154 40 H 3.778450 4.032863 2.685237 4.591846 2.151398 41 H 4.886260 7.128789 6.269240 9.755600 6.899046 42 H 7.638087 10.050614 9.624049 13.922550 10.612540 43 H 6.513910 8.773880 8.661450 13.618664 9.866639 44 H 3.379848 5.136018 5.003910 9.876011 6.124090 45 H 2.551913 3.918852 3.530740 8.121787 4.475411 46 H 2.763979 4.793448 4.183914 8.566042 5.079269 47 H 2.689682 4.480794 4.392779 9.428155 5.578142 48 H 3.434282 5.703978 5.399761 10.234442 6.521949 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426821 1.400862 0.000000 25 C 2.414527 2.788911 2.410298 1.385655 0.000000 26 C 8.032264 9.073211 9.026370 7.917259 6.706570 27 C 8.697569 9.605113 9.358696 8.136132 7.051316 28 C 10.080362 10.988224 10.717690 9.473444 8.413008 29 C 10.841539 11.849054 11.704909 10.515428 9.373675 30 C 10.323895 11.431283 11.449937 10.355100 9.124451 31 C 8.970097 10.101239 10.181092 9.138476 7.876124 32 H 7.917264 8.365113 8.089094 7.319458 6.812115 33 H 9.096763 10.059833 10.113530 9.206185 8.149317 34 H 5.106757 6.000223 5.844640 4.726405 3.533573 35 H 6.800759 8.070081 8.397958 7.541050 6.166342 36 H 2.928512 4.248980 5.272024 5.286255 4.290068 37 H 1.085087 2.132820 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158353 3.409018 3.873518 39 H 3.873716 3.409324 2.157556 1.084754 2.148078 40 H 3.396254 3.873119 3.394009 2.142933 1.084233 41 H 8.249616 9.042513 8.664810 7.390208 6.406702 42 H 11.918950 12.915476 12.742527 11.532528 10.412686 43 H 11.054229 12.213825 12.315569 11.266702 10.003438 44 H 7.090893 8.248182 8.557980 7.779311 6.543217 45 H 5.418998 6.518643 6.814170 6.092876 4.902383 46 H 6.434513 7.421072 7.300058 6.144449 4.914860 47 H 6.773536 7.929189 8.084594 7.121591 5.810554 48 H 7.826553 8.928637 8.928152 7.816280 6.534877 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395956 2.380279 2.723385 2.395500 1.384939 32 H 5.626327 5.611826 6.434455 7.199671 7.211735 33 H 3.139077 3.651100 4.059721 4.058425 3.592997 34 H 3.193685 3.609096 4.993778 5.875526 5.632160 35 H 2.761126 4.038796 4.995883 5.052050 4.099011 36 H 7.294962 8.307922 9.595263 10.023950 9.208586 37 H 8.336558 9.142971 10.512610 11.160026 10.517964 38 H 10.052549 10.629945 12.015203 12.846596 12.382729 39 H 8.139580 8.173549 9.456764 10.591348 10.572963 40 H 5.885263 6.113538 7.452905 8.462761 8.305561 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411440 3.870182 3.380227 2.164331 1.084429 44 H 2.738362 3.986808 4.924685 4.980567 4.046573 45 H 3.459715 4.486825 5.711447 6.134234 5.429871 46 H 3.321290 3.651943 4.734076 5.439955 5.222885 47 H 4.004645 4.723694 5.636627 5.958194 5.404401 48 H 2.663037 3.187347 3.924797 4.234170 3.847348 31 32 33 34 35 31 C 0.000000 32 H 6.474753 0.000000 33 H 3.096631 4.161173 0.000000 34 H 4.431781 5.006259 4.955039 0.000000 35 H 2.827930 7.117712 4.774113 3.479569 0.000000 36 H 7.848882 8.734546 8.544544 5.221372 5.204330 37 H 9.140966 8.379703 9.278515 5.636683 6.814516 38 H 11.036733 9.124309 10.903889 7.024789 8.939329 39 H 9.433573 7.367177 9.477034 5.013424 8.079073 40 H 7.116466 6.442392 7.555893 2.745125 5.623857 41 H 3.368759 5.269185 4.209877 3.169422 4.519594 42 H 3.389588 7.981395 4.825440 6.929591 6.059130 43 H 2.135596 8.002049 4.102807 6.553201 4.570975 44 H 2.802974 5.152987 2.684249 3.639717 2.561262 45 H 4.102919 4.594119 3.789917 2.552692 3.023433 46 H 4.246932 7.399141 6.235491 2.645297 3.062039 47 H 4.425972 8.583120 6.822659 3.878726 2.513590 48 H 3.064510 7.871973 5.722020 3.742024 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306219 0.000000 38 H 4.708668 2.457351 0.000000 39 H 6.300857 4.958543 4.304358 0.000000 40 H 4.762393 4.299320 4.957737 2.473260 0.000000 41 H 8.205808 8.805931 10.089091 7.325643 5.423816 42 H 11.086978 12.243206 13.918287 11.567046 9.481660 43 H 9.720083 11.164980 13.133976 11.536900 9.226408 44 H 6.026953 7.105362 9.057765 8.292695 6.097756 45 H 4.824260 5.524377 7.339462 6.662736 4.587112 46 H 5.804901 6.869969 8.446129 6.371991 4.036518 47 H 5.371487 6.958544 8.857924 7.541279 5.154916 48 H 6.700657 8.106383 9.918048 8.081859 5.697042 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953017 2.522812 0.000000 44 H 4.472759 5.980393 4.525140 0.000000 45 H 4.562843 7.193157 6.080591 1.772827 0.000000 46 H 3.490849 6.395494 6.058331 4.762408 4.401568 47 H 4.892009 6.872569 5.984576 4.908076 4.821359 48 H 3.550088 5.131422 4.545185 4.413757 4.734834 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305668 0.0724291 0.0656208 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9868664830 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= -0.000029 -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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 733. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2414 615. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 733. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 2203 1116. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 A.U. after 4 cycles NFock= 4 Conv=0.28D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000003 -0.000000000 2 9 0.000000192 0.000000701 0.000000390 3 9 0.000000110 0.000000861 0.000000175 4 8 0.000000018 0.000000107 -0.000000124 5 7 -0.000000017 0.000000001 0.000000541 6 7 0.000000322 -0.000000285 0.000000488 7 7 0.000000329 -0.000000043 0.000000820 8 7 -0.000000060 -0.000000147 -0.000000278 9 7 -0.000000441 -0.000001488 -0.000000800 10 6 0.000000270 -0.000000236 0.000000550 11 6 0.000000409 0.000000102 0.000000724 12 6 0.000000328 0.000000053 0.000000295 13 6 0.000000125 0.000000406 0.000000169 14 6 0.000000019 0.000000268 -0.000000059 15 6 -0.000000135 0.000000526 -0.000000243 16 6 -0.000000106 0.000000095 -0.000000198 17 6 -0.000000102 -0.000000203 -0.000000395 18 6 -0.000000257 -0.000000398 0.000000002 19 6 -0.000000183 -0.000001429 -0.000000534 20 6 -0.000000228 -0.000000551 -0.000000379 21 6 -0.000000263 -0.000000775 -0.000000554 22 6 -0.000000347 -0.000001001 -0.000000489 23 6 -0.000000384 -0.000001036 -0.000000525 24 6 -0.000000333 -0.000000807 -0.000000781 25 6 -0.000000279 -0.000000581 -0.000000485 26 6 0.000000166 0.000000507 0.000000187 27 6 0.000000133 0.000000547 0.000000131 28 6 0.000000078 0.000000840 0.000000217 29 6 0.000000252 0.000000995 0.000000378 30 6 0.000000257 0.000000946 0.000000443 31 6 0.000000131 0.000000786 0.000000273 32 1 0.000000266 -0.000000436 0.000000645 33 1 0.000000342 0.000000355 0.000000765 34 1 -0.000000061 -0.000000056 0.000000000 35 1 0.000000057 0.000000493 0.000000059 36 1 -0.000000094 -0.000000395 -0.000000316 37 1 -0.000000151 -0.000000802 -0.000000340 38 1 -0.000000270 -0.000001227 -0.000000484 39 1 -0.000000300 -0.000000868 -0.000000626 40 1 -0.000000239 -0.000000428 -0.000000463 41 1 0.000000026 0.000000437 0.000000064 42 1 0.000000253 0.000001186 0.000000443 43 1 0.000000284 0.000001114 0.000000541 44 1 0.000000226 0.000000221 0.000000443 45 1 0.000000091 -0.000000043 0.000000341 46 1 -0.000000139 0.000000423 -0.000000381 47 1 -0.000000159 0.000000552 -0.000000402 48 1 -0.000000065 0.000000717 -0.000000230 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001488 RMS 0.000000482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000240 RMS 0.000000046 Search for a local minimum. Step number 228 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 228 DE= -2.36D-11 DEPred=-1.34D-11 R= 1.76D+00 Trust test= 1.76D+00 RLast= 7.91D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00208 0.00314 0.00342 0.00420 0.00693 Eigenvalues --- 0.00849 0.00956 0.01331 0.01483 0.01655 Eigenvalues --- 0.01805 0.01915 0.02037 0.02072 0.02078 Eigenvalues --- 0.02139 0.02150 0.02169 0.02184 0.02194 Eigenvalues --- 0.02203 0.02211 0.02219 0.02236 0.02242 Eigenvalues --- 0.02261 0.02269 0.02286 0.02295 0.02405 Eigenvalues --- 0.02449 0.02500 0.03199 0.04546 0.04780 Eigenvalues --- 0.04888 0.05064 0.05448 0.05546 0.05598 Eigenvalues --- 0.05845 0.05929 0.06537 0.06701 0.07449 Eigenvalues --- 0.07472 0.08510 0.08659 0.09840 0.12720 Eigenvalues --- 0.14921 0.15364 0.15819 0.15903 0.15961 Eigenvalues --- 0.15993 0.16001 0.16002 0.16010 0.16019 Eigenvalues --- 0.16028 0.16098 0.16137 0.16943 0.18126 Eigenvalues --- 0.19091 0.19489 0.20764 0.21668 0.22109 Eigenvalues --- 0.22191 0.22859 0.23070 0.23505 0.23795 Eigenvalues --- 0.24234 0.24562 0.24804 0.24900 0.25010 Eigenvalues --- 0.25114 0.25378 0.25755 0.26233 0.26706 Eigenvalues --- 0.27493 0.28591 0.29548 0.29970 0.30756 Eigenvalues --- 0.32719 0.33564 0.34462 0.34500 0.34552 Eigenvalues --- 0.34685 0.34731 0.34786 0.35066 0.35349 Eigenvalues --- 0.35419 0.35446 0.35482 0.35496 0.35556 Eigenvalues --- 0.35679 0.35915 0.35996 0.36440 0.37006 Eigenvalues --- 0.39749 0.40964 0.41539 0.42242 0.42531 Eigenvalues --- 0.42975 0.44035 0.45490 0.45689 0.46795 Eigenvalues --- 0.46915 0.46964 0.47452 0.47718 0.47839 Eigenvalues --- 0.48076 0.48761 0.49269 0.51544 0.51823 Eigenvalues --- 0.52971 0.54203 0.54352 0.56791 0.59576 Eigenvalues --- 0.62415 0.68012 1.26607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 228 227 226 225 224 223 222 221 220 219 RFO step: Lambda=-3.92167751D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08477187D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002405 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 0.00000 0.00000 0.00000 0.00000 3.27903 R2 3.23777 -0.00000 0.00000 -0.00000 -0.00000 3.23777 R3 2.55707 0.00000 0.00000 0.00000 0.00000 2.55707 R4 2.53667 -0.00000 0.00000 0.00000 0.00000 2.53667 R5 2.64916 0.00000 0.00000 -0.00000 -0.00000 2.64916 R6 1.84578 0.00000 0.00000 0.00000 0.00000 1.84578 R7 2.54818 0.00000 0.00000 0.00000 0.00000 2.54818 R8 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R9 2.72919 -0.00000 0.00000 -0.00000 -0.00000 2.72919 R10 2.49586 0.00000 0.00000 -0.00000 -0.00000 2.49586 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49618 -0.00000 0.00000 -0.00000 -0.00000 2.49618 R13 2.46433 0.00000 0.00000 -0.00000 -0.00000 2.46433 R14 2.60306 0.00000 0.00000 0.00000 0.00000 2.60306 R15 2.19649 -0.00000 0.00000 -0.00000 -0.00000 2.19649 R16 2.04433 -0.00000 0.00000 -0.00000 -0.00000 2.04433 R17 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R18 2.93360 -0.00000 0.00000 -0.00000 -0.00000 2.93360 R19 2.06229 0.00000 0.00000 0.00000 0.00000 2.06229 R20 2.06255 0.00000 0.00000 0.00000 0.00000 2.06255 R21 2.95554 0.00000 0.00000 0.00000 0.00000 2.95554 R22 2.87914 0.00000 0.00000 0.00000 0.00000 2.87914 R23 2.89676 -0.00000 0.00000 -0.00000 -0.00000 2.89676 R24 2.84058 0.00000 0.00000 -0.00000 -0.00000 2.84058 R25 2.06661 0.00000 0.00000 -0.00000 -0.00000 2.06661 R26 2.06442 0.00000 0.00000 -0.00000 -0.00000 2.06442 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59095 -0.00000 0.00000 -0.00000 -0.00000 2.59094 R30 2.04201 -0.00000 0.00000 -0.00000 -0.00000 2.04201 R31 2.77577 -0.00000 0.00000 -0.00000 -0.00000 2.77577 R32 2.70034 0.00000 0.00000 0.00000 0.00000 2.70034 R33 2.64985 -0.00000 0.00000 -0.00000 -0.00000 2.64985 R34 2.64868 -0.00000 0.00000 0.00000 0.00000 2.64868 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05052 -0.00000 0.00000 0.00000 0.00000 2.05052 R37 2.64918 0.00000 0.00000 -0.00000 -0.00000 2.64918 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64725 0.00000 0.00000 0.00000 0.00000 2.64725 R40 2.61851 0.00000 0.00000 -0.00000 -0.00000 2.61851 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 2.63625 0.00000 0.00000 -0.00000 -0.00000 2.63625 R44 2.63798 0.00000 0.00000 0.00000 0.00000 2.63798 R45 2.61936 0.00000 0.00000 0.00000 0.00000 2.61936 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61876 -0.00000 0.00000 -0.00000 -0.00000 2.61876 R48 2.62818 -0.00000 0.00000 0.00000 0.00000 2.62818 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61715 -0.00000 0.00000 -0.00000 -0.00000 2.61715 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56465 0.00000 0.00000 -0.00000 -0.00000 1.56465 A2 1.85758 -0.00000 0.00000 0.00000 0.00000 1.85758 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.11036 0.00000 0.00000 0.00000 0.00000 2.11036 A5 2.25826 -0.00000 0.00000 -0.00000 -0.00000 2.25826 A6 1.78747 -0.00000 0.00000 -0.00000 -0.00000 1.78747 A7 1.78454 0.00000 0.00000 -0.00000 -0.00000 1.78454 A8 1.96018 0.00000 0.00000 -0.00000 -0.00000 1.96018 A9 2.01053 0.00000 0.00000 0.00000 0.00000 2.01053 A10 2.12142 -0.00000 0.00000 -0.00000 -0.00000 2.12142 A11 2.15121 -0.00000 0.00000 -0.00000 -0.00000 2.15121 A12 1.92827 0.00000 0.00000 0.00000 0.00000 1.92827 A13 2.14580 -0.00000 0.00000 -0.00000 -0.00000 2.14580 A14 2.20906 -0.00000 0.00000 -0.00000 -0.00000 2.20906 A15 1.96613 0.00000 0.00000 0.00000 0.00000 1.96613 A16 1.90001 -0.00000 0.00000 -0.00000 -0.00000 1.90001 A17 1.85811 -0.00000 0.00000 0.00000 0.00000 1.85811 A18 1.92877 -0.00000 0.00000 -0.00000 -0.00000 1.92877 A19 1.91261 -0.00000 0.00000 0.00000 0.00000 1.91261 A20 1.89580 0.00000 0.00000 -0.00000 -0.00000 1.89580 A21 1.91772 0.00000 0.00000 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0.00000 0.00000 0.00106 D121 3.13842 -0.00000 0.00000 -0.00000 -0.00000 3.13842 D122 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D123 -0.00389 0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14058 0.00000 0.00000 0.00000 0.00000 3.14058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000142 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.387958D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963931 7.975233 6.692537 2 9 0 -2.001262 10.812194 2.800646 3 9 0 2.380793 9.369815 -0.041608 4 8 0 1.081694 8.427953 4.472777 5 7 0 1.113059 11.199950 5.092892 6 7 0 2.115477 10.927999 5.952825 7 7 0 2.702488 12.609295 4.559578 8 7 0 -0.488443 7.381186 6.490047 9 7 0 3.763521 4.213868 11.973990 10 6 0 3.041953 11.797871 5.593175 11 6 0 1.480423 12.199218 4.271087 12 6 0 -0.110829 10.433497 5.113689 13 6 0 -0.055747 9.193708 4.181044 14 6 0 -1.351871 8.340592 4.376921 15 6 0 -1.362350 7.116075 3.454838 16 6 0 -1.474215 7.892838 5.806629 17 6 0 -2.183561 7.277737 8.049043 18 6 0 -0.863941 7.032996 7.768803 19 6 0 2.979740 4.694534 11.262891 20 6 0 0.123597 6.439555 8.679948 21 6 0 -0.114768 6.363662 10.059695 22 6 0 0.815698 5.790174 10.909670 23 6 0 2.015253 5.284745 10.389202 24 6 0 2.268871 5.362423 9.013680 25 6 0 1.328758 5.935253 8.172199 26 6 0 0.065415 9.648017 2.731833 27 6 0 1.181928 9.294130 1.974005 28 6 0 1.294468 9.726224 0.661789 29 6 0 0.328220 10.510804 0.052517 30 6 0 -0.790361 10.871021 0.796339 31 6 0 -0.900856 10.438656 2.107410 32 1 0 3.995477 11.851797 6.101309 33 1 0 0.834183 12.593237 3.499031 34 1 0 0.907116 7.988418 5.327388 35 1 0 -2.211777 8.973381 4.140053 36 1 0 -2.733603 7.070142 8.955698 37 1 0 -1.028468 6.771476 10.479523 38 1 0 0.624289 5.738295 11.976023 39 1 0 3.197548 4.971604 8.611796 40 1 0 1.519896 5.989475 7.106325 41 1 0 1.956954 8.682331 2.418512 42 1 0 0.450738 10.829930 -0.976323 43 1 0 -1.578963 11.482783 0.372262 44 1 0 -0.940223 11.085494 4.834445 45 1 0 -0.254946 10.108837 6.145724 46 1 0 -0.479320 6.499204 3.636940 47 1 0 -2.254899 6.511466 3.634823 48 1 0 -1.362590 7.423913 2.406343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911404 0.000000 3 F 8.709744 5.418604 0.000000 4 O 4.636741 4.240901 4.791078 0.000000 5 N 5.438705 3.886353 5.596394 2.840685 0.000000 6 N 5.921687 5.186250 6.199319 3.083744 1.348438 7 N 7.624457 5.333730 5.636367 4.485324 2.190196 8 N 2.553808 5.260429 7.406056 2.762323 4.370333 9 N 9.343459 12.685459 13.148016 9.012153 10.157747 10 C 7.203596 5.848401 6.171172 4.056384 2.080486 11 C 6.592249 4.025936 5.235984 3.797644 1.344936 12 C 4.083627 3.011199 5.823803 2.419728 1.444225 13 C 4.031105 2.882711 4.878374 1.401878 2.494510 14 C 2.845049 3.002527 5.874987 2.437019 3.842451 15 C 3.712938 3.807554 5.596034 2.954755 5.048654 16 C 1.735187 4.223310 7.158521 2.932266 4.259155 17 C 1.713355 6.330188 9.522014 4.977406 5.915259 18 C 2.540889 6.344952 8.774482 4.073719 5.332217 19 C 8.184030 11.569172 12.247803 7.977885 9.158266 20 C 3.980067 7.628970 9.473483 4.750996 6.042133 21 C 4.696024 8.720211 10.830563 6.075070 7.040340 22 C 6.069950 9.945462 11.627289 6.961482 7.949152 23 C 6.759905 10.211330 11.208175 6.764271 7.990902 24 C 6.292591 9.302464 9.903027 5.605949 7.126374 25 C 4.977760 7.982929 8.964910 4.467697 6.102925 26 C 5.259497 2.373014 3.623582 2.356324 3.013412 27 C 6.418113 3.622230 2.346423 2.646539 3.655728 28 C 7.587480 4.076257 1.342347 4.031676 4.673270 29 C 7.833087 3.615181 2.350270 4.944157 5.147453 30 C 6.919187 2.342432 3.607214 4.794723 4.710793 31 C 5.598940 1.353145 4.065700 3.683530 3.680832 32 H 7.988157 6.923585 6.819301 4.781731 3.122521 33 H 6.778651 3.420469 5.031756 4.284744 2.135278 34 H 4.104730 4.776693 5.736383 0.976743 3.226661 35 H 2.842043 2.284636 6.223756 3.354870 4.113399 36 H 2.448293 7.240438 10.601748 6.041252 6.839109 37 H 4.419990 8.731488 11.360837 6.578578 7.294746 38 H 6.767159 10.808585 12.676620 7.983870 8.800345 39 H 7.118228 9.742155 9.741291 5.792639 7.451180 40 H 4.921297 7.361796 7.953665 3.615767 5.600757 41 H 6.556095 4.511077 2.589298 2.247397 3.768669 42 H 8.866830 4.503122 2.594367 5.988346 6.116449 43 H 7.359818 2.554423 4.507282 5.764140 5.441629 44 H 4.149894 2.310159 6.143988 3.358791 2.072646 45 H 3.491399 3.838473 6.765822 2.722265 2.042161 46 H 4.205785 4.649470 5.472875 2.618294 5.172280 47 H 3.463373 4.388216 6.570840 3.938013 5.954074 48 H 4.608655 3.470421 4.877696 3.354515 5.254031 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432706 6.421984 0.000000 9 N 9.167880 11.250889 7.627892 0.000000 10 C 1.320751 1.357191 5.724961 9.937433 0.000000 11 C 2.201712 1.320921 5.658060 11.327536 2.085035 12 C 2.430045 3.599429 3.369503 10.037834 3.468639 13 C 3.295631 4.406515 2.967146 10.005780 4.286200 14 C 4.604417 5.890078 2.476140 10.045524 5.721690 15 C 5.732886 6.922342 3.169620 10.357283 6.774185 16 C 4.703133 6.422223 1.304069 8.888479 5.974162 17 C 6.016666 8.029654 2.305341 7.756307 7.332727 18 C 5.229317 7.356198 1.377481 6.858899 6.534018 19 C 8.234066 10.375679 6.482780 1.162331 9.088837 20 C 5.617019 7.854541 2.461083 5.390125 6.837873 21 C 6.532499 8.786134 3.730600 4.829832 7.710079 22 C 7.256513 9.507053 4.874954 3.508159 8.325488 23 C 7.178983 9.386471 5.085958 2.591288 8.153330 24 C 6.353581 8.517288 4.248166 3.509500 7.328881 25 C 5.520150 7.712392 2.867503 4.831652 6.629984 26 C 4.026897 4.366231 4.423737 11.341227 4.654989 27 C 4.401369 4.470751 5.181131 11.509708 4.777740 28 C 5.487566 5.048503 6.530433 12.823735 5.627076 29 C 6.179157 5.509484 7.204390 13.913095 6.302363 30 C 5.919163 5.420660 6.684939 13.783883 6.209292 31 C 4.911715 4.869177 5.359638 12.563989 5.435417 32 H 2.099964 2.150013 6.343738 9.637435 1.081812 33 H 3.230455 2.148390 6.153128 12.272725 3.145201 34 H 3.239204 5.016512 1.915226 8.159878 4.374940 35 H 5.082500 6.127469 3.320758 10.942017 6.139298 36 H 6.885774 8.919595 3.349169 7.712394 8.186271 37 H 6.903047 9.112953 4.071768 5.633644 8.106131 38 H 8.089226 10.321492 5.833798 3.489794 9.127119 39 H 6.612083 8.660248 4.888193 3.492683 7.465535 40 H 5.106299 7.190720 2.519937 5.646308 6.192232 41 H 4.190408 4.534427 4.924463 10.702243 4.578459 42 H 7.126996 6.235601 8.277836 14.915007 7.128085 43 H 6.715606 6.093724 7.445779 14.696237 6.979260 44 H 3.257742 3.958139 4.082526 10.968936 4.115929 45 H 2.515381 4.185041 2.759195 9.212352 3.745355 46 H 5.631209 6.950422 2.986334 9.629687 6.655981 47 H 6.631673 7.912925 3.468296 10.537649 7.735493 48 H 6.078906 6.931772 4.176433 11.319067 6.977636 11 12 13 14 15 11 C 0.000000 12 C 2.521871 0.000000 13 C 3.376538 1.552397 0.000000 14 C 4.787702 2.542295 1.564006 0.000000 15 C 5.880983 3.914509 2.559521 1.532902 0.000000 16 C 5.443591 2.965456 2.519294 1.503169 2.479273 17 C 7.205463 4.782398 4.812479 3.912269 4.669822 18 C 6.664826 4.379522 4.265427 3.667799 4.343456 19 C 10.365981 8.961027 8.922405 8.914774 9.256528 20 C 7.379210 5.359545 5.278035 4.930212 5.474257 21 C 8.372952 6.405196 6.524659 6.142687 6.763632 22 C 9.251405 7.484136 7.590643 7.340286 7.878860 23 C 9.248097 7.672086 7.623008 7.538119 7.927633 24 C 8.357966 6.825591 6.590673 6.593846 6.867444 25 C 7.380984 5.626818 5.335138 5.232166 5.557868 26 C 3.298511 2.514215 1.523577 2.534635 2.995326 27 C 3.715538 3.581480 2.532379 3.619859 3.661986 28 C 4.379190 4.721706 3.806811 4.767105 4.655393 29 C 4.687713 5.080769 4.350507 5.121816 5.094899 30 C 4.358261 4.392346 3.848281 4.420287 4.636207 31 C 3.667637 3.108357 2.562043 3.123455 3.614981 32 H 3.129842 4.455190 5.212031 6.625422 7.624774 33 H 1.081178 2.857385 3.579652 4.861534 5.901357 34 H 4.378959 2.657120 1.921961 2.475972 3.068860 35 H 4.904644 2.737497 2.167646 1.093602 2.154212 36 H 8.124716 5.740395 5.871778 4.948579 5.669384 37 H 8.619721 6.560840 6.817934 6.309395 7.041053 38 H 10.091706 8.347272 8.553597 8.271851 8.857517 39 H 8.603992 7.281098 6.931209 7.069757 7.210107 40 H 6.826495 5.136068 4.615954 4.607000 4.786432 41 H 4.003449 3.821817 2.723782 3.860113 3.813779 42 H 5.520010 6.128684 5.434352 6.172797 6.059306 43 H 5.007390 5.073219 4.697539 5.095315 5.349518 44 H 2.723468 1.091316 2.188169 2.813054 4.223481 45 H 3.300827 1.091453 2.176489 2.731044 4.174187 46 H 6.060766 4.218439 2.781333 2.167862 1.092443 47 H 6.834324 4.708121 3.511275 2.170684 1.092973 48 H 5.862041 4.237242 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735481 6.607681 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719645 3.026245 2.501490 3.716134 1.402242 22 C 5.975444 4.403588 3.772379 2.451178 2.423296 23 C 6.322856 5.203691 4.267625 1.428957 2.798838 24 C 5.540657 4.941974 3.762319 2.451604 2.423591 25 C 4.157489 3.762156 2.485095 3.717191 1.401621 26 C 3.860761 6.240900 5.750921 10.286361 6.758526 27 C 4.869057 7.231766 6.548129 10.520067 7.364667 28 C 6.123421 8.524277 7.900750 11.855017 8.744369 29 C 6.573608 8.983663 8.547366 12.904730 9.541986 30 C 5.868580 8.213063 7.959341 12.724440 9.089802 31 C 4.527047 6.851259 6.606910 11.483763 7.761480 32 H 6.758530 7.930713 7.043814 8.882571 7.136750 33 H 5.722539 7.619969 7.213242 11.281420 8.075557 34 H 2.430956 4.179086 3.163856 7.097580 3.775253 35 H 2.118737 4.261010 4.330079 9.797715 5.699552 36 H 3.489918 1.080586 2.214890 6.603707 2.938924 37 H 4.826187 2.738206 2.728271 4.581821 2.162382 38 H 6.863469 5.067059 4.646696 2.673227 3.406842 39 H 6.182875 5.881435 4.632026 2.674418 3.407154 40 H 3.778453 4.032857 2.685236 4.591847 2.151397 41 H 4.886262 7.128788 6.269240 9.755596 6.899044 42 H 7.638088 10.050613 9.624049 13.922547 10.612538 43 H 6.513910 8.773877 8.661448 13.618661 9.866636 44 H 3.379843 5.136004 5.003900 9.876001 6.124080 45 H 2.551912 3.918840 3.530730 8.121778 4.475401 46 H 2.763979 4.793454 4.183917 8.566042 5.079271 47 H 2.689683 4.480803 4.392784 9.428155 5.578144 48 H 3.434282 5.703983 5.399763 10.234441 6.521950 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426822 1.400862 0.000000 25 C 2.414528 2.788912 2.410298 1.385655 0.000000 26 C 8.032248 9.073196 9.026367 7.917268 6.706581 27 C 8.697554 9.605100 9.358693 8.136141 7.051327 28 C 10.080348 10.988211 10.717687 9.473453 8.413019 29 C 10.841524 11.849041 11.704906 10.515436 9.373685 30 C 10.323879 11.431269 11.449933 10.355108 9.124461 31 C 8.970081 10.101224 10.181089 9.138484 7.876134 32 H 7.917232 8.365083 8.089097 7.319498 6.812156 33 H 9.096726 10.059800 10.113527 9.206213 8.149346 34 H 5.106742 6.000209 5.844636 4.726413 3.533584 35 H 6.800753 8.070076 8.397957 7.541052 6.166345 36 H 2.928518 4.248984 5.272021 5.286248 4.290061 37 H 1.085087 2.132821 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158353 3.409018 3.873519 39 H 3.873716 3.409324 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394010 2.142933 1.084233 41 H 8.249602 9.042500 8.664807 7.390218 6.406713 42 H 11.918936 12.915462 12.742524 11.532537 10.412696 43 H 11.054213 12.213811 12.315565 11.266710 10.003447 44 H 7.090861 8.248153 8.557970 7.779321 6.543230 45 H 5.418963 6.518613 6.814160 6.092887 4.902400 46 H 6.434521 7.421078 7.300058 6.144442 4.914851 47 H 6.773550 7.929201 8.084594 7.121580 5.810542 48 H 7.826557 8.928640 8.928152 7.816275 6.534872 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395957 2.380279 2.723385 2.395500 1.384939 32 H 5.626313 5.611805 6.434429 7.199647 7.211717 33 H 3.139095 3.651128 4.059749 4.058446 3.593009 34 H 3.193686 3.609097 4.993778 5.875527 5.632161 35 H 2.761126 4.038796 4.995883 5.052050 4.099010 36 H 7.294960 8.307921 9.595263 10.023949 9.208584 37 H 8.336531 9.142946 10.512586 11.160001 10.517938 38 H 10.052527 10.629924 12.015183 12.846576 12.382708 39 H 8.139598 8.173569 9.456783 10.591366 10.572981 40 H 5.885288 6.113565 7.452929 8.462784 8.305583 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411441 3.870182 3.380227 2.164331 1.084430 44 H 2.738362 3.986807 4.924684 4.980568 4.046574 45 H 3.459716 4.486824 5.711446 6.134234 5.429872 46 H 3.321291 3.651945 4.734079 5.439957 5.222886 47 H 4.004647 4.723697 5.636631 5.958198 5.404404 48 H 2.663039 3.187350 3.924801 4.234174 3.847352 31 32 33 34 35 31 C 0.000000 32 H 6.474741 0.000000 33 H 3.096641 4.161173 0.000000 34 H 4.431782 5.006258 4.955054 0.000000 35 H 2.827929 7.117711 4.774111 3.479570 0.000000 36 H 7.848880 8.734546 8.544524 5.221370 5.204331 37 H 9.140940 8.379645 9.278450 5.636659 6.814506 38 H 11.036711 9.124258 10.903838 7.024770 8.939323 39 H 9.433590 7.367245 9.477086 5.013441 8.079078 40 H 7.116488 6.442467 7.555954 2.745158 5.623864 41 H 3.368759 5.269163 4.209907 3.169421 4.519594 42 H 3.389588 7.981369 4.825461 6.929591 6.059130 43 H 2.135596 8.002033 4.102812 6.553202 4.570974 44 H 2.802975 5.152989 2.684238 3.639716 2.561260 45 H 4.102921 4.594124 3.789911 2.552692 3.023436 46 H 4.246933 7.399133 6.235506 2.645294 3.062039 47 H 4.425974 8.583116 6.822668 3.878725 2.513591 48 H 3.064512 7.871963 5.722035 3.742023 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306237 0.000000 38 H 4.708675 2.457353 0.000000 39 H 6.300848 4.958543 4.304358 0.000000 40 H 4.762382 4.299319 4.957738 2.473261 0.000000 41 H 8.205808 8.805907 10.089071 7.325663 5.423844 42 H 11.086978 12.243182 13.918266 11.567064 9.481682 43 H 9.720081 11.164954 13.133954 11.536917 9.226428 44 H 6.026939 7.105311 9.057725 8.292719 6.097789 45 H 4.824248 5.524322 7.339420 6.662762 4.587152 46 H 5.804908 6.869981 8.446138 6.371979 4.036499 47 H 5.371498 6.958567 8.857942 7.541261 5.154889 48 H 6.700663 8.106389 9.918053 8.081852 5.697032 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953018 2.522813 0.000000 44 H 4.472757 5.980393 4.525142 0.000000 45 H 4.562842 7.193157 6.080593 1.772827 0.000000 46 H 3.490851 6.395497 6.058333 4.762405 4.401567 47 H 4.892011 6.872574 5.984579 4.908075 4.821360 48 H 3.550090 5.131427 4.545188 4.413757 4.734834 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305668 0.0724292 0.0656209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9870861617 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= 0.000030 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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 376. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 2439 2229. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 376. Iteration 1 A^-1*A deviation from orthogonality is 1.44D-15 for 2072 1017. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 A.U. after 3 cycles NFock= 3 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 -0.000000110 0.000000137 -0.000000300 2 9 0.000000255 0.000000687 0.000000413 3 9 0.000000143 0.000000833 0.000000154 4 8 -0.000000050 0.000000112 0.000000149 5 7 0.000000535 -0.000000023 0.000000537 6 7 0.000000037 -0.000000158 0.000000356 7 7 0.000000463 0.000000034 0.000000718 8 7 -0.000000311 -0.000000036 -0.000000204 9 7 -0.000000459 -0.000001487 -0.000000806 10 6 0.000000261 -0.000000342 0.000000763 11 6 0.000000139 0.000000087 0.000000672 12 6 0.000000029 0.000000167 0.000000427 13 6 -0.000000017 0.000000148 0.000000046 14 6 -0.000000064 0.000000440 0.000000001 15 6 -0.000000073 0.000000513 -0.000000307 16 6 0.000000196 0.000000002 0.000000019 17 6 -0.000000178 -0.000000337 -0.000000068 18 6 0.000000100 -0.000000248 -0.000000714 19 6 -0.000000337 -0.000001325 -0.000000645 20 6 -0.000000185 -0.000000619 -0.000000393 21 6 -0.000000202 -0.000000851 -0.000000278 22 6 -0.000000306 -0.000001070 -0.000000482 23 6 -0.000000312 -0.000001048 -0.000000717 24 6 -0.000000267 -0.000000826 -0.000000495 25 6 -0.000000226 -0.000000584 -0.000000495 26 6 0.000000080 0.000000560 0.000000201 27 6 0.000000006 0.000000617 0.000000211 28 6 0.000000211 0.000000768 0.000000273 29 6 0.000000168 0.000001032 0.000000336 30 6 0.000000189 0.000000989 0.000000444 31 6 0.000000292 0.000000640 0.000000451 32 1 0.000000308 -0.000000420 0.000000653 33 1 0.000000384 0.000000306 0.000000744 34 1 -0.000000005 0.000000027 -0.000000230 35 1 0.000000052 0.000000425 0.000000065 36 1 -0.000000237 -0.000000392 -0.000000225 37 1 -0.000000228 -0.000000836 -0.000000331 38 1 -0.000000303 -0.000001258 -0.000000519 39 1 -0.000000333 -0.000000807 -0.000000646 40 1 -0.000000225 -0.000000388 -0.000000432 41 1 0.000000048 0.000000424 0.000000011 42 1 0.000000246 0.000001195 0.000000405 43 1 0.000000299 0.000001114 0.000000524 44 1 0.000000236 0.000000223 0.000000493 45 1 0.000000170 -0.000000092 0.000000211 46 1 -0.000000192 0.000000401 -0.000000391 47 1 -0.000000152 0.000000569 -0.000000394 48 1 -0.000000076 0.000000701 -0.000000205 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001487 RMS 0.000000485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000200 RMS 0.000000053 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= 1.18D-11 DEPred=-1.39D-11 R=-8.52D-01 Trust test=-8.52D-01 RLast= 8.05D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00208 0.00314 0.00342 0.00420 0.00693 Eigenvalues --- 0.00849 0.00956 0.01331 0.01483 0.01655 Eigenvalues --- 0.01805 0.01915 0.02037 0.02072 0.02078 Eigenvalues --- 0.02139 0.02150 0.02169 0.02184 0.02194 Eigenvalues --- 0.02203 0.02211 0.02219 0.02236 0.02242 Eigenvalues --- 0.02261 0.02269 0.02286 0.02295 0.02405 Eigenvalues --- 0.02449 0.02500 0.03199 0.04546 0.04780 Eigenvalues --- 0.04888 0.05064 0.05448 0.05546 0.05598 Eigenvalues --- 0.05845 0.05929 0.06537 0.06701 0.07449 Eigenvalues --- 0.07472 0.08510 0.08659 0.09840 0.12720 Eigenvalues --- 0.14921 0.15364 0.15819 0.15903 0.15961 Eigenvalues --- 0.15993 0.16001 0.16002 0.16010 0.16019 Eigenvalues --- 0.16028 0.16098 0.16137 0.16943 0.18126 Eigenvalues --- 0.19091 0.19489 0.20764 0.21668 0.22109 Eigenvalues --- 0.22191 0.22859 0.23070 0.23505 0.23795 Eigenvalues --- 0.24234 0.24562 0.24804 0.24900 0.25010 Eigenvalues --- 0.25114 0.25378 0.25755 0.26233 0.26706 Eigenvalues --- 0.27493 0.28591 0.29548 0.29970 0.30756 Eigenvalues --- 0.32719 0.33564 0.34462 0.34500 0.34552 Eigenvalues --- 0.34685 0.34731 0.34786 0.35066 0.35349 Eigenvalues --- 0.35419 0.35446 0.35482 0.35496 0.35556 Eigenvalues --- 0.35679 0.35915 0.35996 0.36440 0.37006 Eigenvalues --- 0.39749 0.40964 0.41539 0.42242 0.42531 Eigenvalues --- 0.42975 0.44035 0.45490 0.45689 0.46795 Eigenvalues --- 0.46915 0.46964 0.47452 0.47718 0.47839 Eigenvalues --- 0.48076 0.48761 0.49269 0.51544 0.51823 Eigenvalues --- 0.52971 0.54203 0.54352 0.56791 0.59576 Eigenvalues --- 0.62415 0.68012 1.26607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 229 228 227 226 225 224 223 222 221 220 RFO step: Lambda=-4.68541187D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08477192D-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 3.27903 -0.00000 0.00000 -0.00000 -0.00000 3.27903 R2 3.23777 0.00000 0.00000 0.00000 0.00000 3.23777 R3 2.55707 -0.00000 0.00000 -0.00000 -0.00000 2.55707 R4 2.53667 0.00000 0.00000 -0.00000 -0.00000 2.53667 R5 2.64916 -0.00000 0.00000 0.00000 0.00000 2.64916 R6 1.84578 -0.00000 0.00000 -0.00000 -0.00000 1.84578 R7 2.54818 -0.00000 0.00000 -0.00000 -0.00000 2.54818 R8 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R9 2.72919 0.00000 0.00000 0.00000 0.00000 2.72919 R10 2.49586 -0.00000 0.00000 0.00000 0.00000 2.49586 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49618 0.00000 0.00000 0.00000 0.00000 2.49618 R13 2.46433 -0.00000 0.00000 -0.00000 -0.00000 2.46433 R14 2.60306 -0.00000 0.00000 -0.00000 -0.00000 2.60306 R15 2.19649 -0.00000 0.00000 0.00000 0.00000 2.19649 R16 2.04433 0.00000 0.00000 0.00000 0.00000 2.04433 R17 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R18 2.93360 0.00000 0.00000 0.00000 0.00000 2.93361 R19 2.06229 -0.00000 0.00000 -0.00000 -0.00000 2.06229 R20 2.06255 -0.00000 0.00000 -0.00000 -0.00000 2.06255 R21 2.95554 -0.00000 0.00000 -0.00000 -0.00000 2.95554 R22 2.87914 -0.00000 0.00000 -0.00000 -0.00000 2.87914 R23 2.89676 0.00000 0.00000 0.00000 0.00000 2.89677 R24 2.84058 -0.00000 0.00000 0.00000 0.00000 2.84058 R25 2.06661 -0.00000 0.00000 -0.00000 -0.00000 2.06661 R26 2.06442 -0.00000 0.00000 -0.00000 -0.00000 2.06442 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06500 -0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59094 0.00000 0.00000 0.00000 0.00000 2.59095 R30 2.04201 0.00000 0.00000 0.00000 0.00000 2.04201 R31 2.77577 0.00000 0.00000 0.00000 0.00000 2.77577 R32 2.70034 0.00000 0.00000 -0.00000 -0.00000 2.70034 R33 2.64985 0.00000 0.00000 0.00000 0.00000 2.64985 R34 2.64868 0.00000 0.00000 -0.00000 -0.00000 2.64868 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05052 0.00000 0.00000 -0.00000 -0.00000 2.05052 R37 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R38 2.04967 0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64725 -0.00000 0.00000 -0.00000 -0.00000 2.64725 R40 2.61851 0.00000 0.00000 0.00000 0.00000 2.61851 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 2.63625 -0.00000 0.00000 -0.00000 -0.00000 2.63625 R44 2.63798 -0.00000 0.00000 -0.00000 -0.00000 2.63798 R45 2.61936 0.00000 0.00000 -0.00000 -0.00000 2.61936 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61876 0.00000 0.00000 0.00000 0.00000 2.61876 R48 2.62818 0.00000 0.00000 0.00000 0.00000 2.62818 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61715 0.00000 0.00000 0.00000 0.00000 2.61715 R51 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56465 -0.00000 0.00000 -0.00000 -0.00000 1.56465 A2 1.85758 0.00000 0.00000 0.00000 0.00000 1.85758 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.11036 -0.00000 0.00000 -0.00000 -0.00000 2.11036 A5 2.25826 0.00000 0.00000 0.00000 0.00000 2.25826 A6 1.78747 0.00000 0.00000 0.00000 0.00000 1.78747 A7 1.78454 -0.00000 0.00000 0.00000 0.00000 1.78454 A8 1.96018 0.00000 0.00000 0.00000 0.00000 1.96018 A9 2.01053 -0.00000 0.00000 -0.00000 -0.00000 2.01053 A10 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A11 2.15121 0.00000 0.00000 0.00000 0.00000 2.15121 A12 1.92827 -0.00000 0.00000 -0.00000 -0.00000 1.92827 A13 2.14580 0.00000 0.00000 0.00000 0.00000 2.14580 A14 2.20906 0.00000 0.00000 0.00000 0.00000 2.20906 A15 1.96613 -0.00000 0.00000 -0.00000 -0.00000 1.96613 A16 1.90001 0.00000 0.00000 0.00000 0.00000 1.90001 A17 1.85811 0.00000 0.00000 -0.00000 -0.00000 1.85811 A18 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A19 1.91261 0.00000 0.00000 -0.00000 -0.00000 1.91261 A20 1.89580 -0.00000 0.00000 0.00000 0.00000 1.89580 A21 1.91772 -0.00000 0.00000 -0.00000 -0.00000 1.91772 A22 1.92664 -0.00000 0.00000 0.00000 0.00000 1.92664 A23 1.87161 0.00000 0.00000 0.00000 0.00000 1.87161 A24 1.90814 0.00000 0.00000 0.00000 0.00000 1.90814 A25 1.91361 -0.00000 0.00000 0.00000 0.00000 1.91361 A26 1.92589 -0.00000 0.00000 -0.00000 -0.00000 1.92589 A27 1.94557 -0.00000 0.00000 0.00000 0.00000 1.94557 A28 1.92735 0.00000 0.00000 0.00000 0.00000 1.92735 A29 1.88481 0.00000 0.00000 0.00000 0.00000 1.88481 A30 1.91094 -0.00000 0.00000 -0.00000 -0.00000 1.91094 A31 1.90346 -0.00000 0.00000 -0.00000 -0.00000 1.90346 A32 1.89059 0.00000 0.00000 -0.00000 -0.00000 1.89059 A33 1.92333 0.00000 0.00000 0.00000 0.00000 1.92333 A34 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A35 1.93064 0.00000 0.00000 0.00000 0.00000 1.93064 A36 1.89681 -0.00000 0.00000 -0.00000 -0.00000 1.89681 A37 1.89567 -0.00000 0.00000 0.00000 0.00000 1.89567 A38 1.88984 -0.00000 0.00000 -0.00000 -0.00000 1.88984 A39 1.98237 0.00000 0.00000 0.00000 0.00000 1.98237 A40 2.14282 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2.09562 A59 2.09378 0.00000 0.00000 -0.00000 -0.00000 2.09378 A60 2.09023 -0.00000 0.00000 -0.00000 -0.00000 2.09023 A61 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A62 2.09994 -0.00000 0.00000 -0.00000 -0.00000 2.09994 A63 2.10844 0.00000 0.00000 0.00000 0.00000 2.10844 A64 2.08255 -0.00000 0.00000 0.00000 0.00000 2.08255 A65 2.09216 -0.00000 0.00000 -0.00000 -0.00000 2.09216 A66 2.09985 0.00000 0.00000 0.00000 0.00000 2.09985 A67 2.14042 -0.00000 0.00000 -0.00000 -0.00000 2.14042 A68 2.04281 0.00000 0.00000 0.00000 0.00000 2.04281 A69 2.09460 0.00000 0.00000 0.00000 0.00000 2.09460 A70 2.08652 0.00000 0.00000 0.00000 0.00000 2.08652 A71 2.10207 -0.00000 0.00000 -0.00000 -0.00000 2.10207 A72 2.07032 0.00000 0.00000 0.00000 0.00000 2.07032 A73 2.07625 0.00000 0.00000 0.00000 0.00000 2.07626 A74 2.13661 -0.00000 0.00000 -0.00000 -0.00000 2.13661 A75 2.06268 -0.00000 0.00000 0.00000 0.00000 2.06268 A76 2.10028 0.00000 0.00000 0.00000 0.00000 2.10028 A77 2.12022 0.00000 0.00000 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0.00000 -0.00000 -0.00000 3.14091 D30 0.92021 -0.00000 0.00000 -0.00001 -0.00001 0.92020 D31 3.03714 -0.00000 0.00000 -0.00001 -0.00001 3.03714 D32 -1.13261 -0.00000 0.00000 -0.00000 -0.00000 -1.13261 D33 3.04976 -0.00000 0.00000 -0.00000 -0.00000 3.04976 D34 -1.11649 -0.00000 0.00000 -0.00000 -0.00000 -1.11649 D35 0.99695 -0.00000 0.00000 -0.00000 -0.00000 0.99694 D36 -1.14485 -0.00000 0.00000 -0.00000 -0.00000 -1.14485 D37 0.97209 0.00000 0.00000 -0.00000 -0.00000 0.97209 D38 3.08552 -0.00000 0.00000 -0.00000 -0.00000 3.08552 D39 -1.05116 -0.00000 0.00000 -0.00000 -0.00000 -1.05116 D40 1.07717 -0.00000 0.00000 -0.00000 -0.00000 1.07717 D41 3.14143 0.00000 0.00000 -0.00000 -0.00000 3.14143 D42 3.12051 -0.00000 0.00000 -0.00000 -0.00000 3.12050 D43 -1.03435 -0.00000 0.00000 -0.00000 -0.00000 -1.03435 D44 1.02991 -0.00000 0.00000 -0.00000 -0.00000 1.02991 D45 1.01455 -0.00000 0.00000 -0.00000 -0.00000 1.01455 D46 -3.14031 -0.00000 0.00000 -0.00000 -0.00000 -3.14031 D47 -1.07605 0.00000 0.00000 -0.00000 -0.00000 -1.07605 D48 -0.01355 0.00000 0.00000 0.00000 0.00000 -0.01355 D49 -3.13893 0.00000 0.00000 0.00000 0.00000 -3.13893 D50 2.06785 -0.00000 0.00000 0.00000 0.00000 2.06785 D51 -1.05753 -0.00000 0.00000 0.00000 0.00000 -1.05753 D52 -2.11265 0.00000 0.00000 0.00000 0.00000 -2.11265 D53 1.04515 0.00000 0.00000 0.00000 0.00000 1.04515 D54 1.00613 0.00000 0.00000 0.00000 0.00000 1.00613 D55 3.10147 0.00000 0.00000 0.00000 0.00000 3.10147 D56 -1.09035 -0.00000 0.00000 0.00000 0.00000 -1.09035 D57 -1.13166 -0.00000 0.00000 0.00000 0.00000 -1.13166 D58 0.96369 -0.00000 0.00000 0.00000 0.00000 0.96369 D59 3.05505 -0.00000 0.00000 0.00000 0.00000 3.05505 D60 3.08566 0.00000 0.00000 0.00000 0.00000 3.08566 D61 -1.10218 0.00000 0.00000 0.00000 0.00000 -1.10218 D62 0.98919 0.00000 0.00000 0.00000 0.00000 0.98919 D63 2.36236 0.00000 0.00000 0.00001 0.00001 2.36237 D64 -0.80628 0.00000 0.00000 0.00000 0.00000 -0.80627 D65 -1.77221 0.00000 0.00000 0.00001 0.00001 -1.77220 D66 1.34233 0.00000 0.00000 0.00000 0.00000 1.34234 D67 0.30164 0.00000 0.00000 0.00001 0.00001 0.30165 D68 -2.86700 -0.00000 0.00000 0.00000 0.00000 -2.86700 D69 -0.01274 -0.00000 0.00000 0.00000 0.00000 -0.01274 D70 -3.13907 -0.00000 0.00000 0.00000 0.00000 -3.13907 D71 3.10414 0.00000 0.00000 0.00000 0.00000 3.10414 D72 -0.02219 0.00000 0.00000 0.00000 0.00000 -0.02219 D73 2.87542 0.00000 0.00000 0.00003 0.00003 2.87546 D74 -0.26762 0.00000 0.00000 0.00003 0.00003 -0.26758 D75 -0.28221 0.00000 0.00000 0.00003 0.00003 -0.28218 D76 2.85793 0.00000 0.00000 0.00003 0.00003 2.85797 D77 3.12990 -0.00000 0.00000 0.00000 0.00000 3.12990 D78 -0.03036 0.00000 0.00000 0.00000 0.00000 -0.03035 D79 -0.01026 -0.00000 0.00000 0.00000 0.00000 -0.01026 D80 3.11267 0.00000 0.00000 0.00000 0.00000 3.11267 D81 -3.13300 -0.00000 0.00000 -0.00000 -0.00000 -3.13300 D82 0.00040 0.00000 0.00000 -0.00000 -0.00000 0.00039 D83 0.00718 -0.00000 0.00000 -0.00000 -0.00000 0.00718 D84 3.14058 0.00000 0.00000 -0.00000 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D103 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D104 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D105 -0.01260 0.00000 0.00000 0.00000 0.00000 -0.01260 D106 3.12606 0.00000 0.00000 0.00000 0.00000 3.12607 D107 -3.13848 0.00000 0.00000 -0.00000 -0.00000 -3.13848 D108 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D109 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D110 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D111 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D112 -3.14090 -0.00000 0.00000 -0.00000 -0.00000 -3.14090 D113 -3.14117 -0.00000 0.00000 -0.00000 -0.00000 -3.14117 D114 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D115 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D116 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D117 0.00007 -0.00000 0.00000 -0.00000 -0.00000 0.00007 D118 -3.14079 -0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D120 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D121 3.13842 0.00000 0.00000 0.00000 0.00000 3.13842 D122 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D123 -0.00389 -0.00000 0.00000 0.00000 0.00000 -0.00389 D124 3.14058 -0.00000 0.00000 -0.00000 -0.00000 3.14058 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 0.000026 0.000004 NO Predicted change in Energy=-1.575959D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963931 7.975235 6.692540 2 9 0 -2.001261 10.812200 2.800647 3 9 0 2.380780 9.369797 -0.041616 4 8 0 1.081693 8.427958 4.472777 5 7 0 1.113069 11.199951 5.092886 6 7 0 2.115475 10.928007 5.952835 7 7 0 2.702510 12.609279 4.559569 8 7 0 -0.488441 7.381196 6.490051 9 7 0 3.763521 4.213867 11.973992 10 6 0 3.041959 11.797869 5.593182 11 6 0 1.480446 12.199204 4.271071 12 6 0 -0.110825 10.433505 5.113685 13 6 0 -0.055748 9.193713 4.181044 14 6 0 -1.351873 8.340600 4.376925 15 6 0 -1.362358 7.116082 3.454844 16 6 0 -1.474214 7.892847 5.806634 17 6 0 -2.183562 7.277735 8.049044 18 6 0 -0.863940 7.032999 7.768806 19 6 0 2.979741 4.694534 11.262893 20 6 0 0.123598 6.439557 8.679950 21 6 0 -0.114788 6.363620 10.059692 22 6 0 0.815678 5.790131 10.909666 23 6 0 2.015254 5.284745 10.389203 24 6 0 2.268893 5.362467 9.013688 25 6 0 1.328779 5.935297 8.172208 26 6 0 0.065412 9.648017 2.731832 27 6 0 1.181922 9.294123 1.974001 28 6 0 1.294459 9.726213 0.661783 29 6 0 0.328212 10.510794 0.052511 30 6 0 -0.790366 10.871018 0.796336 31 6 0 -0.900858 10.438657 2.107408 32 1 0 3.995478 11.851798 6.101326 33 1 0 0.834217 12.593214 3.499001 34 1 0 0.907115 7.988425 5.327389 35 1 0 -2.211778 8.973391 4.140060 36 1 0 -2.733606 7.070138 8.955698 37 1 0 -1.028505 6.771397 10.479517 38 1 0 0.624253 5.738217 11.976015 39 1 0 3.197585 4.971681 8.611808 40 1 0 1.519933 5.989552 7.106338 41 1 0 1.956947 8.682324 2.418507 42 1 0 0.450727 10.829917 -0.976330 43 1 0 -1.578967 11.482781 0.372259 44 1 0 -0.940216 11.085506 4.834440 45 1 0 -0.254942 10.108848 6.145720 46 1 0 -0.479330 6.499208 3.636944 47 1 0 -2.254909 6.511477 3.634833 48 1 0 -1.362601 7.423919 2.406349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911409 0.000000 3 F 8.709741 5.418604 0.000000 4 O 4.636742 4.240900 4.791079 0.000000 5 N 5.438714 3.886355 5.596398 2.840680 0.000000 6 N 5.921688 5.186252 6.199343 3.083751 1.348438 7 N 7.624466 5.333738 5.636369 4.485313 2.190196 8 N 2.553808 5.260430 7.406055 2.762323 4.370331 9 N 9.343460 12.685463 13.148020 9.012158 10.157750 10 C 7.203599 5.848407 6.171194 4.056384 2.080486 11 C 6.592261 4.025942 5.235973 3.797629 1.344936 12 C 4.083636 3.011196 5.823805 2.419727 1.444226 13 C 4.031108 2.882710 4.878374 1.401878 2.494509 14 C 2.845047 3.002527 5.874986 2.437019 3.842450 15 C 3.712931 3.807553 5.596030 2.954758 5.048654 16 C 1.735187 4.223311 7.158519 2.932265 4.259155 17 C 1.713355 6.330193 9.522013 4.977408 5.915270 18 C 2.540889 6.344955 8.774481 4.073721 5.332222 19 C 8.184031 11.569176 12.247807 7.977889 9.158270 20 C 3.980068 7.628974 9.473484 4.750999 6.042138 21 C 4.696023 8.720228 10.830576 6.075086 7.040376 22 C 6.069949 9.945477 11.627301 6.961497 7.949184 23 C 6.759906 10.211334 11.208178 6.764275 7.990906 24 C 6.292593 9.302456 9.903017 5.605939 7.126348 25 C 4.977762 7.982920 8.964898 4.467683 6.102895 26 C 5.259498 2.373014 3.623582 2.356324 3.013414 27 C 6.418112 3.622230 2.346423 2.646540 3.655731 28 C 7.587479 4.076257 1.342347 4.031676 4.673273 29 C 7.833086 3.615181 2.350270 4.944157 5.147458 30 C 6.919188 2.342432 3.607214 4.794723 4.710797 31 C 5.598942 1.353145 4.065700 3.683530 3.680835 32 H 7.988157 6.923591 6.819333 4.781735 3.122521 33 H 6.778669 3.420474 5.031723 4.284722 2.135278 34 H 4.104730 4.776692 5.736383 0.976743 3.226656 35 H 2.842042 2.284637 6.223756 3.354870 4.113400 36 H 2.448293 7.240443 10.601747 6.041255 6.839121 37 H 4.419988 8.731517 11.360860 6.578605 7.294807 38 H 6.767158 10.808608 12.676640 7.983892 8.800394 39 H 7.118230 9.742138 9.741270 5.792618 7.451132 40 H 4.921301 7.361775 7.953639 3.615733 5.600696 41 H 6.556094 4.511076 2.589297 2.247398 3.768671 42 H 8.866829 4.503122 2.594368 5.988346 6.116454 43 H 7.359820 2.554423 4.507282 5.764140 5.441633 44 H 4.149909 2.310157 6.143988 3.358791 2.072648 45 H 3.491408 3.838469 6.765823 2.722264 2.042161 46 H 4.205777 4.649469 5.472871 2.618298 5.172280 47 H 3.463361 4.388214 6.570836 3.938015 5.954073 48 H 4.608648 3.470419 4.877691 3.354518 5.254031 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432702 6.421977 0.000000 9 N 9.167882 11.250883 7.627894 0.000000 10 C 1.320751 1.357191 5.724954 9.937428 0.000000 11 C 2.201712 1.320922 5.658056 11.327535 2.085035 12 C 2.430045 3.599430 3.369505 10.037842 3.468639 13 C 3.295638 4.406513 2.967147 10.005785 4.286204 14 C 4.604418 5.890077 2.476141 10.045527 5.721691 15 C 5.732892 6.922340 3.169622 10.357286 6.774188 16 C 4.703130 6.422221 1.304069 8.888480 5.974159 17 C 6.016668 8.029663 2.305341 7.756307 7.332730 18 C 5.229316 7.356199 1.377481 6.858899 6.534016 19 C 8.234067 10.375674 6.482781 1.162331 9.088832 20 C 5.617020 7.854540 2.461083 5.390126 6.837871 21 C 6.532532 8.786170 3.730605 4.829831 7.710112 22 C 7.256543 9.507084 4.874957 3.508159 8.325518 23 C 7.178984 9.386467 5.085959 2.591288 8.153326 24 C 6.353550 8.517247 4.248164 3.509501 7.328840 25 C 5.520114 7.712349 2.867500 4.831652 6.629940 26 C 4.026909 4.366233 4.423737 11.341231 4.655000 27 C 4.401389 4.470751 5.181131 11.509713 4.777756 28 C 5.487587 5.048506 6.530433 12.823740 5.627096 29 C 6.179175 5.509493 7.204390 13.913100 6.302382 30 C 5.919176 5.420670 6.684939 13.783887 6.209308 31 C 4.911724 4.869184 5.359638 12.563993 5.435428 32 H 2.099964 2.150013 6.343731 9.637427 1.081812 33 H 3.230454 2.148390 6.153124 12.272724 3.145201 34 H 3.239207 5.016501 1.915226 8.159882 4.374936 35 H 5.082499 6.127471 3.320758 10.942018 6.139300 36 H 6.885777 8.919607 3.349170 7.712396 8.186275 37 H 6.903105 9.113019 4.071775 5.633643 8.106193 38 H 8.089274 10.321546 5.833803 3.489793 9.127170 39 H 6.612029 8.660176 4.888190 3.492685 7.465465 40 H 5.106230 7.190641 2.519930 5.646308 6.192153 41 H 4.190430 4.534423 4.924462 10.702248 4.578475 42 H 7.127014 6.235610 8.277835 14.915011 7.128107 43 H 6.715616 6.093735 7.445780 14.696241 6.979275 44 H 3.257738 3.958142 4.082531 10.968945 4.115928 45 H 2.515374 4.185040 2.759197 9.212361 3.745351 46 H 5.631219 6.950418 2.986337 9.629691 6.655986 47 H 6.631676 7.912922 3.468299 10.537651 7.735495 48 H 6.078915 6.931771 4.176435 11.319071 6.977642 11 12 13 14 15 11 C 0.000000 12 C 2.521872 0.000000 13 C 3.376532 1.552397 0.000000 14 C 4.787699 2.542295 1.564005 0.000000 15 C 5.880977 3.914509 2.559521 1.532902 0.000000 16 C 5.443591 2.965459 2.519294 1.503169 2.479272 17 C 7.205476 4.782410 4.812483 3.912268 4.669816 18 C 6.664831 4.379530 4.265430 3.667799 4.343454 19 C 10.365980 8.961035 8.922410 8.914776 9.256530 20 C 7.379213 5.359554 5.278039 4.930213 5.474256 21 C 8.372989 6.405229 6.524678 6.142692 6.763627 22 C 9.251437 7.484165 7.590660 7.340291 7.878856 23 C 9.248098 7.672094 7.623013 7.538122 7.927635 24 C 8.357933 6.825577 6.590664 6.593845 6.867452 25 C 7.380949 5.626801 5.335127 5.232164 5.557876 26 C 3.298505 2.514215 1.523577 2.534634 2.995324 27 C 3.715527 3.581481 2.532380 3.619857 3.661983 28 C 4.379182 4.721707 3.806811 4.767104 4.655389 29 C 4.687709 5.080769 4.350507 5.121815 5.094896 30 C 4.358262 4.392345 3.848281 4.420286 4.636204 31 C 3.667638 3.108356 2.562042 3.123454 3.614979 32 H 3.129842 4.455190 5.212037 6.625423 7.624780 33 H 1.081178 2.857386 3.579640 4.861529 5.901345 34 H 4.378947 2.657120 1.921960 2.475972 3.068862 35 H 4.904646 2.737496 2.167646 1.093602 2.154212 36 H 8.124733 5.740407 5.871782 4.948578 5.669376 37 H 8.619787 6.560893 6.817964 6.309404 7.041043 38 H 10.091758 8.347313 8.553620 8.271858 8.857510 39 H 8.603933 7.281069 6.931190 7.069754 7.210119 40 H 6.826426 5.136026 4.615926 4.606994 4.786448 41 H 4.003435 3.821819 2.723783 3.860112 3.813776 42 H 5.520008 6.128684 5.434352 6.172796 6.059302 43 H 5.007395 5.073218 4.697539 5.095314 5.349515 44 H 2.723474 1.091316 2.188170 2.813057 4.223484 45 H 3.300829 1.091452 2.176489 2.731042 4.174186 46 H 6.060758 4.218442 2.781335 2.167862 1.092443 47 H 6.834319 4.708121 3.511275 2.170683 1.092973 48 H 5.862035 4.237242 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735482 6.607681 5.696574 0.000000 20 C 3.594579 2.534476 1.468873 4.227796 0.000000 21 C 4.719648 3.026241 2.501491 3.716134 1.402242 22 C 5.975446 4.403586 3.772379 2.451177 2.423296 23 C 6.322857 5.203692 4.267626 1.428957 2.798839 24 C 5.540656 4.941978 3.762320 2.451604 2.423591 25 C 4.157488 3.762160 2.485095 3.717191 1.401621 26 C 3.860761 6.240903 5.750923 10.286366 6.758529 27 C 4.869056 7.231767 6.548129 10.520071 7.364669 28 C 6.123420 8.524277 7.900750 11.855020 8.744371 29 C 6.573607 8.983664 8.547367 12.904734 9.541988 30 C 5.868580 8.213066 7.959343 12.724444 9.089805 31 C 4.527047 6.851262 6.606912 11.483767 7.761483 32 H 6.758525 7.930712 7.043809 8.882563 7.136744 33 H 5.722541 7.619987 7.213249 11.281420 8.075563 34 H 2.430955 4.179088 3.163857 7.097585 3.775256 35 H 2.118737 4.261009 4.330079 9.797716 5.699552 36 H 3.489918 1.080586 2.214891 6.603709 2.938925 37 H 4.826193 2.738199 2.728272 4.581820 2.162383 38 H 6.863472 5.067054 4.646696 2.673227 3.406843 39 H 6.182873 5.881440 4.632027 2.674419 3.407154 40 H 3.778450 4.032863 2.685237 4.591847 2.151397 41 H 4.886260 7.128788 6.269240 9.755600 6.899046 42 H 7.638087 10.050614 9.624049 13.922550 10.612540 43 H 6.513910 8.773880 8.661450 13.618665 9.866639 44 H 3.379850 5.136020 5.003911 9.876011 6.124091 45 H 2.551913 3.918853 3.530740 8.121787 4.475412 46 H 2.763979 4.793447 4.183914 8.566045 5.079270 47 H 2.689682 4.480793 4.392780 9.428157 5.578143 48 H 3.434282 5.703977 5.399762 10.234444 6.521949 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426821 1.400862 0.000000 25 C 2.414528 2.788911 2.410298 1.385655 0.000000 26 C 8.032264 9.073211 9.026370 7.917259 6.706569 27 C 8.697569 9.605114 9.358696 8.136131 7.051315 28 C 10.080362 10.988225 10.717690 9.473443 8.413008 29 C 10.841539 11.849055 11.704909 10.515427 9.373675 30 C 10.323895 11.431283 11.449937 10.355099 9.124451 31 C 8.970098 10.101239 10.181092 9.138475 7.876124 32 H 7.917263 8.365110 8.089089 7.319451 6.812108 33 H 9.096764 10.059833 10.113528 9.206181 8.149313 34 H 5.106758 6.000223 5.844640 4.726404 3.533572 35 H 6.800759 8.070081 8.397958 7.541050 6.166342 36 H 2.928511 4.248979 5.272024 5.286255 4.290069 37 H 1.085087 2.132820 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158354 3.409018 3.873518 39 H 3.873716 3.409324 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394009 2.142932 1.084233 41 H 8.249617 9.042514 8.664810 7.390208 6.406701 42 H 11.918951 12.915476 12.742528 11.532528 10.412685 43 H 11.054229 12.213826 12.315569 11.266702 10.003438 44 H 7.090895 8.248183 8.557980 7.779310 6.543216 45 H 5.418999 6.518644 6.814169 6.092874 4.902382 46 H 6.434514 7.421073 7.300060 6.144452 4.914862 47 H 6.773536 7.929190 8.084595 7.121593 5.810557 48 H 7.826553 8.928638 8.928154 7.816282 6.534879 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395956 2.380279 2.723385 2.395500 1.384939 32 H 5.626328 5.611828 6.434457 7.199673 7.211737 33 H 3.139076 3.651099 4.059719 4.058424 3.592997 34 H 3.193685 3.609096 4.993778 5.875526 5.632160 35 H 2.761127 4.038797 4.995883 5.052050 4.099011 36 H 7.294962 8.307922 9.595263 10.023950 9.208586 37 H 8.336559 9.142972 10.512611 11.160027 10.517965 38 H 10.052550 10.629946 12.015204 12.846597 12.382730 39 H 8.139579 8.173548 9.456763 10.591347 10.572962 40 H 5.885262 6.113537 7.452904 8.462760 8.305560 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411440 3.870182 3.380227 2.164331 1.084429 44 H 2.738362 3.986807 4.924684 4.980567 4.046572 45 H 3.459715 4.486825 5.711446 6.134234 5.429871 46 H 3.321290 3.651943 4.734076 5.439954 5.222884 47 H 4.004645 4.723694 5.636627 5.958194 5.404401 48 H 2.663037 3.187347 3.924797 4.234170 3.847348 31 32 33 34 35 31 C 0.000000 32 H 6.474755 0.000000 33 H 3.096632 4.161173 0.000000 34 H 4.431781 5.006257 4.955038 0.000000 35 H 2.827930 7.117712 4.774114 3.479570 0.000000 36 H 7.848883 8.734545 8.544547 5.221373 5.204330 37 H 9.140967 8.379703 9.278517 5.636684 6.814516 38 H 11.036734 9.124308 10.903890 7.024790 8.939329 39 H 9.433572 7.367168 9.477028 5.013423 8.079073 40 H 7.116465 6.442383 7.555888 2.745123 5.623858 41 H 3.368759 5.269187 4.209876 3.169421 4.519594 42 H 3.389588 7.981398 4.825440 6.929591 6.059131 43 H 2.135596 8.002051 4.102808 6.553201 4.570975 44 H 2.802974 5.152987 2.684249 3.639717 2.561263 45 H 4.102919 4.594118 3.789917 2.552692 3.023432 46 H 4.246931 7.399142 6.235491 2.645298 3.062039 47 H 4.425972 8.583120 6.822659 3.878727 2.513590 48 H 3.064510 7.871974 5.722020 3.742025 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306217 0.000000 38 H 4.708667 2.457351 0.000000 39 H 6.300858 4.958543 4.304358 0.000000 40 H 4.762394 4.299320 4.957737 2.473260 0.000000 41 H 8.205808 8.805932 10.089092 7.325642 5.423814 42 H 11.086978 12.243207 13.918288 11.567046 9.481659 43 H 9.720084 11.164981 13.133976 11.536899 9.226407 44 H 6.026956 7.105365 9.057767 8.292693 6.097754 45 H 4.824262 5.524379 7.339464 6.662733 4.587109 46 H 5.804900 6.869969 8.446129 6.371995 4.036521 47 H 5.371486 6.958543 8.857924 7.541283 5.154919 48 H 6.700656 8.106383 9.918048 8.081862 5.697044 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953017 2.522812 0.000000 44 H 4.472758 5.980393 4.525140 0.000000 45 H 4.562844 7.193157 6.080591 1.772827 0.000000 46 H 3.490849 6.395494 6.058331 4.762409 4.401568 47 H 4.892009 6.872569 5.984576 4.908077 4.821359 48 H 3.550088 5.131422 4.545184 4.413757 4.734833 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305668 0.0724292 0.0656208 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9868593483 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= -0.000029 -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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 224. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 3280 3018. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 237. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3103 757. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 A.U. after 4 cycles NFock= 4 Conv=0.31D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000016 0.000000024 2 9 0.000000184 0.000000702 0.000000397 3 9 0.000000097 0.000000864 0.000000185 4 8 0.000000025 0.000000108 -0.000000147 5 7 -0.000000031 0.000000022 0.000000532 6 7 0.000000325 -0.000000305 0.000000503 7 7 0.000000285 -0.000000046 0.000000802 8 7 -0.000000015 -0.000000180 -0.000000221 9 7 -0.000000401 -0.000001513 -0.000000766 10 6 0.000000285 -0.000000232 0.000000552 11 6 0.000000433 0.000000103 0.000000719 12 6 0.000000345 0.000000053 0.000000277 13 6 0.000000158 0.000000405 0.000000191 14 6 0.000000024 0.000000243 -0.000000072 15 6 -0.000000137 0.000000537 -0.000000240 16 6 -0.000000179 0.000000144 -0.000000269 17 6 -0.000000065 -0.000000202 -0.000000400 18 6 -0.000000298 -0.000000416 0.000000082 19 6 -0.000000307 -0.000001352 -0.000000650 20 6 -0.000000237 -0.000000546 -0.000000388 21 6 -0.000000236 -0.000000780 -0.000000580 22 6 -0.000000291 -0.000001026 -0.000000505 23 6 -0.000000375 -0.000001043 -0.000000509 24 6 -0.000000334 -0.000000816 -0.000000721 25 6 -0.000000297 -0.000000580 -0.000000438 26 6 0.000000169 0.000000501 0.000000197 27 6 0.000000159 0.000000540 0.000000107 28 6 0.000000067 0.000000854 0.000000198 29 6 0.000000262 0.000000986 0.000000390 30 6 0.000000267 0.000000944 0.000000435 31 6 0.000000101 0.000000809 0.000000248 32 1 0.000000263 -0.000000436 0.000000643 33 1 0.000000354 0.000000351 0.000000781 34 1 -0.000000074 -0.000000060 0.000000015 35 1 0.000000054 0.000000504 0.000000058 36 1 -0.000000078 -0.000000392 -0.000000352 37 1 -0.000000147 -0.000000802 -0.000000336 38 1 -0.000000267 -0.000001225 -0.000000502 39 1 -0.000000309 -0.000000866 -0.000000619 40 1 -0.000000230 -0.000000431 -0.000000481 41 1 0.000000026 0.000000435 0.000000069 42 1 0.000000252 0.000001184 0.000000452 43 1 0.000000287 0.000001111 0.000000544 44 1 0.000000220 0.000000222 0.000000442 45 1 0.000000078 -0.000000049 0.000000361 46 1 -0.000000128 0.000000420 -0.000000378 47 1 -0.000000162 0.000000551 -0.000000400 48 1 -0.000000065 0.000000721 -0.000000233 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001513 RMS 0.000000483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000175 RMS 0.000000048 Search for a local minimum. Step number 230 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 230 DE= 1.82D-12 DEPred=-1.58D-11 R=-1.15D-01 Trust test=-1.15D-01 RLast= 8.46D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00208 0.00314 0.00342 0.00420 0.00693 Eigenvalues --- 0.00849 0.00956 0.01331 0.01483 0.01655 Eigenvalues --- 0.01805 0.01915 0.02037 0.02072 0.02078 Eigenvalues --- 0.02139 0.02150 0.02169 0.02184 0.02194 Eigenvalues --- 0.02203 0.02211 0.02219 0.02236 0.02242 Eigenvalues --- 0.02261 0.02269 0.02286 0.02295 0.02405 Eigenvalues --- 0.02449 0.02500 0.03199 0.04546 0.04780 Eigenvalues --- 0.04888 0.05064 0.05448 0.05546 0.05598 Eigenvalues --- 0.05845 0.05929 0.06537 0.06701 0.07449 Eigenvalues --- 0.07472 0.08510 0.08659 0.09840 0.12720 Eigenvalues --- 0.14921 0.15364 0.15819 0.15903 0.15961 Eigenvalues --- 0.15993 0.16001 0.16002 0.16010 0.16019 Eigenvalues --- 0.16028 0.16098 0.16137 0.16943 0.18126 Eigenvalues --- 0.19091 0.19489 0.20764 0.21668 0.22109 Eigenvalues --- 0.22191 0.22859 0.23070 0.23505 0.23795 Eigenvalues --- 0.24234 0.24562 0.24804 0.24900 0.25010 Eigenvalues --- 0.25114 0.25378 0.25755 0.26233 0.26706 Eigenvalues --- 0.27493 0.28591 0.29548 0.29970 0.30756 Eigenvalues --- 0.32719 0.33564 0.34462 0.34500 0.34552 Eigenvalues --- 0.34685 0.34731 0.34786 0.35066 0.35349 Eigenvalues --- 0.35419 0.35446 0.35482 0.35496 0.35556 Eigenvalues --- 0.35679 0.35915 0.35996 0.36440 0.37006 Eigenvalues --- 0.39749 0.40964 0.41539 0.42242 0.42531 Eigenvalues --- 0.42975 0.44035 0.45490 0.45689 0.46795 Eigenvalues --- 0.46915 0.46964 0.47452 0.47718 0.47839 Eigenvalues --- 0.48076 0.48761 0.49269 0.51544 0.51823 Eigenvalues --- 0.52971 0.54203 0.54352 0.56791 0.59576 Eigenvalues --- 0.62415 0.68012 1.26607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 230 229 228 227 226 225 224 223 222 221 RFO step: Lambda=-4.42953047D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08477187D-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 3.27903 0.00000 0.00000 0.00000 0.00000 3.27903 R2 3.23777 -0.00000 0.00000 -0.00000 -0.00000 3.23777 R3 2.55707 0.00000 0.00000 0.00000 0.00000 2.55707 R4 2.53667 -0.00000 0.00000 0.00000 0.00000 2.53667 R5 2.64916 0.00000 0.00000 -0.00000 -0.00000 2.64916 R6 1.84578 0.00000 0.00000 0.00000 0.00000 1.84578 R7 2.54818 0.00000 0.00000 0.00000 0.00000 2.54818 R8 2.54156 -0.00000 0.00000 0.00000 0.00000 2.54156 R9 2.72919 -0.00000 0.00000 -0.00000 -0.00000 2.72919 R10 2.49586 0.00000 0.00000 -0.00000 -0.00000 2.49586 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49618 -0.00000 0.00000 -0.00000 -0.00000 2.49618 R13 2.46433 0.00000 0.00000 0.00000 0.00000 2.46433 R14 2.60306 0.00000 0.00000 0.00000 0.00000 2.60306 R15 2.19649 0.00000 0.00000 -0.00000 -0.00000 2.19649 R16 2.04433 -0.00000 0.00000 -0.00000 -0.00000 2.04433 R17 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R18 2.93361 -0.00000 0.00000 -0.00000 -0.00000 2.93360 R19 2.06229 0.00000 0.00000 0.00000 0.00000 2.06229 R20 2.06255 0.00000 0.00000 0.00000 0.00000 2.06255 R21 2.95554 0.00000 0.00000 0.00000 0.00000 2.95554 R22 2.87914 0.00000 0.00000 0.00000 0.00000 2.87914 R23 2.89677 -0.00000 0.00000 -0.00000 -0.00000 2.89676 R24 2.84058 0.00000 0.00000 -0.00000 -0.00000 2.84058 R25 2.06661 0.00000 0.00000 0.00000 0.00000 2.06661 R26 2.06442 0.00000 0.00000 0.00000 0.00000 2.06442 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59095 -0.00000 0.00000 -0.00000 -0.00000 2.59094 R30 2.04201 -0.00000 0.00000 -0.00000 -0.00000 2.04201 R31 2.77577 -0.00000 0.00000 -0.00000 -0.00000 2.77577 R32 2.70034 0.00000 0.00000 0.00000 0.00000 2.70034 R33 2.64985 -0.00000 0.00000 -0.00000 -0.00000 2.64985 R34 2.64868 -0.00000 0.00000 0.00000 0.00000 2.64868 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05052 -0.00000 0.00000 0.00000 0.00000 2.05052 R37 2.64918 0.00000 0.00000 -0.00000 -0.00000 2.64918 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64725 0.00000 0.00000 0.00000 0.00000 2.64725 R40 2.61851 -0.00000 0.00000 -0.00000 -0.00000 2.61851 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 2.63625 0.00000 0.00000 -0.00000 -0.00000 2.63625 R44 2.63798 0.00000 0.00000 0.00000 0.00000 2.63798 R45 2.61936 -0.00000 0.00000 0.00000 0.00000 2.61936 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61876 -0.00000 0.00000 -0.00000 -0.00000 2.61876 R48 2.62818 -0.00000 0.00000 0.00000 0.00000 2.62818 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61715 -0.00000 0.00000 -0.00000 -0.00000 2.61715 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56465 0.00000 0.00000 0.00000 0.00000 1.56465 A2 1.85758 -0.00000 0.00000 0.00000 0.00000 1.85758 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.11036 0.00000 0.00000 0.00000 0.00000 2.11036 A5 2.25826 -0.00000 0.00000 -0.00000 -0.00000 2.25826 A6 1.78747 -0.00000 0.00000 -0.00000 -0.00000 1.78747 A7 1.78454 0.00000 0.00000 -0.00000 -0.00000 1.78454 A8 1.96018 0.00000 0.00000 -0.00000 -0.00000 1.96018 A9 2.01053 0.00000 0.00000 0.00000 0.00000 2.01053 A10 2.12142 -0.00000 0.00000 -0.00000 -0.00000 2.12142 A11 2.15121 -0.00000 0.00000 -0.00000 -0.00000 2.15121 A12 1.92827 0.00000 0.00000 0.00000 0.00000 1.92827 A13 2.14580 -0.00000 0.00000 -0.00000 -0.00000 2.14580 A14 2.20906 -0.00000 0.00000 -0.00000 -0.00000 2.20906 A15 1.96613 0.00000 0.00000 0.00000 0.00000 1.96613 A16 1.90001 -0.00000 0.00000 -0.00000 -0.00000 1.90001 A17 1.85811 -0.00000 0.00000 0.00000 0.00000 1.85811 A18 1.92877 -0.00000 0.00000 -0.00000 -0.00000 1.92877 A19 1.91261 -0.00000 0.00000 0.00000 0.00000 1.91261 A20 1.89580 0.00000 0.00000 -0.00000 -0.00000 1.89580 A21 1.91772 0.00000 0.00000 0.00000 0.00000 1.91772 A22 1.92664 0.00000 0.00000 -0.00000 -0.00000 1.92664 A23 1.87161 -0.00000 0.00000 -0.00000 -0.00000 1.87161 A24 1.90814 -0.00000 0.00000 -0.00000 -0.00000 1.90814 A25 1.91361 0.00000 0.00000 -0.00000 -0.00000 1.91361 A26 1.92589 0.00000 0.00000 0.00000 0.00000 1.92589 A27 1.94557 0.00000 0.00000 -0.00000 -0.00000 1.94557 A28 1.92735 -0.00000 0.00000 -0.00000 -0.00000 1.92735 A29 1.88481 -0.00000 0.00000 -0.00000 -0.00000 1.88481 A30 1.91094 0.00000 0.00000 0.00000 0.00000 1.91094 A31 1.90346 0.00000 0.00000 0.00000 0.00000 1.90346 A32 1.89059 -0.00000 0.00000 0.00000 0.00000 1.89059 A33 1.92333 -0.00000 0.00000 -0.00000 -0.00000 1.92333 A34 1.92668 0.00000 0.00000 0.00000 0.00000 1.92668 A35 1.93064 -0.00000 0.00000 -0.00000 -0.00000 1.93064 A36 1.89681 0.00000 0.00000 0.00000 0.00000 1.89681 A37 1.89567 0.00000 0.00000 -0.00000 -0.00000 1.89567 A38 1.88984 -0.00000 0.00000 0.00000 0.00000 1.88984 A39 1.98237 -0.00000 0.00000 -0.00000 -0.00000 1.98237 A40 2.14282 0.00000 0.00000 0.00000 0.00000 2.14282 A41 2.15772 0.00000 0.00000 -0.00000 -0.00000 2.15772 A42 1.92753 0.00000 0.00000 0.00000 0.00000 1.92753 A43 2.10674 -0.00000 0.00000 0.00000 0.00000 2.10675 A44 2.24865 -0.00000 0.00000 -0.00000 -0.00000 2.24865 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08828 -0.00000 0.00000 -0.00000 -0.00000 2.08828 A47 2.20485 0.00000 0.00000 0.00000 0.00000 2.20485 A48 2.11523 -0.00000 0.00000 -0.00000 -0.00000 2.11523 A49 2.09293 -0.00000 0.00000 -0.00000 -0.00000 2.09293 A50 2.07503 0.00000 0.00000 0.00000 0.00000 2.07503 A51 2.10856 0.00000 0.00000 -0.00000 -0.00000 2.10856 A52 2.09844 -0.00000 0.00000 -0.00000 -0.00000 2.09844 A53 2.07604 -0.00000 0.00000 0.00000 0.00000 2.07604 A54 2.09029 -0.00000 0.00000 -0.00000 -0.00000 2.09029 A55 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A56 2.09297 -0.00000 0.00000 -0.00000 -0.00000 2.09297 A57 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A58 2.09562 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00106 D121 3.13842 -0.00000 0.00000 -0.00000 -0.00000 3.13842 D122 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D123 -0.00389 0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14058 0.00000 0.00000 0.00000 0.00000 3.14058 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 0.000026 0.000004 NO Predicted change in Energy=-1.577636D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963931 7.975232 6.692537 2 9 0 -2.001262 10.812194 2.800646 3 9 0 2.380793 9.369815 -0.041608 4 8 0 1.081694 8.427953 4.472777 5 7 0 1.113060 11.199950 5.092892 6 7 0 2.115477 10.927998 5.952825 7 7 0 2.702488 12.609295 4.559579 8 7 0 -0.488442 7.381186 6.490047 9 7 0 3.763521 4.213868 11.973991 10 6 0 3.041953 11.797870 5.593175 11 6 0 1.480423 12.199218 4.271088 12 6 0 -0.110829 10.433497 5.113689 13 6 0 -0.055747 9.193708 4.181044 14 6 0 -1.351871 8.340592 4.376921 15 6 0 -1.362350 7.116075 3.454838 16 6 0 -1.474215 7.892838 5.806629 17 6 0 -2.183561 7.277737 8.049043 18 6 0 -0.863941 7.032996 7.768803 19 6 0 2.979740 4.694535 11.262892 20 6 0 0.123597 6.439555 8.679948 21 6 0 -0.114769 6.363662 10.059695 22 6 0 0.815698 5.790175 10.909671 23 6 0 2.015253 5.284745 10.389202 24 6 0 2.268872 5.362423 9.013681 25 6 0 1.328758 5.935253 8.172199 26 6 0 0.065415 9.648017 2.731833 27 6 0 1.181928 9.294130 1.974005 28 6 0 1.294468 9.726224 0.661789 29 6 0 0.328220 10.510804 0.052517 30 6 0 -0.790361 10.871022 0.796339 31 6 0 -0.900856 10.438656 2.107410 32 1 0 3.995478 11.851796 6.101308 33 1 0 0.834183 12.593237 3.499032 34 1 0 0.907116 7.988418 5.327388 35 1 0 -2.211777 8.973381 4.140053 36 1 0 -2.733603 7.070141 8.955698 37 1 0 -1.028468 6.771476 10.479523 38 1 0 0.624289 5.738296 11.976024 39 1 0 3.197548 4.971604 8.611797 40 1 0 1.519897 5.989475 7.106325 41 1 0 1.956954 8.682332 2.418512 42 1 0 0.450738 10.829931 -0.976323 43 1 0 -1.578963 11.482784 0.372262 44 1 0 -0.940222 11.085494 4.834445 45 1 0 -0.254946 10.108837 6.145724 46 1 0 -0.479320 6.499205 3.636939 47 1 0 -2.254899 6.511466 3.634823 48 1 0 -1.362590 7.423914 2.406343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911405 0.000000 3 F 8.709744 5.418604 0.000000 4 O 4.636741 4.240901 4.791078 0.000000 5 N 5.438706 3.886354 5.596394 2.840686 0.000000 6 N 5.921688 5.186250 6.199319 3.083744 1.348438 7 N 7.624457 5.333730 5.636367 4.485324 2.190196 8 N 2.553808 5.260429 7.406056 2.762323 4.370333 9 N 9.343459 12.685459 13.148016 9.012154 10.157746 10 C 7.203596 5.848401 6.171172 4.056383 2.080486 11 C 6.592249 4.025936 5.235984 3.797644 1.344936 12 C 4.083627 3.011199 5.823803 2.419728 1.444225 13 C 4.031106 2.882711 4.878374 1.401878 2.494510 14 C 2.845048 3.002527 5.874987 2.437019 3.842451 15 C 3.712938 3.807554 5.596034 2.954755 5.048654 16 C 1.735187 4.223310 7.158521 2.932265 4.259155 17 C 1.713355 6.330189 9.522014 4.977406 5.915260 18 C 2.540889 6.344952 8.774482 4.073719 5.332217 19 C 8.184030 11.569172 12.247804 7.977885 9.158266 20 C 3.980067 7.628970 9.473483 4.750996 6.042133 21 C 4.696024 8.720211 10.830563 6.075070 7.040339 22 C 6.069949 9.945462 11.627289 6.961482 7.949152 23 C 6.759905 10.211330 11.208176 6.764272 7.990901 24 C 6.292591 9.302464 9.903028 5.605949 7.126374 25 C 4.977760 7.982929 8.964910 4.467697 6.102925 26 C 5.259497 2.373014 3.623582 2.356324 3.013412 27 C 6.418113 3.622230 2.346423 2.646539 3.655728 28 C 7.587480 4.076257 1.342347 4.031676 4.673270 29 C 7.833087 3.615181 2.350270 4.944157 5.147454 30 C 6.919187 2.342432 3.607214 4.794723 4.710793 31 C 5.598940 1.353145 4.065700 3.683530 3.680832 32 H 7.988158 6.923585 6.819300 4.781731 3.122521 33 H 6.778651 3.420469 5.031757 4.284744 2.135278 34 H 4.104730 4.776693 5.736383 0.976743 3.226660 35 H 2.842043 2.284636 6.223756 3.354869 4.113399 36 H 2.448293 7.240438 10.601748 6.041252 6.839109 37 H 4.419990 8.731488 11.360837 6.578578 7.294746 38 H 6.767159 10.808585 12.676620 7.983870 8.800345 39 H 7.118228 9.742155 9.741292 5.792639 7.451180 40 H 4.921297 7.361796 7.953665 3.615767 5.600757 41 H 6.556095 4.511077 2.589298 2.247397 3.768669 42 H 8.866830 4.503122 2.594367 5.988346 6.116449 43 H 7.359818 2.554423 4.507282 5.764140 5.441629 44 H 4.149895 2.310159 6.143988 3.358791 2.072646 45 H 3.491399 3.838473 6.765822 2.722265 2.042161 46 H 4.205785 4.649470 5.472875 2.618293 5.172280 47 H 3.463373 4.388216 6.570840 3.938013 5.954074 48 H 4.608655 3.470420 4.877696 3.354515 5.254031 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432706 6.421983 0.000000 9 N 9.167880 11.250888 7.627892 0.000000 10 C 1.320751 1.357191 5.724960 9.937432 0.000000 11 C 2.201712 1.320922 5.658060 11.327536 2.085035 12 C 2.430045 3.599429 3.369503 10.037834 3.468639 13 C 3.295631 4.406516 2.967146 10.005780 4.286200 14 C 4.604417 5.890078 2.476140 10.045524 5.721690 15 C 5.732886 6.922343 3.169620 10.357284 6.774184 16 C 4.703133 6.422223 1.304069 8.888479 5.974162 17 C 6.016666 8.029655 2.305341 7.756307 7.332728 18 C 5.229316 7.356198 1.377481 6.858899 6.534018 19 C 8.234065 10.375679 6.482780 1.162331 9.088836 20 C 5.617019 7.854541 2.461083 5.390125 6.837873 21 C 6.532499 8.786134 3.730600 4.829832 7.710078 22 C 7.256513 9.507053 4.874954 3.508159 8.325488 23 C 7.178982 9.386471 5.085958 2.591289 8.153330 24 C 6.353581 8.517288 4.248166 3.509500 7.328880 25 C 5.520149 7.712392 2.867504 4.831652 6.629983 26 C 4.026897 4.366231 4.423737 11.341227 4.654989 27 C 4.401369 4.470751 5.181131 11.509709 4.777740 28 C 5.487566 5.048503 6.530433 12.823736 5.627076 29 C 6.179157 5.509485 7.204390 13.913096 6.302363 30 C 5.919163 5.420661 6.684939 13.783883 6.209292 31 C 4.911715 4.869178 5.359638 12.563989 5.435417 32 H 2.099964 2.150013 6.343738 9.637434 1.081812 33 H 3.230455 2.148390 6.153128 12.272725 3.145201 34 H 3.239203 5.016512 1.915226 8.159878 4.374939 35 H 5.082499 6.127469 3.320758 10.942017 6.139298 36 H 6.885775 8.919596 3.349169 7.712393 8.186272 37 H 6.903047 9.112953 4.071768 5.633644 8.106131 38 H 8.089226 10.321492 5.833798 3.489794 9.127119 39 H 6.612083 8.660247 4.888194 3.492683 7.465534 40 H 5.106299 7.190720 2.519937 5.646308 6.192232 41 H 4.190408 4.534427 4.924463 10.702244 4.578459 42 H 7.126995 6.235601 8.277836 14.915007 7.128085 43 H 6.715606 6.093724 7.445779 14.696237 6.979260 44 H 3.257742 3.958138 4.082526 10.968936 4.115929 45 H 2.515381 4.185041 2.759195 9.212352 3.745356 46 H 5.631209 6.950422 2.986335 9.629688 6.655980 47 H 6.631672 7.912925 3.468297 10.537650 7.735493 48 H 6.078906 6.931772 4.176433 11.319068 6.977635 11 12 13 14 15 11 C 0.000000 12 C 2.521871 0.000000 13 C 3.376538 1.552397 0.000000 14 C 4.787702 2.542295 1.564006 0.000000 15 C 5.880983 3.914509 2.559521 1.532902 0.000000 16 C 5.443591 2.965457 2.519294 1.503169 2.479273 17 C 7.205463 4.782399 4.812479 3.912269 4.669822 18 C 6.664826 4.379522 4.265427 3.667799 4.343456 19 C 10.365981 8.961027 8.922405 8.914774 9.256528 20 C 7.379210 5.359545 5.278035 4.930212 5.474257 21 C 8.372952 6.405196 6.524659 6.142687 6.763633 22 C 9.251404 7.484136 7.590643 7.340286 7.878860 23 C 9.248097 7.672086 7.623008 7.538120 7.927634 24 C 8.357966 6.825591 6.590673 6.593846 6.867445 25 C 7.380984 5.626818 5.335138 5.232166 5.557868 26 C 3.298512 2.514215 1.523577 2.534635 2.995326 27 C 3.715538 3.581480 2.532380 3.619859 3.661985 28 C 4.379191 4.721706 3.806811 4.767105 4.655393 29 C 4.687713 5.080769 4.350507 5.121816 5.094899 30 C 4.358261 4.392346 3.848281 4.420287 4.636206 31 C 3.667638 3.108357 2.562043 3.123455 3.614981 32 H 3.129842 4.455190 5.212030 6.625421 7.624774 33 H 1.081178 2.857385 3.579653 4.861535 5.901357 34 H 4.378959 2.657120 1.921961 2.475972 3.068860 35 H 4.904644 2.737497 2.167646 1.093602 2.154212 36 H 8.124717 5.740395 5.871778 4.948579 5.669383 37 H 8.619721 6.560840 6.817934 6.309395 7.041053 38 H 10.091706 8.347272 8.553597 8.271851 8.857518 39 H 8.603992 7.281098 6.931209 7.069758 7.210108 40 H 6.826495 5.136068 4.615954 4.607000 4.786432 41 H 4.003449 3.821817 2.723782 3.860113 3.813779 42 H 5.520010 6.128684 5.434352 6.172797 6.059306 43 H 5.007391 5.073219 4.697539 5.095315 5.349518 44 H 2.723467 1.091316 2.188169 2.813054 4.223481 45 H 3.300827 1.091453 2.176489 2.731044 4.174187 46 H 6.060766 4.218439 2.781333 2.167862 1.092443 47 H 6.834324 4.708121 3.511275 2.170684 1.092973 48 H 5.862041 4.237242 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735481 6.607681 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719645 3.026245 2.501490 3.716135 1.402242 22 C 5.975444 4.403588 3.772379 2.451178 2.423296 23 C 6.322856 5.203691 4.267625 1.428958 2.798838 24 C 5.540657 4.941974 3.762319 2.451604 2.423591 25 C 4.157490 3.762156 2.485095 3.717191 1.401621 26 C 3.860761 6.240900 5.750921 10.286362 6.758526 27 C 4.869057 7.231766 6.548129 10.520068 7.364667 28 C 6.123421 8.524277 7.900750 11.855017 8.744370 29 C 6.573608 8.983663 8.547366 12.904730 9.541986 30 C 5.868580 8.213063 7.959341 12.724440 9.089802 31 C 4.527047 6.851259 6.606910 11.483763 7.761480 32 H 6.758530 7.930713 7.043814 8.882571 7.136749 33 H 5.722540 7.619969 7.213242 11.281420 8.075557 34 H 2.430956 4.179086 3.163856 7.097581 3.775253 35 H 2.118737 4.261010 4.330079 9.797715 5.699552 36 H 3.489918 1.080586 2.214890 6.603707 2.938924 37 H 4.826187 2.738206 2.728271 4.581821 2.162382 38 H 6.863469 5.067059 4.646696 2.673227 3.406842 39 H 6.182875 5.881435 4.632026 2.674418 3.407154 40 H 3.778453 4.032857 2.685236 4.591847 2.151397 41 H 4.886262 7.128789 6.269240 9.755597 6.899045 42 H 7.638088 10.050613 9.624049 13.922547 10.612538 43 H 6.513910 8.773877 8.661448 13.618661 9.866636 44 H 3.379844 5.136005 5.003900 9.876001 6.124080 45 H 2.551912 3.918840 3.530731 8.121778 4.475401 46 H 2.763980 4.793454 4.183917 8.566043 5.079271 47 H 2.689683 4.480803 4.392784 9.428156 5.578144 48 H 3.434282 5.703983 5.399763 10.234442 6.521950 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426822 1.400862 0.000000 25 C 2.414528 2.788912 2.410298 1.385654 0.000000 26 C 8.032248 9.073196 9.026367 7.917268 6.706581 27 C 8.697554 9.605100 9.358693 8.136141 7.051327 28 C 10.080348 10.988211 10.717688 9.473453 8.413020 29 C 10.841524 11.849041 11.704906 10.515437 9.373686 30 C 10.323879 11.431269 11.449933 10.355108 9.124461 31 C 8.970081 10.101224 10.181089 9.138484 7.876134 32 H 7.917232 8.365082 8.089096 7.319497 6.812155 33 H 9.096726 10.059800 10.113527 9.206213 8.149346 34 H 5.106742 6.000209 5.844637 4.726413 3.533585 35 H 6.800753 8.070076 8.397957 7.541052 6.166345 36 H 2.928518 4.248984 5.272021 5.286248 4.290061 37 H 1.085087 2.132821 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158353 3.409018 3.873519 39 H 3.873716 3.409324 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394010 2.142933 1.084233 41 H 8.249602 9.042500 8.664807 7.390218 6.406714 42 H 11.918936 12.915462 12.742525 11.532537 10.412696 43 H 11.054213 12.213811 12.315565 11.266710 10.003447 44 H 7.090861 8.248153 8.557970 7.779321 6.543230 45 H 5.418963 6.518613 6.814160 6.092887 4.902400 46 H 6.434521 7.421079 7.300058 6.144442 4.914852 47 H 6.773550 7.929201 8.084595 7.121580 5.810542 48 H 7.826557 8.928641 8.928152 7.816276 6.534873 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395957 2.380279 2.723385 2.395500 1.384939 32 H 5.626313 5.611805 6.434429 7.199647 7.211717 33 H 3.139096 3.651129 4.059750 4.058447 3.593010 34 H 3.193686 3.609097 4.993779 5.875527 5.632161 35 H 2.761126 4.038797 4.995883 5.052050 4.099010 36 H 7.294960 8.307921 9.595263 10.023949 9.208584 37 H 8.336531 9.142946 10.512586 11.160001 10.517938 38 H 10.052528 10.629924 12.015183 12.846576 12.382708 39 H 8.139598 8.173569 9.456783 10.591367 10.572981 40 H 5.885289 6.113565 7.452930 8.462784 8.305583 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411441 3.870182 3.380227 2.164331 1.084430 44 H 2.738361 3.986807 4.924684 4.980568 4.046573 45 H 3.459716 4.486824 5.711446 6.134234 5.429872 46 H 3.321290 3.651945 4.734079 5.439957 5.222886 47 H 4.004647 4.723697 5.636631 5.958198 5.404404 48 H 2.663039 3.187350 3.924801 4.234174 3.847351 31 32 33 34 35 31 C 0.000000 32 H 6.474741 0.000000 33 H 3.096642 4.161173 0.000000 34 H 4.431782 5.006258 4.955054 0.000000 35 H 2.827929 7.117711 4.774112 3.479570 0.000000 36 H 7.848880 8.734546 8.544525 5.221370 5.204331 37 H 9.140939 8.379644 9.278450 5.636659 6.814505 38 H 11.036711 9.124258 10.903837 7.024770 8.939322 39 H 9.433590 7.367244 9.477086 5.013441 8.079079 40 H 7.116489 6.442466 7.555954 2.745158 5.623865 41 H 3.368759 5.269162 4.209907 3.169421 4.519594 42 H 3.389588 7.981369 4.825461 6.929592 6.059130 43 H 2.135596 8.002033 4.102813 6.553202 4.570974 44 H 2.802975 5.152989 2.684238 3.639716 2.561260 45 H 4.102921 4.594125 3.789911 2.552692 3.023435 46 H 4.246932 7.399133 6.235507 2.645294 3.062038 47 H 4.425974 8.583116 6.822669 3.878725 2.513591 48 H 3.064512 7.871963 5.722036 3.742023 2.475422 36 37 38 39 40 36 H 0.000000 37 H 2.306237 0.000000 38 H 4.708675 2.457353 0.000000 39 H 6.300848 4.958543 4.304358 0.000000 40 H 4.762382 4.299319 4.957738 2.473261 0.000000 41 H 8.205808 8.805907 10.089072 7.325664 5.423844 42 H 11.086978 12.243182 13.918266 11.567065 9.481683 43 H 9.720082 11.164953 13.133954 11.536917 9.226428 44 H 6.026940 7.105311 9.057725 8.292719 6.097789 45 H 4.824248 5.524322 7.339420 6.662762 4.587152 46 H 5.804908 6.869981 8.446139 6.371980 4.036500 47 H 5.371497 6.958567 8.857942 7.541262 5.154889 48 H 6.700663 8.106389 9.918053 8.081853 5.697032 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953018 2.522813 0.000000 44 H 4.472757 5.980393 4.525141 0.000000 45 H 4.562842 7.193157 6.080593 1.772827 0.000000 46 H 3.490851 6.395497 6.058333 4.762405 4.401567 47 H 4.892011 6.872574 5.984579 4.908075 4.821360 48 H 3.550090 5.131426 4.545187 4.413756 4.734834 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305668 0.0724292 0.0656209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9870785501 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= 0.000030 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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2170. Iteration 1 A*A^-1 deviation from orthogonality is 3.66D-15 for 3159 1609. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2170. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 1372 17. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 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 -0.000000010 0.000000080 -0.000000193 2 9 0.000000220 0.000000696 0.000000433 3 9 0.000000116 0.000000841 0.000000180 4 8 -0.000000005 0.000000127 0.000000096 5 7 0.000000407 -0.000000053 0.000000477 6 7 0.000000132 -0.000000220 0.000000470 7 7 0.000000406 -0.000000105 0.000000839 8 7 -0.000000026 -0.000000122 -0.000000198 9 7 -0.000000431 -0.000001504 -0.000000779 10 6 0.000000293 -0.000000185 0.000000609 11 6 0.000000307 0.000000220 0.000000649 12 6 -0.000000001 0.000000148 0.000000403 13 6 0.000000002 0.000000110 0.000000079 14 6 -0.000000010 0.000000437 -0.000000070 15 6 -0.000000087 0.000000506 -0.000000305 16 6 -0.000000082 0.000000103 -0.000000077 17 6 -0.000000202 -0.000000311 -0.000000145 18 6 -0.000000153 -0.000000239 -0.000000523 19 6 -0.000000433 -0.000001267 -0.000000735 20 6 -0.000000166 -0.000000620 -0.000000357 21 6 -0.000000214 -0.000000843 -0.000000257 22 6 -0.000000301 -0.000001063 -0.000000503 23 6 -0.000000252 -0.000001085 -0.000000653 24 6 -0.000000232 -0.000000856 -0.000000447 25 6 -0.000000208 -0.000000592 -0.000000517 26 6 0.000000061 0.000000562 0.000000234 27 6 0.000000073 0.000000603 0.000000151 28 6 0.000000195 0.000000792 0.000000239 29 6 0.000000170 0.000001015 0.000000380 30 6 0.000000238 0.000000977 0.000000399 31 6 0.000000255 0.000000683 0.000000401 32 1 0.000000267 -0.000000446 0.000000646 33 1 0.000000352 0.000000298 0.000000741 34 1 -0.000000034 0.000000015 -0.000000195 35 1 0.000000032 0.000000440 0.000000072 36 1 -0.000000182 -0.000000370 -0.000000302 37 1 -0.000000200 -0.000000831 -0.000000342 38 1 -0.000000298 -0.000001240 -0.000000525 39 1 -0.000000345 -0.000000818 -0.000000660 40 1 -0.000000227 -0.000000400 -0.000000465 41 1 0.000000052 0.000000415 0.000000028 42 1 0.000000242 0.000001192 0.000000422 43 1 0.000000301 0.000001109 0.000000535 44 1 0.000000212 0.000000238 0.000000481 45 1 0.000000167 -0.000000120 0.000000263 46 1 -0.000000171 0.000000393 -0.000000381 47 1 -0.000000155 0.000000575 -0.000000386 48 1 -0.000000075 0.000000714 -0.000000210 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001504 RMS 0.000000480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000159 RMS 0.000000031 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= 1.00D-11 DEPred=-1.58D-11 R=-6.34D-01 Trust test=-6.34D-01 RLast= 8.56D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00208 0.00314 0.00342 0.00420 0.00693 Eigenvalues --- 0.00849 0.00956 0.01331 0.01483 0.01655 Eigenvalues --- 0.01805 0.01915 0.02037 0.02072 0.02078 Eigenvalues --- 0.02139 0.02150 0.02169 0.02184 0.02194 Eigenvalues --- 0.02203 0.02211 0.02219 0.02236 0.02242 Eigenvalues --- 0.02261 0.02269 0.02286 0.02295 0.02405 Eigenvalues --- 0.02449 0.02500 0.03199 0.04546 0.04780 Eigenvalues --- 0.04888 0.05064 0.05448 0.05546 0.05598 Eigenvalues --- 0.05845 0.05929 0.06537 0.06701 0.07449 Eigenvalues --- 0.07472 0.08510 0.08659 0.09840 0.12720 Eigenvalues --- 0.14921 0.15364 0.15819 0.15903 0.15961 Eigenvalues --- 0.15993 0.16001 0.16002 0.16010 0.16019 Eigenvalues --- 0.16028 0.16098 0.16137 0.16943 0.18126 Eigenvalues --- 0.19091 0.19489 0.20764 0.21668 0.22109 Eigenvalues --- 0.22191 0.22859 0.23070 0.23505 0.23795 Eigenvalues --- 0.24234 0.24562 0.24804 0.24900 0.25010 Eigenvalues --- 0.25114 0.25378 0.25755 0.26233 0.26706 Eigenvalues --- 0.27493 0.28591 0.29548 0.29970 0.30756 Eigenvalues --- 0.32719 0.33564 0.34462 0.34500 0.34552 Eigenvalues --- 0.34685 0.34731 0.34786 0.35066 0.35349 Eigenvalues --- 0.35419 0.35446 0.35482 0.35496 0.35556 Eigenvalues --- 0.35679 0.35915 0.35996 0.36440 0.37006 Eigenvalues --- 0.39749 0.40964 0.41539 0.42242 0.42531 Eigenvalues --- 0.42975 0.44035 0.45490 0.45689 0.46795 Eigenvalues --- 0.46915 0.46964 0.47452 0.47718 0.47839 Eigenvalues --- 0.48076 0.48761 0.49269 0.51544 0.51823 Eigenvalues --- 0.52971 0.54203 0.54352 0.56791 0.59576 Eigenvalues --- 0.62415 0.68012 1.26607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 231 230 229 228 227 226 225 224 223 222 RFO step: Lambda=-1.40897906D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08477192D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001264 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 -0.00000 0.00000 -0.00000 -0.00000 3.27903 R2 3.23777 0.00000 0.00000 0.00000 0.00000 3.23777 R3 2.55707 0.00000 0.00000 0.00000 0.00000 2.55707 R4 2.53667 -0.00000 0.00000 -0.00000 -0.00000 2.53667 R5 2.64916 -0.00000 0.00000 -0.00000 -0.00000 2.64916 R6 1.84578 -0.00000 0.00000 -0.00000 -0.00000 1.84578 R7 2.54818 -0.00000 0.00000 -0.00000 -0.00000 2.54818 R8 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R9 2.72919 0.00000 0.00000 0.00000 0.00000 2.72919 R10 2.49586 0.00000 0.00000 0.00000 0.00000 2.49586 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49618 0.00000 0.00000 0.00000 0.00000 2.49618 R13 2.46433 0.00000 0.00000 0.00000 0.00000 2.46433 R14 2.60306 -0.00000 0.00000 -0.00000 -0.00000 2.60306 R15 2.19649 -0.00000 0.00000 0.00000 0.00000 2.19649 R16 2.04433 -0.00000 0.00000 -0.00000 -0.00000 2.04433 R17 2.04313 0.00000 0.00000 -0.00000 -0.00000 2.04313 R18 2.93360 0.00000 0.00000 0.00000 0.00000 2.93360 R19 2.06229 0.00000 0.00000 -0.00000 -0.00000 2.06229 R20 2.06255 -0.00000 0.00000 -0.00000 -0.00000 2.06255 R21 2.95554 -0.00000 0.00000 -0.00000 -0.00000 2.95554 R22 2.87914 -0.00000 0.00000 -0.00000 -0.00000 2.87914 R23 2.89676 0.00000 0.00000 0.00000 0.00000 2.89676 R24 2.84058 -0.00000 0.00000 0.00000 0.00000 2.84058 R25 2.06661 -0.00000 0.00000 0.00000 0.00000 2.06661 R26 2.06442 -0.00000 0.00000 0.00000 0.00000 2.06442 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06500 -0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59094 0.00000 0.00000 0.00000 0.00000 2.59095 R30 2.04201 0.00000 0.00000 -0.00000 -0.00000 2.04201 R31 2.77577 0.00000 0.00000 0.00000 0.00000 2.77577 R32 2.70034 -0.00000 0.00000 -0.00000 -0.00000 2.70034 R33 2.64985 0.00000 0.00000 0.00000 0.00000 2.64985 R34 2.64868 0.00000 0.00000 0.00000 0.00000 2.64868 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05052 0.00000 0.00000 -0.00000 -0.00000 2.05052 R37 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64725 -0.00000 0.00000 -0.00000 -0.00000 2.64725 R40 2.61851 0.00000 0.00000 0.00000 0.00000 2.61851 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 2.63625 0.00000 0.00000 0.00000 0.00000 2.63625 R44 2.63798 -0.00000 0.00000 -0.00000 -0.00000 2.63798 R45 2.61936 -0.00000 0.00000 -0.00000 -0.00000 2.61936 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61876 0.00000 0.00000 0.00000 0.00000 2.61876 R48 2.62818 -0.00000 0.00000 -0.00000 -0.00000 2.62818 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61715 0.00000 0.00000 0.00000 0.00000 2.61715 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56465 0.00000 0.00000 0.00000 0.00000 1.56465 A2 1.85758 -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 0.000074 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-4.216162D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963930 7.975234 6.692538 2 9 0 -2.001261 10.812197 2.800646 3 9 0 2.380787 9.369807 -0.041612 4 8 0 1.081694 8.427956 4.472777 5 7 0 1.113064 11.199951 5.092889 6 7 0 2.115476 10.928004 5.952830 7 7 0 2.702499 12.609288 4.559573 8 7 0 -0.488441 7.381191 6.490049 9 7 0 3.763521 4.213866 11.973992 10 6 0 3.041956 11.797871 5.593178 11 6 0 1.480434 12.199211 4.271078 12 6 0 -0.110827 10.433501 5.113687 13 6 0 -0.055747 9.193711 4.181044 14 6 0 -1.351872 8.340596 4.376923 15 6 0 -1.362354 7.116078 3.454841 16 6 0 -1.474214 7.892843 5.806631 17 6 0 -2.183561 7.277737 8.049044 18 6 0 -0.863940 7.032998 7.768805 19 6 0 2.979740 4.694533 11.262892 20 6 0 0.123598 6.439556 8.679949 21 6 0 -0.114778 6.363641 10.059694 22 6 0 0.815688 5.790153 10.909669 23 6 0 2.015253 5.284744 10.389203 24 6 0 2.268882 5.362444 9.013684 25 6 0 1.328768 5.935275 8.172203 26 6 0 0.065413 9.648017 2.731832 27 6 0 1.181925 9.294127 1.974003 28 6 0 1.294464 9.726219 0.661786 29 6 0 0.328216 10.510799 0.052514 30 6 0 -0.790363 10.871020 0.796337 31 6 0 -0.900857 10.438657 2.107409 32 1 0 3.995477 11.851798 6.101317 33 1 0 0.834200 12.593225 3.499015 34 1 0 0.907116 7.988422 5.327388 35 1 0 -2.211777 8.973385 4.140056 36 1 0 -2.733604 7.070140 8.955698 37 1 0 -1.028486 6.771437 10.479520 38 1 0 0.624272 5.738256 11.976019 39 1 0 3.197566 4.971641 8.611802 40 1 0 1.519915 5.989512 7.106332 41 1 0 1.956951 8.682328 2.418510 42 1 0 0.450732 10.829924 -0.976326 43 1 0 -1.578965 11.482782 0.372260 44 1 0 -0.940219 11.085500 4.834442 45 1 0 -0.254944 10.108842 6.145722 46 1 0 -0.479325 6.499206 3.636942 47 1 0 -2.254904 6.511472 3.634828 48 1 0 -1.362595 7.423916 2.406346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911406 0.000000 3 F 8.709742 5.418604 0.000000 4 O 4.636741 4.240901 4.791078 0.000000 5 N 5.438709 3.886354 5.596396 2.840683 0.000000 6 N 5.921687 5.186251 6.199331 3.083748 1.348438 7 N 7.624461 5.333734 5.636368 4.485318 2.190196 8 N 2.553808 5.260429 7.406055 2.762323 4.370332 9 N 9.343459 12.685462 13.148019 9.012156 10.157750 10 C 7.203597 5.848404 6.171183 4.056384 2.080486 11 C 6.592255 4.025939 5.235978 3.797637 1.344936 12 C 4.083631 3.011197 5.823804 2.419728 1.444226 13 C 4.031106 2.882711 4.878374 1.401878 2.494510 14 C 2.845048 3.002527 5.874987 2.437019 3.842451 15 C 3.712934 3.807554 5.596032 2.954756 5.048654 16 C 1.735187 4.223311 7.158520 2.932265 4.259155 17 C 1.713355 6.330191 9.522013 4.977407 5.915265 18 C 2.540889 6.344954 8.774482 4.073720 5.332220 19 C 8.184031 11.569174 12.247806 7.977888 9.158269 20 C 3.980067 7.628972 9.473484 4.750998 6.042136 21 C 4.696023 8.720220 10.830570 6.075078 7.040358 22 C 6.069949 9.945470 11.627295 6.961490 7.949169 23 C 6.759906 10.211332 11.208177 6.764274 7.990905 24 C 6.292592 9.302460 9.903023 5.605945 7.126362 25 C 4.977761 7.982925 8.964905 4.467691 6.102911 26 C 5.259498 2.373014 3.623582 2.356324 3.013413 27 C 6.418113 3.622230 2.346423 2.646539 3.655729 28 C 7.587479 4.076257 1.342347 4.031676 4.673271 29 C 7.833086 3.615181 2.350270 4.944157 5.147455 30 C 6.919187 2.342432 3.607214 4.794723 4.710794 31 C 5.598940 1.353145 4.065700 3.683530 3.680833 32 H 7.988156 6.923588 6.819317 4.781733 3.122521 33 H 6.778660 3.420471 5.031739 4.284733 2.135278 34 H 4.104730 4.776692 5.736383 0.976743 3.226658 35 H 2.842042 2.284636 6.223756 3.354870 4.113399 36 H 2.448293 7.240440 10.601748 6.041254 6.839115 37 H 4.419989 8.731502 11.360848 6.578592 7.294777 38 H 6.767158 10.808597 12.676631 7.983881 8.800370 39 H 7.118229 9.742147 9.741282 5.792630 7.451158 40 H 4.921299 7.361786 7.953652 3.615751 5.600728 41 H 6.556094 4.511077 2.589298 2.247397 3.768670 42 H 8.866829 4.503122 2.594368 5.988346 6.116451 43 H 7.359819 2.554423 4.507282 5.764140 5.441631 44 H 4.149901 2.310158 6.143988 3.358791 2.072647 45 H 3.491403 3.838471 6.765822 2.722265 2.042161 46 H 4.205781 4.649470 5.472874 2.618296 5.172280 47 H 3.463367 4.388215 6.570839 3.938014 5.954073 48 H 4.608652 3.470420 4.877694 3.354517 5.254031 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432704 6.421980 0.000000 9 N 9.167883 11.250887 7.627893 0.000000 10 C 1.320751 1.357191 5.724957 9.937432 0.000000 11 C 2.201712 1.320922 5.658058 11.327537 2.085035 12 C 2.430045 3.599430 3.369504 10.037839 3.468639 13 C 3.295634 4.406514 2.967146 10.005783 4.286203 14 C 4.604418 5.890077 2.476141 10.045526 5.721691 15 C 5.732889 6.922341 3.169621 10.357285 6.774187 16 C 4.703132 6.422222 1.304069 8.888479 5.974160 17 C 6.016667 8.029659 2.305341 7.756307 7.332729 18 C 5.229317 7.356199 1.377481 6.858899 6.534017 19 C 8.234068 10.375678 6.482781 1.162331 9.088836 20 C 5.617021 7.854541 2.461083 5.390125 6.837873 21 C 6.532516 8.786152 3.730603 4.829831 7.710096 22 C 7.256529 9.507069 4.874956 3.508159 8.325504 23 C 7.178985 9.386470 5.085958 2.591288 8.153329 24 C 6.353567 8.517269 4.248165 3.509501 7.328862 25 C 5.520133 7.712372 2.867502 4.831652 6.629963 26 C 4.026903 4.366232 4.423737 11.341230 4.654995 27 C 4.401379 4.470751 5.181131 11.509711 4.777748 28 C 5.487576 5.048504 6.530433 12.823739 5.627086 29 C 6.179166 5.509488 7.204390 13.913099 6.302373 30 C 5.919169 5.420665 6.684939 13.783886 6.209300 31 C 4.911719 4.869181 5.359638 12.563992 5.435423 32 H 2.099964 2.150013 6.343734 9.637433 1.081812 33 H 3.230455 2.148390 6.153126 12.272726 3.145201 34 H 3.239205 5.016507 1.915226 8.159881 4.374938 35 H 5.082499 6.127470 3.320759 10.942018 6.139299 36 H 6.885776 8.919601 3.349169 7.712395 8.186273 37 H 6.903076 9.112986 4.071772 5.633643 8.106162 38 H 8.089251 10.321520 5.833801 3.489793 9.127145 39 H 6.612058 8.660214 4.888192 3.492684 7.465502 40 H 5.106266 7.190682 2.519934 5.646308 6.192194 41 H 4.190419 4.534425 4.924463 10.702246 4.578467 42 H 7.127005 6.235605 8.277836 14.915010 7.128096 43 H 6.715611 6.093729 7.445780 14.696240 6.979267 44 H 3.257740 3.958141 4.082529 10.968942 4.115929 45 H 2.515377 4.185040 2.759196 9.212358 3.745353 46 H 5.631214 6.950421 2.986335 9.629689 6.655984 47 H 6.631674 7.912923 3.468298 10.537650 7.735494 48 H 6.078911 6.931772 4.176434 11.319069 6.977639 11 12 13 14 15 11 C 0.000000 12 C 2.521871 0.000000 13 C 3.376535 1.552397 0.000000 14 C 4.787700 2.542295 1.564006 0.000000 15 C 5.880980 3.914509 2.559521 1.532902 0.000000 16 C 5.443591 2.965458 2.519294 1.503169 2.479273 17 C 7.205470 4.782404 4.812481 3.912269 4.669819 18 C 6.664828 4.379526 4.265429 3.667799 4.343455 19 C 10.365982 8.961032 8.922408 8.914775 9.256529 20 C 7.379212 5.359550 5.278038 4.930213 5.474257 21 C 8.372971 6.405213 6.524669 6.142690 6.763630 22 C 9.251422 7.484151 7.590652 7.340289 7.878858 23 C 9.248099 7.672091 7.623011 7.538121 7.927634 24 C 8.357951 6.825585 6.590669 6.593846 6.867448 25 C 7.380968 5.626811 5.335133 5.232165 5.557872 26 C 3.298508 2.514215 1.523577 2.534634 2.995325 27 C 3.715532 3.581480 2.532380 3.619858 3.661984 28 C 4.379186 4.721707 3.806811 4.767105 4.655392 29 C 4.687711 5.080768 4.350507 5.121815 5.094898 30 C 4.358261 4.392346 3.848281 4.420286 4.636205 31 C 3.667637 3.108357 2.562043 3.123455 3.614980 32 H 3.129842 4.455190 5.212034 6.625422 7.624777 33 H 1.081178 2.857385 3.579646 4.861532 5.901351 34 H 4.378953 2.657120 1.921960 2.475972 3.068861 35 H 4.904645 2.737496 2.167646 1.093602 2.154212 36 H 8.124725 5.740401 5.871780 4.948578 5.669380 37 H 8.619754 6.560867 6.817949 6.309400 7.041048 38 H 10.091733 8.347293 8.553609 8.271855 8.857514 39 H 8.603964 7.281085 6.931201 7.069756 7.210113 40 H 6.826462 5.136048 4.615940 4.606997 4.786440 41 H 4.003442 3.821818 2.723783 3.860113 3.813778 42 H 5.520008 6.128684 5.434352 6.172796 6.059305 43 H 5.007392 5.073219 4.697539 5.095315 5.349517 44 H 2.723471 1.091316 2.188170 2.813055 4.223483 45 H 3.300828 1.091452 2.176489 2.731043 4.174186 46 H 6.060763 4.218441 2.781334 2.167862 1.092443 47 H 6.834321 4.708121 3.511275 2.170684 1.092973 48 H 5.862038 4.237242 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735482 6.607681 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719647 3.026243 2.501491 3.716134 1.402242 22 C 5.975445 4.403587 3.772379 2.451178 2.423296 23 C 6.322857 5.203691 4.267626 1.428957 2.798839 24 C 5.540656 4.941976 3.762320 2.451604 2.423591 25 C 4.157489 3.762158 2.485095 3.717191 1.401621 26 C 3.860761 6.240901 5.750922 10.286364 6.758528 27 C 4.869057 7.231766 6.548129 10.520070 7.364669 28 C 6.123421 8.524277 7.900751 11.855019 8.744371 29 C 6.573608 8.983663 8.547367 12.904732 9.541988 30 C 5.868580 8.213065 7.959342 12.724443 9.089804 31 C 4.527047 6.851260 6.606911 11.483766 7.761482 32 H 6.758527 7.930712 7.043812 8.882569 7.136747 33 H 5.722540 7.619978 7.213245 11.281422 8.075561 34 H 2.430955 4.179087 3.163857 7.097583 3.775255 35 H 2.118737 4.261010 4.330079 9.797716 5.699552 36 H 3.489918 1.080586 2.214891 6.603708 2.938925 37 H 4.826190 2.738203 2.728272 4.581820 2.162382 38 H 6.863471 5.067057 4.646696 2.673227 3.406842 39 H 6.182874 5.881437 4.632027 2.674419 3.407154 40 H 3.778451 4.032860 2.685237 4.591847 2.151398 41 H 4.886261 7.128789 6.269240 9.755599 6.899046 42 H 7.638087 10.050614 9.624049 13.922549 10.612540 43 H 6.513910 8.773879 8.661449 13.618663 9.866638 44 H 3.379846 5.136012 5.003906 9.876007 6.124086 45 H 2.551912 3.918846 3.530735 8.121784 4.475407 46 H 2.763979 4.793451 4.183915 8.566043 5.079271 47 H 2.689682 4.480798 4.392781 9.428156 5.578143 48 H 3.434282 5.703980 5.399762 10.234443 6.521950 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426822 1.400862 0.000000 25 C 2.414528 2.788911 2.410298 1.385655 0.000000 26 C 8.032257 9.073204 9.026369 7.917264 6.706576 27 C 8.697562 9.605107 9.358695 8.136137 7.051322 28 C 10.080355 10.988218 10.717690 9.473449 8.413014 29 C 10.841532 11.849048 11.704908 10.515432 9.373681 30 C 10.323887 11.431276 11.449935 10.355104 9.124456 31 C 8.970090 10.101232 10.181091 9.138480 7.876129 32 H 7.917248 8.365097 8.089094 7.319476 6.812133 33 H 9.096746 10.059817 10.113529 9.206198 8.149331 34 H 5.106750 6.000217 5.844639 4.726409 3.533579 35 H 6.800756 8.070079 8.397958 7.541051 6.166344 36 H 2.928515 4.248982 5.272023 5.286252 4.290065 37 H 1.085087 2.132821 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158354 3.409018 3.873519 39 H 3.873716 3.409324 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394009 2.142933 1.084233 41 H 8.249610 9.042507 8.664809 7.390214 6.406708 42 H 11.918944 12.915470 12.742527 11.532533 10.412691 43 H 11.054222 12.213819 12.315568 11.266707 10.003443 44 H 7.090878 8.248169 8.557975 7.779316 6.543224 45 H 5.418981 6.518629 6.814165 6.092882 4.902392 46 H 6.434517 7.421076 7.300059 6.144447 4.914856 47 H 6.773543 7.929195 8.084595 7.121587 5.810549 48 H 7.826555 8.928639 8.928153 7.816279 6.534876 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395957 2.380279 2.723385 2.395500 1.384939 32 H 5.626321 5.611817 6.434443 7.199660 7.211727 33 H 3.139085 3.651113 4.059733 4.058435 3.593002 34 H 3.193686 3.609096 4.993778 5.875526 5.632160 35 H 2.761127 4.038797 4.995883 5.052050 4.099011 36 H 7.294961 8.307921 9.595263 10.023950 9.208585 37 H 8.336545 9.142959 10.512599 11.160015 10.517952 38 H 10.052539 10.629935 12.015194 12.846587 12.382719 39 H 8.139589 8.173559 9.456774 10.591358 10.572972 40 H 5.885276 6.113552 7.452917 8.462773 8.305572 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411440 3.870182 3.380227 2.164331 1.084430 44 H 2.738362 3.986807 4.924684 4.980567 4.046573 45 H 3.459715 4.486825 5.711446 6.134234 5.429871 46 H 3.321291 3.651945 4.734078 5.439956 5.222886 47 H 4.004646 4.723696 5.636630 5.958196 5.404403 48 H 2.663038 3.187349 3.924800 4.234172 3.847350 31 32 33 34 35 31 C 0.000000 32 H 6.474748 0.000000 33 H 3.096636 4.161173 0.000000 34 H 4.431781 5.006258 4.955046 0.000000 35 H 2.827930 7.117711 4.774113 3.479570 0.000000 36 H 7.848881 8.734545 8.544536 5.221372 5.204330 37 H 9.140954 8.379674 9.278484 5.636672 6.814511 38 H 11.036723 9.124283 10.903865 7.024781 8.939326 39 H 9.433582 7.367209 9.477058 5.013433 8.079076 40 H 7.116477 6.442427 7.555922 2.745142 5.623861 41 H 3.368759 5.269175 4.209891 3.169421 4.519594 42 H 3.389588 7.981383 4.825449 6.929591 6.059131 43 H 2.135596 8.002042 4.102810 6.553201 4.570975 44 H 2.802975 5.152988 2.684244 3.639716 2.561261 45 H 4.102920 4.594121 3.789914 2.552692 3.023434 46 H 4.246932 7.399138 6.235499 2.645296 3.062039 47 H 4.425973 8.583118 6.822664 3.878726 2.513590 48 H 3.064511 7.871969 5.722027 3.742024 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306228 0.000000 38 H 4.708671 2.457352 0.000000 39 H 6.300853 4.958543 4.304358 0.000000 40 H 4.762388 4.299320 4.957738 2.473261 0.000000 41 H 8.205808 8.805920 10.089082 7.325653 5.423830 42 H 11.086978 12.243195 13.918278 11.567056 9.481671 43 H 9.720083 11.164967 13.133966 11.536909 9.226418 44 H 6.026947 7.105338 9.057746 8.292707 6.097772 45 H 4.824255 5.524351 7.339442 6.662749 4.587132 46 H 5.804904 6.869975 8.446134 6.371987 4.036510 47 H 5.371491 6.958555 8.857933 7.541272 5.154904 48 H 6.700659 8.106386 9.918051 8.081857 5.697038 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953017 2.522812 0.000000 44 H 4.472758 5.980393 4.525141 0.000000 45 H 4.562843 7.193157 6.080592 1.772827 0.000000 46 H 3.490850 6.395496 6.058332 4.762407 4.401567 47 H 4.892011 6.872572 5.984578 4.908075 4.821359 48 H 3.550089 5.131425 4.545186 4.413757 4.734834 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305668 0.0724291 0.0656208 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9869372162 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= -0.000015 -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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2797. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3159 1609. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1632. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 2811 2689. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 A.U. after 3 cycles NFock= 3 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 -0.000000031 0.000000033 -0.000000088 2 9 0.000000214 0.000000693 0.000000404 3 9 0.000000111 0.000000856 0.000000174 4 8 0.000000018 0.000000128 -0.000000081 5 7 0.000000142 0.000000035 0.000000503 6 7 0.000000233 -0.000000289 0.000000469 7 7 0.000000322 -0.000000030 0.000000795 8 7 -0.000000071 -0.000000156 -0.000000233 9 7 -0.000000380 -0.000001530 -0.000000744 10 6 0.000000294 -0.000000236 0.000000592 11 6 0.000000355 0.000000099 0.000000711 12 6 0.000000224 0.000000091 0.000000324 13 6 0.000000092 0.000000331 0.000000131 14 6 0.000000019 0.000000302 -0.000000054 15 6 -0.000000115 0.000000522 -0.000000255 16 6 -0.000000155 0.000000115 -0.000000176 17 6 -0.000000095 -0.000000243 -0.000000326 18 6 -0.000000196 -0.000000358 -0.000000119 19 6 -0.000000506 -0.000001225 -0.000000813 20 6 -0.000000201 -0.000000568 -0.000000401 21 6 -0.000000219 -0.000000805 -0.000000448 22 6 -0.000000177 -0.000001080 -0.000000540 23 6 -0.000000284 -0.000001088 -0.000000517 24 6 -0.000000339 -0.000000837 -0.000000521 25 6 -0.000000244 -0.000000605 -0.000000456 26 6 0.000000130 0.000000520 0.000000206 27 6 0.000000120 0.000000562 0.000000135 28 6 0.000000110 0.000000825 0.000000225 29 6 0.000000236 0.000001003 0.000000374 30 6 0.000000249 0.000000958 0.000000429 31 6 0.000000149 0.000000755 0.000000316 32 1 0.000000285 -0.000000436 0.000000651 33 1 0.000000365 0.000000330 0.000000781 34 1 -0.000000056 -0.000000060 -0.000000022 35 1 0.000000052 0.000000477 0.000000062 36 1 -0.000000128 -0.000000392 -0.000000301 37 1 -0.000000182 -0.000000796 -0.000000338 38 1 -0.000000286 -0.000001215 -0.000000528 39 1 -0.000000348 -0.000000843 -0.000000643 40 1 -0.000000240 -0.000000423 -0.000000476 41 1 0.000000029 0.000000432 0.000000050 42 1 0.000000249 0.000001188 0.000000438 43 1 0.000000290 0.000001111 0.000000539 44 1 0.000000224 0.000000223 0.000000461 45 1 0.000000121 -0.000000068 0.000000310 46 1 -0.000000151 0.000000416 -0.000000383 47 1 -0.000000159 0.000000558 -0.000000398 48 1 -0.000000067 0.000000720 -0.000000222 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001530 RMS 0.000000479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000141 RMS 0.000000032 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= 3.64D-12 DEPred=-4.22D-12 R=-8.63D-01 Trust test=-8.63D-01 RLast= 4.33D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00208 0.00314 0.00342 0.00420 0.00693 Eigenvalues --- 0.00849 0.00956 0.01331 0.01483 0.01655 Eigenvalues --- 0.01805 0.01915 0.02037 0.02072 0.02078 Eigenvalues --- 0.02139 0.02150 0.02169 0.02184 0.02194 Eigenvalues --- 0.02203 0.02211 0.02219 0.02236 0.02242 Eigenvalues --- 0.02261 0.02269 0.02286 0.02295 0.02405 Eigenvalues --- 0.02449 0.02500 0.03199 0.04546 0.04780 Eigenvalues --- 0.04888 0.05064 0.05448 0.05546 0.05598 Eigenvalues --- 0.05845 0.05929 0.06537 0.06701 0.07449 Eigenvalues --- 0.07472 0.08510 0.08659 0.09840 0.12720 Eigenvalues --- 0.14921 0.15364 0.15819 0.15903 0.15961 Eigenvalues --- 0.15993 0.16001 0.16002 0.16010 0.16019 Eigenvalues --- 0.16028 0.16098 0.16137 0.16943 0.18126 Eigenvalues --- 0.19091 0.19489 0.20764 0.21668 0.22109 Eigenvalues --- 0.22191 0.22859 0.23070 0.23505 0.23795 Eigenvalues --- 0.24234 0.24562 0.24804 0.24900 0.25010 Eigenvalues --- 0.25114 0.25378 0.25755 0.26233 0.26706 Eigenvalues --- 0.27493 0.28591 0.29548 0.29970 0.30756 Eigenvalues --- 0.32719 0.33564 0.34462 0.34500 0.34552 Eigenvalues --- 0.34685 0.34731 0.34786 0.35066 0.35349 Eigenvalues --- 0.35419 0.35446 0.35482 0.35496 0.35556 Eigenvalues --- 0.35679 0.35915 0.35996 0.36440 0.37006 Eigenvalues --- 0.39749 0.40964 0.41539 0.42242 0.42531 Eigenvalues --- 0.42975 0.44035 0.45490 0.45689 0.46795 Eigenvalues --- 0.46915 0.46964 0.47452 0.47718 0.47839 Eigenvalues --- 0.48076 0.48761 0.49269 0.51544 0.51823 Eigenvalues --- 0.52971 0.54203 0.54352 0.56791 0.59576 Eigenvalues --- 0.62415 0.68012 1.26607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 232 231 230 229 228 227 226 225 224 223 RFO step: Lambda=-2.36018341D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08477189D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001977 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 -0.00000 0.00000 0.00000 0.00000 3.27903 R2 3.23777 -0.00000 0.00000 -0.00000 -0.00000 3.23777 R3 2.55707 -0.00000 0.00000 0.00000 0.00000 2.55707 R4 2.53667 -0.00000 0.00000 0.00000 0.00000 2.53667 R5 2.64916 0.00000 0.00000 -0.00000 -0.00000 2.64916 R6 1.84578 0.00000 0.00000 0.00000 0.00000 1.84578 R7 2.54818 0.00000 0.00000 0.00000 0.00000 2.54818 R8 2.54156 -0.00000 0.00000 0.00000 0.00000 2.54156 R9 2.72919 -0.00000 0.00000 -0.00000 -0.00000 2.72919 R10 2.49586 0.00000 0.00000 -0.00000 -0.00000 2.49586 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49618 -0.00000 0.00000 -0.00000 -0.00000 2.49618 R13 2.46433 0.00000 0.00000 -0.00000 -0.00000 2.46433 R14 2.60306 0.00000 0.00000 0.00000 0.00000 2.60306 R15 2.19649 0.00000 0.00000 -0.00000 -0.00000 2.19649 R16 2.04433 0.00000 0.00000 0.00000 0.00000 2.04433 R17 2.04313 -0.00000 0.00000 0.00000 0.00000 2.04313 R18 2.93360 0.00000 0.00000 -0.00000 -0.00000 2.93360 R19 2.06229 0.00000 0.00000 0.00000 0.00000 2.06229 R20 2.06255 0.00000 0.00000 0.00000 0.00000 2.06255 R21 2.95554 0.00000 0.00000 0.00000 0.00000 2.95554 R22 2.87914 0.00000 0.00000 0.00000 0.00000 2.87914 R23 2.89676 -0.00000 0.00000 -0.00000 -0.00000 2.89676 R24 2.84058 0.00000 0.00000 -0.00000 -0.00000 2.84058 R25 2.06661 0.00000 0.00000 -0.00000 -0.00000 2.06661 R26 2.06442 0.00000 0.00000 -0.00000 -0.00000 2.06442 R27 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59095 -0.00000 0.00000 -0.00000 -0.00000 2.59094 R30 2.04201 -0.00000 0.00000 0.00000 0.00000 2.04201 R31 2.77577 -0.00000 0.00000 -0.00000 -0.00000 2.77577 R32 2.70034 -0.00000 0.00000 -0.00000 -0.00000 2.70034 R33 2.64985 -0.00000 0.00000 -0.00000 -0.00000 2.64985 R34 2.64868 -0.00000 0.00000 0.00000 0.00000 2.64868 R35 2.61651 -0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05052 0.00000 0.00000 0.00000 0.00000 2.05052 R37 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64725 -0.00000 0.00000 0.00000 0.00000 2.64725 R40 2.61851 -0.00000 0.00000 -0.00000 -0.00000 2.61851 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 2.63625 0.00000 0.00000 -0.00000 -0.00000 2.63625 R44 2.63798 0.00000 0.00000 0.00000 0.00000 2.63798 R45 2.61936 -0.00000 0.00000 0.00000 0.00000 2.61936 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61876 -0.00000 0.00000 -0.00000 -0.00000 2.61876 R48 2.62818 -0.00000 0.00000 0.00000 0.00000 2.62818 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61715 -0.00000 0.00000 -0.00000 -0.00000 2.61715 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56465 0.00000 0.00000 -0.00000 -0.00000 1.56465 A2 1.85758 0.00000 0.00000 0.00000 0.00000 1.85758 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.11036 0.00000 0.00000 0.00000 0.00000 2.11036 A5 2.25826 -0.00000 0.00000 -0.00000 -0.00000 2.25826 A6 1.78747 -0.00000 0.00000 -0.00000 -0.00000 1.78747 A7 1.78454 0.00000 0.00000 -0.00000 -0.00000 1.78454 A8 1.96018 0.00000 0.00000 -0.00000 -0.00000 1.96018 A9 2.01053 -0.00000 0.00000 0.00000 0.00000 2.01053 A10 2.12142 -0.00000 0.00000 -0.00000 -0.00000 2.12142 A11 2.15121 0.00000 0.00000 -0.00000 -0.00000 2.15121 A12 1.92827 0.00000 0.00000 0.00000 0.00000 1.92827 A13 2.14580 -0.00000 0.00000 -0.00000 -0.00000 2.14580 A14 2.20906 -0.00000 0.00000 -0.00000 -0.00000 2.20906 A15 1.96613 0.00000 0.00000 0.00000 0.00000 1.96613 A16 1.90001 -0.00000 0.00000 -0.00000 -0.00000 1.90001 A17 1.85811 -0.00000 0.00000 0.00000 0.00000 1.85811 A18 1.92877 -0.00000 0.00000 -0.00000 -0.00000 1.92877 A19 1.91261 -0.00000 0.00000 0.00000 0.00000 1.91261 A20 1.89580 0.00000 0.00000 -0.00000 -0.00000 1.89580 A21 1.91772 0.00000 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0.00000 0.00000 0.01441 D103 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D104 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D105 -0.01260 -0.00000 0.00000 -0.00000 -0.00000 -0.01260 D106 3.12607 -0.00000 0.00000 -0.00000 -0.00000 3.12606 D107 -3.13848 -0.00000 0.00000 0.00000 0.00000 -3.13848 D108 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D109 3.14106 -0.00000 0.00000 -0.00000 -0.00000 3.14106 D110 -0.00037 -0.00000 0.00000 -0.00000 -0.00000 -0.00037 D111 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D112 -3.14090 0.00000 0.00000 0.00000 0.00000 -3.14090 D113 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14117 D114 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D115 0.00026 -0.00000 0.00000 -0.00000 -0.00000 0.00026 D116 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D117 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D120 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D121 3.13842 -0.00000 0.00000 -0.00000 -0.00000 3.13842 D122 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D123 -0.00389 0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14058 0.00000 0.00000 0.00000 0.00000 3.14058 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 0.000020 0.000004 NO Predicted change in Energy=-9.002494D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963930 7.975233 6.692536 2 9 0 -2.001262 10.812192 2.800646 3 9 0 2.380796 9.369820 -0.041606 4 8 0 1.081695 8.427952 4.472777 5 7 0 1.113057 11.199950 5.092893 6 7 0 2.115477 10.927997 5.952823 7 7 0 2.702482 12.609300 4.559581 8 7 0 -0.488442 7.381183 6.490045 9 7 0 3.763520 4.213868 11.973991 10 6 0 3.041950 11.797872 5.593174 11 6 0 1.480417 12.199222 4.271091 12 6 0 -0.110830 10.433495 5.113690 13 6 0 -0.055746 9.193707 4.181044 14 6 0 -1.351871 8.340589 4.376919 15 6 0 -1.362347 7.116073 3.454836 16 6 0 -1.474215 7.892836 5.806627 17 6 0 -2.183560 7.277737 8.049042 18 6 0 -0.863940 7.032995 7.768802 19 6 0 2.979739 4.694534 11.262892 20 6 0 0.123597 6.439555 8.679947 21 6 0 -0.114763 6.363674 10.059696 22 6 0 0.815703 5.790186 10.909672 23 6 0 2.015252 5.284745 10.389202 24 6 0 2.268866 5.362410 9.013679 25 6 0 1.328753 5.935241 8.172197 26 6 0 0.065416 9.648017 2.731834 27 6 0 1.181930 9.294131 1.974006 28 6 0 1.294471 9.726228 0.661790 29 6 0 0.328222 10.510807 0.052518 30 6 0 -0.790360 10.871023 0.796340 31 6 0 -0.900855 10.438656 2.107410 32 1 0 3.995476 11.851798 6.101306 33 1 0 0.834175 12.593242 3.499038 34 1 0 0.907117 7.988417 5.327387 35 1 0 -2.211777 8.973378 4.140051 36 1 0 -2.733602 7.070142 8.955698 37 1 0 -1.028457 6.771498 10.479524 38 1 0 0.624299 5.738317 11.976026 39 1 0 3.197538 4.971581 8.611794 40 1 0 1.519887 5.989453 7.106322 41 1 0 1.956956 8.682334 2.418513 42 1 0 0.450740 10.829934 -0.976321 43 1 0 -1.578962 11.482784 0.372263 44 1 0 -0.940224 11.085491 4.834446 45 1 0 -0.254947 10.108834 6.145724 46 1 0 -0.479317 6.499203 3.636939 47 1 0 -2.254897 6.511464 3.634821 48 1 0 -1.362587 7.423912 2.406342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911403 0.000000 3 F 8.709744 5.418604 0.000000 4 O 4.636741 4.240901 4.791078 0.000000 5 N 5.438703 3.886353 5.596393 2.840686 0.000000 6 N 5.921686 5.186248 6.199314 3.083742 1.348438 7 N 7.624454 5.333728 5.636367 4.485327 2.190196 8 N 2.553808 5.260429 7.406056 2.762323 4.370334 9 N 9.343458 12.685458 13.148017 9.012154 10.157747 10 C 7.203594 5.848399 6.171167 4.056384 2.080486 11 C 6.592245 4.025935 5.235986 3.797648 1.344936 12 C 4.083624 3.011199 5.823803 2.419728 1.444225 13 C 4.031104 2.882711 4.878374 1.401878 2.494510 14 C 2.845049 3.002527 5.874988 2.437019 3.842451 15 C 3.712940 3.807555 5.596035 2.954754 5.048654 16 C 1.735187 4.223310 7.158521 2.932265 4.259155 17 C 1.713355 6.330187 9.522014 4.977405 5.915257 18 C 2.540889 6.344951 8.774482 4.073719 5.332216 19 C 8.184030 11.569171 12.247804 7.977885 9.158266 20 C 3.980067 7.628969 9.473483 4.750995 6.042132 21 C 4.696024 8.720207 10.830560 6.075066 7.040330 22 C 6.069950 9.945458 11.627286 6.961478 7.949144 23 C 6.759905 10.211329 11.208176 6.764272 7.990901 24 C 6.292590 9.302467 9.903032 5.605953 7.126383 25 C 4.977759 7.982933 8.964914 4.467702 6.102934 26 C 5.259497 2.373014 3.623582 2.356324 3.013412 27 C 6.418113 3.622230 2.346423 2.646539 3.655728 28 C 7.587480 4.076257 1.342347 4.031676 4.673268 29 C 7.833086 3.615181 2.350270 4.944157 5.147452 30 C 6.919186 2.342432 3.607214 4.794723 4.710791 31 C 5.598939 1.353145 4.065700 3.683530 3.680831 32 H 7.988156 6.923583 6.819294 4.781730 3.122521 33 H 6.778646 3.420467 5.031764 4.284749 2.135278 34 H 4.104730 4.776693 5.736383 0.976743 3.226662 35 H 2.842043 2.284635 6.223757 3.354869 4.113399 36 H 2.448294 7.240437 10.601748 6.041252 6.839106 37 H 4.419990 8.731479 11.360830 6.578571 7.294729 38 H 6.767160 10.808579 12.676615 7.983865 8.800332 39 H 7.118227 9.742161 9.741299 5.792647 7.451195 40 H 4.921296 7.361803 7.953673 3.615778 5.600776 41 H 6.556095 4.511077 2.589298 2.247397 3.768669 42 H 8.866829 4.503122 2.594367 5.988346 6.116447 43 H 7.359817 2.554423 4.507282 5.764140 5.441628 44 H 4.149890 2.310159 6.143988 3.358791 2.072646 45 H 3.491396 3.838473 6.765821 2.722265 2.042162 46 H 4.205786 4.649471 5.472877 2.618293 5.172280 47 H 3.463376 4.388216 6.570842 3.938012 5.954074 48 H 4.608657 3.470421 4.877697 3.354514 5.254031 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432707 6.421985 0.000000 9 N 9.167881 11.250891 7.627892 0.000000 10 C 1.320751 1.357191 5.724962 9.937435 0.000000 11 C 2.201712 1.320922 5.658061 11.327537 2.085035 12 C 2.430046 3.599429 3.369503 10.037832 3.468639 13 C 3.295629 4.406517 2.967146 10.005779 4.286200 14 C 4.604417 5.890079 2.476140 10.045524 5.721690 15 C 5.732885 6.922344 3.169619 10.357283 6.774184 16 C 4.703133 6.422223 1.304069 8.888478 5.974162 17 C 6.016665 8.029652 2.305341 7.756306 7.332726 18 C 5.229316 7.356197 1.377481 6.858898 6.534018 19 C 8.234066 10.375682 6.482780 1.162331 9.088839 20 C 5.617019 7.854541 2.461083 5.390125 6.837874 21 C 6.532490 8.786124 3.730599 4.829831 7.710069 22 C 7.256505 9.507044 4.874953 3.508159 8.325480 23 C 7.178983 9.386473 5.085958 2.591288 8.153332 24 C 6.353591 8.517301 4.248166 3.509500 7.328894 25 C 5.520161 7.712405 2.867505 4.831651 6.629997 26 C 4.026894 4.366232 4.423736 11.341227 4.654987 27 C 4.401365 4.470752 5.181132 11.509709 4.777737 28 C 5.487561 5.048502 6.530434 12.823736 5.627072 29 C 6.179153 5.509483 7.204390 13.913096 6.302359 30 C 5.919160 5.420658 6.684939 13.783883 6.209289 31 C 4.911712 4.869176 5.359637 12.563988 5.435415 32 H 2.099964 2.150013 6.343740 9.637438 1.081812 33 H 3.230455 2.148390 6.153129 12.272726 3.145201 34 H 3.239203 5.016515 1.915226 8.159878 4.374940 35 H 5.082500 6.127469 3.320758 10.942016 6.139298 36 H 6.885773 8.919592 3.349169 7.712393 8.186269 37 H 6.903031 9.112934 4.071766 5.633644 8.106113 38 H 8.089213 10.321478 5.833797 3.489793 9.127105 39 H 6.612100 8.660269 4.888195 3.492683 7.465556 40 H 5.106320 7.190744 2.519940 5.646308 6.192255 41 H 4.190403 4.534429 4.924463 10.702244 4.578456 42 H 7.126991 6.235599 8.277836 14.915007 7.128081 43 H 6.715603 6.093721 7.445779 14.696236 6.979257 44 H 3.257742 3.958138 4.082525 10.968935 4.115929 45 H 2.515382 4.185040 2.759195 9.212351 3.745356 46 H 5.631207 6.950425 2.986334 9.629687 6.655981 47 H 6.631672 7.912926 3.468296 10.537649 7.735493 48 H 6.078904 6.931773 4.176433 11.319067 6.977635 11 12 13 14 15 11 C 0.000000 12 C 2.521871 0.000000 13 C 3.376540 1.552397 0.000000 14 C 4.787702 2.542295 1.564006 0.000000 15 C 5.880985 3.914509 2.559521 1.532902 0.000000 16 C 5.443591 2.965456 2.519293 1.503169 2.479273 17 C 7.205460 4.782396 4.812478 3.912269 4.669824 18 C 6.664825 4.379520 4.265426 3.667799 4.343456 19 C 10.365982 8.961025 8.922404 8.914773 9.256528 20 C 7.379210 5.359543 5.278034 4.930212 5.474257 21 C 8.372942 6.405188 6.524655 6.142685 6.763634 22 C 9.251396 7.484129 7.590640 7.340285 7.878861 23 C 9.248098 7.672084 7.623008 7.538119 7.927633 24 C 8.357977 6.825596 6.590676 6.593847 6.867443 25 C 7.380995 5.626825 5.335142 5.232168 5.557866 26 C 3.298513 2.514215 1.523577 2.534635 2.995326 27 C 3.715541 3.581479 2.532379 3.619859 3.661986 28 C 4.379193 4.721706 3.806811 4.767106 4.655394 29 C 4.687713 5.080768 4.350507 5.121816 5.094901 30 C 4.358261 4.392346 3.848281 4.420287 4.636207 31 C 3.667637 3.108357 2.562043 3.123455 3.614981 32 H 3.129842 4.455190 5.212030 6.625421 7.624773 33 H 1.081178 2.857385 3.579655 4.861536 5.901360 34 H 4.378962 2.657120 1.921961 2.475973 3.068860 35 H 4.904644 2.737497 2.167647 1.093602 2.154212 36 H 8.124713 5.740392 5.871776 4.948579 5.669385 37 H 8.619703 6.560826 6.817926 6.309392 7.041055 38 H 10.091692 8.347261 8.553591 8.271849 8.857520 39 H 8.604010 7.281108 6.931215 7.069759 7.210105 40 H 6.826516 5.136081 4.615963 4.607002 4.786428 41 H 4.003453 3.821817 2.723782 3.860114 3.813780 42 H 5.520010 6.128683 5.434352 6.172797 6.059308 43 H 5.007389 5.073219 4.697539 5.095315 5.349519 44 H 2.723466 1.091316 2.188169 2.813053 4.223481 45 H 3.300827 1.091453 2.176489 2.731044 4.174187 46 H 6.060769 4.218439 2.781334 2.167862 1.092443 47 H 6.834325 4.708121 3.511275 2.170684 1.092973 48 H 5.862043 4.237242 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735481 6.607680 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719644 3.026246 2.501490 3.716134 1.402242 22 C 5.975443 4.403589 3.772379 2.451177 2.423296 23 C 6.322856 5.203691 4.267625 1.428957 2.798838 24 C 5.540657 4.941973 3.762319 2.451604 2.423591 25 C 4.157490 3.762155 2.485095 3.717190 1.401621 26 C 3.860761 6.240899 5.750921 10.286361 6.758525 27 C 4.869057 7.231766 6.548129 10.520068 7.364667 28 C 6.123421 8.524277 7.900750 11.855017 8.744370 29 C 6.573608 8.983662 8.547366 12.904730 9.541986 30 C 5.868580 8.213063 7.959340 12.724440 9.089801 31 C 4.527047 6.851258 6.606909 11.483762 7.761479 32 H 6.758530 7.930712 7.043815 8.882574 7.136751 33 H 5.722539 7.619965 7.213240 11.281421 8.075557 34 H 2.430956 4.179086 3.163856 7.097580 3.775253 35 H 2.118737 4.261010 4.330079 9.797714 5.699552 36 H 3.489918 1.080586 2.214890 6.603706 2.938923 37 H 4.826185 2.738209 2.728271 4.581821 2.162382 38 H 6.863468 5.067060 4.646696 2.673227 3.406842 39 H 6.182876 5.881434 4.632026 2.674418 3.407154 40 H 3.778454 4.032855 2.685236 4.591847 2.151397 41 H 4.886262 7.128789 6.269240 9.755597 6.899045 42 H 7.638088 10.050613 9.624049 13.922547 10.612538 43 H 6.513910 8.773876 8.661448 13.618660 9.866635 44 H 3.379842 5.136001 5.003897 9.876000 6.124077 45 H 2.551911 3.918836 3.530728 8.121776 4.475399 46 H 2.763979 4.793456 4.183918 8.566041 5.079271 47 H 2.689683 4.480805 4.392785 9.428156 5.578145 48 H 3.434282 5.703984 5.399764 10.234441 6.521950 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426822 1.400862 0.000000 25 C 2.414528 2.788912 2.410298 1.385654 0.000000 26 C 8.032244 9.073193 9.026366 7.917272 6.706585 27 C 8.697550 9.605097 9.358693 8.136145 7.051332 28 C 10.080344 10.988208 10.717688 9.473457 8.413024 29 C 10.841520 11.849037 11.704906 10.515440 9.373689 30 C 10.323875 11.431265 11.449933 10.355111 9.124464 31 C 8.970077 10.101221 10.181088 9.138487 7.876138 32 H 7.917223 8.365074 8.089099 7.319512 6.812170 33 H 9.096716 10.059792 10.113528 9.206222 8.149356 34 H 5.106738 6.000206 5.844636 4.726417 3.533589 35 H 6.800751 8.070075 8.397956 7.541054 6.166346 36 H 2.928520 4.248985 5.272020 5.286246 4.290059 37 H 1.085087 2.132821 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158353 3.409018 3.873519 39 H 3.873716 3.409324 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394010 2.142933 1.084233 41 H 8.249599 9.042497 8.664807 7.390223 6.406718 42 H 11.918932 12.915459 12.742525 11.532541 10.412700 43 H 11.054209 12.213807 12.315565 11.266713 10.003450 44 H 7.090852 8.248145 8.557968 7.779325 6.543235 45 H 5.418953 6.518605 6.814158 6.092892 4.902406 46 H 6.434523 7.421080 7.300058 6.144440 4.914849 47 H 6.773555 7.929205 8.084595 7.121577 5.810539 48 H 7.826558 8.928641 8.928152 7.816274 6.534871 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395957 2.380279 2.723385 2.395500 1.384939 32 H 5.626310 5.611801 6.434424 7.199642 7.211713 33 H 3.139100 3.651135 4.059756 4.058451 3.593012 34 H 3.193686 3.609097 4.993778 5.875527 5.632161 35 H 2.761126 4.038797 4.995883 5.052050 4.099010 36 H 7.294959 8.307921 9.595263 10.023949 9.208583 37 H 8.336524 9.142939 10.512579 11.159994 10.517930 38 H 10.052522 10.629919 12.015177 12.846570 12.382702 39 H 8.139605 8.173576 9.456790 10.591374 10.572987 40 H 5.885297 6.113574 7.452938 8.462792 8.305590 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411440 3.870182 3.380227 2.164331 1.084430 44 H 2.738362 3.986807 4.924684 4.980568 4.046574 45 H 3.459716 4.486824 5.711446 6.134234 5.429872 46 H 3.321291 3.651947 4.734081 5.439959 5.222888 47 H 4.004647 4.723698 5.636632 5.958199 5.404405 48 H 2.663040 3.187351 3.924802 4.234176 3.847353 31 32 33 34 35 31 C 0.000000 32 H 6.474738 0.000000 33 H 3.096643 4.161173 0.000000 34 H 4.431782 5.006258 4.955058 0.000000 35 H 2.827929 7.117711 4.774111 3.479571 0.000000 36 H 7.848879 8.734545 8.544519 5.221370 5.204331 37 H 9.140932 8.379627 9.278432 5.636653 6.814502 38 H 11.036705 9.124243 10.903824 7.024766 8.939320 39 H 9.433596 7.367268 9.477103 5.013447 8.079081 40 H 7.116496 6.442491 7.555973 2.745169 5.623867 41 H 3.368759 5.269158 4.209914 3.169421 4.519594 42 H 3.389588 7.981363 4.825465 6.929591 6.059130 43 H 2.135596 8.002029 4.102813 6.553202 4.570974 44 H 2.802975 5.152989 2.684236 3.639716 2.561260 45 H 4.102921 4.594125 3.789910 2.552692 3.023436 46 H 4.246933 7.399132 6.235511 2.645293 3.062039 47 H 4.425975 8.583116 6.822671 3.878725 2.513591 48 H 3.064513 7.871962 5.722039 3.742022 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306243 0.000000 38 H 4.708678 2.457353 0.000000 39 H 6.300845 4.958543 4.304358 0.000000 40 H 4.762379 4.299319 4.957738 2.473261 0.000000 41 H 8.205808 8.805901 10.089066 7.325671 5.423854 42 H 11.086978 12.243175 13.918261 11.567072 9.481690 43 H 9.720080 11.164946 13.133948 11.536923 9.226435 44 H 6.026935 7.105296 9.057713 8.292727 6.097801 45 H 4.824244 5.524306 7.339408 6.662771 4.587165 46 H 5.804910 6.869984 8.446141 6.371976 4.036494 47 H 5.371500 6.958573 8.857948 7.541256 5.154882 48 H 6.700665 8.106391 9.918055 8.081850 5.697029 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953017 2.522813 0.000000 44 H 4.472757 5.980393 4.525142 0.000000 45 H 4.562841 7.193157 6.080593 1.772827 0.000000 46 H 3.490852 6.395499 6.058334 4.762405 4.401566 47 H 4.892012 6.872575 5.984580 4.908074 4.821360 48 H 3.550090 5.131428 4.545189 4.413757 4.734835 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305668 0.0724292 0.0656209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9871229483 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= 0.000023 0.000004 -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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2748. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 2856 2396. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2748. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3112 1481. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 A.U. after 4 cycles NFock= 4 Conv=0.24D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000000098 -0.000000232 2 9 0.000000237 0.000000690 0.000000422 3 9 0.000000114 0.000000842 0.000000177 4 8 0.000000001 0.000000144 0.000000067 5 7 0.000000433 0.000000015 0.000000437 6 7 0.000000103 -0.000000232 0.000000465 7 7 0.000000360 -0.000000033 0.000000743 8 7 -0.000000093 -0.000000132 -0.000000129 9 7 -0.000000414 -0.000001514 -0.000000766 10 6 0.000000298 -0.000000253 0.000000683 11 6 0.000000280 0.000000150 0.000000682 12 6 0.000000010 0.000000137 0.000000400 13 6 0.000000019 0.000000166 0.000000085 14 6 -0.000000011 0.000000410 -0.000000049 15 6 -0.000000082 0.000000506 -0.000000305 16 6 -0.000000098 0.000000111 -0.000000088 17 6 -0.000000106 -0.000000330 -0.000000144 18 6 -0.000000079 -0.000000273 -0.000000476 19 6 -0.000000348 -0.000001318 -0.000000656 20 6 -0.000000192 -0.000000601 -0.000000416 21 6 -0.000000210 -0.000000830 -0.000000330 22 6 -0.000000371 -0.000001029 -0.000000475 23 6 -0.000000284 -0.000001069 -0.000000672 24 6 -0.000000256 -0.000000831 -0.000000566 25 6 -0.000000268 -0.000000572 -0.000000481 26 6 0.000000073 0.000000546 0.000000233 27 6 0.000000076 0.000000598 0.000000153 28 6 0.000000190 0.000000790 0.000000239 29 6 0.000000178 0.000001016 0.000000371 30 6 0.000000231 0.000000979 0.000000403 31 6 0.000000223 0.000000697 0.000000403 32 1 0.000000293 -0.000000434 0.000000652 33 1 0.000000384 0.000000290 0.000000764 34 1 -0.000000042 -0.000000008 -0.000000155 35 1 0.000000036 0.000000441 0.000000068 36 1 -0.000000191 -0.000000376 -0.000000295 37 1 -0.000000202 -0.000000834 -0.000000336 38 1 -0.000000297 -0.000001248 -0.000000514 39 1 -0.000000327 -0.000000822 -0.000000654 40 1 -0.000000220 -0.000000400 -0.000000452 41 1 0.000000047 0.000000418 0.000000026 42 1 0.000000242 0.000001190 0.000000424 43 1 0.000000301 0.000001108 0.000000533 44 1 0.000000223 0.000000230 0.000000489 45 1 0.000000170 -0.000000116 0.000000253 46 1 -0.000000173 0.000000397 -0.000000384 47 1 -0.000000159 0.000000571 -0.000000387 48 1 -0.000000074 0.000000715 -0.000000209 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001514 RMS 0.000000479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000110 RMS 0.000000028 Search for a local minimum. Step number 233 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 233 DE= -4.46D-11 DEPred=-9.00D-12 R= 4.95D+00 Trust test= 4.95D+00 RLast= 6.50D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00208 0.00314 0.00342 0.00420 0.00693 Eigenvalues --- 0.00849 0.00956 0.01331 0.01483 0.01655 Eigenvalues --- 0.01805 0.01915 0.02037 0.02072 0.02078 Eigenvalues --- 0.02139 0.02150 0.02169 0.02184 0.02194 Eigenvalues --- 0.02203 0.02211 0.02219 0.02236 0.02242 Eigenvalues --- 0.02261 0.02269 0.02286 0.02295 0.02405 Eigenvalues --- 0.02449 0.02500 0.03199 0.04546 0.04780 Eigenvalues --- 0.04888 0.05064 0.05448 0.05546 0.05598 Eigenvalues --- 0.05845 0.05929 0.06537 0.06701 0.07449 Eigenvalues --- 0.07472 0.08510 0.08659 0.09840 0.12720 Eigenvalues --- 0.14921 0.15364 0.15819 0.15903 0.15961 Eigenvalues --- 0.15993 0.16001 0.16002 0.16010 0.16019 Eigenvalues --- 0.16028 0.16098 0.16137 0.16943 0.18126 Eigenvalues --- 0.19091 0.19489 0.20764 0.21668 0.22109 Eigenvalues --- 0.22191 0.22859 0.23070 0.23505 0.23795 Eigenvalues --- 0.24234 0.24562 0.24804 0.24900 0.25010 Eigenvalues --- 0.25114 0.25378 0.25755 0.26233 0.26706 Eigenvalues --- 0.27493 0.28591 0.29548 0.29970 0.30756 Eigenvalues --- 0.32719 0.33564 0.34462 0.34500 0.34552 Eigenvalues --- 0.34685 0.34731 0.34786 0.35066 0.35349 Eigenvalues --- 0.35419 0.35446 0.35482 0.35496 0.35556 Eigenvalues --- 0.35679 0.35915 0.35996 0.36440 0.37006 Eigenvalues --- 0.39749 0.40964 0.41539 0.42242 0.42531 Eigenvalues --- 0.42975 0.44035 0.45490 0.45689 0.46795 Eigenvalues --- 0.46915 0.46964 0.47452 0.47718 0.47839 Eigenvalues --- 0.48076 0.48761 0.49269 0.51544 0.51823 Eigenvalues --- 0.52971 0.54203 0.54352 0.56791 0.59576 Eigenvalues --- 0.62415 0.68012 1.26607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 233 232 231 230 229 228 227 226 225 224 RFO step: Lambda=-1.54666885D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08477193D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001494 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 -0.00000 0.00000 -0.00000 -0.00000 3.27903 R2 3.23777 0.00000 0.00000 0.00000 0.00000 3.23777 R3 2.55707 -0.00000 0.00000 -0.00000 -0.00000 2.55707 R4 2.53667 -0.00000 0.00000 -0.00000 -0.00000 2.53667 R5 2.64916 -0.00000 0.00000 0.00000 0.00000 2.64916 R6 1.84578 -0.00000 0.00000 -0.00000 -0.00000 1.84578 R7 2.54818 -0.00000 0.00000 -0.00000 -0.00000 2.54818 R8 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R9 2.72919 0.00000 0.00000 0.00000 0.00000 2.72919 R10 2.49586 0.00000 0.00000 0.00000 0.00000 2.49586 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49618 0.00000 0.00000 0.00000 0.00000 2.49618 R13 2.46433 0.00000 0.00000 0.00000 0.00000 2.46433 R14 2.60306 -0.00000 0.00000 -0.00000 -0.00000 2.60306 R15 2.19649 0.00000 0.00000 0.00000 0.00000 2.19649 R16 2.04433 0.00000 0.00000 0.00000 0.00000 2.04433 R17 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R18 2.93360 0.00000 0.00000 0.00000 0.00000 2.93360 R19 2.06229 -0.00000 0.00000 -0.00000 -0.00000 2.06229 R20 2.06255 -0.00000 0.00000 -0.00000 -0.00000 2.06255 R21 2.95554 -0.00000 0.00000 -0.00000 -0.00000 2.95554 R22 2.87914 -0.00000 0.00000 -0.00000 -0.00000 2.87914 R23 2.89676 0.00000 0.00000 0.00000 0.00000 2.89676 R24 2.84058 -0.00000 0.00000 0.00000 0.00000 2.84058 R25 2.06661 -0.00000 0.00000 0.00000 0.00000 2.06661 R26 2.06442 -0.00000 0.00000 0.00000 0.00000 2.06442 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06500 -0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59094 0.00000 0.00000 0.00000 0.00000 2.59095 R30 2.04201 0.00000 0.00000 -0.00000 -0.00000 2.04201 R31 2.77577 0.00000 0.00000 0.00000 0.00000 2.77577 R32 2.70034 0.00000 0.00000 -0.00000 -0.00000 2.70034 R33 2.64985 0.00000 0.00000 0.00000 0.00000 2.64985 R34 2.64868 -0.00000 0.00000 -0.00000 -0.00000 2.64868 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05052 0.00000 0.00000 -0.00000 -0.00000 2.05052 R37 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R38 2.04967 0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64725 0.00000 0.00000 -0.00000 -0.00000 2.64725 R40 2.61851 0.00000 0.00000 0.00000 0.00000 2.61851 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 2.63625 0.00000 0.00000 0.00000 0.00000 2.63625 R44 2.63798 -0.00000 0.00000 -0.00000 -0.00000 2.63798 R45 2.61936 -0.00000 0.00000 -0.00000 -0.00000 2.61936 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61876 0.00000 0.00000 0.00000 0.00000 2.61876 R48 2.62818 -0.00000 0.00000 -0.00000 -0.00000 2.62818 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61715 0.00000 0.00000 0.00000 0.00000 2.61715 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56465 -0.00000 0.00000 0.00000 0.00000 1.56465 A2 1.85758 -0.00000 0.00000 -0.00000 -0.00000 1.85758 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.11036 -0.00000 0.00000 -0.00000 -0.00000 2.11036 A5 2.25826 0.00000 0.00000 0.00000 0.00000 2.25826 A6 1.78747 0.00000 0.00000 0.00000 0.00000 1.78747 A7 1.78454 -0.00000 0.00000 0.00000 0.00000 1.78454 A8 1.96018 -0.00000 0.00000 0.00000 0.00000 1.96018 A9 2.01053 -0.00000 0.00000 -0.00000 -0.00000 2.01053 A10 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A11 2.15121 0.00000 0.00000 0.00000 0.00000 2.15121 A12 1.92827 -0.00000 0.00000 -0.00000 -0.00000 1.92827 A13 2.14580 -0.00000 0.00000 0.00000 0.00000 2.14580 A14 2.20906 0.00000 0.00000 0.00000 0.00000 2.20906 A15 1.96613 -0.00000 0.00000 -0.00000 -0.00000 1.96613 A16 1.90001 0.00000 0.00000 0.00000 0.00000 1.90001 A17 1.85811 0.00000 0.00000 -0.00000 -0.00000 1.85811 A18 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A19 1.91261 0.00000 0.00000 -0.00000 -0.00000 1.91261 A20 1.89580 0.00000 0.00000 0.00000 0.00000 1.89580 A21 1.91772 -0.00000 0.00000 -0.00000 -0.00000 1.91772 A22 1.92664 -0.00000 0.00000 0.00000 0.00000 1.92664 A23 1.87161 0.00000 0.00000 0.00000 0.00000 1.87161 A24 1.90814 0.00000 0.00000 0.00000 0.00000 1.90814 A25 1.91361 -0.00000 0.00000 0.00000 0.00000 1.91361 A26 1.92589 -0.00000 0.00000 -0.00000 -0.00000 1.92589 A27 1.94557 -0.00000 0.00000 0.00000 0.00000 1.94557 A28 1.92735 0.00000 0.00000 0.00000 0.00000 1.92735 A29 1.88481 0.00000 0.00000 0.00000 0.00000 1.88481 A30 1.91094 -0.00000 0.00000 -0.00000 -0.00000 1.91094 A31 1.90346 -0.00000 0.00000 -0.00000 -0.00000 1.90346 A32 1.89059 0.00000 0.00000 -0.00000 -0.00000 1.89059 A33 1.92333 0.00000 0.00000 0.00000 0.00000 1.92333 A34 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A35 1.93064 -0.00000 0.00000 0.00000 0.00000 1.93064 A36 1.89681 -0.00000 0.00000 -0.00000 -0.00000 1.89681 A37 1.89567 -0.00000 0.00000 0.00000 0.00000 1.89567 A38 1.88984 0.00000 0.00000 -0.00000 -0.00000 1.88984 A39 1.98237 0.00000 0.00000 0.00000 0.00000 1.98237 A40 2.14282 -0.00000 0.00000 -0.00000 -0.00000 2.14282 A41 2.15772 0.00000 0.00000 0.00000 0.00000 2.15772 A42 1.92753 -0.00000 0.00000 -0.00000 -0.00000 1.92753 A43 2.10675 -0.00000 0.00000 -0.00000 -0.00000 2.10674 A44 2.24865 0.00000 0.00000 0.00000 0.00000 2.24865 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08828 0.00000 0.00000 0.00000 0.00000 2.08828 A47 2.20485 -0.00000 0.00000 -0.00000 -0.00000 2.20485 A48 2.11523 0.00000 0.00000 0.00000 0.00000 2.11523 A49 2.09293 -0.00000 0.00000 0.00000 0.00000 2.09293 A50 2.07503 0.00000 0.00000 -0.00000 -0.00000 2.07503 A51 2.10856 -0.00000 0.00000 0.00000 0.00000 2.10856 A52 2.09844 0.00000 0.00000 0.00000 0.00000 2.09844 A53 2.07604 0.00000 0.00000 -0.00000 -0.00000 2.07604 A54 2.09029 -0.00000 0.00000 0.00000 0.00000 2.09029 A55 2.09989 0.00000 0.00000 -0.00000 -0.00000 2.09989 A56 2.09297 0.00000 0.00000 -0.00000 -0.00000 2.09297 A57 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09377 A58 2.09562 0.00000 0.00000 0.00000 0.00000 2.09562 A59 2.09378 0.00000 0.00000 -0.00000 -0.00000 2.09378 A60 2.09023 -0.00000 0.00000 -0.00000 -0.00000 2.09023 A61 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A62 2.09994 -0.00000 0.00000 -0.00000 -0.00000 2.09994 A63 2.10844 0.00000 0.00000 0.00000 0.00000 2.10844 A64 2.08255 -0.00000 0.00000 0.00000 0.00000 2.08255 A65 2.09216 -0.00000 0.00000 -0.00000 -0.00000 2.09216 A66 2.09985 0.00000 0.00000 0.00000 0.00000 2.09985 A67 2.14042 -0.00000 0.00000 -0.00000 -0.00000 2.14042 A68 2.04281 0.00000 0.00000 0.00000 0.00000 2.04281 A69 2.09460 0.00000 0.00000 0.00000 0.00000 2.09460 A70 2.08652 0.00000 0.00000 0.00000 0.00000 2.08652 A71 2.10207 -0.00000 0.00000 -0.00000 -0.00000 2.10207 A72 2.07032 0.00000 0.00000 -0.00000 -0.00000 2.07032 A73 2.07625 0.00000 0.00000 0.00000 0.00000 2.07626 A74 2.13661 -0.00000 0.00000 -0.00000 -0.00000 2.13661 A75 2.06268 0.00000 0.00000 0.00000 0.00000 2.06268 A76 2.10028 0.00000 0.00000 0.00000 0.00000 2.10028 A77 2.12022 -0.00000 0.00000 -0.00000 -0.00000 2.12022 A78 2.08244 -0.00000 0.00000 -0.00000 -0.00000 2.08244 A79 2.11981 -0.00000 0.00000 -0.00000 -0.00000 2.11981 A80 2.08094 0.00000 0.00000 0.00000 0.00000 2.08094 A81 2.08299 -0.00000 0.00000 -0.00000 -0.00000 2.08299 A82 2.05295 0.00000 0.00000 0.00000 0.00000 2.05295 A83 2.14724 0.00000 0.00000 0.00000 0.00000 2.14724 A84 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 A85 3.14243 0.00000 0.00000 0.00000 0.00000 3.14243 D1 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D2 3.11764 -0.00000 0.00000 -0.00000 -0.00000 3.11764 D3 0.00680 0.00000 0.00000 0.00000 0.00000 0.00680 D4 -3.11241 0.00000 0.00000 -0.00000 -0.00000 -3.11241 D5 1.26821 0.00000 0.00000 0.00000 0.00000 1.26821 D6 -0.83759 -0.00000 0.00000 0.00000 0.00000 -0.83759 D7 -2.93622 0.00000 0.00000 0.00000 0.00000 -2.93621 D8 0.00279 -0.00000 0.00000 -0.00000 -0.00000 0.00279 D9 3.11013 0.00000 0.00000 0.00000 0.00000 3.11014 D10 -0.00386 0.00000 0.00000 0.00000 0.00000 -0.00386 D11 -3.13549 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-0.00000 0.00106 D121 3.13842 -0.00000 0.00000 0.00000 0.00000 3.13842 D122 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D123 -0.00389 -0.00000 0.00000 0.00000 0.00000 -0.00389 D124 3.14058 -0.00000 0.00000 -0.00000 -0.00000 3.14058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000089 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-5.539426D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963929 7.975235 6.692538 2 9 0 -2.001261 10.812195 2.800646 3 9 0 2.380789 9.369810 -0.041611 4 8 0 1.081695 8.427956 4.472777 5 7 0 1.113062 11.199952 5.092889 6 7 0 2.115475 10.928005 5.952829 7 7 0 2.702494 12.609292 4.559574 8 7 0 -0.488441 7.381189 6.490048 9 7 0 3.763519 4.213864 11.973992 10 6 0 3.041953 11.797874 5.593178 11 6 0 1.480430 12.199214 4.271080 12 6 0 -0.110828 10.433500 5.113687 13 6 0 -0.055747 9.193710 4.181044 14 6 0 -1.351871 8.340594 4.376922 15 6 0 -1.362351 7.116077 3.454841 16 6 0 -1.474213 7.892842 5.806631 17 6 0 -2.183560 7.277738 8.049044 18 6 0 -0.863940 7.032998 7.768804 19 6 0 2.979739 4.694531 11.262892 20 6 0 0.123598 6.439555 8.679949 21 6 0 -0.114774 6.363649 10.059695 22 6 0 0.815692 5.790160 10.909670 23 6 0 2.015252 5.284743 10.389202 24 6 0 2.268878 5.362434 9.013683 25 6 0 1.328764 5.935265 8.172202 26 6 0 0.065414 9.648017 2.731833 27 6 0 1.181926 9.294128 1.974003 28 6 0 1.294465 9.726221 0.661787 29 6 0 0.328217 10.510800 0.052515 30 6 0 -0.790363 10.871020 0.796338 31 6 0 -0.900856 10.438656 2.107409 32 1 0 3.995475 11.851802 6.101315 33 1 0 0.834195 12.593228 3.499018 34 1 0 0.907117 7.988421 5.327388 35 1 0 -2.211777 8.973383 4.140055 36 1 0 -2.733603 7.070142 8.955699 37 1 0 -1.028478 6.771452 10.479521 38 1 0 0.624278 5.738271 11.976021 39 1 0 3.197558 4.971624 8.611800 40 1 0 1.519908 5.989497 7.106330 41 1 0 1.956952 8.682329 2.418510 42 1 0 0.450734 10.829926 -0.976325 43 1 0 -1.578965 11.482782 0.372261 44 1 0 -0.940221 11.085498 4.834443 45 1 0 -0.254944 10.108841 6.145722 46 1 0 -0.479322 6.499205 3.636942 47 1 0 -2.254902 6.511470 3.634827 48 1 0 -1.362592 7.423914 2.406345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911405 0.000000 3 F 8.709742 5.418604 0.000000 4 O 4.636741 4.240901 4.791079 0.000000 5 N 5.438707 3.886353 5.596395 2.840684 0.000000 6 N 5.921686 5.186250 6.199328 3.083747 1.348438 7 N 7.624459 5.333732 5.636368 4.485320 2.190196 8 N 2.553808 5.260429 7.406056 2.762323 4.370333 9 N 9.343459 12.685462 13.148020 9.012157 10.157752 10 C 7.203595 5.848402 6.171181 4.056385 2.080486 11 C 6.592252 4.025937 5.235979 3.797639 1.344936 12 C 4.083629 3.011197 5.823804 2.419728 1.444226 13 C 4.031105 2.882710 4.878374 1.401878 2.494510 14 C 2.845048 3.002527 5.874987 2.437019 3.842451 15 C 3.712936 3.807554 5.596033 2.954756 5.048654 16 C 1.735187 4.223310 7.158520 2.932265 4.259155 17 C 1.713355 6.330189 9.522013 4.977406 5.915263 18 C 2.540889 6.344953 8.774482 4.073720 5.332219 19 C 8.184030 11.569174 12.247806 7.977888 9.158271 20 C 3.980067 7.628971 9.473484 4.750998 6.042136 21 C 4.696024 8.720217 10.830568 6.075076 7.040353 22 C 6.069949 9.945467 11.627294 6.961487 7.949164 23 C 6.759906 10.211332 11.208178 6.764274 7.990906 24 C 6.292592 9.302463 9.903026 5.605948 7.126370 25 C 4.977761 7.982927 8.964908 4.467694 6.102919 26 C 5.259497 2.373014 3.623582 2.356324 3.013413 27 C 6.418112 3.622230 2.346423 2.646540 3.655729 28 C 7.587479 4.076257 1.342347 4.031676 4.673270 29 C 7.833086 3.615181 2.350270 4.944157 5.147454 30 C 6.919186 2.342432 3.607214 4.794723 4.710793 31 C 5.598939 1.353145 4.065700 3.683530 3.680832 32 H 7.988155 6.923586 6.819314 4.781734 3.122521 33 H 6.778656 3.420470 5.031743 4.284735 2.135278 34 H 4.104730 4.776692 5.736383 0.976743 3.226659 35 H 2.842042 2.284636 6.223756 3.354870 4.113399 36 H 2.448293 7.240439 10.601748 6.041253 6.839113 37 H 4.419989 8.731497 11.360844 6.578587 7.294766 38 H 6.767159 10.808593 12.676627 7.983878 8.800363 39 H 7.118228 9.742151 9.741287 5.792635 7.451169 40 H 4.921298 7.361791 7.953658 3.615759 5.600741 41 H 6.556094 4.511077 2.589298 2.247397 3.768670 42 H 8.866829 4.503122 2.594368 5.988346 6.116450 43 H 7.359818 2.554423 4.507282 5.764140 5.441629 44 H 4.149897 2.310158 6.143989 3.358791 2.072647 45 H 3.491401 3.838472 6.765822 2.722264 2.042161 46 H 4.205782 4.649471 5.472875 2.618296 5.172281 47 H 3.463369 4.388215 6.570839 3.938014 5.954073 48 H 4.608653 3.470421 4.877694 3.354516 5.254031 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432706 6.421982 0.000000 9 N 9.167886 11.250892 7.627893 0.000000 10 C 1.320751 1.357191 5.724959 9.937437 0.000000 11 C 2.201712 1.320922 5.658059 11.327540 2.085035 12 C 2.430045 3.599430 3.369505 10.037839 3.468639 13 C 3.295634 4.406515 2.967146 10.005783 4.286203 14 C 4.604418 5.890078 2.476140 10.045525 5.721691 15 C 5.732889 6.922342 3.169620 10.357284 6.774187 16 C 4.703132 6.422222 1.304069 8.888479 5.974161 17 C 6.016666 8.029657 2.305341 7.756307 7.332728 18 C 5.229317 7.356199 1.377481 6.858899 6.534018 19 C 8.234071 10.375682 6.482781 1.162331 9.088840 20 C 5.617022 7.854543 2.461083 5.390125 6.837875 21 C 6.532511 8.786147 3.730602 4.829831 7.710091 22 C 7.256525 9.507065 4.874955 3.508159 8.325500 23 C 7.178987 9.386474 5.085958 2.591288 8.153333 24 C 6.353576 8.517280 4.248165 3.509500 7.328873 25 C 5.520143 7.712383 2.867503 4.831652 6.629974 26 C 4.026902 4.366232 4.423737 11.341230 4.654994 27 C 4.401377 4.470752 5.181131 11.509712 4.777747 28 C 5.487574 5.048504 6.530433 12.823739 5.627084 29 C 6.179163 5.509487 7.204390 13.913099 6.302370 30 C 5.919167 5.420663 6.684939 13.783886 6.209298 31 C 4.911718 4.869179 5.359638 12.563992 5.435421 32 H 2.099964 2.150013 6.343737 9.637439 1.081812 33 H 3.230455 2.148390 6.153127 12.272728 3.145201 34 H 3.239206 5.016509 1.915226 8.159881 4.374940 35 H 5.082500 6.127470 3.320759 10.942018 6.139299 36 H 6.885775 8.919599 3.349169 7.712394 8.186272 37 H 6.903066 9.112974 4.071770 5.633644 8.106151 38 H 8.089243 10.321512 5.833800 3.489793 9.127137 39 H 6.612072 8.660231 4.888192 3.492684 7.465519 40 H 5.106282 7.190699 2.519935 5.646308 6.192212 41 H 4.190417 4.534427 4.924463 10.702247 4.578467 42 H 7.127002 6.235604 8.277836 14.915010 7.128093 43 H 6.715609 6.093727 7.445779 14.696240 6.979265 44 H 3.257740 3.958140 4.082528 10.968941 4.115929 45 H 2.515378 4.185040 2.759196 9.212357 3.745353 46 H 5.631214 6.950422 2.986335 9.629687 6.655984 47 H 6.631674 7.912924 3.468297 10.537649 7.735494 48 H 6.078910 6.931772 4.176433 11.319068 6.977639 11 12 13 14 15 11 C 0.000000 12 C 2.521871 0.000000 13 C 3.376536 1.552397 0.000000 14 C 4.787701 2.542295 1.564006 0.000000 15 C 5.880981 3.914509 2.559521 1.532902 0.000000 16 C 5.443590 2.965457 2.519293 1.503169 2.479273 17 C 7.205467 4.782402 4.812480 3.912269 4.669820 18 C 6.664828 4.379525 4.265428 3.667799 4.343455 19 C 10.365985 8.961032 8.922408 8.914775 9.256528 20 C 7.379213 5.359549 5.278037 4.930212 5.474256 21 C 8.372966 6.405208 6.524666 6.142689 6.763630 22 C 9.251417 7.484147 7.590650 7.340288 7.878858 23 C 9.248101 7.672091 7.623011 7.538121 7.927633 24 C 8.357960 6.825589 6.590672 6.593846 6.867446 25 C 7.380976 5.626815 5.335136 5.232166 5.557870 26 C 3.298509 2.514215 1.523577 2.534634 2.995325 27 C 3.715534 3.581480 2.532380 3.619858 3.661985 28 C 4.379187 4.721707 3.806811 4.767105 4.655392 29 C 4.687711 5.080768 4.350507 5.121815 5.094899 30 C 4.358260 4.392346 3.848281 4.420286 4.636206 31 C 3.667637 3.108357 2.562043 3.123455 3.614981 32 H 3.129842 4.455190 5.212034 6.625423 7.624777 33 H 1.081178 2.857385 3.579648 4.861532 5.901352 34 H 4.378955 2.657120 1.921960 2.475972 3.068861 35 H 4.904645 2.737496 2.167646 1.093602 2.154212 36 H 8.124722 5.740399 5.871779 4.948578 5.669381 37 H 8.619743 6.560857 6.817944 6.309398 7.041049 38 H 10.091725 8.347286 8.553605 8.271853 8.857515 39 H 8.603978 7.281092 6.931205 7.069757 7.210110 40 H 6.826477 5.136057 4.615947 4.606999 4.786436 41 H 4.003444 3.821818 2.723783 3.860113 3.813778 42 H 5.520008 6.128683 5.434352 6.172796 6.059305 43 H 5.007391 5.073218 4.697539 5.095315 5.349517 44 H 2.723471 1.091316 2.188170 2.813055 4.223482 45 H 3.300828 1.091452 2.176489 2.731043 4.174186 46 H 6.060764 4.218441 2.781335 2.167862 1.092443 47 H 6.834322 4.708121 3.511275 2.170683 1.092973 48 H 5.862039 4.237242 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735482 6.607681 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719646 3.026244 2.501491 3.716134 1.402242 22 C 5.975445 4.403587 3.772379 2.451177 2.423296 23 C 6.322857 5.203691 4.267626 1.428957 2.798839 24 C 5.540657 4.941975 3.762320 2.451604 2.423591 25 C 4.157489 3.762157 2.485095 3.717191 1.401621 26 C 3.860761 6.240901 5.750922 10.286364 6.758528 27 C 4.869057 7.231766 6.548129 10.520070 7.364669 28 C 6.123421 8.524277 7.900751 11.855020 8.744371 29 C 6.573608 8.983663 8.547367 12.904733 9.541987 30 C 5.868580 8.213064 7.959341 12.724443 9.089803 31 C 4.527047 6.851259 6.606911 11.483766 7.761481 32 H 6.758528 7.930712 7.043813 8.882574 7.136750 33 H 5.722539 7.619975 7.213245 11.281424 8.075561 34 H 2.430955 4.179087 3.163857 7.097583 3.775255 35 H 2.118737 4.261010 4.330079 9.797715 5.699552 36 H 3.489918 1.080586 2.214891 6.603708 2.938924 37 H 4.826189 2.738204 2.728272 4.581821 2.162382 38 H 6.863470 5.067057 4.646696 2.673227 3.406842 39 H 6.182875 5.881436 4.632027 2.674419 3.407154 40 H 3.778452 4.032859 2.685237 4.591847 2.151397 41 H 4.886261 7.128789 6.269240 9.755600 6.899046 42 H 7.638087 10.050613 9.624049 13.922550 10.612540 43 H 6.513910 8.773878 8.661449 13.618663 9.866638 44 H 3.379845 5.136009 5.003903 9.876006 6.124084 45 H 2.551912 3.918844 3.530734 8.121783 4.475406 46 H 2.763979 4.793452 4.183915 8.566041 5.079270 47 H 2.689683 4.480799 4.392782 9.428155 5.578143 48 H 3.434282 5.703981 5.399762 10.234442 6.521949 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426822 1.400862 0.000000 25 C 2.414528 2.788911 2.410298 1.385655 0.000000 26 C 8.032254 9.073202 9.026369 7.917267 6.706579 27 C 8.697560 9.605105 9.358695 8.136140 7.051325 28 C 10.080353 10.988216 10.717690 9.473452 8.413017 29 C 10.841529 11.849046 11.704908 10.515435 9.373683 30 C 10.323885 11.431274 11.449935 10.355107 9.124459 31 C 8.970087 10.101230 10.181091 9.138483 7.876132 32 H 7.917243 8.365094 8.089099 7.319489 6.812145 33 H 9.096740 10.059813 10.113530 9.206206 8.149338 34 H 5.106748 6.000215 5.844639 4.726412 3.533582 35 H 6.800755 8.070078 8.397957 7.541052 6.166344 36 H 2.928516 4.248983 5.272022 5.286250 4.290063 37 H 1.085087 2.132821 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158354 3.409018 3.873519 39 H 3.873716 3.409324 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394009 2.142933 1.084233 41 H 8.249608 9.042506 8.664810 7.390217 6.406711 42 H 11.918941 12.915468 12.742527 11.532536 10.412694 43 H 11.054219 12.213816 12.315568 11.266709 10.003445 44 H 7.090872 8.248164 8.557975 7.779320 6.543227 45 H 5.418975 6.518624 6.814165 6.092885 4.902396 46 H 6.434518 7.421076 7.300057 6.144444 4.914853 47 H 6.773546 7.929197 8.084594 7.121583 5.810546 48 H 7.826555 8.928639 8.928152 7.816277 6.534874 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395957 2.380279 2.723385 2.395500 1.384939 32 H 5.626319 5.611814 6.434440 7.199657 7.211724 33 H 3.139087 3.651117 4.059737 4.058437 3.593003 34 H 3.193686 3.609097 4.993778 5.875526 5.632160 35 H 2.761126 4.038797 4.995883 5.052050 4.099011 36 H 7.294960 8.307921 9.595263 10.023949 9.208584 37 H 8.336540 9.142955 10.512594 11.160010 10.517947 38 H 10.052535 10.629932 12.015190 12.846583 12.382716 39 H 8.139594 8.173564 9.456779 10.591363 10.572977 40 H 5.885282 6.113558 7.452923 8.462778 8.305577 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411440 3.870182 3.380227 2.164331 1.084430 44 H 2.738362 3.986807 4.924685 4.980568 4.046573 45 H 3.459715 4.486824 5.711446 6.134234 5.429871 46 H 3.321291 3.651946 4.734079 5.439958 5.222887 47 H 4.004646 4.723696 5.636630 5.958197 5.404403 48 H 2.663039 3.187349 3.924800 4.234173 3.847351 31 32 33 34 35 31 C 0.000000 32 H 6.474746 0.000000 33 H 3.096637 4.161173 0.000000 34 H 4.431781 5.006259 4.955048 0.000000 35 H 2.827930 7.117711 4.774112 3.479570 0.000000 36 H 7.848880 8.734545 8.544532 5.221371 5.204330 37 H 9.140948 8.379663 9.278473 5.636668 6.814509 38 H 11.036719 9.124276 10.903857 7.024778 8.939325 39 H 9.433586 7.367228 9.477071 5.013437 8.079077 40 H 7.116482 6.442446 7.555936 2.745149 5.623863 41 H 3.368759 5.269173 4.209895 3.169421 4.519594 42 H 3.389588 7.981380 4.825451 6.929591 6.059130 43 H 2.135596 8.002039 4.102809 6.553201 4.570974 44 H 2.802975 5.152988 2.684243 3.639716 2.561261 45 H 4.102920 4.594121 3.789914 2.552692 3.023435 46 H 4.246933 7.399138 6.235501 2.645295 3.062039 47 H 4.425973 8.583119 6.822664 3.878725 2.513590 48 H 3.064512 7.871968 5.722029 3.742023 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306231 0.000000 38 H 4.708673 2.457352 0.000000 39 H 6.300851 4.958543 4.304358 0.000000 40 H 4.762386 4.299319 4.957738 2.473261 0.000000 41 H 8.205808 8.805916 10.089079 7.325659 5.423837 42 H 11.086978 12.243190 13.918274 11.567061 9.481677 43 H 9.720082 11.164962 13.133962 11.536913 9.226423 44 H 6.026943 7.105328 9.057739 8.292713 6.097780 45 H 4.824252 5.524340 7.339435 6.662755 4.587141 46 H 5.804905 6.869976 8.446135 6.371983 4.036505 47 H 5.371494 6.958559 8.857936 7.541267 5.154898 48 H 6.700661 8.106387 9.918051 8.081854 5.697035 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953017 2.522812 0.000000 44 H 4.472758 5.980393 4.525141 0.000000 45 H 4.562842 7.193157 6.080592 1.772827 0.000000 46 H 3.490851 6.395497 6.058333 4.762407 4.401567 47 H 4.892011 6.872572 5.984578 4.908075 4.821359 48 H 3.550089 5.131425 4.545187 4.413757 4.734834 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305668 0.0724291 0.0656209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9869423181 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= -0.000019 -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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 34. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3145 1517. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 620. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3140 1503. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 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 -0.000000014 0.000000009 -0.000000032 2 9 0.000000201 0.000000697 0.000000409 3 9 0.000000097 0.000000859 0.000000185 4 8 0.000000044 0.000000138 -0.000000124 5 7 0.000000057 0.000000033 0.000000460 6 7 0.000000299 -0.000000303 0.000000532 7 7 0.000000282 -0.000000077 0.000000819 8 7 0.000000027 -0.000000187 -0.000000218 9 7 -0.000000435 -0.000001495 -0.000000793 10 6 0.000000301 -0.000000197 0.000000550 11 6 0.000000449 0.000000141 0.000000715 12 6 0.000000228 0.000000063 0.000000306 13 6 0.000000114 0.000000347 0.000000157 14 6 0.000000034 0.000000288 -0.000000085 15 6 -0.000000117 0.000000520 -0.000000255 16 6 -0.000000243 0.000000148 -0.000000214 17 6 -0.000000091 -0.000000233 -0.000000354 18 6 -0.000000284 -0.000000362 -0.000000046 19 6 -0.000000256 -0.000001379 -0.000000591 20 6 -0.000000209 -0.000000560 -0.000000390 21 6 -0.000000229 -0.000000794 -0.000000507 22 6 -0.000000318 -0.000001019 -0.000000501 23 6 -0.000000380 -0.000001031 -0.000000584 24 6 -0.000000313 -0.000000825 -0.000000679 25 6 -0.000000284 -0.000000584 -0.000000452 26 6 0.000000130 0.000000514 0.000000215 27 6 0.000000147 0.000000554 0.000000111 28 6 0.000000102 0.000000834 0.000000209 29 6 0.000000240 0.000000995 0.000000391 30 6 0.000000268 0.000000952 0.000000414 31 6 0.000000120 0.000000781 0.000000293 32 1 0.000000264 -0.000000442 0.000000645 33 1 0.000000352 0.000000328 0.000000774 34 1 -0.000000074 -0.000000073 0.000000010 35 1 0.000000043 0.000000487 0.000000064 36 1 -0.000000106 -0.000000384 -0.000000337 37 1 -0.000000162 -0.000000807 -0.000000334 38 1 -0.000000270 -0.000001230 -0.000000497 39 1 -0.000000312 -0.000000858 -0.000000629 40 1 -0.000000228 -0.000000426 -0.000000479 41 1 0.000000031 0.000000428 0.000000060 42 1 0.000000248 0.000001185 0.000000446 43 1 0.000000290 0.000001109 0.000000543 44 1 0.000000212 0.000000232 0.000000456 45 1 0.000000116 -0.000000076 0.000000336 46 1 -0.000000142 0.000000414 -0.000000379 47 1 -0.000000164 0.000000559 -0.000000394 48 1 -0.000000067 0.000000726 -0.000000223 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001495 RMS 0.000000480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000145 RMS 0.000000036 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= 4.64D-11 DEPred=-5.54D-12 R=-8.37D+00 Trust test=-8.37D+00 RLast= 5.09D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00208 0.00314 0.00342 0.00420 0.00693 Eigenvalues --- 0.00849 0.00956 0.01331 0.01483 0.01655 Eigenvalues --- 0.01805 0.01915 0.02037 0.02072 0.02078 Eigenvalues --- 0.02139 0.02150 0.02169 0.02184 0.02194 Eigenvalues --- 0.02203 0.02211 0.02219 0.02236 0.02242 Eigenvalues --- 0.02261 0.02269 0.02286 0.02295 0.02405 Eigenvalues --- 0.02449 0.02500 0.03199 0.04546 0.04780 Eigenvalues --- 0.04888 0.05064 0.05448 0.05546 0.05598 Eigenvalues --- 0.05845 0.05929 0.06537 0.06701 0.07449 Eigenvalues --- 0.07472 0.08510 0.08659 0.09840 0.12720 Eigenvalues --- 0.14921 0.15364 0.15819 0.15903 0.15961 Eigenvalues --- 0.15993 0.16001 0.16002 0.16010 0.16019 Eigenvalues --- 0.16028 0.16098 0.16137 0.16943 0.18126 Eigenvalues --- 0.19091 0.19489 0.20764 0.21668 0.22109 Eigenvalues --- 0.22191 0.22859 0.23070 0.23505 0.23795 Eigenvalues --- 0.24234 0.24562 0.24804 0.24900 0.25010 Eigenvalues --- 0.25114 0.25378 0.25755 0.26233 0.26706 Eigenvalues --- 0.27493 0.28591 0.29548 0.29970 0.30756 Eigenvalues --- 0.32719 0.33564 0.34462 0.34500 0.34552 Eigenvalues --- 0.34685 0.34731 0.34786 0.35066 0.35349 Eigenvalues --- 0.35419 0.35446 0.35482 0.35496 0.35556 Eigenvalues --- 0.35679 0.35915 0.35996 0.36440 0.37006 Eigenvalues --- 0.39749 0.40964 0.41539 0.42242 0.42531 Eigenvalues --- 0.42975 0.44035 0.45490 0.45689 0.46795 Eigenvalues --- 0.46915 0.46964 0.47452 0.47718 0.47839 Eigenvalues --- 0.48076 0.48761 0.49269 0.51544 0.51823 Eigenvalues --- 0.52971 0.54203 0.54352 0.56791 0.59576 Eigenvalues --- 0.62415 0.68012 1.26607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 234 233 232 231 230 229 228 227 226 225 RFO step: Lambda=-2.20328763D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08477190D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001766 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 -0.00000 0.00000 0.00000 0.00000 3.27903 R2 3.23777 -0.00000 0.00000 -0.00000 -0.00000 3.23777 R3 2.55707 0.00000 0.00000 0.00000 0.00000 2.55707 R4 2.53667 -0.00000 0.00000 0.00000 0.00000 2.53667 R5 2.64916 0.00000 0.00000 -0.00000 -0.00000 2.64916 R6 1.84578 0.00000 0.00000 0.00000 0.00000 1.84578 R7 2.54818 0.00000 0.00000 0.00000 0.00000 2.54818 R8 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R9 2.72919 -0.00000 0.00000 -0.00000 -0.00000 2.72919 R10 2.49586 0.00000 0.00000 -0.00000 -0.00000 2.49586 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49618 -0.00000 0.00000 -0.00000 -0.00000 2.49618 R13 2.46433 0.00000 0.00000 0.00000 0.00000 2.46433 R14 2.60306 0.00000 0.00000 0.00000 0.00000 2.60306 R15 2.19649 -0.00000 0.00000 -0.00000 -0.00000 2.19649 R16 2.04433 -0.00000 0.00000 -0.00000 -0.00000 2.04433 R17 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R18 2.93360 -0.00000 0.00000 -0.00000 -0.00000 2.93360 R19 2.06229 0.00000 0.00000 0.00000 0.00000 2.06229 R20 2.06255 0.00000 0.00000 0.00000 0.00000 2.06255 R21 2.95554 0.00000 0.00000 0.00000 0.00000 2.95554 R22 2.87914 0.00000 0.00000 0.00000 0.00000 2.87914 R23 2.89676 -0.00000 0.00000 -0.00000 -0.00000 2.89676 R24 2.84058 0.00000 0.00000 -0.00000 -0.00000 2.84058 R25 2.06661 0.00000 0.00000 0.00000 0.00000 2.06661 R26 2.06442 0.00000 0.00000 0.00000 0.00000 2.06442 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59095 -0.00000 0.00000 -0.00000 -0.00000 2.59094 R30 2.04201 -0.00000 0.00000 -0.00000 -0.00000 2.04201 R31 2.77577 -0.00000 0.00000 -0.00000 -0.00000 2.77577 R32 2.70034 0.00000 0.00000 0.00000 0.00000 2.70034 R33 2.64985 -0.00000 0.00000 -0.00000 -0.00000 2.64985 R34 2.64868 -0.00000 0.00000 0.00000 0.00000 2.64868 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05052 -0.00000 0.00000 0.00000 0.00000 2.05052 R37 2.64918 0.00000 0.00000 -0.00000 -0.00000 2.64918 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64725 0.00000 0.00000 0.00000 0.00000 2.64725 R40 2.61851 0.00000 0.00000 -0.00000 -0.00000 2.61851 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 2.63625 0.00000 0.00000 0.00000 0.00000 2.63625 R44 2.63798 0.00000 0.00000 0.00000 0.00000 2.63798 R45 2.61936 -0.00000 0.00000 0.00000 0.00000 2.61936 R46 2.04628 0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61876 -0.00000 0.00000 -0.00000 -0.00000 2.61876 R48 2.62818 -0.00000 0.00000 0.00000 0.00000 2.62818 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61715 -0.00000 0.00000 -0.00000 -0.00000 2.61715 R51 2.04927 -0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56465 0.00000 0.00000 0.00000 0.00000 1.56465 A2 1.85758 -0.00000 0.00000 0.00000 0.00000 1.85758 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.11036 0.00000 0.00000 0.00000 0.00000 2.11036 A5 2.25826 0.00000 0.00000 -0.00000 -0.00000 2.25826 A6 1.78747 -0.00000 0.00000 -0.00000 -0.00000 1.78747 A7 1.78454 0.00000 0.00000 -0.00000 -0.00000 1.78454 A8 1.96018 -0.00000 0.00000 -0.00000 -0.00000 1.96018 A9 2.01053 0.00000 0.00000 0.00000 0.00000 2.01053 A10 2.12142 -0.00000 0.00000 -0.00000 -0.00000 2.12142 A11 2.15121 0.00000 0.00000 -0.00000 -0.00000 2.15121 A12 1.92827 0.00000 0.00000 0.00000 0.00000 1.92827 A13 2.14580 -0.00000 0.00000 -0.00000 -0.00000 2.14580 A14 2.20906 -0.00000 0.00000 -0.00000 -0.00000 2.20906 A15 1.96613 0.00000 0.00000 0.00000 0.00000 1.96613 A16 1.90001 -0.00000 0.00000 -0.00000 -0.00000 1.90001 A17 1.85811 -0.00000 0.00000 0.00000 0.00000 1.85811 A18 1.92877 -0.00000 0.00000 -0.00000 -0.00000 1.92877 A19 1.91261 -0.00000 0.00000 0.00000 0.00000 1.91261 A20 1.89580 0.00000 0.00000 -0.00000 -0.00000 1.89580 A21 1.91772 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000103 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-7.377892D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963929 7.975234 6.692536 2 9 0 -2.001262 10.812191 2.800646 3 9 0 2.380797 9.369821 -0.041605 4 8 0 1.081696 8.427953 4.472777 5 7 0 1.113056 11.199951 5.092892 6 7 0 2.115477 10.927999 5.952822 7 7 0 2.702479 12.609303 4.559581 8 7 0 -0.488442 7.381182 6.490045 9 7 0 3.763519 4.213865 11.973991 10 6 0 3.041949 11.797875 5.593173 11 6 0 1.480414 12.199223 4.271091 12 6 0 -0.110831 10.433494 5.113690 13 6 0 -0.055746 9.193707 4.181044 14 6 0 -1.351870 8.340589 4.376919 15 6 0 -1.362346 7.116072 3.454836 16 6 0 -1.474214 7.892835 5.806627 17 6 0 -2.183560 7.277739 8.049043 18 6 0 -0.863940 7.032996 7.768802 19 6 0 2.979739 4.694531 11.262892 20 6 0 0.123597 6.439554 8.679947 21 6 0 -0.114761 6.363678 10.059697 22 6 0 0.815705 5.790190 10.909672 23 6 0 2.015252 5.284743 10.389201 24 6 0 2.268863 5.362404 9.013678 25 6 0 1.328750 5.935235 8.172196 26 6 0 0.065416 9.648017 2.731834 27 6 0 1.181931 9.294132 1.974006 28 6 0 1.294471 9.726229 0.661791 29 6 0 0.328223 10.510807 0.052518 30 6 0 -0.790359 10.871022 0.796340 31 6 0 -0.900855 10.438656 2.107410 32 1 0 3.995474 11.851802 6.101305 33 1 0 0.834172 12.593244 3.499038 34 1 0 0.907118 7.988417 5.327387 35 1 0 -2.211776 8.973377 4.140050 36 1 0 -2.733602 7.070145 8.955699 37 1 0 -1.028453 6.771506 10.479525 38 1 0 0.624303 5.738324 11.976027 39 1 0 3.197533 4.971571 8.611792 40 1 0 1.519882 5.989444 7.106321 41 1 0 1.956957 8.682335 2.418514 42 1 0 0.450741 10.829935 -0.976321 43 1 0 -1.578962 11.482784 0.372263 44 1 0 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6.330186 9.522014 4.977405 5.915255 18 C 2.540889 6.344951 8.774483 4.073719 5.332216 19 C 8.184030 11.569172 12.247805 7.977885 9.158269 20 C 3.980067 7.628969 9.473484 4.750996 6.042133 21 C 4.696024 8.720205 10.830559 6.075064 7.040328 22 C 6.069950 9.945457 11.627285 6.961477 7.949142 23 C 6.759905 10.211329 11.208176 6.764272 7.990903 24 C 6.292590 9.302468 9.903033 5.605955 7.126388 25 C 4.977759 7.982934 8.964916 4.467704 6.102939 26 C 5.259496 2.373014 3.623582 2.356324 3.013411 27 C 6.418113 3.622230 2.346423 2.646539 3.655727 28 C 7.587480 4.076257 1.342347 4.031676 4.673268 29 C 7.833086 3.615181 2.350270 4.944157 5.147451 30 C 6.919185 2.342432 3.607214 4.794723 4.710791 31 C 5.598938 1.353145 4.065700 3.683530 3.680830 32 H 7.988155 6.923582 6.819292 4.781731 3.122521 33 H 6.778643 3.420466 5.031765 4.284750 2.135278 34 H 4.104730 4.776693 5.736383 0.976743 3.226663 35 H 2.842043 2.284635 6.223756 3.354869 4.113399 36 H 2.448293 7.240435 10.601748 6.041251 6.839104 37 H 4.419991 8.731477 11.360828 6.578569 7.294724 38 H 6.767160 10.808577 12.676614 7.983863 8.800329 39 H 7.118227 9.742163 9.741301 5.792650 7.451203 40 H 4.921295 7.361806 7.953676 3.615782 5.600784 41 H 6.556095 4.511077 2.589298 2.247397 3.768669 42 H 8.866829 4.503122 2.594367 5.988346 6.116447 43 H 7.359816 2.554423 4.507282 5.764140 5.441627 44 H 4.149887 2.310160 6.143989 3.358791 2.072646 45 H 3.491394 3.838474 6.765821 2.722265 2.042162 46 H 4.205788 4.649471 5.472878 2.618293 5.172281 47 H 3.463378 4.388217 6.570842 3.938012 5.954074 48 H 4.608658 3.470422 4.877697 3.354514 5.254031 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432709 6.421987 0.000000 9 N 9.167885 11.250896 7.627892 0.000000 10 C 1.320751 1.357191 5.724964 9.937440 0.000000 11 C 2.201712 1.320921 5.658062 11.327541 2.085035 12 C 2.430046 3.599429 3.369503 10.037833 3.468639 13 C 3.295629 4.406517 2.967146 10.005780 4.286200 14 C 4.604417 5.890079 2.476140 10.045524 5.721691 15 C 5.732885 6.922344 3.169619 10.357282 6.774184 16 C 4.703134 6.422224 1.304069 8.888478 5.974163 17 C 6.016664 8.029651 2.305341 7.756307 7.332726 18 C 5.229317 7.356198 1.377481 6.858898 6.534019 19 C 8.234070 10.375686 6.482780 1.162331 9.088843 20 C 5.617021 7.854543 2.461083 5.390125 6.837876 21 C 6.532488 8.786122 3.730599 4.829832 7.710068 22 C 7.256504 9.507044 4.874953 3.508159 8.325479 23 C 7.178986 9.386476 5.085957 2.591289 8.153336 24 C 6.353598 8.517309 4.248166 3.509500 7.328902 25 C 5.520167 7.712412 2.867505 4.831652 6.630004 26 C 4.026893 4.366231 4.423737 11.341227 4.654987 27 C 4.401364 4.470752 5.181132 11.509709 4.777736 28 C 5.487560 5.048502 6.530434 12.823736 5.627071 29 C 6.179151 5.509482 7.204390 13.913096 6.302357 30 C 5.919159 5.420657 6.684939 13.783883 6.209287 31 C 4.911711 4.869175 5.359638 12.563989 5.435414 32 H 2.099964 2.150013 6.343742 9.637444 1.081812 33 H 3.230455 2.148390 6.153130 12.272729 3.145201 34 H 3.239204 5.016517 1.915227 8.159878 4.374942 35 H 5.082500 6.127468 3.320759 10.942017 6.139298 36 H 6.885773 8.919590 3.349169 7.712393 8.186269 37 H 6.903026 9.112928 4.071765 5.633645 8.106108 38 H 8.089210 10.321475 5.833797 3.489794 9.127102 39 H 6.612110 8.660280 4.888195 3.492683 7.465568 40 H 5.106331 7.190754 2.519940 5.646309 6.192267 41 H 4.190403 4.534430 4.924464 10.702244 4.578456 42 H 7.126990 6.235598 8.277836 14.915007 7.128079 43 H 6.715602 6.093719 7.445779 14.696237 6.979255 44 H 3.257742 3.958138 4.082525 10.968935 4.115929 45 H 2.515383 4.185040 2.759195 9.212351 3.745356 46 H 5.631208 6.950425 2.986333 9.629685 6.655981 47 H 6.631672 7.912926 3.468296 10.537648 7.735493 48 H 6.078904 6.931773 4.176432 11.319065 6.977634 11 12 13 14 15 11 C 0.000000 12 C 2.521871 0.000000 13 C 3.376540 1.552397 0.000000 14 C 4.787702 2.542295 1.564006 0.000000 15 C 5.880985 3.914509 2.559521 1.532902 0.000000 16 C 5.443590 2.965455 2.519293 1.503169 2.479273 17 C 7.205458 4.782394 4.812477 3.912269 4.669825 18 C 6.664825 4.379519 4.265426 3.667799 4.343456 19 C 10.365985 8.961026 8.922405 8.914773 9.256526 20 C 7.379211 5.359543 5.278034 4.930211 5.474257 21 C 8.372940 6.405185 6.524653 6.142685 6.763634 22 C 9.251395 7.484127 7.590638 7.340285 7.878861 23 C 9.248101 7.672085 7.623008 7.538119 7.927632 24 C 8.357983 6.825599 6.590678 6.593847 6.867441 25 C 7.381001 5.626827 5.335144 5.232168 5.557864 26 C 3.298513 2.514215 1.523577 2.534635 2.995326 27 C 3.715541 3.581479 2.532380 3.619859 3.661987 28 C 4.379193 4.721706 3.806811 4.767106 4.655394 29 C 4.687713 5.080768 4.350507 5.121816 5.094901 30 C 4.358260 4.392346 3.848281 4.420287 4.636208 31 C 3.667636 3.108357 2.562043 3.123455 3.614982 32 H 3.129842 4.455190 5.212030 6.625422 7.624773 33 H 1.081178 2.857385 3.579656 4.861535 5.901360 34 H 4.378964 2.657120 1.921961 2.475972 3.068859 35 H 4.904643 2.737497 2.167647 1.093602 2.154213 36 H 8.124710 5.740390 5.871776 4.948579 5.669386 37 H 8.619697 6.560821 6.817923 6.309392 7.041056 38 H 10.091689 8.347258 8.553589 8.271849 8.857520 39 H 8.604019 7.281112 6.931218 7.069759 7.210102 40 H 6.826525 5.136086 4.615966 4.607003 4.786425 41 H 4.003454 3.821817 2.723782 3.860114 3.813780 42 H 5.520010 6.128683 5.434352 6.172797 6.059308 43 H 5.007388 5.073219 4.697539 5.095315 5.349519 44 H 2.723466 1.091316 2.188169 2.813053 4.223481 45 H 3.300827 1.091453 2.176489 2.731044 4.174187 46 H 6.060770 4.218439 2.781334 2.167862 1.092443 47 H 6.834325 4.708121 3.511275 2.170684 1.092973 48 H 5.862043 4.237242 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735481 6.607680 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719644 3.026246 2.501490 3.716135 1.402242 22 C 5.975443 4.403589 3.772378 2.451178 2.423296 23 C 6.322856 5.203691 4.267625 1.428957 2.798838 24 C 5.540657 4.941973 3.762319 2.451604 2.423591 25 C 4.157490 3.762154 2.485095 3.717191 1.401621 26 C 3.860761 6.240899 5.750921 10.286362 6.758525 27 C 4.869058 7.231766 6.548129 10.520068 7.364667 28 C 6.123422 8.524277 7.900750 11.855017 8.744370 29 C 6.573608 8.983662 8.547366 12.904730 9.541986 30 C 5.868580 8.213062 7.959340 12.724440 9.089801 31 C 4.527046 6.851257 6.606909 11.483763 7.761479 32 H 6.758531 7.930712 7.043817 8.882580 7.136754 33 H 5.722539 7.619962 7.213240 11.281424 8.075557 34 H 2.430956 4.179086 3.163856 7.097581 3.775253 35 H 2.118737 4.261010 4.330079 9.797715 5.699552 36 H 3.489918 1.080586 2.214890 6.603706 2.938923 37 H 4.826185 2.738209 2.728271 4.581821 2.162382 38 H 6.863468 5.067060 4.646696 2.673227 3.406842 39 H 6.182876 5.881433 4.632026 2.674418 3.407154 40 H 3.778454 4.032854 2.685236 4.591847 2.151397 41 H 4.886262 7.128789 6.269240 9.755597 6.899045 42 H 7.638088 10.050613 9.624049 13.922547 10.612538 43 H 6.513910 8.773875 8.661447 13.618661 9.866635 44 H 3.379840 5.135998 5.003896 9.876000 6.124076 45 H 2.551911 3.918835 3.530727 8.121777 4.475398 46 H 2.763979 4.793456 4.183917 8.566040 5.079270 47 H 2.689684 4.480807 4.392785 9.428154 5.578145 48 H 3.434282 5.703985 5.399764 10.234440 6.521949 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426822 1.400862 0.000000 25 C 2.414528 2.788912 2.410298 1.385655 0.000000 26 C 8.032242 9.073191 9.026367 7.917273 6.706586 27 C 8.697549 9.605096 9.358693 8.136147 7.051333 28 C 10.080343 10.988207 10.717688 9.473458 8.413025 29 C 10.841519 11.849036 11.704906 10.515442 9.373691 30 C 10.323874 11.431264 11.449933 10.355113 9.124466 31 C 8.970075 10.101219 10.181088 9.138488 7.876139 32 H 7.917222 8.365075 8.089104 7.319521 6.812178 33 H 9.096713 10.059790 10.113530 9.206227 8.149361 34 H 5.106737 6.000205 5.844637 4.726418 3.533591 35 H 6.800751 8.070075 8.397957 7.541054 6.166347 36 H 2.928521 4.248985 5.272020 5.286245 4.290058 37 H 1.085087 2.132821 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158354 3.409019 3.873519 39 H 3.873716 3.409324 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394010 2.142933 1.084233 41 H 8.249598 9.042496 8.664808 7.390224 6.406720 42 H 11.918931 12.915458 12.742525 11.532542 10.412701 43 H 11.054208 12.213806 12.315565 11.266714 10.003452 44 H 7.090849 8.248143 8.557968 7.779327 6.543237 45 H 5.418950 6.518602 6.814158 6.092894 4.902408 46 H 6.434522 7.421079 7.300056 6.144437 4.914846 47 H 6.773555 7.929205 8.084594 7.121574 5.810536 48 H 7.826558 8.928641 8.928150 7.816272 6.534869 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395957 2.380279 2.723385 2.395500 1.384939 32 H 5.626310 5.611800 6.434422 7.199640 7.211711 33 H 3.139100 3.651136 4.059757 4.058451 3.593011 34 H 3.193686 3.609097 4.993778 5.875527 5.632161 35 H 2.761126 4.038796 4.995883 5.052049 4.099010 36 H 7.294958 8.307920 9.595262 10.023949 9.208583 37 H 8.336521 9.142937 10.512577 11.159992 10.517928 38 H 10.052520 10.629917 12.015176 12.846568 12.382700 39 H 8.139607 8.173579 9.456793 10.591376 10.572990 40 H 5.885300 6.113577 7.452941 8.462795 8.305593 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411441 3.870182 3.380227 2.164331 1.084430 44 H 2.738362 3.986807 4.924685 4.980568 4.046574 45 H 3.459716 4.486824 5.711446 6.134234 5.429872 46 H 3.321292 3.651947 4.734081 5.439960 5.222889 47 H 4.004647 4.723698 5.636633 5.958200 5.404406 48 H 2.663040 3.187350 3.924803 4.234176 3.847354 31 32 33 34 35 31 C 0.000000 32 H 6.474737 0.000000 33 H 3.096643 4.161173 0.000000 34 H 4.431782 5.006260 4.955059 0.000000 35 H 2.827929 7.117711 4.774110 3.479571 0.000000 36 H 7.848878 8.734545 8.544517 5.221370 5.204331 37 H 9.140929 8.379622 9.278426 5.636651 6.814502 38 H 11.036704 9.124241 10.903820 7.024764 8.939320 39 H 9.433599 7.367282 9.477110 5.013450 8.079081 40 H 7.116499 6.442503 7.555981 2.745173 5.623868 41 H 3.368759 5.269158 4.209916 3.169421 4.519594 42 H 3.389588 7.981361 4.825465 6.929591 6.059130 43 H 2.135596 8.002027 4.102811 6.553202 4.570974 44 H 2.802976 5.152989 2.684236 3.639716 2.561259 45 H 4.102921 4.594125 3.789910 2.552692 3.023437 46 H 4.246934 7.399132 6.235512 2.645292 3.062039 47 H 4.425975 8.583116 6.822670 3.878724 2.513591 48 H 3.064514 7.871961 5.722039 3.742021 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306245 0.000000 38 H 4.708679 2.457353 0.000000 39 H 6.300844 4.958543 4.304358 0.000000 40 H 4.762378 4.299319 4.957738 2.473261 0.000000 41 H 8.205808 8.805899 10.089065 7.325674 5.423857 42 H 11.086977 12.243172 13.918259 11.567074 9.481693 43 H 9.720080 11.164943 13.133946 11.536925 9.226438 44 H 6.026932 7.105290 9.057709 8.292731 6.097805 45 H 4.824242 5.524300 7.339405 6.662775 4.587170 46 H 5.804910 6.869984 8.446141 6.371972 4.036490 47 H 5.371502 6.958575 8.857949 7.541252 5.154877 48 H 6.700665 8.106391 9.918055 8.081848 5.697027 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953018 2.522813 0.000000 44 H 4.472757 5.980394 4.525142 0.000000 45 H 4.562841 7.193157 6.080593 1.772827 0.000000 46 H 3.490853 6.395500 6.058335 4.762405 4.401566 47 H 4.892012 6.872575 5.984581 4.908074 4.821360 48 H 3.550090 5.131429 4.545190 4.413757 4.734835 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305668 0.0724291 0.0656209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9870907442 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= 0.000020 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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2409. Iteration 1 A*A^-1 deviation from orthogonality is 2.96D-15 for 2745 2728. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1869. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3130 1504. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 A.U. after 4 cycles NFock= 4 Conv=0.24D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000000111 -0.000000250 2 9 0.000000245 0.000000688 0.000000416 3 9 0.000000127 0.000000839 0.000000164 4 8 -0.000000012 0.000000140 0.000000077 5 7 0.000000450 -0.000000005 0.000000484 6 7 0.000000094 -0.000000194 0.000000415 7 7 0.000000417 -0.000000002 0.000000745 8 7 -0.000000186 -0.000000085 -0.000000192 9 7 -0.000000429 -0.000001505 -0.000000779 10 6 0.000000274 -0.000000297 0.000000712 11 6 0.000000225 0.000000113 0.000000683 12 6 0.000000033 0.000000143 0.000000407 13 6 0.000000004 0.000000183 0.000000066 14 6 -0.000000032 0.000000412 -0.000000029 15 6 -0.000000078 0.000000506 -0.000000301 16 6 0.000000025 0.000000057 -0.000000032 17 6 -0.000000149 -0.000000323 -0.000000129 18 6 -0.000000007 -0.000000265 -0.000000564 19 6 -0.000000397 -0.000001288 -0.000000700 20 6 -0.000000175 -0.000000612 -0.000000387 21 6 -0.000000202 -0.000000840 -0.000000322 22 6 -0.000000303 -0.000001060 -0.000000490 23 6 -0.000000290 -0.000001066 -0.000000670 24 6 -0.000000268 -0.000000834 -0.000000508 25 6 -0.000000245 -0.000000582 -0.000000481 26 6 0.000000078 0.000000550 0.000000216 27 6 0.000000044 0.000000605 0.000000182 28 6 0.000000196 0.000000779 0.000000256 29 6 0.000000177 0.000001024 0.000000354 30 6 0.000000214 0.000000982 0.000000422 31 6 0.000000251 0.000000672 0.000000424 32 1 0.000000299 -0.000000428 0.000000651 33 1 0.000000375 0.000000302 0.000000748 34 1 -0.000000031 -0.000000008 -0.000000159 35 1 0.000000044 0.000000434 0.000000068 36 1 -0.000000209 -0.000000384 -0.000000256 37 1 -0.000000213 -0.000000831 -0.000000333 38 1 -0.000000298 -0.000001249 -0.000000521 39 1 -0.000000338 -0.000000814 -0.000000648 40 1 -0.000000225 -0.000000397 -0.000000444 41 1 0.000000045 0.000000422 0.000000021 42 1 0.000000244 0.000001192 0.000000415 43 1 0.000000298 0.000001111 0.000000530 44 1 0.000000227 0.000000228 0.000000490 45 1 0.000000173 -0.000000102 0.000000234 46 1 -0.000000184 0.000000401 -0.000000388 47 1 -0.000000157 0.000000570 -0.000000391 48 1 -0.000000075 0.000000711 -0.000000205 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001505 RMS 0.000000480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000117 RMS 0.000000034 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= 2.96D-11 DEPred=-7.38D-12 R=-4.01D+00 Trust test=-4.01D+00 RLast= 5.77D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00208 0.00314 0.00342 0.00420 0.00693 Eigenvalues --- 0.00849 0.00956 0.01331 0.01483 0.01655 Eigenvalues --- 0.01805 0.01915 0.02037 0.02072 0.02078 Eigenvalues --- 0.02139 0.02150 0.02169 0.02184 0.02194 Eigenvalues --- 0.02203 0.02211 0.02219 0.02236 0.02242 Eigenvalues --- 0.02261 0.02269 0.02286 0.02295 0.02405 Eigenvalues --- 0.02449 0.02500 0.03199 0.04546 0.04780 Eigenvalues --- 0.04888 0.05064 0.05448 0.05546 0.05598 Eigenvalues --- 0.05845 0.05929 0.06537 0.06701 0.07449 Eigenvalues --- 0.07472 0.08510 0.08659 0.09840 0.12720 Eigenvalues --- 0.14921 0.15364 0.15819 0.15903 0.15961 Eigenvalues --- 0.15993 0.16001 0.16002 0.16010 0.16019 Eigenvalues --- 0.16028 0.16098 0.16137 0.16943 0.18126 Eigenvalues --- 0.19091 0.19489 0.20764 0.21668 0.22109 Eigenvalues --- 0.22191 0.22859 0.23070 0.23505 0.23795 Eigenvalues --- 0.24234 0.24562 0.24804 0.24900 0.25010 Eigenvalues --- 0.25114 0.25378 0.25755 0.26233 0.26706 Eigenvalues --- 0.27493 0.28591 0.29548 0.29970 0.30756 Eigenvalues --- 0.32719 0.33564 0.34462 0.34500 0.34552 Eigenvalues --- 0.34685 0.34731 0.34786 0.35066 0.35349 Eigenvalues --- 0.35419 0.35446 0.35482 0.35496 0.35556 Eigenvalues --- 0.35679 0.35915 0.35996 0.36440 0.37006 Eigenvalues --- 0.39749 0.40964 0.41539 0.42242 0.42531 Eigenvalues --- 0.42975 0.44035 0.45490 0.45689 0.46795 Eigenvalues --- 0.46915 0.46964 0.47452 0.47718 0.47839 Eigenvalues --- 0.48076 0.48761 0.49269 0.51544 0.51823 Eigenvalues --- 0.52971 0.54203 0.54352 0.56791 0.59576 Eigenvalues --- 0.62415 0.68012 1.26607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 235 234 233 232 231 230 229 228 227 226 RFO step: Lambda=-2.00567746D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08477193D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001686 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 -0.00000 0.00000 -0.00000 -0.00000 3.27903 R2 3.23777 0.00000 0.00000 0.00000 0.00000 3.23777 R3 2.55707 -0.00000 0.00000 -0.00000 -0.00000 2.55707 R4 2.53667 0.00000 0.00000 -0.00000 -0.00000 2.53667 R5 2.64916 -0.00000 0.00000 0.00000 0.00000 2.64916 R6 1.84578 -0.00000 0.00000 -0.00000 -0.00000 1.84578 R7 2.54818 -0.00000 0.00000 -0.00000 -0.00000 2.54818 R8 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R9 2.72919 0.00000 0.00000 0.00000 0.00000 2.72919 R10 2.49586 -0.00000 0.00000 0.00000 0.00000 2.49586 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49618 0.00000 0.00000 0.00000 0.00000 2.49618 R13 2.46433 -0.00000 0.00000 -0.00000 -0.00000 2.46433 R14 2.60306 -0.00000 0.00000 -0.00000 -0.00000 2.60306 R15 2.19649 -0.00000 0.00000 0.00000 0.00000 2.19649 R16 2.04433 0.00000 0.00000 0.00000 0.00000 2.04433 R17 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R18 2.93360 0.00000 0.00000 0.00000 0.00000 2.93360 R19 2.06229 -0.00000 0.00000 -0.00000 -0.00000 2.06229 R20 2.06255 -0.00000 0.00000 -0.00000 -0.00000 2.06255 R21 2.95554 -0.00000 0.00000 -0.00000 -0.00000 2.95554 R22 2.87914 -0.00000 0.00000 -0.00000 -0.00000 2.87914 R23 2.89676 0.00000 0.00000 0.00000 0.00000 2.89676 R24 2.84058 -0.00000 0.00000 0.00000 0.00000 2.84058 R25 2.06661 -0.00000 0.00000 -0.00000 -0.00000 2.06661 R26 2.06442 -0.00000 0.00000 -0.00000 -0.00000 2.06442 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06500 -0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59094 0.00000 0.00000 0.00000 0.00000 2.59095 R30 2.04201 0.00000 0.00000 0.00000 0.00000 2.04201 R31 2.77577 0.00000 0.00000 0.00000 0.00000 2.77577 R32 2.70034 -0.00000 0.00000 -0.00000 -0.00000 2.70034 R33 2.64985 0.00000 0.00000 0.00000 0.00000 2.64985 R34 2.64868 -0.00000 0.00000 -0.00000 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-0.00000 -0.00000 0.01441 D103 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D104 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D105 -0.01260 0.00000 0.00000 0.00000 0.00000 -0.01260 D106 3.12606 0.00000 0.00000 0.00000 0.00000 3.12606 D107 -3.13848 0.00000 0.00000 -0.00000 -0.00000 -3.13848 D108 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D109 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D110 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D111 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D112 -3.14090 -0.00000 0.00000 -0.00000 -0.00000 -3.14090 D113 -3.14117 -0.00000 0.00000 -0.00000 -0.00000 -3.14117 D114 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D115 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D116 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D117 0.00007 -0.00000 0.00000 -0.00000 -0.00000 0.00007 D118 -3.14079 -0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D120 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D121 3.13842 0.00000 0.00000 0.00000 0.00000 3.13842 D122 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D123 -0.00389 -0.00000 0.00000 0.00000 0.00000 -0.00389 D124 3.14058 -0.00000 0.00000 -0.00000 -0.00000 3.14058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000097 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-6.982931D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963929 7.975236 6.692538 2 9 0 -2.001262 10.812195 2.800646 3 9 0 2.380789 9.369810 -0.041611 4 8 0 1.081695 8.427956 4.472777 5 7 0 1.113062 11.199952 5.092889 6 7 0 2.115474 10.928005 5.952830 7 7 0 2.702494 12.609292 4.559575 8 7 0 -0.488441 7.381189 6.490048 9 7 0 3.763519 4.213863 11.973991 10 6 0 3.041952 11.797874 5.593179 11 6 0 1.480430 12.199214 4.271080 12 6 0 -0.110828 10.433500 5.113687 13 6 0 -0.055747 9.193710 4.181044 14 6 0 -1.351871 8.340594 4.376922 15 6 0 -1.362351 7.116076 3.454840 16 6 0 -1.474213 7.892842 5.806631 17 6 0 -2.183560 7.277739 8.049044 18 6 0 -0.863940 7.032998 7.768804 19 6 0 2.979739 4.694530 11.262892 20 6 0 0.123598 6.439555 8.679949 21 6 0 -0.114773 6.363651 10.059695 22 6 0 0.815692 5.790161 10.909670 23 6 0 2.015252 5.284743 10.389202 24 6 0 2.268877 5.362432 9.013683 25 6 0 1.328764 5.935264 8.172202 26 6 0 0.065414 9.648017 2.731833 27 6 0 1.181926 9.294128 1.974003 28 6 0 1.294465 9.726221 0.661787 29 6 0 0.328217 10.510800 0.052515 30 6 0 -0.790363 10.871020 0.796338 31 6 0 -0.900856 10.438656 2.107409 32 1 0 3.995474 11.851803 6.101317 33 1 0 0.834195 12.593228 3.499018 34 1 0 0.907117 7.988421 5.327388 35 1 0 -2.211777 8.973383 4.140055 36 1 0 -2.733603 7.070143 8.955699 37 1 0 -1.028477 6.771455 10.479522 38 1 0 0.624280 5.738273 11.976021 39 1 0 3.197557 4.971621 8.611800 40 1 0 1.519907 5.989494 7.106329 41 1 0 1.956952 8.682330 2.418510 42 1 0 0.450734 10.829926 -0.976325 43 1 0 -1.578965 11.482782 0.372261 44 1 0 -0.940221 11.085498 4.834443 45 1 0 -0.254944 10.108841 6.145722 46 1 0 -0.479322 6.499205 3.636943 47 1 0 -2.254901 6.511469 3.634827 48 1 0 -1.362591 7.423914 2.406345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911404 0.000000 3 F 8.709742 5.418604 0.000000 4 O 4.636741 4.240901 4.791079 0.000000 5 N 5.438706 3.886353 5.596395 2.840683 0.000000 6 N 5.921685 5.186250 6.199329 3.083748 1.348438 7 N 7.624458 5.333732 5.636369 4.485320 2.190196 8 N 2.553808 5.260429 7.406056 2.762323 4.370333 9 N 9.343459 12.685462 13.148020 9.012157 10.157752 10 C 7.203594 5.848402 6.171182 4.056385 2.080486 11 C 6.592251 4.025937 5.235979 3.797638 1.344936 12 C 4.083628 3.011197 5.823804 2.419728 1.444226 13 C 4.031105 2.882710 4.878374 1.401878 2.494510 14 C 2.845048 3.002527 5.874987 2.437019 3.842451 15 C 3.712936 3.807555 5.596033 2.954756 5.048654 16 C 1.735187 4.223310 7.158520 2.932265 4.259155 17 C 1.713355 6.330189 9.522013 4.977406 5.915262 18 C 2.540889 6.344953 8.774482 4.073720 5.332219 19 C 8.184030 11.569174 12.247807 7.977888 9.158271 20 C 3.980067 7.628971 9.473484 4.750997 6.042136 21 C 4.696024 8.720216 10.830568 6.075075 7.040351 22 C 6.069949 9.945467 11.627293 6.961487 7.949163 23 C 6.759906 10.211332 11.208178 6.764274 7.990906 24 C 6.292592 9.302463 9.903027 5.605948 7.126371 25 C 4.977761 7.982928 8.964908 4.467695 6.102920 26 C 5.259497 2.373014 3.623582 2.356324 3.013413 27 C 6.418112 3.622230 2.346423 2.646540 3.655729 28 C 7.587479 4.076257 1.342347 4.031676 4.673270 29 C 7.833085 3.615181 2.350270 4.944157 5.147454 30 C 6.919186 2.342432 3.607214 4.794723 4.710793 31 C 5.598939 1.353145 4.065700 3.683530 3.680832 32 H 7.988154 6.923587 6.819315 4.781734 3.122521 33 H 6.778655 3.420470 5.031742 4.284735 2.135278 34 H 4.104730 4.776692 5.736383 0.976743 3.226659 35 H 2.842042 2.284636 6.223756 3.354870 4.113399 36 H 2.448293 7.240438 10.601748 6.041253 6.839112 37 H 4.419989 8.731496 11.360844 6.578586 7.294764 38 H 6.767159 10.808592 12.676627 7.983877 8.800361 39 H 7.118228 9.742152 9.741288 5.792636 7.451172 40 H 4.921298 7.361791 7.953659 3.615760 5.600744 41 H 6.556094 4.511077 2.589298 2.247397 3.768670 42 H 8.866828 4.503122 2.594368 5.988346 6.116450 43 H 7.359817 2.554423 4.507282 5.764140 5.441629 44 H 4.149896 2.310158 6.143989 3.358791 2.072647 45 H 3.491400 3.838472 6.765822 2.722264 2.042161 46 H 4.205782 4.649471 5.472875 2.618296 5.172281 47 H 3.463370 4.388215 6.570839 3.938014 5.954073 48 H 4.608654 3.470421 4.877694 3.354516 5.254031 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432706 6.421982 0.000000 9 N 9.167887 11.250892 7.627893 0.000000 10 C 1.320751 1.357191 5.724960 9.937437 0.000000 11 C 2.201712 1.320922 5.658059 11.327540 2.085035 12 C 2.430045 3.599430 3.369505 10.037839 3.468639 13 C 3.295634 4.406515 2.967146 10.005783 4.286203 14 C 4.604418 5.890078 2.476140 10.045526 5.721691 15 C 5.732889 6.922342 3.169620 10.357283 6.774187 16 C 4.703132 6.422222 1.304069 8.888479 5.974161 17 C 6.016665 8.029656 2.305341 7.756307 7.332727 18 C 5.229317 7.356198 1.377481 6.858899 6.534018 19 C 8.234071 10.375682 6.482781 1.162331 9.088840 20 C 5.617022 7.854542 2.461083 5.390125 6.837874 21 C 6.532509 8.786145 3.730602 4.829831 7.710089 22 C 7.256524 9.507064 4.874955 3.508159 8.325499 23 C 7.178987 9.386474 5.085958 2.591288 8.153333 24 C 6.353578 8.517281 4.248165 3.509501 7.328875 25 C 5.520144 7.712384 2.867503 4.831652 6.629976 26 C 4.026902 4.366232 4.423737 11.341230 4.654994 27 C 4.401378 4.470752 5.181131 11.509712 4.777748 28 C 5.487575 5.048504 6.530433 12.823739 5.627085 29 C 6.179164 5.509487 7.204390 13.913099 6.302371 30 C 5.919168 5.420663 6.684939 13.783886 6.209298 31 C 4.911718 4.869180 5.359638 12.563992 5.435421 32 H 2.099964 2.150013 6.343737 9.637439 1.081812 33 H 3.230455 2.148390 6.153127 12.272729 3.145201 34 H 3.239207 5.016509 1.915226 8.159881 4.374940 35 H 5.082500 6.127470 3.320759 10.942018 6.139299 36 H 6.885773 8.919598 3.349169 7.712394 8.186270 37 H 6.903063 9.112972 4.071770 5.633644 8.106148 38 H 8.089241 10.321509 5.833800 3.489793 9.127135 39 H 6.612075 8.660233 4.888193 3.492684 7.465522 40 H 5.106286 7.190702 2.519936 5.646309 6.192215 41 H 4.190418 4.534427 4.924463 10.702247 4.578468 42 H 7.127003 6.235604 8.277836 14.915010 7.128094 43 H 6.715609 6.093727 7.445779 14.696240 6.979265 44 H 3.257740 3.958140 4.082528 10.968942 4.115929 45 H 2.515377 4.185040 2.759196 9.212358 3.745353 46 H 5.631214 6.950422 2.986334 9.629687 6.655985 47 H 6.631675 7.912924 3.468297 10.537649 7.735495 48 H 6.078910 6.931772 4.176433 11.319067 6.977639 11 12 13 14 15 11 C 0.000000 12 C 2.521871 0.000000 13 C 3.376536 1.552397 0.000000 14 C 4.787701 2.542295 1.564006 0.000000 15 C 5.880981 3.914509 2.559521 1.532902 0.000000 16 C 5.443590 2.965457 2.519293 1.503169 2.479273 17 C 7.205467 4.782401 4.812480 3.912269 4.669821 18 C 6.664828 4.379524 4.265428 3.667799 4.343455 19 C 10.365985 8.961032 8.922408 8.914775 9.256528 20 C 7.379213 5.359549 5.278037 4.930212 5.474256 21 C 8.372964 6.405207 6.524665 6.142688 6.763630 22 C 9.251416 7.484146 7.590649 7.340288 7.878858 23 C 9.248101 7.672091 7.623011 7.538120 7.927633 24 C 8.357961 6.825590 6.590672 6.593846 6.867445 25 C 7.380977 5.626816 5.335137 5.232166 5.557869 26 C 3.298509 2.514215 1.523577 2.534634 2.995325 27 C 3.715534 3.581480 2.532380 3.619858 3.661985 28 C 4.379186 4.721707 3.806811 4.767105 4.655392 29 C 4.687710 5.080768 4.350507 5.121815 5.094899 30 C 4.358260 4.392345 3.848281 4.420286 4.636206 31 C 3.667637 3.108357 2.562043 3.123455 3.614981 32 H 3.129842 4.455190 5.212034 6.625423 7.624778 33 H 1.081178 2.857385 3.579647 4.861532 5.901352 34 H 4.378955 2.657121 1.921960 2.475972 3.068860 35 H 4.904645 2.737497 2.167646 1.093602 2.154212 36 H 8.124721 5.740398 5.871778 4.948578 5.669381 37 H 8.619741 6.560856 6.817943 6.309398 7.041050 38 H 10.091723 8.347285 8.553605 8.271853 8.857515 39 H 8.603980 7.281094 6.931206 7.069757 7.210109 40 H 6.826479 5.136059 4.615948 4.606999 4.786435 41 H 4.003444 3.821818 2.723783 3.860113 3.813778 42 H 5.520008 6.128683 5.434352 6.172796 6.059306 43 H 5.007391 5.073218 4.697539 5.095315 5.349518 44 H 2.723471 1.091316 2.188170 2.813055 4.223483 45 H 3.300828 1.091452 2.176489 2.731043 4.174186 46 H 6.060764 4.218441 2.781335 2.167862 1.092443 47 H 6.834322 4.708121 3.511275 2.170683 1.092973 48 H 5.862039 4.237242 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735482 6.607681 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719646 3.026244 2.501491 3.716134 1.402242 22 C 5.975445 4.403587 3.772379 2.451178 2.423296 23 C 6.322857 5.203691 4.267626 1.428957 2.798839 24 C 5.540657 4.941975 3.762320 2.451604 2.423591 25 C 4.157489 3.762157 2.485095 3.717191 1.401621 26 C 3.860761 6.240900 5.750922 10.286364 6.758527 27 C 4.869057 7.231766 6.548129 10.520071 7.364669 28 C 6.123421 8.524277 7.900750 11.855020 8.744371 29 C 6.573607 8.983663 8.547366 12.904733 9.541987 30 C 5.868580 8.213064 7.959341 12.724443 9.089803 31 C 4.527047 6.851259 6.606910 11.483766 7.761481 32 H 6.758528 7.930711 7.043813 8.882575 7.136750 33 H 5.722539 7.619974 7.213244 11.281424 8.075561 34 H 2.430955 4.179087 3.163857 7.097584 3.775255 35 H 2.118737 4.261009 4.330079 9.797716 5.699552 36 H 3.489918 1.080586 2.214891 6.603708 2.938924 37 H 4.826189 2.738204 2.728272 4.581821 2.162382 38 H 6.863470 5.067057 4.646696 2.673227 3.406842 39 H 6.182875 5.881436 4.632027 2.674419 3.407154 40 H 3.778452 4.032859 2.685237 4.591847 2.151397 41 H 4.886261 7.128789 6.269240 9.755600 6.899046 42 H 7.638087 10.050613 9.624049 13.922550 10.612540 43 H 6.513910 8.773877 8.661449 13.618664 9.866637 44 H 3.379845 5.136008 5.003903 9.876007 6.124084 45 H 2.551912 3.918843 3.530733 8.121783 4.475405 46 H 2.763979 4.793452 4.183915 8.566041 5.079269 47 H 2.689683 4.480800 4.392782 9.428155 5.578143 48 H 3.434282 5.703981 5.399762 10.234441 6.521949 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426822 1.400862 0.000000 25 C 2.414528 2.788912 2.410298 1.385655 0.000000 26 C 8.032253 9.073201 9.026369 7.917267 6.706579 27 C 8.697559 9.605105 9.358695 8.136140 7.051326 28 C 10.080353 10.988216 10.717690 9.473452 8.413018 29 C 10.841529 11.849046 11.704908 10.515436 9.373684 30 C 10.323884 11.431274 11.449935 10.355107 9.124459 31 C 8.970086 10.101229 10.181091 9.138483 7.876132 32 H 7.917241 8.365092 8.089099 7.319491 6.812147 33 H 9.096739 10.059812 10.113530 9.206207 8.149339 34 H 5.106747 6.000215 5.844639 4.726413 3.533583 35 H 6.800755 8.070078 8.397957 7.541052 6.166345 36 H 2.928516 4.248983 5.272022 5.286250 4.290063 37 H 1.085087 2.132821 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158354 3.409018 3.873519 39 H 3.873716 3.409324 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394009 2.142933 1.084233 41 H 8.249607 9.042505 8.664810 7.390217 6.406712 42 H 11.918941 12.915467 12.742527 11.532536 10.412694 43 H 11.054218 12.213816 12.315568 11.266709 10.003446 44 H 7.090871 8.248163 8.557975 7.779321 6.543228 45 H 5.418974 6.518623 6.814165 6.092886 4.902397 46 H 6.434517 7.421075 7.300057 6.144443 4.914853 47 H 6.773546 7.929197 8.084594 7.121583 5.810545 48 H 7.826555 8.928639 8.928151 7.816276 6.534873 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395956 2.380279 2.723385 2.395500 1.384939 32 H 5.626320 5.611816 6.434442 7.199658 7.211725 33 H 3.139087 3.651116 4.059736 4.058436 3.593002 34 H 3.193686 3.609096 4.993778 5.875526 5.632160 35 H 2.761126 4.038796 4.995883 5.052050 4.099010 36 H 7.294960 8.307921 9.595262 10.023949 9.208584 37 H 8.336539 9.142954 10.512593 11.160009 10.517946 38 H 10.052535 10.629931 12.015190 12.846583 12.382715 39 H 8.139595 8.173565 9.456780 10.591363 10.572978 40 H 5.885283 6.113559 7.452924 8.462779 8.305578 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411440 3.870182 3.380227 2.164331 1.084429 44 H 2.738362 3.986808 4.924685 4.980568 4.046573 45 H 3.459715 4.486824 5.711446 6.134234 5.429871 46 H 3.321292 3.651946 4.734080 5.439958 5.222887 47 H 4.004646 4.723696 5.636630 5.958197 5.404403 48 H 2.663039 3.187349 3.924800 4.234173 3.847351 31 32 33 34 35 31 C 0.000000 32 H 6.474746 0.000000 33 H 3.096636 4.161173 0.000000 34 H 4.431781 5.006260 4.955048 0.000000 35 H 2.827930 7.117712 4.774112 3.479570 0.000000 36 H 7.848880 8.734543 8.544531 5.221371 5.204330 37 H 9.140947 8.379660 9.278471 5.636667 6.814509 38 H 11.036718 9.124273 10.903855 7.024777 8.939325 39 H 9.433587 7.367232 9.477073 5.013438 8.079078 40 H 7.116483 6.442449 7.555938 2.745151 5.623863 41 H 3.368759 5.269175 4.209894 3.169421 4.519594 42 H 3.389588 7.981381 4.825450 6.929591 6.059130 43 H 2.135596 8.002039 4.102808 6.553201 4.570974 44 H 2.802975 5.152988 2.684244 3.639716 2.561261 45 H 4.102920 4.594121 3.789914 2.552692 3.023435 46 H 4.246934 7.399139 6.235501 2.645295 3.062039 47 H 4.425973 8.583119 6.822664 3.878725 2.513590 48 H 3.064512 7.871969 5.722028 3.742023 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306232 0.000000 38 H 4.708673 2.457352 0.000000 39 H 6.300851 4.958543 4.304358 0.000000 40 H 4.762385 4.299319 4.957738 2.473261 0.000000 41 H 8.205808 8.805915 10.089078 7.325660 5.423838 42 H 11.086977 12.243189 13.918273 11.567062 9.481678 43 H 9.720081 11.164961 13.133961 11.536914 9.226424 44 H 6.026942 7.105326 9.057738 8.292715 6.097782 45 H 4.824251 5.524338 7.339434 6.662757 4.587142 46 H 5.804905 6.869976 8.446134 6.371982 4.036503 47 H 5.371494 6.958560 8.857937 7.541266 5.154896 48 H 6.700661 8.106387 9.918051 8.081853 5.697034 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953017 2.522812 0.000000 44 H 4.472758 5.980394 4.525141 0.000000 45 H 4.562842 7.193157 6.080592 1.772827 0.000000 46 H 3.490851 6.395498 6.058334 4.762407 4.401567 47 H 4.892011 6.872572 5.984578 4.908075 4.821359 48 H 3.550088 5.131426 4.545188 4.413758 4.734834 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305668 0.0724291 0.0656209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9869460134 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= -0.000020 -0.000003 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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 181. Iteration 1 A*A^-1 deviation from orthogonality is 3.12D-15 for 1363 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 181. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3130 1504. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 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 -0.000000036 0.000000017 -0.000000044 2 9 0.000000202 0.000000697 0.000000401 3 9 0.000000107 0.000000858 0.000000176 4 8 0.000000024 0.000000126 -0.000000101 5 7 0.000000080 -0.000000002 0.000000535 6 7 0.000000272 -0.000000272 0.000000471 7 7 0.000000342 -0.000000038 0.000000816 8 7 -0.000000064 -0.000000138 -0.000000284 9 7 -0.000000396 -0.000001519 -0.000000758 10 6 0.000000277 -0.000000237 0.000000571 11 6 0.000000390 0.000000108 0.000000711 12 6 0.000000262 0.000000073 0.000000307 13 6 0.000000113 0.000000356 0.000000143 14 6 0.000000008 0.000000278 -0.000000055 15 6 -0.000000119 0.000000530 -0.000000250 16 6 -0.000000126 0.000000109 -0.000000182 17 6 -0.000000148 -0.000000219 -0.000000324 18 6 -0.000000233 -0.000000359 -0.000000109 19 6 -0.000000512 -0.000001224 -0.000000825 20 6 -0.000000210 -0.000000568 -0.000000381 21 6 -0.000000229 -0.000000807 -0.000000420 22 6 -0.000000137 -0.000001100 -0.000000553 23 6 -0.000000289 -0.000001087 -0.000000492 24 6 -0.000000338 -0.000000840 -0.000000495 25 6 -0.000000202 -0.000000619 -0.000000469 26 6 0.000000144 0.000000515 0.000000196 27 6 0.000000123 0.000000558 0.000000130 28 6 0.000000101 0.000000830 0.000000219 29 6 0.000000241 0.000001000 0.000000378 30 6 0.000000250 0.000000954 0.000000436 31 6 0.000000142 0.000000768 0.000000296 32 1 0.000000267 -0.000000436 0.000000640 33 1 0.000000350 0.000000343 0.000000765 34 1 -0.000000063 -0.000000063 -0.000000007 35 1 0.000000054 0.000000483 0.000000061 36 1 -0.000000113 -0.000000393 -0.000000314 37 1 -0.000000177 -0.000000792 -0.000000342 38 1 -0.000000287 -0.000001213 -0.000000535 39 1 -0.000000351 -0.000000842 -0.000000639 40 1 -0.000000244 -0.000000421 -0.000000489 41 1 0.000000030 0.000000432 0.000000056 42 1 0.000000251 0.000001186 0.000000441 43 1 0.000000289 0.000001111 0.000000539 44 1 0.000000220 0.000000226 0.000000457 45 1 0.000000109 -0.000000062 0.000000328 46 1 -0.000000146 0.000000417 -0.000000383 47 1 -0.000000159 0.000000557 -0.000000399 48 1 -0.000000067 0.000000719 -0.000000224 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001519 RMS 0.000000480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000177 RMS 0.000000035 Search for a local minimum. Step number 236 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 236 DE= -4.32D-11 DEPred=-6.98D-12 R= 6.19D+00 Trust test= 6.19D+00 RLast= 5.69D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00208 0.00314 0.00342 0.00420 0.00693 Eigenvalues --- 0.00849 0.00956 0.01331 0.01483 0.01655 Eigenvalues --- 0.01805 0.01915 0.02037 0.02072 0.02078 Eigenvalues --- 0.02139 0.02150 0.02169 0.02184 0.02194 Eigenvalues --- 0.02203 0.02211 0.02219 0.02236 0.02242 Eigenvalues --- 0.02261 0.02269 0.02286 0.02295 0.02405 Eigenvalues --- 0.02449 0.02500 0.03199 0.04546 0.04780 Eigenvalues --- 0.04888 0.05064 0.05448 0.05546 0.05598 Eigenvalues --- 0.05845 0.05929 0.06537 0.06701 0.07449 Eigenvalues --- 0.07472 0.08510 0.08659 0.09840 0.12720 Eigenvalues --- 0.14921 0.15364 0.15819 0.15903 0.15961 Eigenvalues --- 0.15993 0.16001 0.16002 0.16010 0.16019 Eigenvalues --- 0.16028 0.16098 0.16137 0.16943 0.18126 Eigenvalues --- 0.19091 0.19489 0.20764 0.21668 0.22109 Eigenvalues --- 0.22191 0.22859 0.23070 0.23505 0.23795 Eigenvalues --- 0.24234 0.24562 0.24804 0.24900 0.25010 Eigenvalues --- 0.25114 0.25378 0.25755 0.26233 0.26706 Eigenvalues --- 0.27493 0.28591 0.29548 0.29970 0.30756 Eigenvalues --- 0.32719 0.33564 0.34462 0.34500 0.34552 Eigenvalues --- 0.34685 0.34731 0.34786 0.35066 0.35349 Eigenvalues --- 0.35419 0.35446 0.35482 0.35496 0.35556 Eigenvalues --- 0.35679 0.35915 0.35996 0.36440 0.37006 Eigenvalues --- 0.39749 0.40964 0.41539 0.42242 0.42531 Eigenvalues --- 0.42975 0.44035 0.45490 0.45689 0.46795 Eigenvalues --- 0.46915 0.46964 0.47452 0.47718 0.47839 Eigenvalues --- 0.48076 0.48761 0.49269 0.51544 0.51823 Eigenvalues --- 0.52971 0.54203 0.54352 0.56791 0.59576 Eigenvalues --- 0.62415 0.68012 1.26607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 236 235 234 233 232 231 230 229 228 227 RFO step: Lambda=-2.69123086D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08477190D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002056 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 0.00000 0.00000 0.00000 0.00000 3.27903 R2 3.23777 -0.00000 0.00000 -0.00000 -0.00000 3.23777 R3 2.55707 0.00000 0.00000 0.00000 0.00000 2.55707 R4 2.53667 -0.00000 0.00000 0.00000 0.00000 2.53667 R5 2.64916 0.00000 0.00000 -0.00000 -0.00000 2.64916 R6 1.84578 0.00000 0.00000 0.00000 0.00000 1.84578 R7 2.54818 0.00000 0.00000 0.00000 0.00000 2.54818 R8 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R9 2.72919 -0.00000 0.00000 -0.00000 -0.00000 2.72919 R10 2.49586 0.00000 0.00000 -0.00000 -0.00000 2.49586 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49618 -0.00000 0.00000 -0.00000 -0.00000 2.49618 R13 2.46433 0.00000 0.00000 -0.00000 -0.00000 2.46433 R14 2.60306 0.00000 0.00000 0.00000 0.00000 2.60306 R15 2.19649 0.00000 0.00000 -0.00000 -0.00000 2.19649 R16 2.04433 -0.00000 0.00000 -0.00000 -0.00000 2.04433 R17 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R18 2.93360 -0.00000 0.00000 -0.00000 -0.00000 2.93360 R19 2.06229 0.00000 0.00000 0.00000 0.00000 2.06229 R20 2.06255 0.00000 0.00000 0.00000 0.00000 2.06255 R21 2.95554 0.00000 0.00000 0.00000 0.00000 2.95554 R22 2.87914 0.00000 0.00000 0.00000 0.00000 2.87914 R23 2.89676 -0.00000 0.00000 -0.00000 -0.00000 2.89676 R24 2.84058 0.00000 0.00000 -0.00000 -0.00000 2.84058 R25 2.06661 0.00000 0.00000 -0.00000 -0.00000 2.06661 R26 2.06442 0.00000 0.00000 -0.00000 -0.00000 2.06442 R27 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59095 -0.00000 0.00000 -0.00000 -0.00000 2.59094 R30 2.04201 -0.00000 0.00000 0.00000 0.00000 2.04201 R31 2.77577 -0.00000 0.00000 -0.00000 -0.00000 2.77577 R32 2.70034 -0.00000 0.00000 -0.00000 -0.00000 2.70034 R33 2.64985 -0.00000 0.00000 -0.00000 -0.00000 2.64985 R34 2.64868 0.00000 0.00000 0.00000 0.00000 2.64868 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05052 -0.00000 0.00000 0.00000 0.00000 2.05052 R37 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64725 -0.00000 0.00000 0.00000 0.00000 2.64725 R40 2.61851 -0.00000 0.00000 -0.00000 -0.00000 2.61851 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 2.63625 0.00000 0.00000 -0.00000 -0.00000 2.63625 R44 2.63798 0.00000 0.00000 0.00000 0.00000 2.63798 R45 2.61936 -0.00000 0.00000 0.00000 0.00000 2.61936 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61876 -0.00000 0.00000 -0.00000 -0.00000 2.61876 R48 2.62818 -0.00000 0.00000 0.00000 0.00000 2.62818 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61715 -0.00000 0.00000 -0.00000 -0.00000 2.61715 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56465 0.00000 0.00000 0.00000 0.00000 1.56465 A2 1.85758 -0.00000 0.00000 0.00000 0.00000 1.85758 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.11036 0.00000 0.00000 0.00000 0.00000 2.11036 A5 2.25826 -0.00000 0.00000 -0.00000 -0.00000 2.25826 A6 1.78747 -0.00000 0.00000 -0.00000 -0.00000 1.78747 A7 1.78454 0.00000 0.00000 -0.00000 -0.00000 1.78454 A8 1.96018 0.00000 0.00000 -0.00000 -0.00000 1.96018 A9 2.01053 0.00000 0.00000 0.00000 0.00000 2.01053 A10 2.12142 -0.00000 0.00000 -0.00000 -0.00000 2.12142 A11 2.15121 -0.00000 0.00000 -0.00000 -0.00000 2.15121 A12 1.92827 0.00000 0.00000 0.00000 0.00000 1.92827 A13 2.14580 -0.00000 0.00000 -0.00000 -0.00000 2.14580 A14 2.20906 -0.00000 0.00000 -0.00000 -0.00000 2.20906 A15 1.96613 0.00000 0.00000 0.00000 0.00000 1.96613 A16 1.90001 -0.00000 0.00000 -0.00000 -0.00000 1.90001 A17 1.85811 -0.00000 0.00000 0.00000 0.00000 1.85811 A18 1.92877 -0.00000 0.00000 -0.00000 -0.00000 1.92877 A19 1.91261 -0.00000 0.00000 0.00000 0.00000 1.91261 A20 1.89580 0.00000 0.00000 -0.00000 -0.00000 1.89580 A21 1.91772 0.00000 0.00000 0.00000 0.00000 1.91772 A22 1.92664 0.00000 0.00000 -0.00000 -0.00000 1.92664 A23 1.87161 -0.00000 0.00000 -0.00000 -0.00000 1.87161 A24 1.90814 -0.00000 0.00000 -0.00000 -0.00000 1.90814 A25 1.91361 0.00000 0.00000 -0.00000 -0.00000 1.91361 A26 1.92589 0.00000 0.00000 0.00000 0.00000 1.92589 A27 1.94557 0.00000 0.00000 -0.00000 -0.00000 1.94557 A28 1.92735 -0.00000 0.00000 -0.00000 -0.00000 1.92735 A29 1.88481 -0.00000 0.00000 -0.00000 -0.00000 1.88481 A30 1.91094 0.00000 0.00000 0.00000 0.00000 1.91094 A31 1.90346 -0.00000 0.00000 0.00000 0.00000 1.90346 A32 1.89059 -0.00000 0.00000 0.00000 0.00000 1.89059 A33 1.92333 -0.00000 0.00000 -0.00000 -0.00000 1.92333 A34 1.92668 0.00000 0.00000 0.00000 0.00000 1.92668 A35 1.93064 -0.00000 0.00000 -0.00000 -0.00000 1.93064 A36 1.89681 0.00000 0.00000 0.00000 0.00000 1.89681 A37 1.89567 0.00000 0.00000 -0.00000 -0.00000 1.89567 A38 1.88984 -0.00000 0.00000 0.00000 0.00000 1.88984 A39 1.98237 -0.00000 0.00000 -0.00000 -0.00000 1.98237 A40 2.14282 0.00000 0.00000 0.00000 0.00000 2.14282 A41 2.15772 -0.00000 0.00000 -0.00000 -0.00000 2.15772 A42 1.92753 0.00000 0.00000 -0.00000 -0.00000 1.92753 A43 2.10674 0.00000 0.00000 0.00000 0.00000 2.10675 A44 2.24865 -0.00000 0.00000 -0.00000 -0.00000 2.24865 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08828 -0.00000 0.00000 -0.00000 -0.00000 2.08828 A47 2.20485 0.00000 0.00000 0.00000 0.00000 2.20485 A48 2.11523 0.00000 0.00000 -0.00000 -0.00000 2.11523 A49 2.09293 0.00000 0.00000 -0.00000 -0.00000 2.09293 A50 2.07503 -0.00000 0.00000 0.00000 0.00000 2.07503 A51 2.10856 -0.00000 0.00000 -0.00000 -0.00000 2.10856 A52 2.09844 -0.00000 0.00000 -0.00000 -0.00000 2.09844 A53 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A54 2.09029 0.00000 0.00000 -0.00000 -0.00000 2.09029 A55 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A56 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A57 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A58 2.09562 -0.00000 0.00000 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2.12022 0.00000 0.00000 0.00000 0.00000 2.12022 A78 2.08244 0.00000 0.00000 0.00000 0.00000 2.08244 A79 2.11981 0.00000 0.00000 0.00000 0.00000 2.11981 A80 2.08094 -0.00000 0.00000 -0.00000 -0.00000 2.08094 A81 2.08299 0.00000 0.00000 0.00000 0.00000 2.08299 A82 2.05295 -0.00000 0.00000 -0.00000 -0.00000 2.05295 A83 2.14724 -0.00000 0.00000 -0.00000 -0.00000 2.14724 A84 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 A85 3.14243 -0.00000 0.00000 -0.00000 -0.00000 3.14243 D1 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D2 3.11764 0.00000 0.00000 0.00000 0.00000 3.11764 D3 0.00680 -0.00000 0.00000 -0.00000 -0.00000 0.00680 D4 -3.11241 -0.00000 0.00000 0.00000 0.00000 -3.11240 D5 1.26821 -0.00000 0.00000 -0.00000 -0.00000 1.26821 D6 -0.83759 0.00000 0.00000 -0.00000 -0.00000 -0.83759 D7 -2.93621 -0.00000 0.00000 -0.00000 -0.00000 -2.93622 D8 0.00279 0.00000 0.00000 0.00000 0.00000 0.00279 D9 3.11014 -0.00000 0.00000 -0.00000 -0.00000 3.11014 D10 -0.00386 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00106 D121 3.13842 -0.00000 0.00000 -0.00000 -0.00000 3.13842 D122 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D123 -0.00389 0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14058 0.00000 0.00000 0.00000 0.00000 3.14058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000120 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-9.854666D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963929 7.975235 6.692536 2 9 0 -2.001263 10.812190 2.800645 3 9 0 2.380799 9.369824 -0.041604 4 8 0 1.081696 8.427953 4.472777 5 7 0 1.113055 11.199951 5.092893 6 7 0 2.115476 10.927998 5.952822 7 7 0 2.702476 12.609305 4.559583 8 7 0 -0.488442 7.381181 6.490044 9 7 0 3.763519 4.213864 11.973990 10 6 0 3.041947 11.797876 5.593174 11 6 0 1.480412 12.199225 4.271093 12 6 0 -0.110832 10.433493 5.113690 13 6 0 -0.055746 9.193706 4.181044 14 6 0 -1.351870 8.340587 4.376918 15 6 0 -1.362344 7.116071 3.454835 16 6 0 -1.474214 7.892834 5.806626 17 6 0 -2.183559 7.277740 8.049043 18 6 0 -0.863940 7.032996 7.768802 19 6 0 2.979738 4.694531 11.262891 20 6 0 0.123598 6.439554 8.679946 21 6 0 -0.114757 6.363685 10.059697 22 6 0 0.815709 5.790196 10.909673 23 6 0 2.015252 5.284743 10.389201 24 6 0 2.268860 5.362397 9.013676 25 6 0 1.328747 5.935229 8.172195 26 6 0 0.065416 9.648017 2.731834 27 6 0 1.181932 9.294133 1.974007 28 6 0 1.294473 9.726230 0.661791 29 6 0 0.328224 10.510808 0.052519 30 6 0 -0.790359 10.871023 0.796340 31 6 0 -0.900855 10.438655 2.107410 32 1 0 3.995473 11.851802 6.101306 33 1 0 0.834169 12.593245 3.499041 34 1 0 0.907118 7.988416 5.327387 35 1 0 -2.211776 8.973375 4.140049 36 1 0 -2.733601 7.070146 8.955699 37 1 0 -1.028447 6.771518 10.479526 38 1 0 0.624309 5.738336 11.976028 39 1 0 3.197527 4.971559 8.611790 40 1 0 1.519877 5.989433 7.106318 41 1 0 1.956958 8.682336 2.418514 42 1 0 0.450743 10.829937 -0.976320 43 1 0 -1.578962 11.482784 0.372263 44 1 0 -0.940227 11.085489 4.834447 45 1 0 -0.254948 10.108832 6.145724 46 1 0 -0.479314 6.499201 3.636939 47 1 0 -2.254893 6.511461 3.634819 48 1 0 -1.362583 7.423909 2.406341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911401 0.000000 3 F 8.709744 5.418604 0.000000 4 O 4.636740 4.240901 4.791078 0.000000 5 N 5.438699 3.886352 5.596392 2.840687 0.000000 6 N 5.921684 5.186248 6.199311 3.083742 1.348438 7 N 7.624450 5.333727 5.636367 4.485328 2.190196 8 N 2.553808 5.260429 7.406057 2.762323 4.370335 9 N 9.343458 12.685458 13.148016 9.012153 10.157749 10 C 7.203591 5.848398 6.171165 4.056385 2.080486 11 C 6.592241 4.025933 5.235987 3.797650 1.344936 12 C 4.083620 3.011199 5.823803 2.419728 1.444225 13 C 4.031103 2.882711 4.878374 1.401878 2.494510 14 C 2.845049 3.002527 5.874988 2.437019 3.842451 15 C 3.712942 3.807555 5.596036 2.954754 5.048655 16 C 1.735187 4.223309 7.158521 2.932265 4.259154 17 C 1.713355 6.330185 9.522014 4.977404 5.915253 18 C 2.540889 6.344950 8.774482 4.073718 5.332215 19 C 8.184029 11.569171 12.247804 7.977885 9.158268 20 C 3.980067 7.628968 9.473483 4.750995 6.042132 21 C 4.696024 8.720203 10.830557 6.075062 7.040322 22 C 6.069950 9.945455 11.627283 6.961475 7.949137 23 C 6.759905 10.211329 11.208176 6.764271 7.990903 24 C 6.292590 9.302470 9.903035 5.605957 7.126392 25 C 4.977759 7.982936 8.964918 4.467706 6.102944 26 C 5.259495 2.373014 3.623582 2.356324 3.013411 27 C 6.418113 3.622230 2.346423 2.646539 3.655727 28 C 7.587480 4.076257 1.342347 4.031676 4.673267 29 C 7.833086 3.615181 2.350270 4.944157 5.147451 30 C 6.919185 2.342432 3.607214 4.794723 4.710790 31 C 5.598937 1.353145 4.065700 3.683530 3.680830 32 H 7.988153 6.923582 6.819291 4.781731 3.122521 33 H 6.778641 3.420466 5.031767 4.284752 2.135278 34 H 4.104730 4.776693 5.736383 0.976743 3.226663 35 H 2.842043 2.284635 6.223756 3.354869 4.113399 36 H 2.448294 7.240435 10.601748 6.041251 6.839102 37 H 4.419991 8.731472 11.360825 6.578565 7.294715 38 H 6.767160 10.808574 12.676610 7.983860 8.800321 39 H 7.118226 9.742166 9.741305 5.792653 7.451210 40 H 4.921295 7.361809 7.953680 3.615788 5.600793 41 H 6.556095 4.511077 2.589298 2.247397 3.768669 42 H 8.866829 4.503122 2.594367 5.988346 6.116446 43 H 7.359816 2.554423 4.507282 5.764140 5.441627 44 H 4.149885 2.310160 6.143988 3.358791 2.072646 45 H 3.491392 3.838474 6.765821 2.722265 2.042162 46 H 4.205789 4.649471 5.472879 2.618293 5.172281 47 H 3.463380 4.388217 6.570843 3.938012 5.954074 48 H 4.608659 3.470423 4.877697 3.354514 5.254031 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432709 6.421987 0.000000 9 N 9.167884 11.250896 7.627892 0.000000 10 C 1.320751 1.357191 5.724964 9.937439 0.000000 11 C 2.201712 1.320922 5.658063 11.327540 2.085035 12 C 2.430046 3.599429 3.369503 10.037833 3.468639 13 C 3.295629 4.406517 2.967146 10.005779 4.286200 14 C 4.604417 5.890079 2.476140 10.045523 5.721691 15 C 5.732884 6.922345 3.169618 10.357281 6.774184 16 C 4.703134 6.422223 1.304069 8.888478 5.974163 17 C 6.016662 8.029648 2.305341 7.756306 7.332723 18 C 5.229316 7.356197 1.377481 6.858898 6.534018 19 C 8.234069 10.375685 6.482780 1.162331 9.088843 20 C 5.617020 7.854542 2.461083 5.390125 6.837875 21 C 6.532481 8.786115 3.730598 4.829831 7.710061 22 C 7.256498 9.507038 4.874952 3.508159 8.325473 23 C 7.178985 9.386476 5.085957 2.591288 8.153335 24 C 6.353603 8.517314 4.248167 3.509500 7.328907 25 C 5.520172 7.712418 2.867506 4.831651 6.630010 26 C 4.026892 4.366232 4.423737 11.341227 4.654986 27 C 4.401363 4.470752 5.181132 11.509708 4.777736 28 C 5.487559 5.048502 6.530434 12.823736 5.627070 29 C 6.179150 5.509482 7.204390 13.913096 6.302356 30 C 5.919158 5.420657 6.684939 13.783883 6.209287 31 C 4.911711 4.869175 5.359637 12.563988 5.435413 32 H 2.099964 2.150013 6.343742 9.637444 1.081812 33 H 3.230455 2.148390 6.153130 12.272729 3.145201 34 H 3.239204 5.016517 1.915227 8.159877 4.374942 35 H 5.082500 6.127468 3.320759 10.942016 6.139298 36 H 6.885770 8.919587 3.349169 7.712392 8.186266 37 H 6.903015 9.112917 4.071764 5.633644 8.106097 38 H 8.089201 10.321465 5.833796 3.489793 9.127092 39 H 6.612119 8.660290 4.888196 3.492683 7.465577 40 H 5.106341 7.190765 2.519941 5.646308 6.192278 41 H 4.190401 4.534430 4.924464 10.702244 4.578455 42 H 7.126989 6.235598 8.277836 14.915007 7.128078 43 H 6.715601 6.093719 7.445779 14.696236 6.979255 44 H 3.257742 3.958137 4.082525 10.968934 4.115929 45 H 2.515383 4.185040 2.759195 9.212350 3.745356 46 H 5.631207 6.950426 2.986332 9.629684 6.655981 47 H 6.631672 7.912926 3.468295 10.537647 7.735493 48 H 6.078903 6.931774 4.176432 11.319065 6.977634 11 12 13 14 15 11 C 0.000000 12 C 2.521871 0.000000 13 C 3.376541 1.552397 0.000000 14 C 4.787703 2.542295 1.564006 0.000000 15 C 5.880986 3.914509 2.559521 1.532902 0.000000 16 C 5.443590 2.965455 2.519293 1.503169 2.479274 17 C 7.205456 4.782392 4.812476 3.912269 4.669826 18 C 6.664824 4.379518 4.265425 3.667799 4.343457 19 C 10.365985 8.961026 8.922404 8.914773 9.256526 20 C 7.379210 5.359542 5.278034 4.930211 5.474257 21 C 8.372934 6.405181 6.524651 6.142684 6.763635 22 C 9.251390 7.484123 7.590636 7.340284 7.878861 23 C 9.248100 7.672084 7.623007 7.538119 7.927632 24 C 8.357987 6.825602 6.590680 6.593848 6.867440 25 C 7.381005 5.626831 5.335146 5.232168 5.557863 26 C 3.298514 2.514215 1.523577 2.534635 2.995327 27 C 3.715542 3.581479 2.532379 3.619859 3.661987 28 C 4.379193 4.721706 3.806811 4.767106 4.655395 29 C 4.687713 5.080768 4.350507 5.121816 5.094902 30 C 4.358260 4.392346 3.848281 4.420287 4.636208 31 C 3.667637 3.108357 2.562043 3.123455 3.614982 32 H 3.129842 4.455190 5.212029 6.625422 7.624773 33 H 1.081178 2.857385 3.579657 4.861536 5.901362 34 H 4.378964 2.657121 1.921961 2.475972 3.068859 35 H 4.904644 2.737497 2.167647 1.093602 2.154212 36 H 8.124708 5.740388 5.871775 4.948579 5.669387 37 H 8.619687 6.560814 6.817919 6.309390 7.041057 38 H 10.091680 8.347252 8.553586 8.271848 8.857521 39 H 8.604027 7.281117 6.931221 7.069760 7.210100 40 H 6.826535 5.136093 4.615971 4.607004 4.786423 41 H 4.003455 3.821817 2.723782 3.860114 3.813780 42 H 5.520010 6.128683 5.434352 6.172798 6.059309 43 H 5.007388 5.073219 4.697539 5.095315 5.349520 44 H 2.723466 1.091316 2.188169 2.813053 4.223481 45 H 3.300826 1.091453 2.176489 2.731044 4.174187 46 H 6.060771 4.218439 2.781334 2.167862 1.092443 47 H 6.834326 4.708121 3.511275 2.170684 1.092973 48 H 5.862044 4.237242 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735481 6.607680 5.696572 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719643 3.026247 2.501490 3.716134 1.402242 22 C 5.975443 4.403589 3.772378 2.451177 2.423296 23 C 6.322856 5.203690 4.267625 1.428957 2.798838 24 C 5.540657 4.941972 3.762319 2.451604 2.423591 25 C 4.157491 3.762154 2.485095 3.717190 1.401621 26 C 3.860761 6.240898 5.750920 10.286361 6.758525 27 C 4.869058 7.231765 6.548128 10.520067 7.364667 28 C 6.123422 8.524276 7.900750 11.855017 8.744369 29 C 6.573608 8.983662 8.547366 12.904730 9.541986 30 C 5.868580 8.213062 7.959340 12.724440 9.089801 31 C 4.527046 6.851256 6.606908 11.483762 7.761479 32 H 6.758531 7.930710 7.043815 8.882579 7.136752 33 H 5.722538 7.619960 7.213238 11.281424 8.075556 34 H 2.430956 4.179085 3.163855 7.097580 3.775253 35 H 2.118737 4.261010 4.330079 9.797714 5.699552 36 H 3.489918 1.080586 2.214890 6.603706 2.938923 37 H 4.826184 2.738210 2.728271 4.581821 2.162382 38 H 6.863467 5.067061 4.646696 2.673227 3.406842 39 H 6.182877 5.881433 4.632026 2.674418 3.407154 40 H 3.778455 4.032853 2.685236 4.591847 2.151397 41 H 4.886262 7.128788 6.269240 9.755597 6.899045 42 H 7.638088 10.050613 9.624048 13.922547 10.612538 43 H 6.513910 8.773875 8.661447 13.618660 9.866635 44 H 3.379840 5.135996 5.003895 9.875999 6.124075 45 H 2.551910 3.918832 3.530726 8.121776 4.475397 46 H 2.763980 4.793457 4.183917 8.566039 5.079270 47 H 2.689684 4.480808 4.392785 9.428154 5.578145 48 H 3.434282 5.703986 5.399764 10.234439 6.521949 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426822 1.400862 0.000000 25 C 2.414528 2.788912 2.410298 1.385654 0.000000 26 C 8.032240 9.073189 9.026366 7.917275 6.706588 27 C 8.697547 9.605094 9.358693 8.136148 7.051335 28 C 10.080341 10.988205 10.717688 9.473460 8.413027 29 C 10.841517 11.849034 11.704906 10.515443 9.373693 30 C 10.323871 11.431262 11.449933 10.355114 9.124468 31 C 8.970073 10.101217 10.181088 9.138490 7.876141 32 H 7.917214 8.365068 8.089103 7.319527 6.812184 33 H 9.096708 10.059785 10.113529 9.206232 8.149366 34 H 5.106735 6.000203 5.844636 4.726420 3.533593 35 H 6.800750 8.070074 8.397956 7.541054 6.166347 36 H 2.928522 4.248986 5.272020 5.286244 4.290057 37 H 1.085087 2.132822 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158353 3.409018 3.873519 39 H 3.873716 3.409324 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394010 2.142933 1.084233 41 H 8.249595 9.042494 8.664807 7.390226 6.406722 42 H 11.918929 12.915456 12.742525 11.532544 10.412703 43 H 11.054205 12.213804 12.315565 11.266716 10.003453 44 H 7.090844 8.248139 8.557967 7.779330 6.543240 45 H 5.418945 6.518598 6.814157 6.092897 4.902412 46 H 6.434523 7.421080 7.300055 6.144436 4.914845 47 H 6.773557 7.929207 8.084593 7.121573 5.810534 48 H 7.826558 8.928641 8.928150 7.816271 6.534868 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395957 2.380279 2.723385 2.395500 1.384939 32 H 5.626309 5.611798 6.434421 7.199639 7.211711 33 H 3.139102 3.651138 4.059759 4.058453 3.593012 34 H 3.193686 3.609097 4.993778 5.875527 5.632161 35 H 2.761126 4.038796 4.995883 5.052050 4.099010 36 H 7.294958 8.307920 9.595262 10.023948 9.208582 37 H 8.336517 9.142933 10.512573 11.159988 10.517924 38 H 10.052517 10.629914 12.015173 12.846565 12.382697 39 H 8.139611 8.173582 9.456796 10.591379 10.572993 40 H 5.885304 6.113581 7.452945 8.462799 8.305597 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411440 3.870182 3.380227 2.164331 1.084430 44 H 2.738362 3.986807 4.924685 4.980568 4.046574 45 H 3.459716 4.486824 5.711445 6.134234 5.429872 46 H 3.321292 3.651948 4.734082 5.439961 5.222889 47 H 4.004648 4.723699 5.636633 5.958200 5.404406 48 H 2.663040 3.187351 3.924803 4.234177 3.847354 31 32 33 34 35 31 C 0.000000 32 H 6.474736 0.000000 33 H 3.096644 4.161173 0.000000 34 H 4.431782 5.006260 4.955060 0.000000 35 H 2.827929 7.117711 4.774111 3.479571 0.000000 36 H 7.848877 8.734542 8.544514 5.221369 5.204331 37 H 9.140925 8.379610 9.278417 5.636647 6.814500 38 H 11.036700 9.124230 10.903813 7.024761 8.939319 39 H 9.433602 7.367293 9.477118 5.013453 8.079082 40 H 7.116503 6.442515 7.555990 2.745179 5.623869 41 H 3.368759 5.269157 4.209918 3.169421 4.519594 42 H 3.389588 7.981360 4.825467 6.929591 6.059130 43 H 2.135596 8.002026 4.102812 6.553202 4.570974 44 H 2.802976 5.152989 2.684235 3.639716 2.561260 45 H 4.102921 4.594126 3.789910 2.552692 3.023437 46 H 4.246934 7.399132 6.235513 2.645292 3.062039 47 H 4.425975 8.583116 6.822671 3.878724 2.513591 48 H 3.064514 7.871961 5.722041 3.742021 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306248 0.000000 38 H 4.708680 2.457353 0.000000 39 H 6.300843 4.958543 4.304358 0.000000 40 H 4.762376 4.299319 4.957738 2.473262 0.000000 41 H 8.205808 8.805895 10.089062 7.325677 5.423862 42 H 11.086977 12.243168 13.918256 11.567077 9.481697 43 H 9.720079 11.164939 13.133943 11.536928 9.226441 44 H 6.026930 7.105283 9.057704 8.292736 6.097811 45 H 4.824240 5.524292 7.339399 6.662780 4.587178 46 H 5.804911 6.869986 8.446142 6.371970 4.036487 47 H 5.371504 6.958579 8.857951 7.541249 5.154873 48 H 6.700667 8.106392 9.918055 8.081846 5.697025 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953017 2.522813 0.000000 44 H 4.472757 5.980394 4.525142 0.000000 45 H 4.562841 7.193157 6.080593 1.772827 0.000000 46 H 3.490853 6.395501 6.058335 4.762405 4.401566 47 H 4.892013 6.872576 5.984581 4.908074 4.821360 48 H 3.550090 5.131429 4.545190 4.413757 4.734835 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305668 0.0724291 0.0656209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9871505155 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= 0.000024 0.000004 -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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 722. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 3614 3367. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 722. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 3324 1964. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 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 -0.000000053 0.000000110 -0.000000251 2 9 0.000000241 0.000000690 0.000000420 3 9 0.000000119 0.000000839 0.000000172 4 8 -0.000000014 0.000000138 0.000000084 5 7 0.000000471 0.000000019 0.000000455 6 7 0.000000076 -0.000000211 0.000000430 7 7 0.000000377 -0.000000013 0.000000724 8 7 -0.000000140 -0.000000123 -0.000000113 9 7 -0.000000412 -0.000001516 -0.000000765 10 6 0.000000298 -0.000000289 0.000000721 11 6 0.000000224 0.000000118 0.000000681 12 6 0.000000027 0.000000156 0.000000406 13 6 0.000000016 0.000000164 0.000000078 14 6 -0.000000025 0.000000417 -0.000000042 15 6 -0.000000081 0.000000508 -0.000000304 16 6 -0.000000043 0.000000093 -0.000000073 17 6 -0.000000094 -0.000000336 -0.000000138 18 6 -0.000000026 -0.000000277 -0.000000513 19 6 -0.000000339 -0.000001324 -0.000000647 20 6 -0.000000194 -0.000000601 -0.000000408 21 6 -0.000000216 -0.000000826 -0.000000355 22 6 -0.000000389 -0.000001024 -0.000000468 23 6 -0.000000277 -0.000001072 -0.000000670 24 6 -0.000000259 -0.000000824 -0.000000591 25 6 -0.000000284 -0.000000564 -0.000000483 26 6 0.000000076 0.000000548 0.000000225 27 6 0.000000059 0.000000601 0.000000167 28 6 0.000000195 0.000000785 0.000000246 29 6 0.000000176 0.000001019 0.000000363 30 6 0.000000222 0.000000982 0.000000412 31 6 0.000000238 0.000000684 0.000000414 32 1 0.000000303 -0.000000429 0.000000654 33 1 0.000000391 0.000000292 0.000000763 34 1 -0.000000033 -0.000000002 -0.000000174 35 1 0.000000039 0.000000437 0.000000068 36 1 -0.000000199 -0.000000379 -0.000000280 37 1 -0.000000204 -0.000000839 -0.000000335 38 1 -0.000000300 -0.000001254 -0.000000507 39 1 -0.000000321 -0.000000818 -0.000000653 40 1 -0.000000220 -0.000000396 -0.000000440 41 1 0.000000046 0.000000419 0.000000023 42 1 0.000000242 0.000001191 0.000000419 43 1 0.000000300 0.000001110 0.000000531 44 1 0.000000225 0.000000226 0.000000491 45 1 0.000000169 -0.000000109 0.000000242 46 1 -0.000000177 0.000000398 -0.000000385 47 1 -0.000000159 0.000000570 -0.000000388 48 1 -0.000000075 0.000000713 -0.000000208 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001516 RMS 0.000000480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000121 RMS 0.000000035 Search for a local minimum. Step number 237 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 237 DE= 1.96D-11 DEPred=-9.85D-12 R=-1.98D+00 Trust test=-1.98D+00 RLast= 6.74D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00208 0.00314 0.00342 0.00420 0.00693 Eigenvalues --- 0.00849 0.00956 0.01331 0.01483 0.01655 Eigenvalues --- 0.01805 0.01915 0.02037 0.02072 0.02078 Eigenvalues --- 0.02139 0.02150 0.02169 0.02184 0.02194 Eigenvalues --- 0.02203 0.02211 0.02219 0.02236 0.02242 Eigenvalues --- 0.02261 0.02269 0.02286 0.02295 0.02405 Eigenvalues --- 0.02449 0.02500 0.03199 0.04546 0.04780 Eigenvalues --- 0.04888 0.05064 0.05448 0.05546 0.05598 Eigenvalues --- 0.05845 0.05929 0.06537 0.06701 0.07449 Eigenvalues --- 0.07472 0.08510 0.08659 0.09840 0.12720 Eigenvalues --- 0.14921 0.15364 0.15819 0.15903 0.15961 Eigenvalues --- 0.15993 0.16001 0.16002 0.16010 0.16019 Eigenvalues --- 0.16028 0.16098 0.16137 0.16943 0.18126 Eigenvalues --- 0.19091 0.19489 0.20764 0.21668 0.22109 Eigenvalues --- 0.22191 0.22859 0.23070 0.23505 0.23795 Eigenvalues --- 0.24234 0.24562 0.24804 0.24900 0.25010 Eigenvalues --- 0.25114 0.25378 0.25755 0.26233 0.26706 Eigenvalues --- 0.27493 0.28591 0.29548 0.29970 0.30756 Eigenvalues --- 0.32719 0.33564 0.34462 0.34500 0.34552 Eigenvalues --- 0.34685 0.34731 0.34786 0.35066 0.35349 Eigenvalues --- 0.35419 0.35446 0.35482 0.35496 0.35556 Eigenvalues --- 0.35679 0.35915 0.35996 0.36440 0.37006 Eigenvalues --- 0.39749 0.40964 0.41539 0.42242 0.42531 Eigenvalues --- 0.42975 0.44035 0.45490 0.45689 0.46795 Eigenvalues --- 0.46915 0.46964 0.47452 0.47718 0.47839 Eigenvalues --- 0.48076 0.48761 0.49269 0.51544 0.51823 Eigenvalues --- 0.52971 0.54203 0.54352 0.56791 0.59576 Eigenvalues --- 0.62415 0.68012 1.26607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 237 236 235 234 233 232 231 230 229 228 RFO step: Lambda=-2.54858518D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08477194D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001961 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 -0.00000 0.00000 -0.00000 -0.00000 3.27903 R2 3.23777 0.00000 0.00000 0.00000 0.00000 3.23777 R3 2.55707 -0.00000 0.00000 -0.00000 -0.00000 2.55707 R4 2.53667 0.00000 0.00000 -0.00000 -0.00000 2.53667 R5 2.64916 -0.00000 0.00000 0.00000 0.00000 2.64916 R6 1.84578 -0.00000 0.00000 -0.00000 -0.00000 1.84578 R7 2.54818 -0.00000 0.00000 -0.00000 -0.00000 2.54818 R8 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R9 2.72919 0.00000 0.00000 0.00000 0.00000 2.72919 R10 2.49586 0.00000 0.00000 0.00000 0.00000 2.49586 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49618 0.00000 0.00000 0.00000 0.00000 2.49618 R13 2.46433 -0.00000 0.00000 0.00000 0.00000 2.46433 R14 2.60306 -0.00000 0.00000 -0.00000 -0.00000 2.60306 R15 2.19649 0.00000 0.00000 0.00000 0.00000 2.19649 R16 2.04433 0.00000 0.00000 0.00000 0.00000 2.04433 R17 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R18 2.93360 0.00000 0.00000 0.00000 0.00000 2.93361 R19 2.06229 -0.00000 0.00000 -0.00000 -0.00000 2.06229 R20 2.06255 -0.00000 0.00000 -0.00000 -0.00000 2.06255 R21 2.95554 -0.00000 0.00000 -0.00000 -0.00000 2.95554 R22 2.87914 -0.00000 0.00000 -0.00000 -0.00000 2.87914 R23 2.89676 0.00000 0.00000 0.00000 0.00000 2.89676 R24 2.84058 -0.00000 0.00000 0.00000 0.00000 2.84058 R25 2.06661 -0.00000 0.00000 0.00000 0.00000 2.06661 R26 2.06442 -0.00000 0.00000 0.00000 0.00000 2.06442 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06500 -0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59094 0.00000 0.00000 0.00000 0.00000 2.59095 R30 2.04201 0.00000 0.00000 -0.00000 -0.00000 2.04201 R31 2.77577 0.00000 0.00000 0.00000 0.00000 2.77577 R32 2.70034 0.00000 0.00000 0.00000 0.00000 2.70034 R33 2.64985 0.00000 0.00000 0.00000 0.00000 2.64985 R34 2.64868 -0.00000 0.00000 -0.00000 -0.00000 2.64868 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05052 0.00000 0.00000 -0.00000 -0.00000 2.05052 R37 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64725 0.00000 0.00000 -0.00000 -0.00000 2.64725 R40 2.61851 0.00000 0.00000 0.00000 0.00000 2.61851 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 2.63625 -0.00000 0.00000 0.00000 0.00000 2.63625 R44 2.63798 -0.00000 0.00000 -0.00000 -0.00000 2.63798 R45 2.61936 -0.00000 0.00000 -0.00000 -0.00000 2.61936 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61876 0.00000 0.00000 0.00000 0.00000 2.61876 R48 2.62818 0.00000 0.00000 -0.00000 -0.00000 2.62818 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61715 0.00000 0.00000 0.00000 0.00000 2.61715 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56465 -0.00000 0.00000 -0.00000 -0.00000 1.56465 A2 1.85758 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 0.000114 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-9.249686D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963928 7.975237 6.692538 2 9 0 -2.001262 10.812195 2.800646 3 9 0 2.380789 9.369811 -0.041611 4 8 0 1.081695 8.427957 4.472778 5 7 0 1.113061 11.199952 5.092889 6 7 0 2.115474 10.928006 5.952830 7 7 0 2.702493 12.609293 4.559575 8 7 0 -0.488441 7.381189 6.490048 9 7 0 3.763519 4.213862 11.973991 10 6 0 3.041952 11.797876 5.593179 11 6 0 1.480429 12.199214 4.271080 12 6 0 -0.110829 10.433500 5.113687 13 6 0 -0.055747 9.193710 4.181044 14 6 0 -1.351871 8.340594 4.376922 15 6 0 -1.362350 7.116076 3.454840 16 6 0 -1.474213 7.892841 5.806631 17 6 0 -2.183560 7.277739 8.049044 18 6 0 -0.863939 7.032998 7.768804 19 6 0 2.979739 4.694530 11.262892 20 6 0 0.123598 6.439555 8.679949 21 6 0 -0.114772 6.363652 10.059695 22 6 0 0.815693 5.790163 10.909670 23 6 0 2.015252 5.284742 10.389202 24 6 0 2.268876 5.362430 9.013682 25 6 0 1.328763 5.935262 8.172201 26 6 0 0.065414 9.648017 2.731833 27 6 0 1.181926 9.294128 1.974003 28 6 0 1.294465 9.726221 0.661787 29 6 0 0.328217 10.510801 0.052515 30 6 0 -0.790363 10.871020 0.796338 31 6 0 -0.900857 10.438656 2.107409 32 1 0 3.995473 11.851805 6.101318 33 1 0 0.834195 12.593227 3.499017 34 1 0 0.907117 7.988421 5.327388 35 1 0 -2.211777 8.973382 4.140054 36 1 0 -2.733603 7.070144 8.955699 37 1 0 -1.028475 6.771458 10.479522 38 1 0 0.624281 5.738276 11.976022 39 1 0 3.197555 4.971617 8.611799 40 1 0 1.519905 5.989491 7.106329 41 1 0 1.956953 8.682330 2.418510 42 1 0 0.450734 10.829926 -0.976325 43 1 0 -1.578965 11.482782 0.372261 44 1 0 -0.940222 11.085498 4.834443 45 1 0 -0.254944 10.108841 6.145722 46 1 0 -0.479321 6.499204 3.636943 47 1 0 -2.254900 6.511469 3.634827 48 1 0 -1.362590 7.423913 2.406345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911403 0.000000 3 F 8.709742 5.418604 0.000000 4 O 4.636741 4.240900 4.791079 0.000000 5 N 5.438705 3.886353 5.596395 2.840683 0.000000 6 N 5.921684 5.186250 6.199329 3.083748 1.348438 7 N 7.624457 5.333732 5.636369 4.485320 2.190196 8 N 2.553808 5.260429 7.406056 2.762323 4.370334 9 N 9.343459 12.685462 13.148020 9.012157 10.157753 10 C 7.203593 5.848402 6.171182 4.056385 2.080486 11 C 6.592250 4.025937 5.235979 3.797638 1.344936 12 C 4.083627 3.011197 5.823804 2.419728 1.444226 13 C 4.031105 2.882710 4.878374 1.401878 2.494510 14 C 2.845048 3.002527 5.874987 2.437019 3.842451 15 C 3.712937 3.807555 5.596033 2.954756 5.048654 16 C 1.735187 4.223310 7.158520 2.932265 4.259155 17 C 1.713355 6.330189 9.522013 4.977406 5.915261 18 C 2.540889 6.344953 8.774482 4.073720 5.332219 19 C 8.184030 11.569174 12.247807 7.977888 9.158272 20 C 3.980067 7.628971 9.473484 4.750998 6.042137 21 C 4.696024 8.720216 10.830567 6.075075 7.040350 22 C 6.069949 9.945467 11.627293 6.961487 7.949163 23 C 6.759906 10.211332 11.208178 6.764274 7.990907 24 C 6.292591 9.302464 9.903028 5.605949 7.126373 25 C 4.977760 7.982928 8.964909 4.467696 6.102922 26 C 5.259496 2.373014 3.623582 2.356324 3.013413 27 C 6.418112 3.622230 2.346423 2.646540 3.655729 28 C 7.587479 4.076257 1.342347 4.031676 4.673270 29 C 7.833085 3.615181 2.350270 4.944157 5.147454 30 C 6.919186 2.342432 3.607214 4.794723 4.710793 31 C 5.598938 1.353145 4.065700 3.683530 3.680832 32 H 7.988153 6.923587 6.819316 4.781734 3.122521 33 H 6.778654 3.420469 5.031741 4.284734 2.135278 34 H 4.104729 4.776692 5.736383 0.976743 3.226660 35 H 2.842042 2.284636 6.223756 3.354870 4.113399 36 H 2.448293 7.240438 10.601748 6.041253 6.839111 37 H 4.419989 8.731495 11.360843 6.578585 7.294762 38 H 6.767159 10.808591 12.676626 7.983876 8.800360 39 H 7.118228 9.742153 9.741289 5.792637 7.451174 40 H 4.921298 7.361792 7.953661 3.615762 5.600747 41 H 6.556094 4.511077 2.589298 2.247398 3.768670 42 H 8.866828 4.503122 2.594368 5.988346 6.116450 43 H 7.359817 2.554423 4.507282 5.764140 5.441629 44 H 4.149895 2.310158 6.143989 3.358791 2.072647 45 H 3.491399 3.838471 6.765822 2.722264 2.042161 46 H 4.205783 4.649471 5.472876 2.618296 5.172281 47 H 3.463371 4.388215 6.570839 3.938014 5.954073 48 H 4.608654 3.470422 4.877694 3.354516 5.254031 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432707 6.421982 0.000000 9 N 9.167888 11.250893 7.627893 0.000000 10 C 1.320751 1.357191 5.724960 9.937438 0.000000 11 C 2.201712 1.320922 5.658060 11.327541 2.085035 12 C 2.430045 3.599430 3.369505 10.037840 3.468639 13 C 3.295634 4.406515 2.967147 10.005783 4.286203 14 C 4.604418 5.890078 2.476140 10.045525 5.721691 15 C 5.732890 6.922342 3.169619 10.357283 6.774187 16 C 4.703132 6.422222 1.304069 8.888479 5.974161 17 C 6.016664 8.029655 2.305341 7.756307 7.332726 18 C 5.229316 7.356198 1.377481 6.858899 6.534017 19 C 8.234072 10.375683 6.482781 1.162331 9.088841 20 C 5.617022 7.854543 2.461083 5.390125 6.837875 21 C 6.532508 8.786144 3.730601 4.829831 7.710088 22 C 7.256523 9.507063 4.874955 3.508159 8.325498 23 C 7.178988 9.386474 5.085958 2.591288 8.153334 24 C 6.353581 8.517284 4.248166 3.509500 7.328878 25 C 5.520147 7.712386 2.867503 4.831652 6.629978 26 C 4.026902 4.366232 4.423737 11.341230 4.654995 27 C 4.401378 4.470752 5.181131 11.509712 4.777748 28 C 5.487575 5.048504 6.530434 12.823740 5.627085 29 C 6.179164 5.509487 7.204390 13.913099 6.302371 30 C 5.919168 5.420663 6.684939 13.783886 6.209298 31 C 4.911718 4.869180 5.359638 12.563992 5.435422 32 H 2.099964 2.150013 6.343737 9.637441 1.081812 33 H 3.230455 2.148390 6.153128 12.272730 3.145201 34 H 3.239207 5.016509 1.915226 8.159881 4.374941 35 H 5.082500 6.127470 3.320759 10.942018 6.139299 36 H 6.885772 8.919597 3.349169 7.712394 8.186269 37 H 6.903060 9.112969 4.071770 5.633644 8.106145 38 H 8.089239 10.321508 5.833800 3.489793 9.127133 39 H 6.612079 8.660237 4.888193 3.492684 7.465526 40 H 5.106290 7.190706 2.519936 5.646308 6.192219 41 H 4.190419 4.534427 4.924463 10.702248 4.578468 42 H 7.127003 6.235604 8.277836 14.915011 7.128094 43 H 6.715609 6.093727 7.445779 14.696240 6.979265 44 H 3.257740 3.958140 4.082528 10.968942 4.115929 45 H 2.515377 4.185040 2.759197 9.212358 3.745353 46 H 5.631215 6.950422 2.986334 9.629686 6.655985 47 H 6.631675 7.912924 3.468297 10.537648 7.735495 48 H 6.078910 6.931772 4.176433 11.319066 6.977639 11 12 13 14 15 11 C 0.000000 12 C 2.521871 0.000000 13 C 3.376536 1.552397 0.000000 14 C 4.787700 2.542295 1.564006 0.000000 15 C 5.880981 3.914509 2.559521 1.532902 0.000000 16 C 5.443590 2.965457 2.519293 1.503169 2.479273 17 C 7.205466 4.782401 4.812479 3.912269 4.669821 18 C 6.664828 4.379524 4.265428 3.667799 4.343455 19 C 10.365986 8.961033 8.922408 8.914775 9.256527 20 C 7.379213 5.359549 5.278037 4.930212 5.474256 21 C 8.372963 6.405206 6.524665 6.142688 6.763630 22 C 9.251416 7.484146 7.590649 7.340288 7.878858 23 C 9.248102 7.672091 7.623011 7.538120 7.927632 24 C 8.357963 6.825592 6.590673 6.593846 6.867445 25 C 7.380979 5.626818 5.335137 5.232166 5.557869 26 C 3.298509 2.514215 1.523577 2.534634 2.995325 27 C 3.715533 3.581480 2.532380 3.619858 3.661985 28 C 4.379186 4.721707 3.806811 4.767105 4.655392 29 C 4.687710 5.080768 4.350507 5.121815 5.094899 30 C 4.358260 4.392345 3.848281 4.420286 4.636206 31 C 3.667636 3.108356 2.562043 3.123455 3.614981 32 H 3.129842 4.455190 5.212034 6.625423 7.624778 33 H 1.081178 2.857386 3.579647 4.861532 5.901351 34 H 4.378955 2.657121 1.921960 2.475972 3.068860 35 H 4.904645 2.737497 2.167646 1.093602 2.154212 36 H 8.124720 5.740397 5.871778 4.948578 5.669382 37 H 8.619738 6.560854 6.817942 6.309397 7.041050 38 H 10.091722 8.347284 8.553604 8.271853 8.857515 39 H 8.603983 7.281096 6.931207 7.069757 7.210108 40 H 6.826482 5.136062 4.615950 4.606999 4.786434 41 H 4.003444 3.821818 2.723783 3.860113 3.813778 42 H 5.520008 6.128683 5.434352 6.172796 6.059306 43 H 5.007390 5.073218 4.697539 5.095315 5.349518 44 H 2.723471 1.091316 2.188170 2.813055 4.223483 45 H 3.300828 1.091452 2.176489 2.731043 4.174186 46 H 6.060764 4.218441 2.781335 2.167862 1.092443 47 H 6.834322 4.708121 3.511275 2.170683 1.092973 48 H 5.862038 4.237242 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735482 6.607680 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719646 3.026244 2.501491 3.716134 1.402242 22 C 5.975445 4.403587 3.772379 2.451177 2.423296 23 C 6.322856 5.203691 4.267626 1.428957 2.798839 24 C 5.540657 4.941975 3.762320 2.451604 2.423591 25 C 4.157489 3.762157 2.485095 3.717191 1.401621 26 C 3.860761 6.240900 5.750922 10.286365 6.758527 27 C 4.869057 7.231766 6.548129 10.520071 7.364669 28 C 6.123421 8.524277 7.900750 11.855020 8.744371 29 C 6.573607 8.983662 8.547366 12.904733 9.541987 30 C 5.868580 8.213063 7.959341 12.724443 9.089803 31 C 4.527046 6.851259 6.606910 11.483766 7.761481 32 H 6.758528 7.930710 7.043813 8.882576 7.136750 33 H 5.722539 7.619974 7.213244 11.281425 8.075561 34 H 2.430955 4.179086 3.163857 7.097584 3.775255 35 H 2.118737 4.261009 4.330079 9.797716 5.699552 36 H 3.489918 1.080586 2.214891 6.603707 2.938924 37 H 4.826189 2.738204 2.728272 4.581821 2.162382 38 H 6.863470 5.067057 4.646696 2.673227 3.406842 39 H 6.182875 5.881436 4.632026 2.674419 3.407154 40 H 3.778452 4.032858 2.685236 4.591847 2.151397 41 H 4.886261 7.128789 6.269240 9.755600 6.899046 42 H 7.638087 10.050613 9.624049 13.922550 10.612540 43 H 6.513910 8.773877 8.661449 13.618664 9.866637 44 H 3.379844 5.136007 5.003903 9.876007 6.124084 45 H 2.551911 3.918842 3.530733 8.121784 4.475405 46 H 2.763979 4.793452 4.183915 8.566040 5.079269 47 H 2.689683 4.480801 4.392782 9.428154 5.578143 48 H 3.434282 5.703981 5.399762 10.234441 6.521949 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426822 1.400862 0.000000 25 C 2.414528 2.788911 2.410298 1.385655 0.000000 26 C 8.032253 9.073201 9.026369 7.917268 6.706580 27 C 8.697559 9.605105 9.358695 8.136141 7.051326 28 C 10.080352 10.988216 10.717690 9.473453 8.413018 29 C 10.841528 11.849045 11.704909 10.515436 9.373685 30 C 10.323884 11.431273 11.449936 10.355108 9.124460 31 C 8.970086 10.101229 10.181091 9.138484 7.876133 32 H 7.917240 8.365091 8.089100 7.319494 6.812150 33 H 9.096738 10.059811 10.113531 9.206209 8.149341 34 H 5.106747 6.000214 5.844639 4.726414 3.533584 35 H 6.800755 8.070078 8.397958 7.541053 6.166345 36 H 2.928517 4.248983 5.272022 5.286250 4.290063 37 H 1.085087 2.132821 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158354 3.409018 3.873519 39 H 3.873716 3.409324 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394009 2.142933 1.084233 41 H 8.249607 9.042505 8.664810 7.390218 6.406713 42 H 11.918940 12.915467 12.742527 11.532537 10.412695 43 H 11.054218 12.213816 12.315568 11.266710 10.003446 44 H 7.090870 8.248162 8.557975 7.779322 6.543229 45 H 5.418973 6.518623 6.814165 6.092888 4.902398 46 H 6.434517 7.421075 7.300056 6.144442 4.914852 47 H 6.773546 7.929197 8.084593 7.121582 5.810544 48 H 7.826555 8.928638 8.928151 7.816275 6.534873 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395956 2.380279 2.723385 2.395500 1.384939 32 H 5.626320 5.611816 6.434442 7.199659 7.211725 33 H 3.139086 3.651115 4.059735 4.058435 3.593002 34 H 3.193686 3.609096 4.993778 5.875526 5.632160 35 H 2.761126 4.038796 4.995883 5.052050 4.099010 36 H 7.294960 8.307921 9.595262 10.023949 9.208584 37 H 8.336538 9.142953 10.512592 11.160008 10.517945 38 H 10.052534 10.629931 12.015189 12.846582 12.382714 39 H 8.139596 8.173567 9.456781 10.591365 10.572979 40 H 5.885284 6.113560 7.452925 8.462780 8.305579 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411440 3.870182 3.380227 2.164331 1.084429 44 H 2.738362 3.986808 4.924685 4.980568 4.046573 45 H 3.459715 4.486824 5.711446 6.134234 5.429871 46 H 3.321292 3.651946 4.734080 5.439959 5.222888 47 H 4.004646 4.723696 5.636630 5.958197 5.404403 48 H 2.663039 3.187348 3.924800 4.234173 3.847352 31 32 33 34 35 31 C 0.000000 32 H 6.474747 0.000000 33 H 3.096636 4.161173 0.000000 34 H 4.431781 5.006260 4.955048 0.000000 35 H 2.827930 7.117712 4.774112 3.479570 0.000000 36 H 7.848879 8.734542 8.544531 5.221371 5.204330 37 H 9.140946 8.379657 9.278469 5.636666 6.814508 38 H 11.036718 9.124271 10.903854 7.024776 8.939325 39 H 9.433588 7.367236 9.477075 5.013439 8.079078 40 H 7.116485 6.442454 7.555940 2.745153 5.623863 41 H 3.368759 5.269176 4.209893 3.169421 4.519594 42 H 3.389588 7.981381 4.825449 6.929591 6.059130 43 H 2.135596 8.002040 4.102808 6.553201 4.570974 44 H 2.802975 5.152988 2.684244 3.639717 2.561261 45 H 4.102920 4.594121 3.789914 2.552692 3.023435 46 H 4.246934 7.399139 6.235500 2.645294 3.062039 47 H 4.425973 8.583119 6.822664 3.878725 2.513590 48 H 3.064512 7.871969 5.722028 3.742022 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306233 0.000000 38 H 4.708673 2.457352 0.000000 39 H 6.300850 4.958543 4.304358 0.000000 40 H 4.762385 4.299319 4.957738 2.473261 0.000000 41 H 8.205808 8.805914 10.089078 7.325661 5.423839 42 H 11.086977 12.243188 13.918273 11.567063 9.481679 43 H 9.720081 11.164960 13.133960 11.536915 9.226425 44 H 6.026942 7.105324 9.057736 8.292717 6.097784 45 H 4.824251 5.524336 7.339432 6.662759 4.587145 46 H 5.804905 6.869977 8.446134 6.371980 4.036502 47 H 5.371495 6.958560 8.857937 7.541264 5.154895 48 H 6.700661 8.106387 9.918051 8.081852 5.697033 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953017 2.522812 0.000000 44 H 4.472759 5.980394 4.525141 0.000000 45 H 4.562842 7.193157 6.080592 1.772827 0.000000 46 H 3.490852 6.395498 6.058334 4.762407 4.401567 47 H 4.892011 6.872572 5.984579 4.908075 4.821359 48 H 3.550088 5.131426 4.545188 4.413758 4.734834 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305668 0.0724291 0.0656209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9869540517 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= -0.000024 -0.000004 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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1648. Iteration 1 A*A^-1 deviation from orthogonality is 3.38D-15 for 3009 2537. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 213. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2450 1406. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 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 -0.000000005 -0.000000014 0.000000015 2 9 0.000000187 0.000000701 0.000000407 3 9 0.000000092 0.000000862 0.000000189 4 8 0.000000046 0.000000131 -0.000000147 5 7 -0.000000032 0.000000010 0.000000478 6 7 0.000000360 -0.000000319 0.000000567 7 7 0.000000271 -0.000000108 0.000000850 8 7 0.000000046 -0.000000177 -0.000000266 9 7 -0.000000454 -0.000001483 -0.000000811 10 6 0.000000285 -0.000000166 0.000000496 11 6 0.000000516 0.000000182 0.000000701 12 6 0.000000257 0.000000034 0.000000289 13 6 0.000000130 0.000000366 0.000000176 14 6 0.000000037 0.000000269 -0.000000083 15 6 -0.000000126 0.000000525 -0.000000249 16 6 -0.000000240 0.000000152 -0.000000236 17 6 -0.000000118 -0.000000206 -0.000000382 18 6 -0.000000346 -0.000000373 0.000000019 19 6 -0.000000216 -0.000001406 -0.000000560 20 6 -0.000000217 -0.000000555 -0.000000381 21 6 -0.000000233 -0.000000795 -0.000000496 22 6 -0.000000304 -0.000001022 -0.000000507 23 6 -0.000000413 -0.000001016 -0.000000572 24 6 -0.000000316 -0.000000824 -0.000000691 25 6 -0.000000253 -0.000000596 -0.000000462 26 6 0.000000142 0.000000511 0.000000215 27 6 0.000000164 0.000000545 0.000000098 28 6 0.000000086 0.000000844 0.000000198 29 6 0.000000248 0.000000989 0.000000397 30 6 0.000000276 0.000000946 0.000000414 31 6 0.000000108 0.000000801 0.000000265 32 1 0.000000249 -0.000000447 0.000000641 33 1 0.000000339 0.000000335 0.000000771 34 1 -0.000000079 -0.000000073 0.000000025 35 1 0.000000046 0.000000495 0.000000063 36 1 -0.000000087 -0.000000386 -0.000000346 37 1 -0.000000157 -0.000000801 -0.000000337 38 1 -0.000000266 -0.000001227 -0.000000500 39 1 -0.000000310 -0.000000863 -0.000000625 40 1 -0.000000232 -0.000000427 -0.000000490 41 1 0.000000030 0.000000429 0.000000067 42 1 0.000000250 0.000001183 0.000000450 43 1 0.000000288 0.000001109 0.000000545 44 1 0.000000212 0.000000234 0.000000447 45 1 0.000000103 -0.000000067 0.000000357 46 1 -0.000000136 0.000000416 -0.000000378 47 1 -0.000000163 0.000000557 -0.000000395 48 1 -0.000000066 0.000000725 -0.000000227 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001483 RMS 0.000000482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000174 RMS 0.000000045 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= -3.14D-11 DEPred=-9.25D-12 R= 3.39D+00 Trust test= 3.39D+00 RLast= 6.56D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00208 0.00314 0.00342 0.00420 0.00693 Eigenvalues --- 0.00849 0.00956 0.01331 0.01483 0.01655 Eigenvalues --- 0.01805 0.01915 0.02037 0.02072 0.02078 Eigenvalues --- 0.02139 0.02150 0.02169 0.02184 0.02194 Eigenvalues --- 0.02203 0.02211 0.02219 0.02236 0.02242 Eigenvalues --- 0.02261 0.02269 0.02286 0.02295 0.02405 Eigenvalues --- 0.02449 0.02500 0.03199 0.04546 0.04780 Eigenvalues --- 0.04888 0.05064 0.05448 0.05546 0.05598 Eigenvalues --- 0.05845 0.05929 0.06537 0.06701 0.07449 Eigenvalues --- 0.07472 0.08510 0.08659 0.09840 0.12720 Eigenvalues --- 0.14921 0.15364 0.15819 0.15903 0.15961 Eigenvalues --- 0.15993 0.16001 0.16002 0.16010 0.16019 Eigenvalues --- 0.16028 0.16098 0.16137 0.16943 0.18126 Eigenvalues --- 0.19091 0.19489 0.20764 0.21668 0.22109 Eigenvalues --- 0.22191 0.22859 0.23070 0.23505 0.23795 Eigenvalues --- 0.24234 0.24562 0.24804 0.24900 0.25010 Eigenvalues --- 0.25114 0.25378 0.25755 0.26233 0.26706 Eigenvalues --- 0.27493 0.28591 0.29548 0.29970 0.30756 Eigenvalues --- 0.32719 0.33564 0.34462 0.34500 0.34552 Eigenvalues --- 0.34685 0.34731 0.34786 0.35066 0.35349 Eigenvalues --- 0.35419 0.35446 0.35482 0.35496 0.35556 Eigenvalues --- 0.35679 0.35915 0.35996 0.36440 0.37006 Eigenvalues --- 0.39749 0.40964 0.41539 0.42242 0.42531 Eigenvalues --- 0.42975 0.44035 0.45490 0.45689 0.46795 Eigenvalues --- 0.46915 0.46964 0.47452 0.47718 0.47839 Eigenvalues --- 0.48076 0.48761 0.49269 0.51544 0.51823 Eigenvalues --- 0.52971 0.54203 0.54352 0.56791 0.59576 Eigenvalues --- 0.62415 0.68012 1.26607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 238 237 236 235 234 233 232 231 230 229 RFO step: Lambda=-3.38956780D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08477190D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002166 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 0.00000 0.00000 0.00000 0.00000 3.27903 R2 3.23777 -0.00000 0.00000 -0.00000 -0.00000 3.23777 R3 2.55707 0.00000 0.00000 0.00000 0.00000 2.55707 R4 2.53667 -0.00000 0.00000 0.00000 0.00000 2.53667 R5 2.64916 0.00000 0.00000 -0.00000 -0.00000 2.64916 R6 1.84578 0.00000 0.00000 0.00000 0.00000 1.84578 R7 2.54818 0.00000 0.00000 0.00000 0.00000 2.54818 R8 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R9 2.72919 -0.00000 0.00000 -0.00000 -0.00000 2.72919 R10 2.49586 0.00000 0.00000 -0.00000 -0.00000 2.49586 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49618 -0.00000 0.00000 -0.00000 -0.00000 2.49618 R13 2.46433 0.00000 0.00000 0.00000 0.00000 2.46433 R14 2.60306 0.00000 0.00000 0.00000 0.00000 2.60306 R15 2.19649 -0.00000 0.00000 -0.00000 -0.00000 2.19649 R16 2.04433 -0.00000 0.00000 -0.00000 -0.00000 2.04433 R17 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R18 2.93361 -0.00000 0.00000 -0.00000 -0.00000 2.93360 R19 2.06229 0.00000 0.00000 0.00000 0.00000 2.06229 R20 2.06255 0.00000 0.00000 0.00000 0.00000 2.06255 R21 2.95554 0.00000 0.00000 0.00000 0.00000 2.95554 R22 2.87914 0.00000 0.00000 0.00000 0.00000 2.87914 R23 2.89676 -0.00000 0.00000 -0.00000 -0.00000 2.89676 R24 2.84058 0.00000 0.00000 -0.00000 -0.00000 2.84058 R25 2.06661 0.00000 0.00000 0.00000 0.00000 2.06661 R26 2.06442 0.00000 0.00000 0.00000 0.00000 2.06442 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59095 -0.00000 0.00000 -0.00000 -0.00000 2.59094 R30 2.04201 -0.00000 0.00000 -0.00000 -0.00000 2.04201 R31 2.77577 -0.00000 0.00000 -0.00000 -0.00000 2.77577 R32 2.70034 0.00000 0.00000 0.00000 0.00000 2.70034 R33 2.64985 -0.00000 0.00000 -0.00000 -0.00000 2.64985 R34 2.64868 0.00000 0.00000 0.00000 0.00000 2.64868 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05052 -0.00000 0.00000 0.00000 0.00000 2.05052 R37 2.64918 0.00000 0.00000 -0.00000 -0.00000 2.64918 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64725 0.00000 0.00000 0.00000 0.00000 2.64725 R40 2.61851 0.00000 0.00000 -0.00000 -0.00000 2.61851 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 2.63625 0.00000 0.00000 0.00000 0.00000 2.63625 R44 2.63798 0.00000 0.00000 0.00000 0.00000 2.63798 R45 2.61936 -0.00000 0.00000 0.00000 0.00000 2.61936 R46 2.04628 0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61876 -0.00000 0.00000 -0.00000 -0.00000 2.61876 R48 2.62818 -0.00000 0.00000 0.00000 0.00000 2.62818 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61715 -0.00000 0.00000 -0.00000 -0.00000 2.61715 R51 2.04927 -0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56465 0.00000 0.00000 0.00000 0.00000 1.56465 A2 1.85758 -0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.01441 D103 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D104 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D105 -0.01260 -0.00000 0.00000 -0.00000 -0.00000 -0.01260 D106 3.12606 -0.00000 0.00000 -0.00000 -0.00000 3.12606 D107 -3.13848 -0.00000 0.00000 0.00000 0.00000 -3.13848 D108 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D109 3.14106 -0.00000 0.00000 -0.00000 -0.00000 3.14106 D110 -0.00037 -0.00000 0.00000 -0.00000 -0.00000 -0.00037 D111 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D112 -3.14090 0.00000 0.00000 0.00000 0.00000 -3.14090 D113 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14117 D114 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D115 0.00026 -0.00000 0.00000 -0.00000 -0.00000 0.00026 D116 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D117 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D118 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D120 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D121 3.13842 -0.00000 0.00000 -0.00000 -0.00000 3.13842 D122 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D123 -0.00389 0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14058 0.00000 0.00000 0.00000 0.00000 3.14058 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 0.000022 0.000004 NO Predicted change in Energy=-1.119581D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963928 7.975236 6.692536 2 9 0 -2.001263 10.812189 2.800645 3 9 0 2.380801 9.369825 -0.041603 4 8 0 1.081696 8.427953 4.472778 5 7 0 1.113053 11.199952 5.092893 6 7 0 2.115475 10.928000 5.952822 7 7 0 2.702474 12.609307 4.559583 8 7 0 -0.488442 7.381180 6.490044 9 7 0 3.763518 4.213862 11.973989 10 6 0 3.041946 11.797878 5.593173 11 6 0 1.480409 12.199226 4.271093 12 6 0 -0.110832 10.433493 5.113691 13 6 0 -0.055746 9.193706 4.181044 14 6 0 -1.351869 8.340587 4.376918 15 6 0 -1.362343 7.116070 3.454836 16 6 0 -1.474214 7.892834 5.806626 17 6 0 -2.183559 7.277742 8.049043 18 6 0 -0.863940 7.032996 7.768802 19 6 0 2.979738 4.694529 11.262891 20 6 0 0.123598 6.439554 8.679947 21 6 0 -0.114756 6.363688 10.059698 22 6 0 0.815710 5.790199 10.909673 23 6 0 2.015251 5.284741 10.389201 24 6 0 2.268858 5.362393 9.013675 25 6 0 1.328745 5.935225 8.172194 26 6 0 0.065417 9.648017 2.731834 27 6 0 1.181932 9.294133 1.974007 28 6 0 1.294474 9.726231 0.661792 29 6 0 0.328225 10.510808 0.052519 30 6 0 -0.790359 10.871022 0.796340 31 6 0 -0.900855 10.438655 2.107410 32 1 0 3.995471 11.851805 6.101304 33 1 0 0.834166 12.593247 3.499042 34 1 0 0.907118 7.988416 5.327387 35 1 0 -2.211776 8.973374 4.140048 36 1 0 -2.733600 7.070149 8.955700 37 1 0 -1.028444 6.771524 10.479527 38 1 0 0.624312 5.738341 11.976029 39 1 0 3.197524 4.971551 8.611789 40 1 0 1.519874 5.989426 7.106317 41 1 0 1.956959 8.682337 2.418515 42 1 0 0.450743 10.829937 -0.976320 43 1 0 -1.578961 11.482783 0.372262 44 1 0 -0.940228 11.085488 4.834447 45 1 0 -0.254948 10.108832 6.145725 46 1 0 -0.479312 6.499201 3.636940 47 1 0 -2.254892 6.511460 3.634819 48 1 0 -1.362581 7.423908 2.406341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911400 0.000000 3 F 8.709744 5.418604 0.000000 4 O 4.636740 4.240901 4.791078 0.000000 5 N 5.438697 3.886351 5.596392 2.840688 0.000000 6 N 5.921683 5.186247 6.199310 3.083742 1.348438 7 N 7.624448 5.333726 5.636367 4.485329 2.190196 8 N 2.553808 5.260429 7.406057 2.762323 4.370336 9 N 9.343459 12.685459 13.148017 9.012154 10.157751 10 C 7.203590 5.848397 6.171164 4.056385 2.080486 11 C 6.592239 4.025932 5.235987 3.797651 1.344937 12 C 4.083618 3.011199 5.823803 2.419728 1.444225 13 C 4.031102 2.882711 4.878374 1.401878 2.494510 14 C 2.845049 3.002527 5.874988 2.437019 3.842451 15 C 3.712943 3.807556 5.596036 2.954754 5.048655 16 C 1.735187 4.223309 7.158522 2.932266 4.259154 17 C 1.713355 6.330184 9.522014 4.977404 5.915252 18 C 2.540889 6.344950 8.774483 4.073718 5.332215 19 C 8.184030 11.569172 12.247804 7.977885 9.158270 20 C 3.980067 7.628968 9.473483 4.750995 6.042132 21 C 4.696024 8.720202 10.830556 6.075061 7.040320 22 C 6.069950 9.945454 11.627282 6.961474 7.949137 23 C 6.759905 10.211329 11.208176 6.764271 7.990904 24 C 6.292590 9.302470 9.903036 5.605958 7.126396 25 C 4.977758 7.982937 8.964919 4.467707 6.102948 26 C 5.259495 2.373014 3.623582 2.356324 3.013411 27 C 6.418113 3.622230 2.346423 2.646539 3.655727 28 C 7.587480 4.076257 1.342347 4.031676 4.673267 29 C 7.833085 3.615181 2.350270 4.944157 5.147450 30 C 6.919185 2.342432 3.607214 4.794723 4.710790 31 C 5.598937 1.353145 4.065700 3.683530 3.680830 32 H 7.988153 6.923581 6.819289 4.781731 3.122521 33 H 6.778639 3.420465 5.031768 4.284753 2.135278 34 H 4.104729 4.776693 5.736383 0.976743 3.226664 35 H 2.842043 2.284635 6.223756 3.354870 4.113399 36 H 2.448294 7.240434 10.601748 6.041251 6.839100 37 H 4.419991 8.731471 11.360823 6.578563 7.294711 38 H 6.767160 10.808573 12.676609 7.983858 8.800319 39 H 7.118226 9.742167 9.741306 5.792655 7.451216 40 H 4.921294 7.361811 7.953682 3.615791 5.600800 41 H 6.556095 4.511077 2.589298 2.247397 3.768669 42 H 8.866829 4.503122 2.594367 5.988346 6.116446 43 H 7.359815 2.554423 4.507282 5.764140 5.441626 44 H 4.149882 2.310160 6.143989 3.358791 2.072646 45 H 3.491391 3.838475 6.765821 2.722264 2.042162 46 H 4.205790 4.649472 5.472879 2.618292 5.172281 47 H 3.463382 4.388217 6.570843 3.938012 5.954074 48 H 4.608660 3.470423 4.877697 3.354513 5.254031 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432710 6.421988 0.000000 9 N 9.167887 11.250900 7.627892 0.000000 10 C 1.320751 1.357191 5.724966 9.937444 0.000000 11 C 2.201712 1.320921 5.658064 11.327543 2.085035 12 C 2.430046 3.599429 3.369503 10.037834 3.468639 13 C 3.295629 4.406517 2.967146 10.005780 4.286200 14 C 4.604417 5.890079 2.476140 10.045524 5.721691 15 C 5.732884 6.922345 3.169618 10.357280 6.774184 16 C 4.703134 6.422224 1.304069 8.888478 5.974163 17 C 6.016662 8.029647 2.305341 7.756307 7.332723 18 C 5.229317 7.356198 1.377481 6.858898 6.534019 19 C 8.234072 10.375689 6.482780 1.162331 9.088847 20 C 5.617022 7.854544 2.461082 5.390125 6.837877 21 C 6.532481 8.786114 3.730598 4.829832 7.710060 22 C 7.256498 9.507038 4.874952 3.508159 8.325473 23 C 7.178988 9.386479 5.085957 2.591289 8.153339 24 C 6.353608 8.517320 4.248167 3.509500 7.328913 25 C 5.520178 7.712423 2.867505 4.831652 6.630016 26 C 4.026892 4.366231 4.423737 11.341227 4.654985 27 C 4.401362 4.470752 5.181132 11.509709 4.777735 28 C 5.487558 5.048501 6.530434 12.823736 5.627069 29 C 6.179149 5.509481 7.204390 13.913096 6.302355 30 C 5.919157 5.420656 6.684939 13.783883 6.209285 31 C 4.911710 4.869174 5.359638 12.563989 5.435412 32 H 2.099964 2.150013 6.343744 9.637449 1.081812 33 H 3.230455 2.148390 6.153131 12.272731 3.145201 34 H 3.239205 5.016519 1.915227 8.159878 4.374944 35 H 5.082500 6.127468 3.320759 10.942017 6.139298 36 H 6.885770 8.919586 3.349169 7.712392 8.186265 37 H 6.903012 9.112914 4.071764 5.633645 8.106094 38 H 8.089200 10.321463 5.833796 3.489794 9.127091 39 H 6.612126 8.660298 4.888196 3.492683 7.465586 40 H 5.106349 7.190773 2.519942 5.646309 6.192287 41 H 4.190400 4.534430 4.924464 10.702244 4.578455 42 H 7.126987 6.235596 8.277836 14.915007 7.128076 43 H 6.715600 6.093717 7.445779 14.696237 6.979253 44 H 3.257743 3.958137 4.082524 10.968935 4.115929 45 H 2.515383 4.185040 2.759195 9.212351 3.745357 46 H 5.631207 6.950426 2.986331 9.629683 6.655981 47 H 6.631672 7.912926 3.468295 10.537646 7.735493 48 H 6.078903 6.931774 4.176431 11.319063 6.977634 11 12 13 14 15 11 C 0.000000 12 C 2.521871 0.000000 13 C 3.376541 1.552397 0.000000 14 C 4.787703 2.542295 1.564006 0.000000 15 C 5.880986 3.914509 2.559521 1.532902 0.000000 16 C 5.443590 2.965454 2.519293 1.503169 2.479274 17 C 7.205455 4.782391 4.812476 3.912269 4.669826 18 C 6.664824 4.379517 4.265425 3.667799 4.343456 19 C 10.365987 8.961027 8.922405 8.914773 9.256525 20 C 7.379211 5.359542 5.278034 4.930211 5.474256 21 C 8.372932 6.405179 6.524650 6.142684 6.763635 22 C 9.251389 7.484122 7.590635 7.340284 7.878861 23 C 9.248102 7.672085 7.623007 7.538119 7.927630 24 C 8.357992 6.825604 6.590680 6.593847 6.867438 25 C 7.381010 5.626833 5.335147 5.232168 5.557861 26 C 3.298514 2.514215 1.523578 2.534635 2.995327 27 C 3.715542 3.581479 2.532380 3.619859 3.661987 28 C 4.379193 4.721706 3.806811 4.767106 4.655395 29 C 4.687713 5.080768 4.350507 5.121816 5.094902 30 C 4.358259 4.392346 3.848281 4.420287 4.636209 31 C 3.667636 3.108357 2.562043 3.123455 3.614983 32 H 3.129842 4.455190 5.212029 6.625422 7.624773 33 H 1.081178 2.857384 3.579657 4.861536 5.901362 34 H 4.378966 2.657121 1.921961 2.475972 3.068858 35 H 4.904643 2.737497 2.167647 1.093602 2.154213 36 H 8.124706 5.740386 5.871774 4.948579 5.669388 37 H 8.619683 6.560810 6.817917 6.309390 7.041058 38 H 10.091678 8.347250 8.553585 8.271848 8.857521 39 H 8.604034 7.281121 6.931223 7.069760 7.210098 40 H 6.826541 5.136097 4.615973 4.607004 4.786420 41 H 4.003456 3.821817 2.723782 3.860114 3.813780 42 H 5.520009 6.128683 5.434352 6.172798 6.059309 43 H 5.007387 5.073219 4.697540 5.095315 5.349520 44 H 2.723466 1.091316 2.188169 2.813052 4.223481 45 H 3.300826 1.091453 2.176489 2.731045 4.174187 46 H 6.060771 4.218439 2.781334 2.167862 1.092443 47 H 6.834326 4.708121 3.511275 2.170684 1.092973 48 H 5.862044 4.237242 2.826584 2.173382 1.092752 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735481 6.607680 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719643 3.026247 2.501490 3.716135 1.402241 22 C 5.975443 4.403590 3.772378 2.451178 2.423296 23 C 6.322856 5.203690 4.267625 1.428958 2.798838 24 C 5.540657 4.941972 3.762319 2.451604 2.423591 25 C 4.157491 3.762153 2.485095 3.717191 1.401621 26 C 3.860761 6.240898 5.750920 10.286362 6.758525 27 C 4.869058 7.231765 6.548128 10.520068 7.364667 28 C 6.123422 8.524276 7.900750 11.855017 8.744369 29 C 6.573608 8.983662 8.547366 12.904730 9.541986 30 C 5.868580 8.213061 7.959340 12.724440 9.089801 31 C 4.527046 6.851256 6.606908 11.483763 7.761479 32 H 6.758532 7.930710 7.043817 8.882584 7.136755 33 H 5.722538 7.619959 7.213238 11.281426 8.075557 34 H 2.430956 4.179085 3.163855 7.097580 3.775253 35 H 2.118737 4.261010 4.330079 9.797715 5.699552 36 H 3.489918 1.080586 2.214890 6.603706 2.938923 37 H 4.826184 2.738211 2.728270 4.581822 2.162382 38 H 6.863467 5.067061 4.646696 2.673227 3.406842 39 H 6.182877 5.881432 4.632026 2.674418 3.407154 40 H 3.778455 4.032853 2.685236 4.591848 2.151397 41 H 4.886263 7.128788 6.269240 9.755597 6.899045 42 H 7.638088 10.050613 9.624048 13.922547 10.612538 43 H 6.513909 8.773874 8.661447 13.618661 9.866635 44 H 3.379839 5.135994 5.003894 9.876000 6.124075 45 H 2.551910 3.918831 3.530725 8.121777 4.475397 46 H 2.763980 4.793458 4.183917 8.566037 5.079269 47 H 2.689684 4.480809 4.392785 9.428153 5.578144 48 H 3.434282 5.703986 5.399764 10.234438 6.521948 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426822 1.400862 0.000000 25 C 2.414528 2.788912 2.410298 1.385655 0.000000 26 C 8.032239 9.073189 9.026366 7.917276 6.706589 27 C 8.697546 9.605093 9.358693 8.136149 7.051336 28 C 10.080340 10.988204 10.717688 9.473461 8.413028 29 C 10.841516 11.849033 11.704906 10.515444 9.373694 30 C 10.323870 11.431261 11.449933 10.355115 9.124468 31 C 8.970072 10.101217 10.181088 9.138491 7.876142 32 H 7.917214 8.365069 8.089108 7.319534 6.812191 33 H 9.096706 10.059784 10.113531 9.206236 8.149369 34 H 5.106734 6.000203 5.844636 4.726421 3.533595 35 H 6.800750 8.070074 8.397956 7.541054 6.166347 36 H 2.928523 4.248987 5.272020 5.286244 4.290056 37 H 1.085087 2.132822 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158353 3.409019 3.873519 39 H 3.873717 3.409324 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394010 2.142933 1.084233 41 H 8.249594 9.042493 8.664807 7.390227 6.406723 42 H 11.918928 12.915455 12.742525 11.532544 10.412704 43 H 11.054204 12.213803 12.315565 11.266717 10.003454 44 H 7.090842 8.248138 8.557967 7.779331 6.543241 45 H 5.418943 6.518597 6.814158 6.092899 4.902414 46 H 6.434523 7.421079 7.300054 6.144433 4.914842 47 H 6.773558 7.929206 8.084592 7.121570 5.810531 48 H 7.826558 8.928641 8.928149 7.816269 6.534867 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395957 2.380279 2.723385 2.395500 1.384939 32 H 5.626308 5.611797 6.434419 7.199637 7.211709 33 H 3.139102 3.651139 4.059760 4.058453 3.593011 34 H 3.193686 3.609097 4.993778 5.875527 5.632161 35 H 2.761126 4.038796 4.995883 5.052049 4.099010 36 H 7.294957 8.307920 9.595262 10.023948 9.208582 37 H 8.336515 9.142931 10.512571 11.159986 10.517922 38 H 10.052515 10.629913 12.015171 12.846564 12.382696 39 H 8.139612 8.173584 9.456798 10.591381 10.572994 40 H 5.885306 6.113583 7.452947 8.462801 8.305599 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411441 3.870182 3.380227 2.164331 1.084430 44 H 2.738362 3.986807 4.924685 4.980569 4.046575 45 H 3.459716 4.486824 5.711445 6.134234 5.429873 46 H 3.321293 3.651948 4.734083 5.439961 5.222890 47 H 4.004648 4.723699 5.636633 5.958201 5.404406 48 H 2.663040 3.187351 3.924803 4.234177 3.847355 31 32 33 34 35 31 C 0.000000 32 H 6.474735 0.000000 33 H 3.096643 4.161173 0.000000 34 H 4.431782 5.006261 4.955061 0.000000 35 H 2.827929 7.117711 4.774110 3.479571 0.000000 36 H 7.848877 8.734542 8.544512 5.221369 5.204331 37 H 9.140923 8.379607 9.278413 5.636645 6.814500 38 H 11.036699 9.124229 10.903810 7.024760 8.939319 39 H 9.433603 7.367303 9.477124 5.013455 8.079082 40 H 7.116505 6.442525 7.555996 2.745182 5.623869 41 H 3.368759 5.269156 4.209919 3.169421 4.519594 42 H 3.389588 7.981357 4.825467 6.929591 6.059130 43 H 2.135596 8.002025 4.102811 6.553202 4.570973 44 H 2.802976 5.152989 2.684235 3.639716 2.561259 45 H 4.102922 4.594126 3.789910 2.552692 3.023438 46 H 4.246935 7.399132 6.235514 2.645291 3.062039 47 H 4.425975 8.583116 6.822671 3.878723 2.513591 48 H 3.064515 7.871960 5.722041 3.742020 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306249 0.000000 38 H 4.708681 2.457353 0.000000 39 H 6.300843 4.958543 4.304358 0.000000 40 H 4.762375 4.299319 4.957738 2.473262 0.000000 41 H 8.205808 8.805893 10.089060 7.325679 5.423864 42 H 11.086977 12.243167 13.918255 11.567079 9.481698 43 H 9.720079 11.164937 13.133942 11.536930 9.226443 44 H 6.026927 7.105279 9.057701 8.292739 6.097814 45 H 4.824238 5.524288 7.339396 6.662784 4.587181 46 H 5.804912 6.869986 8.446141 6.371967 4.036483 47 H 5.371505 6.958580 8.857952 7.541245 5.154869 48 H 6.700667 8.106392 9.918055 8.081844 5.697023 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953018 2.522813 0.000000 44 H 4.472757 5.980394 4.525143 0.000000 45 H 4.562841 7.193157 6.080594 1.772827 0.000000 46 H 3.490853 6.395501 6.058336 4.762404 4.401565 47 H 4.892013 6.872576 5.984581 4.908073 4.821360 48 H 3.550090 5.131430 4.545191 4.413757 4.734835 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305668 0.0724291 0.0656209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9871157414 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 613. 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 3.55D-15 for 613. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3103 757. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 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 -0.000000084 0.000000128 -0.000000281 2 9 0.000000252 0.000000687 0.000000416 3 9 0.000000133 0.000000835 0.000000160 4 8 -0.000000025 0.000000135 0.000000104 5 7 0.000000509 0.000000002 0.000000486 6 7 0.000000049 -0.000000178 0.000000382 7 7 0.000000433 0.000000017 0.000000723 8 7 -0.000000214 -0.000000086 -0.000000155 9 7 -0.000000417 -0.000001513 -0.000000768 10 6 0.000000283 -0.000000322 0.000000751 11 6 0.000000167 0.000000084 0.000000686 12 6 0.000000027 0.000000169 0.000000420 13 6 -0.000000005 0.000000166 0.000000057 14 6 -0.000000040 0.000000432 -0.000000028 15 6 -0.000000075 0.000000503 -0.000000305 16 6 0.000000059 0.000000044 -0.000000014 17 6 -0.000000128 -0.000000339 -0.000000116 18 6 0.000000046 -0.000000262 -0.000000614 19 6 -0.000000415 -0.000001277 -0.000000714 20 6 -0.000000173 -0.000000615 -0.000000387 21 6 -0.000000200 -0.000000840 -0.000000342 22 6 -0.000000320 -0.000001057 -0.000000482 23 6 -0.000000275 -0.000001071 -0.000000678 24 6 -0.000000265 -0.000000830 -0.000000514 25 6 -0.000000269 -0.000000571 -0.000000474 26 6 0.000000073 0.000000555 0.000000212 27 6 0.000000027 0.000000611 0.000000195 28 6 0.000000207 0.000000771 0.000000266 29 6 0.000000170 0.000001028 0.000000348 30 6 0.000000205 0.000000985 0.000000426 31 6 0.000000269 0.000000655 0.000000443 32 1 0.000000312 -0.000000425 0.000000655 33 1 0.000000384 0.000000299 0.000000749 34 1 -0.000000021 0.000000002 -0.000000187 35 1 0.000000043 0.000000429 0.000000068 36 1 -0.000000221 -0.000000384 -0.000000245 37 1 -0.000000216 -0.000000837 -0.000000331 38 1 -0.000000300 -0.000001255 -0.000000516 39 1 -0.000000335 -0.000000810 -0.000000648 40 1 -0.000000222 -0.000000394 -0.000000431 41 1 0.000000045 0.000000422 0.000000016 42 1 0.000000244 0.000001193 0.000000410 43 1 0.000000299 0.000001112 0.000000528 44 1 0.000000230 0.000000224 0.000000493 45 1 0.000000177 -0.000000102 0.000000218 46 1 -0.000000188 0.000000400 -0.000000388 47 1 -0.000000156 0.000000570 -0.000000390 48 1 -0.000000076 0.000000709 -0.000000203 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001513 RMS 0.000000482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000148 RMS 0.000000043 Search for a local minimum. Step number 239 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 239 DE= 2.36D-11 DEPred=-1.12D-11 R=-2.11D+00 Trust test=-2.11D+00 RLast= 7.09D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00208 0.00314 0.00342 0.00420 0.00693 Eigenvalues --- 0.00849 0.00956 0.01331 0.01483 0.01655 Eigenvalues --- 0.01805 0.01915 0.02037 0.02072 0.02078 Eigenvalues --- 0.02139 0.02150 0.02169 0.02184 0.02194 Eigenvalues --- 0.02203 0.02211 0.02219 0.02236 0.02242 Eigenvalues --- 0.02261 0.02269 0.02286 0.02295 0.02405 Eigenvalues --- 0.02449 0.02500 0.03199 0.04546 0.04780 Eigenvalues --- 0.04888 0.05064 0.05448 0.05546 0.05598 Eigenvalues --- 0.05845 0.05929 0.06537 0.06701 0.07449 Eigenvalues --- 0.07472 0.08510 0.08659 0.09840 0.12720 Eigenvalues --- 0.14921 0.15364 0.15819 0.15903 0.15961 Eigenvalues --- 0.15993 0.16001 0.16002 0.16010 0.16019 Eigenvalues --- 0.16028 0.16098 0.16137 0.16943 0.18126 Eigenvalues --- 0.19091 0.19489 0.20764 0.21668 0.22109 Eigenvalues --- 0.22191 0.22859 0.23070 0.23505 0.23795 Eigenvalues --- 0.24234 0.24562 0.24804 0.24900 0.25010 Eigenvalues --- 0.25114 0.25378 0.25755 0.26233 0.26706 Eigenvalues --- 0.27493 0.28591 0.29548 0.29970 0.30756 Eigenvalues --- 0.32719 0.33564 0.34462 0.34500 0.34552 Eigenvalues --- 0.34685 0.34731 0.34786 0.35066 0.35349 Eigenvalues --- 0.35419 0.35446 0.35482 0.35496 0.35556 Eigenvalues --- 0.35679 0.35915 0.35996 0.36440 0.37006 Eigenvalues --- 0.39749 0.40964 0.41539 0.42242 0.42531 Eigenvalues --- 0.42975 0.44035 0.45490 0.45689 0.46795 Eigenvalues --- 0.46915 0.46964 0.47452 0.47718 0.47839 Eigenvalues --- 0.48076 0.48761 0.49269 0.51544 0.51823 Eigenvalues --- 0.52971 0.54203 0.54352 0.56791 0.59576 Eigenvalues --- 0.62415 0.68012 1.26607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 239 238 237 236 235 234 233 232 231 230 RFO step: Lambda=-3.39415532D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08477195D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002210 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 -0.00000 0.00000 -0.00000 -0.00000 3.27903 R2 3.23777 0.00000 0.00000 0.00000 0.00000 3.23777 R3 2.55707 -0.00000 0.00000 -0.00000 -0.00000 2.55707 R4 2.53667 0.00000 0.00000 -0.00000 -0.00000 2.53667 R5 2.64916 -0.00000 0.00000 0.00000 0.00000 2.64916 R6 1.84578 -0.00000 0.00000 -0.00000 -0.00000 1.84578 R7 2.54818 -0.00000 0.00000 -0.00000 -0.00000 2.54818 R8 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R9 2.72919 0.00000 0.00000 0.00000 0.00000 2.72919 R10 2.49586 -0.00000 0.00000 0.00000 0.00000 2.49586 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49618 0.00000 0.00000 0.00000 0.00000 2.49618 R13 2.46433 -0.00000 0.00000 -0.00000 -0.00000 2.46433 R14 2.60306 -0.00000 0.00000 -0.00000 -0.00000 2.60306 R15 2.19649 0.00000 0.00000 0.00000 0.00000 2.19649 R16 2.04433 0.00000 0.00000 0.00000 0.00000 2.04433 R17 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R18 2.93360 0.00000 0.00000 0.00000 0.00000 2.93361 R19 2.06229 -0.00000 0.00000 -0.00000 -0.00000 2.06229 R20 2.06255 -0.00000 0.00000 -0.00000 -0.00000 2.06255 R21 2.95554 -0.00000 0.00000 -0.00000 -0.00000 2.95554 R22 2.87914 -0.00000 0.00000 -0.00000 -0.00000 2.87914 R23 2.89676 0.00000 0.00000 0.00000 0.00000 2.89676 R24 2.84058 -0.00000 0.00000 0.00000 0.00000 2.84058 R25 2.06661 -0.00000 0.00000 -0.00000 -0.00000 2.06661 R26 2.06442 -0.00000 0.00000 -0.00000 -0.00000 2.06442 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06500 -0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59094 0.00000 0.00000 0.00000 0.00000 2.59095 R30 2.04201 0.00000 0.00000 0.00000 0.00000 2.04201 R31 2.77577 0.00000 0.00000 0.00000 0.00000 2.77577 R32 2.70034 -0.00000 0.00000 -0.00000 -0.00000 2.70034 R33 2.64985 0.00000 0.00000 0.00000 0.00000 2.64985 R34 2.64868 -0.00000 0.00000 -0.00000 -0.00000 2.64868 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05052 0.00000 0.00000 -0.00000 -0.00000 2.05052 R37 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R38 2.04967 0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64725 -0.00000 0.00000 -0.00000 -0.00000 2.64725 R40 2.61851 -0.00000 0.00000 0.00000 0.00000 2.61851 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 2.63625 -0.00000 0.00000 -0.00000 -0.00000 2.63625 R44 2.63798 -0.00000 0.00000 -0.00000 -0.00000 2.63798 R45 2.61936 0.00000 0.00000 -0.00000 -0.00000 2.61936 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61876 0.00000 0.00000 0.00000 0.00000 2.61876 R48 2.62818 0.00000 0.00000 -0.00000 -0.00000 2.62818 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61715 0.00000 0.00000 0.00000 0.00000 2.61715 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56465 -0.00000 0.00000 -0.00000 -0.00000 1.56465 A2 1.85758 0.00000 0.00000 -0.00000 -0.00000 1.85758 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.11036 -0.00000 0.00000 -0.00000 -0.00000 2.11036 A5 2.25826 0.00000 0.00000 0.00000 0.00000 2.25826 A6 1.78747 0.00000 0.00000 0.00000 0.00000 1.78747 A7 1.78454 -0.00000 0.00000 0.00000 0.00000 1.78454 A8 1.96018 -0.00000 0.00000 0.00000 0.00000 1.96018 A9 2.01053 -0.00000 0.00000 -0.00000 -0.00000 2.01053 A10 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A11 2.15121 0.00000 0.00000 0.00000 0.00000 2.15121 A12 1.92827 -0.00000 0.00000 -0.00000 -0.00000 1.92827 A13 2.14580 0.00000 0.00000 0.00000 0.00000 2.14580 A14 2.20906 0.00000 0.00000 0.00000 0.00000 2.20906 A15 1.96613 -0.00000 0.00000 -0.00000 -0.00000 1.96613 A16 1.90001 0.00000 0.00000 0.00000 0.00000 1.90001 A17 1.85811 0.00000 0.00000 -0.00000 -0.00000 1.85811 A18 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A19 1.91261 0.00000 0.00000 -0.00000 -0.00000 1.91261 A20 1.89580 -0.00000 0.00000 0.00000 0.00000 1.89580 A21 1.91772 -0.00000 0.00000 -0.00000 -0.00000 1.91772 A22 1.92664 -0.00000 0.00000 0.00000 0.00000 1.92664 A23 1.87161 0.00000 0.00000 0.00000 0.00000 1.87161 A24 1.90814 0.00000 0.00000 0.00000 0.00000 1.90814 A25 1.91361 -0.00000 0.00000 0.00000 0.00000 1.91361 A26 1.92589 -0.00000 0.00000 -0.00000 -0.00000 1.92589 A27 1.94557 -0.00000 0.00000 0.00000 0.00000 1.94557 A28 1.92735 0.00000 0.00000 0.00000 0.00000 1.92735 A29 1.88481 0.00000 0.00000 0.00000 0.00000 1.88481 A30 1.91094 -0.00000 0.00000 -0.00000 -0.00000 1.91094 A31 1.90346 -0.00000 0.00000 -0.00000 -0.00000 1.90346 A32 1.89059 0.00000 0.00000 -0.00000 -0.00000 1.89059 A33 1.92333 0.00000 0.00000 0.00000 0.00000 1.92333 A34 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A35 1.93064 -0.00000 0.00000 0.00000 0.00000 1.93064 A36 1.89681 -0.00000 0.00000 -0.00000 -0.00000 1.89681 A37 1.89567 -0.00000 0.00000 0.00000 0.00000 1.89567 A38 1.88984 0.00000 0.00000 -0.00000 -0.00000 1.88984 A39 1.98237 0.00000 0.00000 0.00000 0.00000 1.98237 A40 2.14282 -0.00000 0.00000 -0.00000 -0.00000 2.14282 A41 2.15772 0.00000 0.00000 0.00000 0.00000 2.15772 A42 1.92753 -0.00000 0.00000 -0.00000 -0.00000 1.92753 A43 2.10675 -0.00000 0.00000 -0.00000 -0.00000 2.10674 A44 2.24865 0.00000 0.00000 0.00000 0.00000 2.24865 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08828 0.00000 0.00000 0.00000 0.00000 2.08828 A47 2.20485 -0.00000 0.00000 -0.00000 -0.00000 2.20485 A48 2.11523 -0.00000 0.00000 0.00000 0.00000 2.11523 A49 2.09293 0.00000 0.00000 0.00000 0.00000 2.09293 A50 2.07503 0.00000 0.00000 -0.00000 -0.00000 2.07503 A51 2.10856 -0.00000 0.00000 0.00000 0.00000 2.10856 A52 2.09844 0.00000 0.00000 0.00000 0.00000 2.09844 A53 2.07604 0.00000 0.00000 -0.00000 -0.00000 2.07604 A54 2.09029 -0.00000 0.00000 0.00000 0.00000 2.09029 A55 2.09989 0.00000 0.00000 -0.00000 -0.00000 2.09989 A56 2.09297 0.00000 0.00000 -0.00000 -0.00000 2.09297 A57 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09377 A58 2.09562 0.00000 0.00000 0.00000 0.00000 2.09562 A59 2.09378 0.00000 0.00000 -0.00000 -0.00000 2.09378 A60 2.09023 -0.00000 0.00000 -0.00000 -0.00000 2.09023 A61 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A62 2.09994 -0.00000 0.00000 -0.00000 -0.00000 2.09994 A63 2.10844 0.00000 0.00000 0.00000 0.00000 2.10844 A64 2.08255 -0.00000 0.00000 0.00000 0.00000 2.08255 A65 2.09216 -0.00000 0.00000 -0.00000 -0.00000 2.09216 A66 2.09985 0.00000 0.00000 0.00000 0.00000 2.09985 A67 2.14042 -0.00000 0.00000 -0.00000 -0.00000 2.14042 A68 2.04281 0.00000 0.00000 0.00000 0.00000 2.04281 A69 2.09460 0.00000 0.00000 0.00000 0.00000 2.09460 A70 2.08652 0.00000 0.00000 0.00000 0.00000 2.08652 A71 2.10207 -0.00000 0.00000 -0.00000 -0.00000 2.10207 A72 2.07032 0.00000 0.00000 0.00000 0.00000 2.07032 A73 2.07625 0.00000 0.00000 0.00000 0.00000 2.07626 A74 2.13661 -0.00000 0.00000 -0.00000 -0.00000 2.13661 A75 2.06268 -0.00000 0.00000 0.00000 0.00000 2.06268 A76 2.10028 0.00000 0.00000 0.00000 0.00000 2.10028 A77 2.12022 0.00000 0.00000 -0.00000 -0.00000 2.12022 A78 2.08244 -0.00000 0.00000 -0.00000 -0.00000 2.08244 A79 2.11981 -0.00000 0.00000 -0.00000 -0.00000 2.11981 A80 2.08094 0.00000 0.00000 0.00000 0.00000 2.08094 A81 2.08299 -0.00000 0.00000 -0.00000 -0.00000 2.08299 A82 2.05295 0.00000 0.00000 0.00000 0.00000 2.05295 A83 2.14724 0.00000 0.00000 0.00000 0.00000 2.14724 A84 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 A85 3.14243 0.00000 0.00000 0.00000 0.00000 3.14243 D1 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D2 3.11764 -0.00000 0.00000 -0.00001 -0.00001 3.11764 D3 0.00680 0.00000 0.00000 0.00000 0.00000 0.00680 D4 -3.11240 0.00000 0.00000 -0.00000 -0.00000 -3.11241 D5 1.26821 0.00000 0.00000 0.00000 0.00000 1.26821 D6 -0.83759 -0.00000 0.00000 0.00000 0.00000 -0.83759 D7 -2.93622 0.00000 0.00000 0.00000 0.00000 -2.93621 D8 0.00279 -0.00000 0.00000 -0.00000 -0.00000 0.00279 D9 3.11014 0.00000 0.00000 0.00000 0.00000 3.11014 D10 -0.00386 0.00000 0.00000 0.00000 0.00000 -0.00386 D11 -3.13549 -0.00000 0.00000 -0.00000 -0.00000 -3.13549 D12 -3.10744 -0.00000 0.00000 -0.00000 -0.00000 -3.10744 D13 0.04412 -0.00000 0.00000 -0.00000 -0.00000 0.04412 D14 -1.56805 -0.00000 0.00000 -0.00002 -0.00002 -1.56807 D15 2.56941 -0.00000 0.00000 -0.00002 -0.00002 2.56940 D16 0.52871 -0.00000 0.00000 -0.00002 -0.00002 0.52869 D17 1.53181 -0.00000 0.00000 -0.00001 -0.00001 1.53180 D18 -0.61391 -0.00000 0.00000 -0.00001 -0.00001 -0.61392 D19 -2.65462 -0.00000 0.00000 -0.00001 -0.00001 -2.65463 D20 -0.00092 -0.00000 0.00000 -0.00000 -0.00000 -0.00092 D21 3.13317 0.00000 0.00000 0.00000 0.00000 3.13317 D22 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D23 -3.13523 0.00000 0.00000 -0.00000 -0.00000 -3.13523 D24 0.00303 -0.00000 0.00000 -0.00000 -0.00000 0.00303 D25 3.13420 0.00000 0.00000 0.00000 0.00000 3.13421 D26 -0.00791 0.00000 0.00000 0.00000 0.00000 -0.00791 D27 -3.12470 0.00000 0.00000 0.00001 0.00001 -3.12469 D28 0.01347 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 -0.00000 -0.00000 0.01441 D103 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D104 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D105 -0.01260 0.00000 0.00000 0.00000 0.00000 -0.01260 D106 3.12606 0.00000 0.00000 0.00000 0.00000 3.12606 D107 -3.13848 0.00000 0.00000 -0.00000 -0.00000 -3.13848 D108 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D109 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D110 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D111 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D112 -3.14090 -0.00000 0.00000 -0.00000 -0.00000 -3.14090 D113 -3.14117 -0.00000 0.00000 -0.00000 -0.00000 -3.14117 D114 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D115 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D116 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D117 0.00007 -0.00000 0.00000 -0.00000 -0.00000 0.00007 D118 -3.14079 -0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D120 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D121 3.13842 0.00000 0.00000 0.00000 0.00000 3.13842 D122 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D123 -0.00389 -0.00000 0.00000 0.00000 0.00000 -0.00389 D124 3.14058 -0.00000 0.00000 -0.00000 -0.00000 3.14058 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 0.000022 0.000004 NO Predicted change in Energy=-1.178128D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963928 7.975237 6.692539 2 9 0 -2.001262 10.812195 2.800646 3 9 0 2.380789 9.369810 -0.041611 4 8 0 1.081695 8.427957 4.472778 5 7 0 1.113061 11.199952 5.092889 6 7 0 2.115473 10.928007 5.952831 7 7 0 2.702493 12.609292 4.559575 8 7 0 -0.488441 7.381189 6.490048 9 7 0 3.763519 4.213862 11.973991 10 6 0 3.041951 11.797876 5.593180 11 6 0 1.480430 12.199213 4.271079 12 6 0 -0.110829 10.433500 5.113687 13 6 0 -0.055747 9.193710 4.181044 14 6 0 -1.351871 8.340594 4.376922 15 6 0 -1.362350 7.116076 3.454841 16 6 0 -1.474213 7.892842 5.806631 17 6 0 -2.183559 7.277740 8.049044 18 6 0 -0.863939 7.032998 7.768804 19 6 0 2.979739 4.694529 11.262892 20 6 0 0.123598 6.439555 8.679948 21 6 0 -0.114773 6.363652 10.059695 22 6 0 0.815693 5.790162 10.909670 23 6 0 2.015252 5.284742 10.389202 24 6 0 2.268876 5.362431 9.013682 25 6 0 1.328763 5.935262 8.172201 26 6 0 0.065414 9.648017 2.731832 27 6 0 1.181926 9.294128 1.974003 28 6 0 1.294465 9.726221 0.661787 29 6 0 0.328217 10.510800 0.052514 30 6 0 -0.790363 10.871020 0.796338 31 6 0 -0.900857 10.438656 2.107409 32 1 0 3.995472 11.851805 6.101320 33 1 0 0.834196 12.593226 3.499015 34 1 0 0.907117 7.988422 5.327388 35 1 0 -2.211777 8.973382 4.140054 36 1 0 -2.733602 7.070145 8.955699 37 1 0 -1.028475 6.771457 10.479522 38 1 0 0.624281 5.738275 11.976022 39 1 0 3.197556 4.971618 8.611799 40 1 0 1.519906 5.989492 7.106329 41 1 0 1.956952 8.682330 2.418510 42 1 0 0.450733 10.829926 -0.976326 43 1 0 -1.578965 11.482782 0.372261 44 1 0 -0.940222 11.085498 4.834443 45 1 0 -0.254944 10.108841 6.145722 46 1 0 -0.479321 6.499204 3.636943 47 1 0 -2.254900 6.511469 3.634827 48 1 0 -1.362590 7.423913 2.406345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911403 0.000000 3 F 8.709742 5.418604 0.000000 4 O 4.636740 4.240900 4.791079 0.000000 5 N 5.438705 3.886353 5.596395 2.840683 0.000000 6 N 5.921683 5.186250 6.199331 3.083749 1.348438 7 N 7.624457 5.333733 5.636369 4.485319 2.190196 8 N 2.553808 5.260429 7.406056 2.762323 4.370334 9 N 9.343459 12.685462 13.148020 9.012157 10.157753 10 C 7.203593 5.848403 6.171184 4.056385 2.080486 11 C 6.592250 4.025937 5.235978 3.797637 1.344936 12 C 4.083627 3.011197 5.823804 2.419728 1.444226 13 C 4.031104 2.882710 4.878374 1.401878 2.494510 14 C 2.845048 3.002527 5.874986 2.437019 3.842451 15 C 3.712937 3.807555 5.596033 2.954756 5.048654 16 C 1.735187 4.223310 7.158520 2.932265 4.259154 17 C 1.713355 6.330189 9.522013 4.977406 5.915261 18 C 2.540889 6.344953 8.774482 4.073720 5.332219 19 C 8.184030 11.569175 12.247807 7.977889 9.158272 20 C 3.980067 7.628971 9.473484 4.750998 6.042136 21 C 4.696024 8.720216 10.830567 6.075075 7.040351 22 C 6.069949 9.945467 11.627293 6.961487 7.949163 23 C 6.759906 10.211332 11.208178 6.764274 7.990907 24 C 6.292592 9.302463 9.903027 5.605949 7.126373 25 C 4.977760 7.982928 8.964909 4.467696 6.102922 26 C 5.259496 2.373014 3.623582 2.356324 3.013413 27 C 6.418112 3.622230 2.346423 2.646540 3.655729 28 C 7.587478 4.076257 1.342347 4.031676 4.673270 29 C 7.833085 3.615181 2.350270 4.944157 5.147454 30 C 6.919185 2.342432 3.607214 4.794723 4.710793 31 C 5.598938 1.353145 4.065700 3.683530 3.680832 32 H 7.988152 6.923587 6.819318 4.781735 3.122521 33 H 6.778655 3.420470 5.031739 4.284733 2.135278 34 H 4.104729 4.776692 5.736383 0.976743 3.226660 35 H 2.842042 2.284636 6.223756 3.354870 4.113400 36 H 2.448293 7.240438 10.601747 6.041253 6.839111 37 H 4.419989 8.731495 11.360843 6.578585 7.294763 38 H 6.767159 10.808592 12.676626 7.983877 8.800360 39 H 7.118228 9.742153 9.741289 5.792637 7.451174 40 H 4.921298 7.361792 7.953660 3.615761 5.600746 41 H 6.556094 4.511077 2.589298 2.247398 3.768670 42 H 8.866828 4.503122 2.594368 5.988346 6.116450 43 H 7.359817 2.554423 4.507282 5.764140 5.441629 44 H 4.149895 2.310158 6.143989 3.358791 2.072647 45 H 3.491399 3.838471 6.765822 2.722263 2.042161 46 H 4.205783 4.649471 5.472876 2.618297 5.172281 47 H 3.463371 4.388215 6.570839 3.938014 5.954073 48 H 4.608654 3.470422 4.877693 3.354516 5.254031 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432706 6.421982 0.000000 9 N 9.167888 11.250893 7.627893 0.000000 10 C 1.320751 1.357191 5.724960 9.937438 0.000000 11 C 2.201712 1.320922 5.658059 11.327541 2.085035 12 C 2.430045 3.599430 3.369505 10.037840 3.468639 13 C 3.295635 4.406515 2.967147 10.005784 4.286203 14 C 4.604418 5.890078 2.476140 10.045526 5.721692 15 C 5.732890 6.922342 3.169619 10.357283 6.774188 16 C 4.703132 6.422222 1.304069 8.888479 5.974161 17 C 6.016663 8.029655 2.305341 7.756307 7.332725 18 C 5.229316 7.356198 1.377481 6.858899 6.534017 19 C 8.234072 10.375683 6.482781 1.162331 9.088841 20 C 5.617022 7.854542 2.461083 5.390125 6.837874 21 C 6.532508 8.786144 3.730602 4.829831 7.710087 22 C 7.256523 9.507063 4.874955 3.508159 8.325497 23 C 7.178988 9.386474 5.085958 2.591288 8.153334 24 C 6.353580 8.517282 4.248165 3.509501 7.328877 25 C 5.520146 7.712385 2.867503 4.831652 6.629977 26 C 4.026903 4.366233 4.423737 11.341231 4.654995 27 C 4.401379 4.470752 5.181131 11.509713 4.777749 28 C 5.487576 5.048505 6.530433 12.823740 5.627087 29 C 6.179165 5.509488 7.204390 13.913100 6.302372 30 C 5.919169 5.420664 6.684939 13.783887 6.209299 31 C 4.911719 4.869180 5.359638 12.563992 5.435422 32 H 2.099964 2.150013 6.343737 9.637440 1.081812 33 H 3.230455 2.148390 6.153127 12.272729 3.145201 34 H 3.239208 5.016509 1.915226 8.159882 4.374941 35 H 5.082500 6.127470 3.320759 10.942018 6.139300 36 H 6.885771 8.919596 3.349169 7.712394 8.186269 37 H 6.903061 9.112970 4.071770 5.633644 8.106145 38 H 8.089240 10.321508 5.833800 3.489793 9.127133 39 H 6.612078 8.660235 4.888193 3.492684 7.465525 40 H 5.106289 7.190704 2.519936 5.646309 6.192218 41 H 4.190420 4.534427 4.924463 10.702248 4.578469 42 H 7.127004 6.235605 8.277836 14.915011 7.128096 43 H 6.715610 6.093728 7.445780 14.696241 6.979266 44 H 3.257739 3.958141 4.082529 10.968943 4.115929 45 H 2.515376 4.185040 2.759197 9.212358 3.745352 46 H 5.631215 6.950422 2.986333 9.629686 6.655985 47 H 6.631675 7.912924 3.468297 10.537648 7.735495 48 H 6.078911 6.931772 4.176433 11.319066 6.977640 11 12 13 14 15 11 C 0.000000 12 C 2.521872 0.000000 13 C 3.376536 1.552397 0.000000 14 C 4.787700 2.542295 1.564006 0.000000 15 C 5.880981 3.914509 2.559521 1.532902 0.000000 16 C 5.443590 2.965457 2.519293 1.503169 2.479273 17 C 7.205466 4.782401 4.812479 3.912269 4.669821 18 C 6.664827 4.379524 4.265428 3.667799 4.343454 19 C 10.365986 8.961033 8.922409 8.914775 9.256527 20 C 7.379213 5.359550 5.278037 4.930212 5.474256 21 C 8.372964 6.405207 6.524665 6.142688 6.763630 22 C 9.251416 7.484146 7.590649 7.340288 7.878857 23 C 9.248101 7.672092 7.623011 7.538120 7.927632 24 C 8.357962 6.825592 6.590673 6.593846 6.867445 25 C 7.380978 5.626818 5.335137 5.232166 5.557869 26 C 3.298508 2.514215 1.523577 2.534634 2.995325 27 C 3.715533 3.581480 2.532380 3.619858 3.661985 28 C 4.379186 4.721707 3.806811 4.767105 4.655392 29 C 4.687710 5.080768 4.350507 5.121815 5.094899 30 C 4.358260 4.392345 3.848281 4.420286 4.636206 31 C 3.667637 3.108356 2.562043 3.123455 3.614981 32 H 3.129842 4.455190 5.212035 6.625423 7.624779 33 H 1.081178 2.857386 3.579646 4.861531 5.901351 34 H 4.378955 2.657121 1.921960 2.475972 3.068860 35 H 4.904645 2.737497 2.167646 1.093602 2.154212 36 H 8.124720 5.740397 5.871778 4.948578 5.669382 37 H 8.619739 6.560855 6.817942 6.309398 7.041050 38 H 10.091722 8.347285 8.553605 8.271853 8.857514 39 H 8.603982 7.281095 6.931207 7.069757 7.210108 40 H 6.826481 5.136061 4.615949 4.606999 4.786434 41 H 4.003443 3.821818 2.723783 3.860113 3.813778 42 H 5.520007 6.128683 5.434352 6.172796 6.059306 43 H 5.007391 5.073218 4.697539 5.095315 5.349518 44 H 2.723472 1.091316 2.188170 2.813055 4.223483 45 H 3.300828 1.091452 2.176489 2.731043 4.174186 46 H 6.060764 4.218441 2.781335 2.167862 1.092443 47 H 6.834321 4.708121 3.511275 2.170683 1.092973 48 H 5.862038 4.237242 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735482 6.607681 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719646 3.026244 2.501491 3.716134 1.402242 22 C 5.975445 4.403587 3.772379 2.451178 2.423296 23 C 6.322856 5.203691 4.267626 1.428957 2.798839 24 C 5.540657 4.941975 3.762320 2.451604 2.423591 25 C 4.157489 3.762157 2.485095 3.717191 1.401621 26 C 3.860761 6.240900 5.750922 10.286365 6.758528 27 C 4.869057 7.231766 6.548129 10.520071 7.364669 28 C 6.123421 8.524276 7.900750 11.855020 8.744371 29 C 6.573607 8.983662 8.547366 12.904733 9.541987 30 C 5.868580 8.213063 7.959341 12.724444 9.089803 31 C 4.527046 6.851259 6.606910 11.483766 7.761481 32 H 6.758528 7.930709 7.043812 8.882575 7.136749 33 H 5.722539 7.619974 7.213244 11.281425 8.075561 34 H 2.430955 4.179086 3.163856 7.097584 3.775255 35 H 2.118737 4.261009 4.330079 9.797716 5.699552 36 H 3.489918 1.080586 2.214891 6.603708 2.938924 37 H 4.826189 2.738204 2.728272 4.581821 2.162382 38 H 6.863470 5.067057 4.646696 2.673227 3.406842 39 H 6.182875 5.881436 4.632027 2.674419 3.407154 40 H 3.778452 4.032858 2.685236 4.591847 2.151397 41 H 4.886261 7.128788 6.269240 9.755600 6.899046 42 H 7.638087 10.050613 9.624049 13.922550 10.612540 43 H 6.513910 8.773877 8.661449 13.618664 9.866637 44 H 3.379845 5.136007 5.003903 9.876008 6.124084 45 H 2.551911 3.918842 3.530733 8.121784 4.475406 46 H 2.763979 4.793452 4.183915 8.566040 5.079269 47 H 2.689683 4.480801 4.392782 9.428154 5.578143 48 H 3.434282 5.703981 5.399762 10.234441 6.521948 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426822 1.400862 0.000000 25 C 2.414528 2.788912 2.410298 1.385655 0.000000 26 C 8.032253 9.073201 9.026369 7.917268 6.706580 27 C 8.697559 9.605105 9.358695 8.136141 7.051326 28 C 10.080352 10.988216 10.717690 9.473453 8.413018 29 C 10.841529 11.849045 11.704909 10.515436 9.373684 30 C 10.323884 11.431274 11.449936 10.355108 9.124460 31 C 8.970086 10.101229 10.181091 9.138484 7.876133 32 H 7.917239 8.365091 8.089099 7.319493 6.812149 33 H 9.096739 10.059812 10.113531 9.206208 8.149340 34 H 5.106747 6.000215 5.844640 4.726413 3.533584 35 H 6.800755 8.070078 8.397958 7.541053 6.166345 36 H 2.928516 4.248983 5.272022 5.286250 4.290063 37 H 1.085087 2.132821 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158354 3.409018 3.873519 39 H 3.873716 3.409325 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394009 2.142933 1.084233 41 H 8.249607 9.042505 8.664810 7.390218 6.406713 42 H 11.918941 12.915467 12.742527 11.532537 10.412695 43 H 11.054218 12.213816 12.315568 11.266710 10.003446 44 H 7.090871 8.248163 8.557975 7.779322 6.543229 45 H 5.418974 6.518623 6.814165 6.092887 4.902398 46 H 6.434517 7.421075 7.300056 6.144442 4.914851 47 H 6.773546 7.929197 8.084593 7.121582 5.810544 48 H 7.826555 8.928638 8.928151 7.816275 6.534872 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395956 2.380279 2.723385 2.395500 1.384939 32 H 5.626321 5.611818 6.434444 7.199660 7.211727 33 H 3.139085 3.651113 4.059733 4.058433 3.593001 34 H 3.193685 3.609096 4.993778 5.875526 5.632160 35 H 2.761126 4.038796 4.995883 5.052049 4.099010 36 H 7.294959 8.307921 9.595262 10.023949 9.208584 37 H 8.336539 9.142953 10.512593 11.160008 10.517945 38 H 10.052534 10.629931 12.015189 12.846582 12.382715 39 H 8.139596 8.173566 9.456781 10.591364 10.572979 40 H 5.885284 6.113560 7.452925 8.462780 8.305579 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411440 3.870182 3.380227 2.164331 1.084429 44 H 2.738362 3.986808 4.924685 4.980568 4.046573 45 H 3.459715 4.486824 5.711446 6.134234 5.429871 46 H 3.321292 3.651946 4.734080 5.439959 5.222888 47 H 4.004646 4.723696 5.636630 5.958197 5.404403 48 H 2.663039 3.187348 3.924800 4.234173 3.847352 31 32 33 34 35 31 C 0.000000 32 H 6.474747 0.000000 33 H 3.096635 4.161173 0.000000 34 H 4.431781 5.006261 4.955047 0.000000 35 H 2.827930 7.117712 4.774113 3.479570 0.000000 36 H 7.848879 8.734541 8.544531 5.221371 5.204330 37 H 9.140947 8.379656 9.278470 5.636666 6.814508 38 H 11.036718 9.124270 10.903855 7.024777 8.939325 39 H 9.433588 7.367235 9.477074 5.013439 8.079078 40 H 7.116484 6.442452 7.555939 2.745152 5.623863 41 H 3.368759 5.269177 4.209891 3.169421 4.519594 42 H 3.389588 7.981383 4.825448 6.929591 6.059130 43 H 2.135596 8.002041 4.102808 6.553201 4.570974 44 H 2.802975 5.152988 2.684245 3.639717 2.561262 45 H 4.102920 4.594120 3.789914 2.552692 3.023435 46 H 4.246934 7.399140 6.235499 2.645294 3.062039 47 H 4.425973 8.583120 6.822663 3.878725 2.513590 48 H 3.064512 7.871969 5.722027 3.742022 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306232 0.000000 38 H 4.708673 2.457352 0.000000 39 H 6.300851 4.958543 4.304358 0.000000 40 H 4.762385 4.299319 4.957738 2.473261 0.000000 41 H 8.205808 8.805914 10.089078 7.325661 5.423839 42 H 11.086977 12.243188 13.918273 11.567063 9.481678 43 H 9.720081 11.164961 13.133961 11.536915 9.226424 44 H 6.026942 7.105325 9.057737 8.292717 6.097784 45 H 4.824250 5.524337 7.339433 6.662759 4.587144 46 H 5.804905 6.869976 8.446134 6.371980 4.036502 47 H 5.371495 6.958560 8.857937 7.541264 5.154895 48 H 6.700661 8.106387 9.918051 8.081852 5.697033 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953017 2.522812 0.000000 44 H 4.472759 5.980394 4.525141 0.000000 45 H 4.562842 7.193157 6.080592 1.772827 0.000000 46 H 3.490852 6.395498 6.058334 4.762408 4.401567 47 H 4.892011 6.872572 5.984578 4.908075 4.821359 48 H 3.550088 5.131426 4.545188 4.413758 4.734834 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305668 0.0724291 0.0656209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9869508711 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= -0.000025 -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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2976. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 1101 308. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2976. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2450 1406. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 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 -0.000000063 0.000000010 -0.000000034 2 9 0.000000203 0.000000698 0.000000393 3 9 0.000000105 0.000000858 0.000000176 4 8 0.000000015 0.000000122 -0.000000125 5 7 0.000000041 0.000000039 0.000000512 6 7 0.000000301 -0.000000281 0.000000497 7 7 0.000000293 -0.000000013 0.000000754 8 7 -0.000000106 -0.000000134 -0.000000255 9 7 -0.000000420 -0.000001504 -0.000000781 10 6 0.000000268 -0.000000280 0.000000607 11 6 0.000000405 0.000000086 0.000000721 12 6 0.000000297 0.000000048 0.000000299 13 6 0.000000135 0.000000401 0.000000169 14 6 0.000000008 0.000000261 -0.000000047 15 6 -0.000000121 0.000000530 -0.000000251 16 6 -0.000000097 0.000000109 -0.000000203 17 6 -0.000000088 -0.000000216 -0.000000351 18 6 -0.000000224 -0.000000389 -0.000000054 19 6 -0.000000347 -0.000001326 -0.000000680 20 6 -0.000000236 -0.000000548 -0.000000413 21 6 -0.000000222 -0.000000804 -0.000000489 22 6 -0.000000221 -0.000001066 -0.000000517 23 6 -0.000000372 -0.000001042 -0.000000526 24 6 -0.000000343 -0.000000816 -0.000000634 25 6 -0.000000238 -0.000000603 -0.000000445 26 6 0.000000161 0.000000504 0.000000196 27 6 0.000000131 0.000000549 0.000000130 28 6 0.000000089 0.000000835 0.000000212 29 6 0.000000251 0.000000996 0.000000374 30 6 0.000000250 0.000000952 0.000000440 31 6 0.000000122 0.000000785 0.000000283 32 1 0.000000277 -0.000000428 0.000000646 33 1 0.000000367 0.000000339 0.000000779 34 1 -0.000000065 -0.000000064 0.000000007 35 1 0.000000057 0.000000489 0.000000059 36 1 -0.000000112 -0.000000399 -0.000000310 37 1 -0.000000181 -0.000000804 -0.000000334 38 1 -0.000000281 -0.000001234 -0.000000523 39 1 -0.000000324 -0.000000841 -0.000000621 40 1 -0.000000232 -0.000000413 -0.000000479 41 1 0.000000026 0.000000435 0.000000060 42 1 0.000000252 0.000001184 0.000000443 43 1 0.000000288 0.000001112 0.000000540 44 1 0.000000227 0.000000221 0.000000452 45 1 0.000000098 -0.000000048 0.000000333 46 1 -0.000000144 0.000000421 -0.000000383 47 1 -0.000000164 0.000000552 -0.000000400 48 1 -0.000000067 0.000000717 -0.000000225 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001504 RMS 0.000000480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000111 RMS 0.000000028 Search for a local minimum. Step number 240 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 240 DE= -2.05D-11 DEPred=-1.18D-11 R= 1.74D+00 Trust test= 1.74D+00 RLast= 7.35D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00208 0.00314 0.00342 0.00420 0.00693 Eigenvalues --- 0.00849 0.00956 0.01331 0.01483 0.01655 Eigenvalues --- 0.01805 0.01915 0.02037 0.02072 0.02078 Eigenvalues --- 0.02139 0.02150 0.02169 0.02184 0.02194 Eigenvalues --- 0.02203 0.02211 0.02219 0.02236 0.02242 Eigenvalues --- 0.02261 0.02269 0.02286 0.02295 0.02405 Eigenvalues --- 0.02449 0.02500 0.03199 0.04546 0.04780 Eigenvalues --- 0.04888 0.05064 0.05448 0.05546 0.05598 Eigenvalues --- 0.05845 0.05929 0.06537 0.06701 0.07449 Eigenvalues --- 0.07472 0.08510 0.08659 0.09840 0.12720 Eigenvalues --- 0.14921 0.15364 0.15819 0.15903 0.15961 Eigenvalues --- 0.15993 0.16001 0.16002 0.16010 0.16019 Eigenvalues --- 0.16028 0.16098 0.16137 0.16943 0.18126 Eigenvalues --- 0.19091 0.19489 0.20764 0.21668 0.22109 Eigenvalues --- 0.22191 0.22859 0.23070 0.23505 0.23795 Eigenvalues --- 0.24234 0.24562 0.24804 0.24900 0.25010 Eigenvalues --- 0.25114 0.25378 0.25755 0.26233 0.26706 Eigenvalues --- 0.27493 0.28591 0.29548 0.29970 0.30756 Eigenvalues --- 0.32719 0.33564 0.34462 0.34500 0.34552 Eigenvalues --- 0.34685 0.34731 0.34786 0.35066 0.35349 Eigenvalues --- 0.35419 0.35446 0.35482 0.35496 0.35556 Eigenvalues --- 0.35679 0.35915 0.35996 0.36440 0.37006 Eigenvalues --- 0.39749 0.40964 0.41539 0.42242 0.42531 Eigenvalues --- 0.42975 0.44035 0.45490 0.45689 0.46795 Eigenvalues --- 0.46915 0.46964 0.47452 0.47718 0.47839 Eigenvalues --- 0.48076 0.48761 0.49269 0.51544 0.51823 Eigenvalues --- 0.52971 0.54203 0.54352 0.56791 0.59576 Eigenvalues --- 0.62415 0.68012 1.26607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 240 239 238 237 236 235 234 233 232 231 RFO step: Lambda=-1.16894889D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08477190D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001162 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 0.00000 0.00000 0.00000 0.00000 3.27903 R2 3.23777 -0.00000 0.00000 -0.00000 -0.00000 3.23777 R3 2.55707 0.00000 0.00000 0.00000 0.00000 2.55707 R4 2.53667 -0.00000 0.00000 0.00000 0.00000 2.53667 R5 2.64916 0.00000 0.00000 0.00000 0.00000 2.64916 R6 1.84578 0.00000 0.00000 0.00000 0.00000 1.84578 R7 2.54818 0.00000 0.00000 0.00000 0.00000 2.54818 R8 2.54156 -0.00000 0.00000 0.00000 0.00000 2.54156 R9 2.72919 -0.00000 0.00000 -0.00000 -0.00000 2.72919 R10 2.49586 -0.00000 0.00000 -0.00000 -0.00000 2.49586 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49618 -0.00000 0.00000 -0.00000 -0.00000 2.49618 R13 2.46433 0.00000 0.00000 -0.00000 -0.00000 2.46433 R14 2.60306 0.00000 0.00000 0.00000 0.00000 2.60306 R15 2.19649 -0.00000 0.00000 -0.00000 -0.00000 2.19649 R16 2.04433 -0.00000 0.00000 -0.00000 -0.00000 2.04433 R17 2.04313 -0.00000 0.00000 0.00000 0.00000 2.04313 R18 2.93361 -0.00000 0.00000 -0.00000 -0.00000 2.93360 R19 2.06229 -0.00000 0.00000 0.00000 0.00000 2.06229 R20 2.06255 0.00000 0.00000 0.00000 0.00000 2.06255 R21 2.95554 0.00000 0.00000 0.00000 0.00000 2.95554 R22 2.87914 0.00000 0.00000 0.00000 0.00000 2.87914 R23 2.89676 -0.00000 0.00000 -0.00000 -0.00000 2.89676 R24 2.84058 0.00000 0.00000 -0.00000 -0.00000 2.84058 R25 2.06661 0.00000 0.00000 0.00000 0.00000 2.06661 R26 2.06442 0.00000 0.00000 0.00000 0.00000 2.06442 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59095 -0.00000 0.00000 -0.00000 -0.00000 2.59094 R30 2.04201 -0.00000 0.00000 -0.00000 -0.00000 2.04201 R31 2.77577 -0.00000 0.00000 -0.00000 -0.00000 2.77577 R32 2.70034 0.00000 0.00000 0.00000 0.00000 2.70034 R33 2.64985 -0.00000 0.00000 -0.00000 -0.00000 2.64985 R34 2.64868 -0.00000 0.00000 0.00000 0.00000 2.64868 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05052 -0.00000 0.00000 0.00000 0.00000 2.05052 R37 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64725 0.00000 0.00000 0.00000 0.00000 2.64725 R40 2.61851 -0.00000 0.00000 -0.00000 -0.00000 2.61851 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 2.63625 0.00000 0.00000 -0.00000 -0.00000 2.63625 R44 2.63798 0.00000 0.00000 0.00000 0.00000 2.63798 R45 2.61936 0.00000 0.00000 0.00000 0.00000 2.61936 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61876 -0.00000 0.00000 -0.00000 -0.00000 2.61876 R48 2.62818 -0.00000 0.00000 0.00000 0.00000 2.62818 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61715 -0.00000 0.00000 -0.00000 -0.00000 2.61715 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56465 0.00000 0.00000 0.00000 0.00000 1.56465 A2 1.85758 -0.00000 0.00000 -0.00000 -0.00000 1.85758 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.11036 0.00000 0.00000 0.00000 0.00000 2.11036 A5 2.25826 -0.00000 0.00000 -0.00000 -0.00000 2.25826 A6 1.78747 -0.00000 0.00000 -0.00000 -0.00000 1.78747 A7 1.78454 -0.00000 0.00000 -0.00000 -0.00000 1.78454 A8 1.96018 0.00000 0.00000 0.00000 0.00000 1.96018 A9 2.01053 0.00000 0.00000 0.00000 0.00000 2.01053 A10 2.12142 -0.00000 0.00000 -0.00000 -0.00000 2.12142 A11 2.15121 -0.00000 0.00000 -0.00000 -0.00000 2.15121 A12 1.92827 0.00000 0.00000 0.00000 0.00000 1.92827 A13 2.14580 -0.00000 0.00000 -0.00000 -0.00000 2.14580 A14 2.20906 -0.00000 0.00000 -0.00000 -0.00000 2.20906 A15 1.96613 0.00000 0.00000 0.00000 0.00000 1.96613 A16 1.90001 -0.00000 0.00000 -0.00000 -0.00000 1.90001 A17 1.85811 -0.00000 0.00000 0.00000 0.00000 1.85811 A18 1.92877 -0.00000 0.00000 -0.00000 -0.00000 1.92877 A19 1.91261 -0.00000 0.00000 0.00000 0.00000 1.91261 A20 1.89580 -0.00000 0.00000 -0.00000 -0.00000 1.89580 A21 1.91772 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000066 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-3.497209D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963928 7.975237 6.692538 2 9 0 -2.001262 10.812192 2.800645 3 9 0 2.380795 9.369818 -0.041607 4 8 0 1.081696 8.427955 4.472778 5 7 0 1.113057 11.199952 5.092891 6 7 0 2.115474 10.928003 5.952826 7 7 0 2.702483 12.609300 4.559579 8 7 0 -0.488442 7.381184 6.490046 9 7 0 3.763519 4.213862 11.973990 10 6 0 3.041948 11.797877 5.593176 11 6 0 1.480419 12.199220 4.271087 12 6 0 -0.110830 10.433497 5.113689 13 6 0 -0.055746 9.193708 4.181044 14 6 0 -1.351870 8.340590 4.376920 15 6 0 -1.362346 7.116073 3.454838 16 6 0 -1.474214 7.892838 5.806628 17 6 0 -2.183559 7.277741 8.049044 18 6 0 -0.863940 7.032997 7.768803 19 6 0 2.979738 4.694529 11.262891 20 6 0 0.123598 6.439555 8.679947 21 6 0 -0.114764 6.363671 10.059696 22 6 0 0.815702 5.790181 10.909671 23 6 0 2.015252 5.284741 10.389201 24 6 0 2.268866 5.362411 9.013678 25 6 0 1.328754 5.935243 8.172197 26 6 0 0.065416 9.648017 2.731833 27 6 0 1.181930 9.294131 1.974005 28 6 0 1.294470 9.726226 0.661790 29 6 0 0.328221 10.510804 0.052517 30 6 0 -0.790361 10.871021 0.796339 31 6 0 -0.900856 10.438655 2.107409 32 1 0 3.995472 11.851805 6.101311 33 1 0 0.834180 12.593237 3.499030 34 1 0 0.907117 7.988419 5.327388 35 1 0 -2.211776 8.973378 4.140051 36 1 0 -2.733601 7.070147 8.955700 37 1 0 -1.028459 6.771492 10.479525 38 1 0 0.624297 5.738309 11.976025 39 1 0 3.197539 4.971583 8.611793 40 1 0 1.519889 5.989458 7.106323 41 1 0 1.956956 8.682333 2.418513 42 1 0 0.450739 10.829931 -0.976322 43 1 0 -1.578963 11.482782 0.372261 44 1 0 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6.330186 9.522014 4.977405 5.915256 18 C 2.540889 6.344951 8.774482 4.073719 5.332217 19 C 8.184030 11.569173 12.247805 7.977886 9.158271 20 C 3.980067 7.628970 9.473484 4.750996 6.042134 21 C 4.696024 8.720208 10.830561 6.075067 7.040335 22 C 6.069950 9.945460 11.627287 6.961480 7.949149 23 C 6.759905 10.211330 11.208177 6.764272 7.990905 24 C 6.292590 9.302467 9.903031 5.605953 7.126384 25 C 4.977759 7.982932 8.964914 4.467701 6.102935 26 C 5.259496 2.373014 3.623582 2.356324 3.013412 27 C 6.418112 3.622230 2.346423 2.646540 3.655728 28 C 7.587479 4.076257 1.342347 4.031676 4.673269 29 C 7.833085 3.615181 2.350270 4.944157 5.147452 30 C 6.919185 2.342432 3.607214 4.794723 4.710792 31 C 5.598937 1.353145 4.065700 3.683530 3.680831 32 H 7.988153 6.923584 6.819302 4.781733 3.122521 33 H 6.778646 3.420467 5.031755 4.284744 2.135278 34 H 4.104729 4.776693 5.736383 0.976743 3.226662 35 H 2.842043 2.284635 6.223756 3.354870 4.113399 36 H 2.448293 7.240436 10.601748 6.041251 6.839105 37 H 4.419990 8.731482 11.360832 6.578573 7.294735 38 H 6.767159 10.808582 12.676617 7.983867 8.800339 39 H 7.118227 9.742160 9.741297 5.792646 7.451196 40 H 4.921296 7.361802 7.953671 3.615776 5.600774 41 H 6.556095 4.511077 2.589298 2.247397 3.768670 42 H 8.866828 4.503122 2.594367 5.988346 6.116448 43 H 7.359816 2.554423 4.507282 5.764140 5.441628 44 H 4.149888 2.310159 6.143989 3.358791 2.072646 45 H 3.491395 3.838473 6.765821 2.722264 2.042161 46 H 4.205787 4.649471 5.472877 2.618294 5.172281 47 H 3.463377 4.388216 6.570841 3.938013 5.954074 48 H 4.608658 3.470422 4.877695 3.354514 5.254031 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432709 6.421986 0.000000 9 N 9.167887 11.250896 7.627892 0.000000 10 C 1.320751 1.357191 5.724963 9.937441 0.000000 11 C 2.201712 1.320921 5.658062 11.327542 2.085035 12 C 2.430045 3.599429 3.369504 10.037837 3.468639 13 C 3.295632 4.406516 2.967146 10.005781 4.286201 14 C 4.604418 5.890079 2.476140 10.045524 5.721691 15 C 5.732887 6.922343 3.169618 10.357281 6.774186 16 C 4.703133 6.422223 1.304069 8.888479 5.974162 17 C 6.016663 8.029651 2.305341 7.756307 7.332724 18 C 5.229317 7.356198 1.377481 6.858899 6.534018 19 C 8.234072 10.375686 6.482780 1.162331 9.088844 20 C 5.617022 7.854543 2.461083 5.390125 6.837876 21 C 6.532494 8.786129 3.730600 4.829832 7.710073 22 C 7.256510 9.507050 4.874953 3.508159 8.325485 23 C 7.178988 9.386476 5.085958 2.591289 8.153336 24 C 6.353594 8.517302 4.248166 3.509500 7.328896 25 C 5.520163 7.712405 2.867504 4.831652 6.629997 26 C 4.026897 4.366232 4.423737 11.341228 4.654990 27 C 4.401370 4.470752 5.181132 11.509710 4.777741 28 C 5.487566 5.048503 6.530434 12.823737 5.627077 29 C 6.179157 5.509484 7.204390 13.913097 6.302363 30 C 5.919163 5.420660 6.684939 13.783884 6.209292 31 C 4.911714 4.869177 5.359638 12.563990 5.435417 32 H 2.099964 2.150013 6.343741 9.637445 1.081812 33 H 3.230455 2.148390 6.153129 12.272730 3.145201 34 H 3.239206 5.016514 1.915226 8.159879 4.374942 35 H 5.082500 6.127469 3.320759 10.942017 6.139299 36 H 6.885770 8.919591 3.349169 7.712393 8.186267 37 H 6.903035 9.112940 4.071767 5.633644 8.106118 38 H 8.089219 10.321485 5.833798 3.489793 9.127111 39 H 6.612103 8.660268 4.888194 3.492684 7.465557 40 H 5.106320 7.190740 2.519939 5.646309 6.192254 41 H 4.190409 4.534429 4.924463 10.702245 4.578461 42 H 7.126995 6.235600 8.277836 14.915008 7.128085 43 H 6.715605 6.093722 7.445779 14.696238 6.979259 44 H 3.257741 3.958139 4.082526 10.968938 4.115929 45 H 2.515380 4.185040 2.759196 9.212354 3.745355 46 H 5.631210 6.950424 2.986332 9.629684 6.655983 47 H 6.631673 7.912925 3.468295 10.537646 7.735494 48 H 6.078907 6.931773 4.176432 11.319064 6.977636 11 12 13 14 15 11 C 0.000000 12 C 2.521871 0.000000 13 C 3.376539 1.552397 0.000000 14 C 4.787702 2.542295 1.564006 0.000000 15 C 5.880983 3.914509 2.559521 1.532902 0.000000 16 C 5.443590 2.965456 2.519293 1.503169 2.479273 17 C 7.205460 4.782395 4.812477 3.912269 4.669824 18 C 6.664825 4.379521 4.265427 3.667799 4.343456 19 C 10.365986 8.961029 8.922406 8.914774 9.256525 20 C 7.379212 5.359545 5.278035 4.930212 5.474256 21 C 8.372947 6.405192 6.524657 6.142686 6.763632 22 C 9.251402 7.484133 7.590642 7.340286 7.878859 23 C 9.248102 7.672088 7.623009 7.538119 7.927631 24 C 8.357977 6.825598 6.590676 6.593846 6.867441 25 C 7.380995 5.626825 5.335142 5.232167 5.557864 26 C 3.298511 2.514215 1.523577 2.534634 2.995326 27 C 3.715538 3.581480 2.532380 3.619859 3.661986 28 C 4.379190 4.721706 3.806811 4.767105 4.655394 29 C 4.687712 5.080768 4.350507 5.121816 5.094900 30 C 4.358260 4.392346 3.848281 4.420287 4.636207 31 C 3.667636 3.108357 2.562043 3.123455 3.614982 32 H 3.129842 4.455190 5.212032 6.625422 7.624775 33 H 1.081178 2.857385 3.579652 4.861534 5.901356 34 H 4.378961 2.657121 1.921961 2.475972 3.068859 35 H 4.904644 2.737497 2.167646 1.093602 2.154212 36 H 8.124713 5.740391 5.871776 4.948579 5.669385 37 H 8.619710 6.560831 6.817929 6.309393 7.041054 38 H 10.091699 8.347266 8.553594 8.271850 8.857517 39 H 8.604009 7.281108 6.931215 7.069758 7.210102 40 H 6.826512 5.136080 4.615961 4.607001 4.786426 41 H 4.003450 3.821817 2.723782 3.860113 3.813779 42 H 5.520009 6.128683 5.434352 6.172797 6.059307 43 H 5.007389 5.073219 4.697539 5.095315 5.349519 44 H 2.723468 1.091316 2.188169 2.813054 4.223482 45 H 3.300827 1.091453 2.176489 2.731044 4.174186 46 H 6.060767 4.218440 2.781334 2.167862 1.092443 47 H 6.834324 4.708121 3.511275 2.170684 1.092973 48 H 5.862041 4.237242 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735481 6.607680 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719644 3.026246 2.501490 3.716134 1.402242 22 C 5.975444 4.403588 3.772379 2.451178 2.423296 23 C 6.322856 5.203691 4.267625 1.428957 2.798838 24 C 5.540657 4.941974 3.762319 2.451604 2.423591 25 C 4.157490 3.762155 2.485095 3.717191 1.401621 26 C 3.860761 6.240899 5.750921 10.286363 6.758526 27 C 4.869057 7.231766 6.548129 10.520069 7.364668 28 C 6.123421 8.524276 7.900750 11.855018 8.744370 29 C 6.573608 8.983662 8.547366 12.904731 9.541986 30 C 5.868580 8.213062 7.959340 12.724441 9.089802 31 C 4.527046 6.851257 6.606909 11.483764 7.761480 32 H 6.758530 7.930710 7.043815 8.882580 7.136752 33 H 5.722538 7.619966 7.213241 11.281425 8.075558 34 H 2.430956 4.179085 3.163856 7.097582 3.775253 35 H 2.118737 4.261010 4.330079 9.797715 5.699552 36 H 3.489918 1.080586 2.214890 6.603707 2.938924 37 H 4.826186 2.738208 2.728271 4.581821 2.162382 38 H 6.863468 5.067059 4.646696 2.673227 3.406842 39 H 6.182876 5.881434 4.632026 2.674418 3.407154 40 H 3.778454 4.032856 2.685236 4.591847 2.151397 41 H 4.886262 7.128788 6.269240 9.755598 6.899045 42 H 7.638088 10.050613 9.624048 13.922548 10.612539 43 H 6.513909 8.773876 8.661448 13.618662 9.866636 44 H 3.379842 5.136000 5.003898 9.876003 6.124079 45 H 2.551911 3.918836 3.530729 8.121780 4.475401 46 H 2.763979 4.793455 4.183916 8.566038 5.079269 47 H 2.689684 4.480805 4.392784 9.428153 5.578143 48 H 3.434282 5.703984 5.399763 10.234439 6.521948 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426822 1.400862 0.000000 25 C 2.414528 2.788912 2.410298 1.385655 0.000000 26 C 8.032245 9.073194 9.026367 7.917272 6.706584 27 C 8.697552 9.605098 9.358694 8.136145 7.051331 28 C 10.080346 10.988209 10.717688 9.473457 8.413023 29 C 10.841522 11.849039 11.704907 10.515440 9.373689 30 C 10.323877 11.431267 11.449934 10.355111 9.124464 31 C 8.970078 10.101222 10.181089 9.138487 7.876137 32 H 7.917226 8.365079 8.089104 7.319514 6.812171 33 H 9.096721 10.059797 10.113531 9.206222 8.149355 34 H 5.106740 6.000208 5.844637 4.726417 3.533589 35 H 6.800752 8.070076 8.397957 7.541053 6.166346 36 H 2.928520 4.248985 5.272021 5.286247 4.290060 37 H 1.085087 2.132821 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158354 3.409018 3.873519 39 H 3.873716 3.409324 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394010 2.142933 1.084233 41 H 8.249600 9.042498 8.664808 7.390222 6.406718 42 H 11.918934 12.915461 12.742525 11.532540 10.412699 43 H 11.054211 12.213809 12.315566 11.266713 10.003450 44 H 7.090856 8.248150 8.557971 7.779327 6.543235 45 H 5.418957 6.518609 6.814161 6.092893 4.902406 46 H 6.434520 7.421077 7.300054 6.144437 4.914846 47 H 6.773552 7.929202 8.084592 7.121575 5.810537 48 H 7.826556 8.928639 8.928149 7.816272 6.534869 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395957 2.380279 2.723385 2.395500 1.384939 32 H 5.626314 5.611807 6.434431 7.199648 7.211717 33 H 3.139094 3.651127 4.059748 4.058444 3.593007 34 H 3.193686 3.609097 4.993778 5.875527 5.632161 35 H 2.761126 4.038796 4.995883 5.052049 4.099010 36 H 7.294958 8.307920 9.595262 10.023948 9.208583 37 H 8.336526 9.142941 10.512581 11.159997 10.517933 38 H 10.052524 10.629921 12.015180 12.846572 12.382705 39 H 8.139604 8.173575 9.456789 10.591372 10.572986 40 H 5.885295 6.113572 7.452936 8.462790 8.305589 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411441 3.870182 3.380227 2.164331 1.084430 44 H 2.738362 3.986808 4.924685 4.980569 4.046574 45 H 3.459716 4.486824 5.711446 6.134234 5.429872 46 H 3.321292 3.651947 4.734081 5.439960 5.222888 47 H 4.004647 4.723697 5.636631 5.958199 5.404405 48 H 2.663039 3.187349 3.924801 4.234175 3.847353 31 32 33 34 35 31 C 0.000000 32 H 6.474741 0.000000 33 H 3.096640 4.161173 0.000000 34 H 4.431781 5.006261 4.955055 0.000000 35 H 2.827929 7.117711 4.774111 3.479570 0.000000 36 H 7.848878 8.734542 8.544521 5.221370 5.204331 37 H 9.140934 8.379631 9.278440 5.636655 6.814504 38 H 11.036708 9.124249 10.903831 7.024768 8.939322 39 H 9.433596 7.367271 9.477100 5.013447 8.079080 40 H 7.116495 6.442490 7.555969 2.745167 5.623866 41 H 3.368759 5.269165 4.209906 3.169421 4.519594 42 H 3.389588 7.981369 4.825459 6.929591 6.059130 43 H 2.135596 8.002032 4.102810 6.553202 4.570974 44 H 2.802976 5.152989 2.684239 3.639716 2.561260 45 H 4.102921 4.594123 3.789912 2.552692 3.023437 46 H 4.246934 7.399135 6.235507 2.645292 3.062039 47 H 4.425974 8.583118 6.822668 3.878723 2.513590 48 H 3.064513 7.871964 5.722034 3.742021 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306241 0.000000 38 H 4.708677 2.457353 0.000000 39 H 6.300846 4.958543 4.304358 0.000000 40 H 4.762380 4.299319 4.957738 2.473261 0.000000 41 H 8.205808 8.805903 10.089068 7.325670 5.423852 42 H 11.086977 12.243177 13.918263 11.567070 9.481688 43 H 9.720080 11.164948 13.133951 11.536922 9.226434 44 H 6.026934 7.105301 9.057718 8.292728 6.097799 45 H 4.824244 5.524312 7.339414 6.662772 4.587164 46 H 5.804909 6.869981 8.446138 6.371973 4.036492 47 H 5.371501 6.958571 8.857944 7.541254 5.154881 48 H 6.700665 8.106389 9.918053 8.081847 5.697027 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953018 2.522812 0.000000 44 H 4.472758 5.980394 4.525142 0.000000 45 H 4.562841 7.193157 6.080593 1.772827 0.000000 46 H 3.490852 6.395499 6.058335 4.762406 4.401566 47 H 4.892011 6.872574 5.984580 4.908074 4.821360 48 H 3.550089 5.131427 4.545189 4.413757 4.734834 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305668 0.0724291 0.0656209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9870543398 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= 0.000013 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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 380. Iteration 1 A*A^-1 deviation from orthogonality is 3.35D-15 for 3009 2537. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 380. Iteration 1 A^-1*A deviation from orthogonality is 4.00D-15 for 3112 1481. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 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 -0.000000069 0.000000076 -0.000000182 2 9 0.000000227 0.000000696 0.000000411 3 9 0.000000120 0.000000842 0.000000171 4 8 -0.000000017 0.000000117 0.000000049 5 7 0.000000333 -0.000000006 0.000000487 6 7 0.000000159 -0.000000206 0.000000449 7 7 0.000000379 -0.000000030 0.000000749 8 7 -0.000000130 -0.000000088 -0.000000214 9 7 -0.000000394 -0.000001524 -0.000000748 10 6 0.000000278 -0.000000287 0.000000686 11 6 0.000000275 0.000000127 0.000000685 12 6 0.000000107 0.000000122 0.000000381 13 6 0.000000041 0.000000223 0.000000110 14 6 -0.000000029 0.000000390 -0.000000035 15 6 -0.000000095 0.000000511 -0.000000292 16 6 0.000000001 0.000000071 -0.000000094 17 6 -0.000000153 -0.000000287 -0.000000195 18 6 -0.000000095 -0.000000305 -0.000000424 19 6 -0.000000541 -0.000001204 -0.000000842 20 6 -0.000000196 -0.000000591 -0.000000392 21 6 -0.000000207 -0.000000845 -0.000000318 22 6 -0.000000201 -0.000001106 -0.000000528 23 6 -0.000000246 -0.000001096 -0.000000574 24 6 -0.000000287 -0.000000834 -0.000000438 25 6 -0.000000195 -0.000000603 -0.000000479 26 6 0.000000104 0.000000540 0.000000209 27 6 0.000000065 0.000000590 0.000000168 28 6 0.000000171 0.000000795 0.000000241 29 6 0.000000190 0.000001013 0.000000364 30 6 0.000000227 0.000000972 0.000000426 31 6 0.000000227 0.000000702 0.000000384 32 1 0.000000286 -0.000000430 0.000000649 33 1 0.000000370 0.000000311 0.000000750 34 1 -0.000000031 0.000000003 -0.000000159 35 1 0.000000047 0.000000448 0.000000067 36 1 -0.000000179 -0.000000386 -0.000000275 37 1 -0.000000213 -0.000000829 -0.000000340 38 1 -0.000000311 -0.000001245 -0.000000540 39 1 -0.000000348 -0.000000803 -0.000000649 40 1 -0.000000229 -0.000000389 -0.000000460 41 1 0.000000042 0.000000424 0.000000033 42 1 0.000000246 0.000001190 0.000000422 43 1 0.000000296 0.000001112 0.000000534 44 1 0.000000227 0.000000226 0.000000476 45 1 0.000000145 -0.000000085 0.000000264 46 1 -0.000000170 0.000000404 -0.000000384 47 1 -0.000000157 0.000000566 -0.000000392 48 1 -0.000000074 0.000000710 -0.000000212 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001524 RMS 0.000000479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000205 RMS 0.000000032 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= 4.73D-11 DEPred=-3.50D-12 R=-1.35D+01 Trust test=-1.35D+01 RLast= 3.90D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00208 0.00314 0.00342 0.00420 0.00693 Eigenvalues --- 0.00849 0.00956 0.01331 0.01483 0.01655 Eigenvalues --- 0.01805 0.01915 0.02037 0.02072 0.02078 Eigenvalues --- 0.02139 0.02150 0.02169 0.02184 0.02194 Eigenvalues --- 0.02203 0.02211 0.02219 0.02236 0.02242 Eigenvalues --- 0.02261 0.02269 0.02286 0.02295 0.02405 Eigenvalues --- 0.02449 0.02500 0.03199 0.04546 0.04780 Eigenvalues --- 0.04888 0.05064 0.05448 0.05546 0.05598 Eigenvalues --- 0.05845 0.05929 0.06537 0.06701 0.07449 Eigenvalues --- 0.07472 0.08510 0.08659 0.09840 0.12720 Eigenvalues --- 0.14921 0.15364 0.15819 0.15903 0.15961 Eigenvalues --- 0.15993 0.16001 0.16002 0.16010 0.16019 Eigenvalues --- 0.16028 0.16098 0.16137 0.16943 0.18126 Eigenvalues --- 0.19091 0.19489 0.20764 0.21668 0.22109 Eigenvalues --- 0.22191 0.22859 0.23070 0.23505 0.23795 Eigenvalues --- 0.24234 0.24562 0.24804 0.24900 0.25010 Eigenvalues --- 0.25114 0.25378 0.25755 0.26233 0.26706 Eigenvalues --- 0.27493 0.28591 0.29548 0.29970 0.30756 Eigenvalues --- 0.32719 0.33564 0.34462 0.34500 0.34552 Eigenvalues --- 0.34685 0.34731 0.34786 0.35066 0.35349 Eigenvalues --- 0.35419 0.35446 0.35482 0.35496 0.35556 Eigenvalues --- 0.35679 0.35915 0.35996 0.36440 0.37006 Eigenvalues --- 0.39749 0.40964 0.41539 0.42242 0.42531 Eigenvalues --- 0.42975 0.44035 0.45490 0.45689 0.46795 Eigenvalues --- 0.46915 0.46964 0.47452 0.47718 0.47839 Eigenvalues --- 0.48076 0.48761 0.49269 0.51544 0.51823 Eigenvalues --- 0.52971 0.54203 0.54352 0.56791 0.59576 Eigenvalues --- 0.62415 0.68012 1.26607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 241 240 239 238 237 236 235 234 233 232 RFO step: Lambda=-2.08555191D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08477193D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001810 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 -0.00000 0.00000 -0.00000 -0.00000 3.27903 R2 3.23777 0.00000 0.00000 0.00000 0.00000 3.23777 R3 2.55707 -0.00000 0.00000 -0.00000 -0.00000 2.55707 R4 2.53667 0.00000 0.00000 -0.00000 -0.00000 2.53667 R5 2.64916 -0.00000 0.00000 0.00000 0.00000 2.64916 R6 1.84578 -0.00000 0.00000 -0.00000 -0.00000 1.84578 R7 2.54818 -0.00000 0.00000 -0.00000 -0.00000 2.54818 R8 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R9 2.72919 0.00000 0.00000 0.00000 0.00000 2.72919 R10 2.49586 -0.00000 0.00000 0.00000 0.00000 2.49586 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49618 0.00000 0.00000 0.00000 0.00000 2.49618 R13 2.46433 -0.00000 0.00000 0.00000 0.00000 2.46433 R14 2.60306 -0.00000 0.00000 -0.00000 -0.00000 2.60306 R15 2.19649 0.00000 0.00000 0.00000 0.00000 2.19649 R16 2.04433 0.00000 0.00000 0.00000 0.00000 2.04433 R17 2.04313 0.00000 0.00000 -0.00000 -0.00000 2.04313 R18 2.93360 -0.00000 0.00000 0.00000 0.00000 2.93360 R19 2.06229 -0.00000 0.00000 -0.00000 -0.00000 2.06229 R20 2.06255 -0.00000 0.00000 -0.00000 -0.00000 2.06255 R21 2.95554 -0.00000 0.00000 -0.00000 -0.00000 2.95554 R22 2.87914 -0.00000 0.00000 -0.00000 -0.00000 2.87914 R23 2.89676 0.00000 0.00000 0.00000 0.00000 2.89676 R24 2.84058 -0.00000 0.00000 0.00000 0.00000 2.84058 R25 2.06661 -0.00000 0.00000 0.00000 0.00000 2.06661 R26 2.06442 -0.00000 0.00000 0.00000 0.00000 2.06442 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06500 -0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59094 0.00000 0.00000 0.00000 0.00000 2.59095 R30 2.04201 0.00000 0.00000 -0.00000 -0.00000 2.04201 R31 2.77577 0.00000 0.00000 0.00000 0.00000 2.77577 R32 2.70034 -0.00000 0.00000 -0.00000 -0.00000 2.70034 R33 2.64985 0.00000 0.00000 0.00000 0.00000 2.64985 R34 2.64868 0.00000 0.00000 -0.00000 -0.00000 2.64868 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05052 0.00000 0.00000 -0.00000 -0.00000 2.05052 R37 2.64918 -0.00000 0.00000 0.00000 0.00000 2.64918 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64725 -0.00000 0.00000 -0.00000 -0.00000 2.64725 R40 2.61851 -0.00000 0.00000 0.00000 0.00000 2.61851 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 2.63625 -0.00000 0.00000 0.00000 0.00000 2.63625 R44 2.63798 -0.00000 0.00000 -0.00000 -0.00000 2.63798 R45 2.61936 0.00000 0.00000 -0.00000 -0.00000 2.61936 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61876 0.00000 0.00000 0.00000 0.00000 2.61876 R48 2.62818 0.00000 0.00000 -0.00000 -0.00000 2.62818 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61715 0.00000 0.00000 0.00000 0.00000 2.61715 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56465 -0.00000 0.00000 0.00000 0.00000 1.56465 A2 1.85758 0.00000 0.00000 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D103 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D104 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D105 -0.01260 0.00000 0.00000 0.00000 0.00000 -0.01260 D106 3.12606 0.00000 0.00000 0.00000 0.00000 3.12607 D107 -3.13848 0.00000 0.00000 -0.00000 -0.00000 -3.13848 D108 0.00019 0.00000 0.00000 -0.00000 -0.00000 0.00019 D109 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D110 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D111 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D112 -3.14090 -0.00000 0.00000 -0.00000 -0.00000 -3.14090 D113 -3.14117 -0.00000 0.00000 -0.00000 -0.00000 -3.14117 D114 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D115 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D116 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D117 0.00007 -0.00000 0.00000 -0.00000 -0.00000 0.00007 D118 -3.14079 -0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D120 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D121 3.13842 0.00000 0.00000 0.00000 0.00000 3.13842 D122 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D123 -0.00389 -0.00000 0.00000 0.00000 0.00000 -0.00389 D124 3.14058 -0.00000 0.00000 -0.00000 -0.00000 3.14058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000105 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-7.609549D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963929 7.975238 6.692540 2 9 0 -2.001261 10.812197 2.800646 3 9 0 2.380786 9.369805 -0.041612 4 8 0 1.081695 8.427958 4.472778 5 7 0 1.113063 11.199952 5.092888 6 7 0 2.115473 10.928009 5.952833 7 7 0 2.702499 12.609289 4.559572 8 7 0 -0.488441 7.381191 6.490049 9 7 0 3.763519 4.213862 11.973990 10 6 0 3.041953 11.797875 5.593181 11 6 0 1.480435 12.199210 4.271076 12 6 0 -0.110828 10.433502 5.113687 13 6 0 -0.055747 9.193712 4.181044 14 6 0 -1.351871 8.340596 4.376923 15 6 0 -1.362352 7.116078 3.454842 16 6 0 -1.474213 7.892844 5.806632 17 6 0 -2.183560 7.277739 8.049045 18 6 0 -0.863940 7.032999 7.768805 19 6 0 2.979739 4.694530 11.262891 20 6 0 0.123598 6.439556 8.679949 21 6 0 -0.114778 6.363641 10.059694 22 6 0 0.815688 5.790151 10.909668 23 6 0 2.015253 5.284742 10.389202 24 6 0 2.268881 5.362442 9.013684 25 6 0 1.328768 5.935274 8.172203 26 6 0 0.065413 9.648017 2.731832 27 6 0 1.181925 9.294126 1.974003 28 6 0 1.294463 9.726218 0.661786 29 6 0 0.328215 10.510798 0.052513 30 6 0 -0.790364 10.871019 0.796337 31 6 0 -0.900857 10.438656 2.107409 32 1 0 3.995474 11.851805 6.101322 33 1 0 0.834203 12.593221 3.499009 34 1 0 0.907116 7.988423 5.327388 35 1 0 -2.211777 8.973385 4.140056 36 1 0 -2.733603 7.070144 8.955700 37 1 0 -1.028485 6.771437 10.479520 38 1 0 0.624272 5.738254 11.976019 39 1 0 3.197565 4.971639 8.611801 40 1 0 1.519914 5.989512 7.106332 41 1 0 1.956951 8.682328 2.418510 42 1 0 0.450731 10.829922 -0.976327 43 1 0 -1.578966 11.482781 0.372260 44 1 0 -0.940220 11.085501 4.834442 45 1 0 -0.254944 10.108843 6.145721 46 1 0 -0.479323 6.499206 3.636944 47 1 0 -2.254902 6.511471 3.634829 48 1 0 -1.362593 7.423915 2.406347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911405 0.000000 3 F 8.709742 5.418604 0.000000 4 O 4.636741 4.240900 4.791079 0.000000 5 N 5.438707 3.886354 5.596396 2.840682 0.000000 6 N 5.921684 5.186251 6.199336 3.083750 1.348438 7 N 7.624459 5.333734 5.636369 4.485317 2.190196 8 N 2.553808 5.260430 7.406055 2.762323 4.370333 9 N 9.343459 12.685462 13.148019 9.012157 10.157753 10 C 7.203594 5.848404 6.171188 4.056385 2.080486 11 C 6.592253 4.025938 5.235976 3.797634 1.344936 12 C 4.083629 3.011196 5.823804 2.419728 1.444226 13 C 4.031105 2.882710 4.878374 1.401878 2.494510 14 C 2.845047 3.002527 5.874986 2.437019 3.842451 15 C 3.712935 3.807555 5.596031 2.954756 5.048654 16 C 1.735187 4.223310 7.158519 2.932265 4.259155 17 C 1.713355 6.330190 9.522013 4.977406 5.915264 18 C 2.540889 6.344954 8.774482 4.073720 5.332220 19 C 8.184030 11.569175 12.247806 7.977888 9.158272 20 C 3.980067 7.628972 9.473484 4.750998 6.042138 21 C 4.696023 8.720220 10.830570 6.075079 7.040360 22 C 6.069949 9.945471 11.627296 6.961490 7.949171 23 C 6.759906 10.211333 11.208178 6.764274 7.990907 24 C 6.292592 9.302461 9.903023 5.605945 7.126365 25 C 4.977761 7.982925 8.964905 4.467691 6.102914 26 C 5.259497 2.373014 3.623582 2.356324 3.013413 27 C 6.418112 3.622230 2.346423 2.646540 3.655730 28 C 7.587478 4.076257 1.342347 4.031676 4.673272 29 C 7.833085 3.615181 2.350270 4.944158 5.147455 30 C 6.919186 2.342432 3.607214 4.794723 4.710794 31 C 5.598939 1.353145 4.065700 3.683530 3.680833 32 H 7.988153 6.923588 6.819324 4.781735 3.122521 33 H 6.778659 3.420471 5.031732 4.284728 2.135277 34 H 4.104729 4.776692 5.736383 0.976743 3.226659 35 H 2.842042 2.284636 6.223756 3.354870 4.113400 36 H 2.448293 7.240439 10.601747 6.041253 6.839114 37 H 4.419989 8.731503 11.360849 6.578592 7.294778 38 H 6.767158 10.808597 12.676631 7.983882 8.800373 39 H 7.118229 9.742147 9.741282 5.792630 7.451161 40 H 4.921299 7.361786 7.953652 3.615751 5.600730 41 H 6.556094 4.511077 2.589298 2.247398 3.768671 42 H 8.866828 4.503122 2.594368 5.988346 6.116451 43 H 7.359818 2.554423 4.507282 5.764140 5.441631 44 H 4.149898 2.310158 6.143989 3.358791 2.072647 45 H 3.491401 3.838471 6.765822 2.722263 2.042161 46 H 4.205782 4.649471 5.472874 2.618297 5.172280 47 H 3.463369 4.388215 6.570837 3.938014 5.954073 48 H 4.608653 3.470421 4.877692 3.354516 5.254031 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432706 6.421981 0.000000 9 N 9.167887 11.250891 7.627893 0.000000 10 C 1.320751 1.357191 5.724959 9.937436 0.000000 11 C 2.201712 1.320922 5.658058 11.327540 2.085035 12 C 2.430045 3.599430 3.369506 10.037841 3.468639 13 C 3.295636 4.406514 2.967147 10.005784 4.286204 14 C 4.604419 5.890077 2.476140 10.045525 5.721692 15 C 5.732891 6.922341 3.169620 10.357282 6.774188 16 C 4.703132 6.422222 1.304069 8.888479 5.974160 17 C 6.016665 8.029658 2.305341 7.756307 7.332727 18 C 5.229317 7.356199 1.377481 6.858899 6.534017 19 C 8.234072 10.375681 6.482781 1.162331 9.088839 20 C 5.617022 7.854542 2.461083 5.390125 6.837874 21 C 6.532517 8.786154 3.730603 4.829831 7.710097 22 C 7.256531 9.507072 4.874956 3.508159 8.325506 23 C 7.178988 9.386473 5.085958 2.591288 8.153333 24 C 6.353572 8.517272 4.248165 3.509500 7.328866 25 C 5.520137 7.712374 2.867502 4.831652 6.629966 26 C 4.026906 4.366232 4.423737 11.341230 4.654997 27 C 4.401383 4.470751 5.181131 11.509712 4.777752 28 C 5.487581 5.048505 6.530433 12.823739 5.627090 29 C 6.179169 5.509489 7.204390 13.913099 6.302376 30 C 5.919171 5.420665 6.684939 13.783886 6.209302 31 C 4.911721 4.869181 5.359638 12.563992 5.435424 32 H 2.099964 2.150013 6.343736 9.637438 1.081812 33 H 3.230455 2.148390 6.153126 12.272728 3.145201 34 H 3.239208 5.016507 1.915226 8.159881 4.374940 35 H 5.082500 6.127470 3.320759 10.942018 6.139300 36 H 6.885773 8.919600 3.349169 7.712395 8.186270 37 H 6.903076 9.112987 4.071772 5.633643 8.106162 38 H 8.089252 10.321522 5.833801 3.489793 9.127147 39 H 6.612063 8.660216 4.888191 3.492684 7.465506 40 H 5.106270 7.190683 2.519934 5.646308 6.192197 41 H 4.190424 4.534425 4.924463 10.702247 4.578472 42 H 7.127008 6.235606 8.277836 14.915010 7.128099 43 H 6.715612 6.093730 7.445780 14.696240 6.979269 44 H 3.257739 3.958141 4.082530 10.968944 4.115929 45 H 2.515375 4.185040 2.759197 9.212360 3.745352 46 H 5.631217 6.950420 2.986334 9.629685 6.655986 47 H 6.631676 7.912923 3.468297 10.537647 7.735495 48 H 6.078913 6.931771 4.176433 11.319066 6.977640 11 12 13 14 15 11 C 0.000000 12 C 2.521872 0.000000 13 C 3.376534 1.552397 0.000000 14 C 4.787700 2.542295 1.564006 0.000000 15 C 5.880979 3.914509 2.559521 1.532902 0.000000 16 C 5.443590 2.965457 2.519294 1.503169 2.479273 17 C 7.205469 4.782404 4.812480 3.912269 4.669819 18 C 6.664829 4.379526 4.265429 3.667799 4.343454 19 C 10.365984 8.961034 8.922409 8.914775 9.256527 20 C 7.379214 5.359551 5.278038 4.930212 5.474255 21 C 8.372973 6.405215 6.524669 6.142690 6.763628 22 C 9.251424 7.484153 7.590653 7.340289 7.878856 23 C 9.248101 7.672093 7.623012 7.538120 7.927632 24 C 8.357953 6.825587 6.590670 6.593845 6.867446 25 C 7.380969 5.626812 5.335134 5.232165 5.557870 26 C 3.298507 2.514215 1.523577 2.534634 2.995325 27 C 3.715530 3.581480 2.532380 3.619858 3.661984 28 C 4.379184 4.721707 3.806811 4.767104 4.655391 29 C 4.687709 5.080769 4.350507 5.121815 5.094898 30 C 4.358260 4.392345 3.848281 4.420286 4.636206 31 C 3.667636 3.108356 2.562043 3.123454 3.614980 32 H 3.129842 4.455190 5.212035 6.625423 7.624779 33 H 1.081178 2.857386 3.579644 4.861530 5.901348 34 H 4.378952 2.657121 1.921960 2.475971 3.068860 35 H 4.904645 2.737496 2.167646 1.093602 2.154212 36 H 8.124724 5.740400 5.871779 4.948578 5.669380 37 H 8.619756 6.560868 6.817950 6.309400 7.041047 38 H 10.091735 8.347295 8.553610 8.271854 8.857512 39 H 8.603966 7.281087 6.931201 7.069755 7.210110 40 H 6.826462 5.136049 4.615941 4.606997 4.786438 41 H 4.003440 3.821819 2.723783 3.860112 3.813777 42 H 5.520007 6.128684 5.434352 6.172796 6.059304 43 H 5.007392 5.073218 4.697539 5.095314 5.349517 44 H 2.723473 1.091316 2.188170 2.813056 4.223483 45 H 3.300829 1.091452 2.176489 2.731043 4.174186 46 H 6.060761 4.218441 2.781335 2.167862 1.092443 47 H 6.834320 4.708121 3.511275 2.170683 1.092973 48 H 5.862036 4.237242 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735482 6.607681 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719647 3.026243 2.501491 3.716134 1.402242 22 C 5.975445 4.403587 3.772379 2.451177 2.423296 23 C 6.322857 5.203691 4.267626 1.428957 2.798839 24 C 5.540656 4.941976 3.762320 2.451604 2.423591 25 C 4.157489 3.762158 2.485095 3.717190 1.401621 26 C 3.860761 6.240901 5.750922 10.286365 6.758528 27 C 4.869056 7.231766 6.548129 10.520070 7.364669 28 C 6.123420 8.524277 7.900750 11.855020 8.744371 29 C 6.573607 8.983663 8.547366 12.904733 9.541988 30 C 5.868580 8.213064 7.959342 12.724443 9.089804 31 C 4.527047 6.851260 6.606911 11.483766 7.761482 32 H 6.758527 7.930710 7.043812 8.882573 7.136749 33 H 5.722539 7.619978 7.213246 11.281424 8.075562 34 H 2.430955 4.179087 3.163857 7.097584 3.775255 35 H 2.118737 4.261010 4.330079 9.797716 5.699552 36 H 3.489918 1.080586 2.214891 6.603708 2.938925 37 H 4.826190 2.738203 2.728272 4.581820 2.162382 38 H 6.863471 5.067056 4.646696 2.673227 3.406842 39 H 6.182874 5.881437 4.632027 2.674419 3.407154 40 H 3.778451 4.032860 2.685237 4.591847 2.151397 41 H 4.886261 7.128788 6.269240 9.755599 6.899046 42 H 7.638087 10.050613 9.624049 13.922550 10.612540 43 H 6.513910 8.773878 8.661449 13.618664 9.866638 44 H 3.379846 5.136011 5.003906 9.876009 6.124086 45 H 2.551912 3.918846 3.530736 8.121785 4.475408 46 H 2.763979 4.793451 4.183914 8.566040 5.079268 47 H 2.689683 4.480798 4.392781 9.428154 5.578142 48 H 3.434282 5.703980 5.399762 10.234440 6.521948 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426821 1.400862 0.000000 25 C 2.414528 2.788911 2.410298 1.385655 0.000000 26 C 8.032257 9.073205 9.026370 7.917265 6.706576 27 C 8.697562 9.605108 9.358695 8.136137 7.051322 28 C 10.080356 10.988219 10.717690 9.473449 8.413014 29 C 10.841532 11.849048 11.704909 10.515433 9.373681 30 C 10.323888 11.431277 11.449936 10.355104 9.124456 31 C 8.970090 10.101233 10.181092 9.138481 7.876129 32 H 7.917248 8.365099 8.089098 7.319481 6.812137 33 H 9.096748 10.059820 10.113531 9.206199 8.149331 34 H 5.106750 6.000217 5.844640 4.726410 3.533579 35 H 6.800756 8.070079 8.397958 7.541051 6.166343 36 H 2.928515 4.248982 5.272023 5.286252 4.290065 37 H 1.085087 2.132821 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158354 3.409018 3.873519 39 H 3.873716 3.409324 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394009 2.142933 1.084233 41 H 8.249610 9.042508 8.664810 7.390214 6.406708 42 H 11.918944 12.915470 12.742527 11.532533 10.412691 43 H 11.054222 12.213819 12.315568 11.266707 10.003443 44 H 7.090879 8.248170 8.557977 7.779318 6.543225 45 H 5.418982 6.518631 6.814167 6.092883 4.902393 46 H 6.434515 7.421073 7.300056 6.144444 4.914854 47 H 6.773542 7.929194 8.084592 7.121584 5.810547 48 H 7.826554 8.928637 8.928150 7.816276 6.534874 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395957 2.380279 2.723385 2.395500 1.384939 32 H 5.626324 5.611822 6.434449 7.199665 7.211730 33 H 3.139081 3.651107 4.059727 4.058429 3.592998 34 H 3.193685 3.609097 4.993778 5.875526 5.632160 35 H 2.761126 4.038796 4.995883 5.052049 4.099010 36 H 7.294960 8.307921 9.595262 10.023949 9.208584 37 H 8.336546 9.142959 10.512599 11.160015 10.517952 38 H 10.052539 10.629936 12.015194 12.846587 12.382720 39 H 8.139590 8.173560 9.456774 10.591358 10.572973 40 H 5.885276 6.113552 7.452917 8.462773 8.305572 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411440 3.870182 3.380227 2.164331 1.084429 44 H 2.738362 3.986808 4.924685 4.980568 4.046573 45 H 3.459715 4.486824 5.711446 6.134234 5.429871 46 H 3.321291 3.651945 4.734078 5.439957 5.222887 47 H 4.004646 4.723695 5.636629 5.958196 5.404402 48 H 2.663038 3.187347 3.924798 4.234172 3.847350 31 32 33 34 35 31 C 0.000000 32 H 6.474750 0.000000 33 H 3.096633 4.161173 0.000000 34 H 4.431781 5.006260 4.955043 0.000000 35 H 2.827930 7.117712 4.774113 3.479570 0.000000 36 H 7.848880 8.734542 8.544536 5.221371 5.204330 37 H 9.140954 8.379673 9.278487 5.636672 6.814511 38 H 11.036723 9.124284 10.903868 7.024781 8.939327 39 H 9.433582 7.367215 9.477059 5.013433 8.079076 40 H 7.116477 6.442431 7.555921 2.745142 5.623861 41 H 3.368759 5.269181 4.209885 3.169422 4.519594 42 H 3.389588 7.981388 4.825444 6.929591 6.059130 43 H 2.135596 8.002044 4.102807 6.553201 4.570974 44 H 2.802975 5.152988 2.684247 3.639717 2.561262 45 H 4.102920 4.594119 3.789915 2.552692 3.023435 46 H 4.246933 7.399140 6.235495 2.645294 3.062039 47 H 4.425973 8.583120 6.822661 3.878725 2.513590 48 H 3.064512 7.871971 5.722024 3.742022 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306227 0.000000 38 H 4.708671 2.457352 0.000000 39 H 6.300853 4.958543 4.304358 0.000000 40 H 4.762388 4.299320 4.957737 2.473260 0.000000 41 H 8.205808 8.805920 10.089083 7.325654 5.423830 42 H 11.086977 12.243195 13.918278 11.567056 9.481671 43 H 9.720082 11.164968 13.133966 11.536909 9.226418 44 H 6.026945 7.105339 9.057748 8.292709 6.097774 45 H 4.824254 5.524352 7.339444 6.662750 4.587133 46 H 5.804904 6.869973 8.446131 6.371983 4.036507 47 H 5.371492 6.958554 8.857932 7.541269 5.154902 48 H 6.700660 8.106385 9.918049 8.081854 5.697036 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953018 2.522812 0.000000 44 H 4.472759 5.980394 4.525141 0.000000 45 H 4.562843 7.193157 6.080592 1.772827 0.000000 46 H 3.490850 6.395496 6.058333 4.762408 4.401567 47 H 4.892010 6.872571 5.984578 4.908076 4.821359 48 H 3.550087 5.131424 4.545187 4.413758 4.734834 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305668 0.0724291 0.0656209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9869392529 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 562. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2947 2809. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 562. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2123 320. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 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 -0.000000084 0.000000011 -0.000000028 2 9 0.000000196 0.000000702 0.000000392 3 9 0.000000116 0.000000856 0.000000170 4 8 0.000000001 0.000000099 -0.000000081 5 7 0.000000033 -0.000000030 0.000000573 6 7 0.000000309 -0.000000254 0.000000469 7 7 0.000000366 -0.000000047 0.000000827 8 7 -0.000000121 -0.000000104 -0.000000316 9 7 -0.000000448 -0.000001485 -0.000000806 10 6 0.000000250 -0.000000248 0.000000562 11 6 0.000000388 0.000000118 0.000000701 12 6 0.000000303 0.000000060 0.000000311 13 6 0.000000108 0.000000367 0.000000154 14 6 -0.000000004 0.000000287 -0.000000042 15 6 -0.000000127 0.000000531 -0.000000250 16 6 -0.000000009 0.000000067 -0.000000156 17 6 -0.000000157 -0.000000204 -0.000000344 18 6 -0.000000210 -0.000000375 -0.000000120 19 6 -0.000000260 -0.000001381 -0.000000602 20 6 -0.000000219 -0.000000565 -0.000000361 21 6 -0.000000254 -0.000000793 -0.000000476 22 6 -0.000000282 -0.000001038 -0.000000510 23 6 -0.000000360 -0.000001047 -0.000000528 24 6 -0.000000330 -0.000000813 -0.000000680 25 6 -0.000000227 -0.000000599 -0.000000497 26 6 0.000000160 0.000000517 0.000000181 27 6 0.000000110 0.000000556 0.000000146 28 6 0.000000095 0.000000829 0.000000225 29 6 0.000000240 0.000001000 0.000000369 30 6 0.000000242 0.000000951 0.000000452 31 6 0.000000162 0.000000765 0.000000292 32 1 0.000000261 -0.000000434 0.000000641 33 1 0.000000339 0.000000354 0.000000751 34 1 -0.000000050 -0.000000038 -0.000000040 35 1 0.000000061 0.000000484 0.000000060 36 1 -0.000000112 -0.000000399 -0.000000296 37 1 -0.000000168 -0.000000806 -0.000000342 38 1 -0.000000281 -0.000001232 -0.000000500 39 1 -0.000000314 -0.000000850 -0.000000628 40 1 -0.000000241 -0.000000415 -0.000000466 41 1 0.000000029 0.000000435 0.000000058 42 1 0.000000253 0.000001187 0.000000436 43 1 0.000000285 0.000001114 0.000000538 44 1 0.000000227 0.000000224 0.000000446 45 1 0.000000096 -0.000000042 0.000000328 46 1 -0.000000147 0.000000421 -0.000000383 47 1 -0.000000157 0.000000554 -0.000000402 48 1 -0.000000067 0.000000711 -0.000000228 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001485 RMS 0.000000480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000116 RMS 0.000000028 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= -4.05D-11 DEPred=-7.61D-12 R= 5.32D+00 Trust test= 5.32D+00 RLast= 5.94D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00208 0.00314 0.00342 0.00420 0.00693 Eigenvalues --- 0.00849 0.00956 0.01331 0.01483 0.01655 Eigenvalues --- 0.01805 0.01915 0.02037 0.02072 0.02078 Eigenvalues --- 0.02139 0.02150 0.02169 0.02184 0.02194 Eigenvalues --- 0.02203 0.02211 0.02219 0.02236 0.02242 Eigenvalues --- 0.02261 0.02269 0.02286 0.02295 0.02405 Eigenvalues --- 0.02449 0.02500 0.03199 0.04546 0.04780 Eigenvalues --- 0.04888 0.05064 0.05448 0.05546 0.05598 Eigenvalues --- 0.05845 0.05929 0.06537 0.06701 0.07449 Eigenvalues --- 0.07472 0.08510 0.08659 0.09840 0.12720 Eigenvalues --- 0.14921 0.15364 0.15819 0.15903 0.15961 Eigenvalues --- 0.15993 0.16001 0.16002 0.16010 0.16019 Eigenvalues --- 0.16028 0.16098 0.16137 0.16943 0.18126 Eigenvalues --- 0.19091 0.19489 0.20764 0.21668 0.22109 Eigenvalues --- 0.22191 0.22859 0.23070 0.23505 0.23795 Eigenvalues --- 0.24234 0.24562 0.24804 0.24900 0.25010 Eigenvalues --- 0.25114 0.25378 0.25755 0.26233 0.26706 Eigenvalues --- 0.27493 0.28591 0.29548 0.29970 0.30756 Eigenvalues --- 0.32719 0.33564 0.34462 0.34500 0.34552 Eigenvalues --- 0.34685 0.34731 0.34786 0.35066 0.35349 Eigenvalues --- 0.35419 0.35446 0.35482 0.35496 0.35556 Eigenvalues --- 0.35679 0.35915 0.35996 0.36440 0.37006 Eigenvalues --- 0.39749 0.40964 0.41539 0.42242 0.42531 Eigenvalues --- 0.42975 0.44035 0.45490 0.45689 0.46795 Eigenvalues --- 0.46915 0.46964 0.47452 0.47718 0.47839 Eigenvalues --- 0.48076 0.48761 0.49269 0.51544 0.51823 Eigenvalues --- 0.52971 0.54203 0.54352 0.56791 0.59576 Eigenvalues --- 0.62415 0.68012 1.26607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 242 241 240 239 238 237 236 235 234 233 RFO step: Lambda=-1.42788482D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08477189D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001399 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 0.00000 0.00000 0.00000 0.00000 3.27903 R2 3.23777 -0.00000 0.00000 -0.00000 -0.00000 3.23777 R3 2.55707 0.00000 0.00000 0.00000 0.00000 2.55707 R4 2.53667 0.00000 0.00000 0.00000 0.00000 2.53667 R5 2.64916 0.00000 0.00000 -0.00000 -0.00000 2.64916 R6 1.84578 0.00000 0.00000 0.00000 0.00000 1.84578 R7 2.54818 0.00000 0.00000 0.00000 0.00000 2.54818 R8 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R9 2.72919 -0.00000 0.00000 -0.00000 -0.00000 2.72919 R10 2.49586 -0.00000 0.00000 -0.00000 -0.00000 2.49586 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49618 -0.00000 0.00000 -0.00000 -0.00000 2.49618 R13 2.46433 -0.00000 0.00000 -0.00000 -0.00000 2.46433 R14 2.60306 0.00000 0.00000 0.00000 0.00000 2.60306 R15 2.19649 -0.00000 0.00000 -0.00000 -0.00000 2.19649 R16 2.04433 -0.00000 0.00000 -0.00000 -0.00000 2.04433 R17 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R18 2.93360 -0.00000 0.00000 -0.00000 -0.00000 2.93360 R19 2.06229 0.00000 0.00000 0.00000 0.00000 2.06229 R20 2.06255 0.00000 0.00000 0.00000 0.00000 2.06255 R21 2.95554 0.00000 0.00000 0.00000 0.00000 2.95554 R22 2.87914 0.00000 0.00000 0.00000 0.00000 2.87914 R23 2.89676 -0.00000 0.00000 -0.00000 -0.00000 2.89676 R24 2.84058 0.00000 0.00000 -0.00000 -0.00000 2.84058 R25 2.06661 0.00000 0.00000 -0.00000 -0.00000 2.06661 R26 2.06442 0.00000 0.00000 -0.00000 -0.00000 2.06442 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59095 -0.00000 0.00000 -0.00000 -0.00000 2.59094 R30 2.04201 -0.00000 0.00000 0.00000 0.00000 2.04201 R31 2.77577 -0.00000 0.00000 -0.00000 -0.00000 2.77577 R32 2.70034 0.00000 0.00000 0.00000 0.00000 2.70034 R33 2.64985 -0.00000 0.00000 -0.00000 -0.00000 2.64985 R34 2.64868 0.00000 0.00000 0.00000 0.00000 2.64868 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05052 -0.00000 0.00000 0.00000 0.00000 2.05052 R37 2.64918 0.00000 0.00000 -0.00000 -0.00000 2.64918 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64725 0.00000 0.00000 0.00000 0.00000 2.64725 R40 2.61851 0.00000 0.00000 -0.00000 -0.00000 2.61851 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 2.63625 -0.00000 0.00000 -0.00000 -0.00000 2.63625 R44 2.63798 0.00000 0.00000 0.00000 0.00000 2.63798 R45 2.61936 0.00000 0.00000 0.00000 0.00000 2.61936 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61876 -0.00000 0.00000 -0.00000 -0.00000 2.61876 R48 2.62818 0.00000 0.00000 0.00000 0.00000 2.62818 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61715 -0.00000 0.00000 -0.00000 -0.00000 2.61715 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56465 0.00000 0.00000 -0.00000 -0.00000 1.56465 A2 1.85758 -0.00000 0.00000 0.00000 0.00000 1.85758 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.11036 0.00000 0.00000 0.00000 0.00000 2.11036 A5 2.25826 -0.00000 0.00000 -0.00000 -0.00000 2.25826 A6 1.78747 -0.00000 0.00000 -0.00000 -0.00000 1.78747 A7 1.78454 0.00000 0.00000 -0.00000 -0.00000 1.78454 A8 1.96018 0.00000 0.00000 -0.00000 -0.00000 1.96018 A9 2.01053 0.00000 0.00000 0.00000 0.00000 2.01053 A10 2.12142 -0.00000 0.00000 -0.00000 -0.00000 2.12142 A11 2.15121 -0.00000 0.00000 -0.00000 -0.00000 2.15121 A12 1.92827 0.00000 0.00000 0.00000 0.00000 1.92827 A13 2.14580 -0.00000 0.00000 -0.00000 -0.00000 2.14580 A14 2.20906 -0.00000 0.00000 -0.00000 -0.00000 2.20906 A15 1.96613 0.00000 0.00000 0.00000 0.00000 1.96613 A16 1.90001 -0.00000 0.00000 -0.00000 -0.00000 1.90001 A17 1.85811 -0.00000 0.00000 0.00000 0.00000 1.85811 A18 1.92877 -0.00000 0.00000 -0.00000 -0.00000 1.92877 A19 1.91261 -0.00000 0.00000 0.00000 0.00000 1.91261 A20 1.89580 -0.00000 0.00000 -0.00000 -0.00000 1.89580 A21 1.91772 0.00000 0.00000 0.00000 0.00000 1.91772 A22 1.92664 0.00000 0.00000 -0.00000 -0.00000 1.92664 A23 1.87161 -0.00000 0.00000 -0.00000 -0.00000 1.87161 A24 1.90814 -0.00000 0.00000 -0.00000 -0.00000 1.90814 A25 1.91361 0.00000 0.00000 -0.00000 -0.00000 1.91361 A26 1.92589 0.00000 0.00000 0.00000 0.00000 1.92589 A27 1.94557 0.00000 0.00000 -0.00000 -0.00000 1.94557 A28 1.92735 -0.00000 0.00000 -0.00000 -0.00000 1.92735 A29 1.88481 -0.00000 0.00000 -0.00000 -0.00000 1.88481 A30 1.91094 0.00000 0.00000 0.00000 0.00000 1.91094 A31 1.90346 0.00000 0.00000 0.00000 0.00000 1.90346 A32 1.89059 0.00000 0.00000 0.00000 0.00000 1.89059 A33 1.92333 -0.00000 0.00000 -0.00000 -0.00000 1.92333 A34 1.92668 0.00000 0.00000 0.00000 0.00000 1.92668 A35 1.93064 0.00000 0.00000 -0.00000 -0.00000 1.93064 A36 1.89681 0.00000 0.00000 0.00000 0.00000 1.89681 A37 1.89567 -0.00000 0.00000 -0.00000 -0.00000 1.89567 A38 1.88984 -0.00000 0.00000 0.00000 0.00000 1.88984 A39 1.98237 -0.00000 0.00000 -0.00000 -0.00000 1.98237 A40 2.14282 0.00000 0.00000 0.00000 0.00000 2.14282 A41 2.15772 -0.00000 0.00000 -0.00000 -0.00000 2.15772 A42 1.92753 0.00000 0.00000 0.00000 0.00000 1.92753 A43 2.10674 0.00000 0.00000 0.00000 0.00000 2.10674 A44 2.24865 -0.00000 0.00000 -0.00000 -0.00000 2.24865 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08828 -0.00000 0.00000 -0.00000 -0.00000 2.08828 A47 2.20485 0.00000 0.00000 0.00000 0.00000 2.20485 A48 2.11523 -0.00000 0.00000 -0.00000 -0.00000 2.11523 A49 2.09293 -0.00000 0.00000 -0.00000 -0.00000 2.09293 A50 2.07503 0.00000 0.00000 0.00000 0.00000 2.07503 A51 2.10856 0.00000 0.00000 -0.00000 -0.00000 2.10856 A52 2.09844 -0.00000 0.00000 -0.00000 -0.00000 2.09844 A53 2.07604 -0.00000 0.00000 0.00000 0.00000 2.07604 A54 2.09029 0.00000 0.00000 -0.00000 -0.00000 2.09029 A55 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A56 2.09297 -0.00000 0.00000 -0.00000 -0.00000 2.09297 A57 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A58 2.09562 -0.00000 0.00000 -0.00000 -0.00000 2.09562 A59 2.09378 -0.00000 0.00000 0.00000 0.00000 2.09378 A60 2.09023 0.00000 0.00000 0.00000 0.00000 2.09023 A61 2.09301 -0.00000 0.00000 -0.00000 -0.00000 2.09301 A62 2.09994 0.00000 0.00000 0.00000 0.00000 2.09994 A63 2.10844 -0.00000 0.00000 -0.00000 -0.00000 2.10844 A64 2.08255 -0.00000 0.00000 -0.00000 -0.00000 2.08255 A65 2.09216 0.00000 0.00000 0.00000 0.00000 2.09216 A66 2.09985 -0.00000 0.00000 -0.00000 -0.00000 2.09985 A67 2.14042 0.00000 0.00000 0.00000 0.00000 2.14042 A68 2.04281 -0.00000 0.00000 -0.00000 -0.00000 2.04281 A69 2.09460 -0.00000 0.00000 -0.00000 -0.00000 2.09460 A70 2.08652 -0.00000 0.00000 -0.00000 -0.00000 2.08652 A71 2.10207 0.00000 0.00000 0.00000 0.00000 2.10207 A72 2.07032 -0.00000 0.00000 0.00000 0.00000 2.07032 A73 2.07626 -0.00000 0.00000 -0.00000 -0.00000 2.07625 A74 2.13661 0.00000 0.00000 0.00000 0.00000 2.13661 A75 2.06268 -0.00000 0.00000 -0.00000 -0.00000 2.06268 A76 2.10028 -0.00000 0.00000 -0.00000 -0.00000 2.10028 A77 2.12022 0.00000 0.00000 0.00000 0.00000 2.12022 A78 2.08244 0.00000 0.00000 0.00000 0.00000 2.08244 A79 2.11981 0.00000 0.00000 0.00000 0.00000 2.11981 A80 2.08094 -0.00000 0.00000 -0.00000 -0.00000 2.08094 A81 2.08299 0.00000 0.00000 0.00000 0.00000 2.08299 A82 2.05295 -0.00000 0.00000 -0.00000 -0.00000 2.05295 A83 2.14724 -0.00000 0.00000 -0.00000 -0.00000 2.14724 A84 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 A85 3.14243 -0.00000 0.00000 -0.00000 -0.00000 3.14243 D1 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D2 3.11764 0.00000 0.00000 0.00000 0.00000 3.11764 D3 0.00680 -0.00000 0.00000 -0.00000 -0.00000 0.00680 D4 -3.11241 -0.00000 0.00000 0.00000 0.00000 -3.11241 D5 1.26821 -0.00000 0.00000 -0.00000 -0.00000 1.26821 D6 -0.83759 0.00000 0.00000 -0.00000 -0.00000 -0.83759 D7 -2.93621 -0.00000 0.00000 -0.00000 -0.00000 -2.93621 D8 0.00279 0.00000 0.00000 0.00000 0.00000 0.00279 D9 3.11014 -0.00000 0.00000 -0.00000 -0.00000 3.11014 D10 -0.00386 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.01441 D103 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D104 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D105 -0.01260 -0.00000 0.00000 -0.00000 -0.00000 -0.01260 D106 3.12607 -0.00000 0.00000 -0.00000 -0.00000 3.12606 D107 -3.13848 -0.00000 0.00000 0.00000 0.00000 -3.13848 D108 0.00019 -0.00000 0.00000 0.00000 0.00000 0.00019 D109 3.14106 -0.00000 0.00000 -0.00000 -0.00000 3.14106 D110 -0.00037 -0.00000 0.00000 -0.00000 -0.00000 -0.00037 D111 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D112 -3.14090 0.00000 0.00000 0.00000 0.00000 -3.14090 D113 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14117 D114 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D115 0.00026 -0.00000 0.00000 -0.00000 -0.00000 0.00026 D116 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D117 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D118 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D120 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D121 3.13842 0.00000 0.00000 -0.00000 -0.00000 3.13842 D122 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D123 -0.00389 0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14058 0.00000 0.00000 0.00000 0.00000 3.14058 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 0.000014 0.000004 NO Predicted change in Energy=-4.867174D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963929 7.975236 6.692538 2 9 0 -2.001262 10.812193 2.800645 3 9 0 2.380793 9.369815 -0.041608 4 8 0 1.081695 8.427955 4.472778 5 7 0 1.113059 11.199951 5.092891 6 7 0 2.115474 10.928002 5.952828 7 7 0 2.702487 12.609296 4.559579 8 7 0 -0.488442 7.381186 6.490046 9 7 0 3.763520 4.213864 11.973990 10 6 0 3.041950 11.797874 5.593178 11 6 0 1.480423 12.199218 4.271086 12 6 0 -0.110830 10.433497 5.113689 13 6 0 -0.055747 9.193709 4.181044 14 6 0 -1.351871 8.340591 4.376921 15 6 0 -1.362348 7.116074 3.454838 16 6 0 -1.474214 7.892839 5.806629 17 6 0 -2.183560 7.277740 8.049044 18 6 0 -0.863940 7.032997 7.768803 19 6 0 2.979740 4.694531 11.262891 20 6 0 0.123598 6.439555 8.679947 21 6 0 -0.114767 6.363664 10.059695 22 6 0 0.815699 5.790175 10.909670 23 6 0 2.015252 5.284743 10.389201 24 6 0 2.268870 5.362419 9.013679 25 6 0 1.328757 5.935250 8.172198 26 6 0 0.065415 9.648017 2.731833 27 6 0 1.181928 9.294130 1.974005 28 6 0 1.294468 9.726224 0.661789 29 6 0 0.328220 10.510803 0.052516 30 6 0 -0.790361 10.871021 0.796338 31 6 0 -0.900856 10.438656 2.107409 32 1 0 3.995473 11.851802 6.101313 33 1 0 0.834185 12.593234 3.499027 34 1 0 0.907117 7.988419 5.327388 35 1 0 -2.211777 8.973380 4.140052 36 1 0 -2.733602 7.070145 8.955699 37 1 0 -1.028465 6.771480 10.479523 38 1 0 0.624292 5.738298 11.976024 39 1 0 3.197545 4.971598 8.611795 40 1 0 1.519895 5.989471 7.106324 41 1 0 1.956955 8.682332 2.418512 42 1 0 0.450738 10.829930 -0.976323 43 1 0 -1.578964 11.482782 0.372261 44 1 0 -0.940224 11.085494 4.834445 45 1 0 -0.254947 10.108838 6.145723 46 1 0 -0.479318 6.499204 3.636941 47 1 0 -2.254898 6.511465 3.634824 48 1 0 -1.362588 7.423912 2.406343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911403 0.000000 3 F 8.709743 5.418604 0.000000 4 O 4.636741 4.240901 4.791078 0.000000 5 N 5.438703 3.886353 5.596394 2.840685 0.000000 6 N 5.921684 5.186250 6.199322 3.083745 1.348438 7 N 7.624454 5.333731 5.636368 4.485323 2.190196 8 N 2.553808 5.260429 7.406056 2.762323 4.370334 9 N 9.343459 12.685460 13.148017 9.012154 10.157749 10 C 7.203592 5.848401 6.171175 4.056384 2.080486 11 C 6.592247 4.025936 5.235982 3.797642 1.344936 12 C 4.083624 3.011198 5.823804 2.419728 1.444226 13 C 4.031104 2.882711 4.878374 1.401878 2.494510 14 C 2.845048 3.002527 5.874987 2.437019 3.842451 15 C 3.712939 3.807555 5.596034 2.954755 5.048654 16 C 1.735187 4.223310 7.158520 2.932265 4.259155 17 C 1.713355 6.330188 9.522013 4.977405 5.915258 18 C 2.540889 6.344952 8.774482 4.073719 5.332217 19 C 8.184030 11.569173 12.247804 7.977886 9.158269 20 C 3.980067 7.628970 9.473483 4.750996 6.042134 21 C 4.696024 8.720211 10.830563 6.075069 7.040339 22 C 6.069950 9.945462 11.627288 6.961481 7.949152 23 C 6.759905 10.211330 11.208176 6.764272 7.990904 24 C 6.292591 9.302465 9.903029 5.605951 7.126378 25 C 4.977760 7.982930 8.964911 4.467698 6.102928 26 C 5.259496 2.373014 3.623582 2.356324 3.013412 27 C 6.418113 3.622230 2.346423 2.646539 3.655729 28 C 7.587479 4.076257 1.342347 4.031676 4.673270 29 C 7.833086 3.615181 2.350270 4.944157 5.147453 30 C 6.919186 2.342432 3.607214 4.794723 4.710793 31 C 5.598938 1.353145 4.065700 3.683530 3.680832 32 H 7.988153 6.923585 6.819306 4.781732 3.122521 33 H 6.778650 3.420469 5.031751 4.284741 2.135278 34 H 4.104729 4.776693 5.736383 0.976743 3.226661 35 H 2.842043 2.284636 6.223756 3.354870 4.113399 36 H 2.448293 7.240437 10.601748 6.041252 6.839107 37 H 4.419990 8.731487 11.360836 6.578577 7.294744 38 H 6.767159 10.808585 12.676619 7.983870 8.800345 39 H 7.118227 9.742157 9.741293 5.792641 7.451185 40 H 4.921296 7.361798 7.953666 3.615770 5.600762 41 H 6.556095 4.511077 2.589298 2.247397 3.768670 42 H 8.866829 4.503122 2.594367 5.988346 6.116449 43 H 7.359817 2.554423 4.507282 5.764140 5.441629 44 H 4.149892 2.310159 6.143989 3.358791 2.072646 45 H 3.491396 3.838473 6.765822 2.722265 2.042161 46 H 4.205786 4.649471 5.472876 2.618294 5.172280 47 H 3.463375 4.388216 6.570840 3.938013 5.954073 48 H 4.608656 3.470422 4.877695 3.354515 5.254031 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432707 6.421984 0.000000 9 N 9.167884 11.250891 7.627892 0.000000 10 C 1.320751 1.357191 5.724961 9.937436 0.000000 11 C 2.201712 1.320922 5.658060 11.327539 2.085035 12 C 2.430045 3.599429 3.369504 10.037836 3.468639 13 C 3.295632 4.406515 2.967146 10.005781 4.286201 14 C 4.604418 5.890078 2.476140 10.045524 5.721691 15 C 5.732887 6.922343 3.169619 10.357282 6.774186 16 C 4.703133 6.422223 1.304069 8.888479 5.974162 17 C 6.016663 8.029652 2.305341 7.756307 7.332725 18 C 5.229316 7.356197 1.377481 6.858899 6.534017 19 C 8.234069 10.375682 6.482780 1.162331 9.088839 20 C 5.617020 7.854541 2.461083 5.390125 6.837873 21 C 6.532497 8.786133 3.730600 4.829831 7.710077 22 C 7.256512 9.507052 4.874954 3.508159 8.325487 23 C 7.178985 9.386473 5.085958 2.591288 8.153332 24 C 6.353586 8.517292 4.248166 3.509500 7.328886 25 C 5.520154 7.712395 2.867504 4.831652 6.629988 26 C 4.026899 4.366232 4.423737 11.341228 4.654991 27 C 4.401372 4.470751 5.181131 11.509709 4.777743 28 C 5.487569 5.048503 6.530433 12.823736 5.627079 29 C 6.179159 5.509485 7.204390 13.913096 6.302365 30 C 5.919165 5.420661 6.684939 13.783884 6.209294 31 C 4.911716 4.869178 5.359638 12.563990 5.435419 32 H 2.099964 2.150013 6.343739 9.637438 1.081812 33 H 3.230455 2.148390 6.153128 12.272727 3.145201 34 H 3.239206 5.016512 1.915226 8.159879 4.374941 35 H 5.082500 6.127469 3.320759 10.942017 6.139299 36 H 6.885771 8.919593 3.349169 7.712393 8.186267 37 H 6.903043 9.112950 4.071768 5.633644 8.106127 38 H 8.089224 10.321491 5.833798 3.489793 9.127117 39 H 6.612091 8.660253 4.888194 3.492684 7.465542 40 H 5.106306 7.190725 2.519938 5.646308 6.192238 41 H 4.190411 4.534427 4.924463 10.702244 4.578462 42 H 7.126998 6.235602 8.277836 14.915007 7.128088 43 H 6.715607 6.093725 7.445779 14.696238 6.979262 44 H 3.257741 3.958139 4.082527 10.968938 4.115929 45 H 2.515380 4.185040 2.759196 9.212354 3.745354 46 H 5.631211 6.950423 2.986333 9.629685 6.655982 47 H 6.631673 7.912925 3.468296 10.537647 7.735494 48 H 6.078908 6.931772 4.176432 11.319065 6.977637 11 12 13 14 15 11 C 0.000000 12 C 2.521871 0.000000 13 C 3.376538 1.552397 0.000000 14 C 4.787701 2.542295 1.564006 0.000000 15 C 5.880982 3.914509 2.559521 1.532902 0.000000 16 C 5.443590 2.965456 2.519293 1.503169 2.479273 17 C 7.205462 4.782397 4.812478 3.912269 4.669823 18 C 6.664826 4.379522 4.265427 3.667799 4.343455 19 C 10.365983 8.961029 8.922406 8.914774 9.256526 20 C 7.379211 5.359546 5.278035 4.930212 5.474256 21 C 8.372952 6.405196 6.524659 6.142687 6.763632 22 C 9.251405 7.484136 7.590643 7.340286 7.878859 23 C 9.248099 7.672088 7.623009 7.538119 7.927632 24 C 8.357970 6.825594 6.590674 6.593846 6.867442 25 C 7.380987 5.626821 5.335140 5.232166 5.557866 26 C 3.298511 2.514215 1.523577 2.534634 2.995326 27 C 3.715537 3.581480 2.532380 3.619859 3.661985 28 C 4.379189 4.721706 3.806811 4.767105 4.655393 29 C 4.687712 5.080768 4.350507 5.121816 5.094900 30 C 4.358261 4.392346 3.848281 4.420287 4.636207 31 C 3.667637 3.108357 2.562043 3.123455 3.614981 32 H 3.129842 4.455190 5.212032 6.625422 7.624775 33 H 1.081178 2.857385 3.579651 4.861534 5.901355 34 H 4.378959 2.657121 1.921961 2.475972 3.068859 35 H 4.904645 2.737497 2.167646 1.093602 2.154212 36 H 8.124715 5.740393 5.871777 4.948579 5.669384 37 H 8.619719 6.560839 6.817933 6.309395 7.041053 38 H 10.091705 8.347272 8.553597 8.271851 8.857517 39 H 8.603997 7.281102 6.931211 7.069757 7.210105 40 H 6.826499 5.136072 4.615956 4.607000 4.786430 41 H 4.003448 3.821817 2.723782 3.860113 3.813778 42 H 5.520009 6.128684 5.434352 6.172797 6.059307 43 H 5.007390 5.073219 4.697539 5.095315 5.349518 44 H 2.723469 1.091316 2.188169 2.813054 4.223482 45 H 3.300827 1.091453 2.176489 2.731044 4.174186 46 H 6.060766 4.218440 2.781334 2.167862 1.092443 47 H 6.834323 4.708121 3.511275 2.170684 1.092973 48 H 5.862040 4.237242 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735481 6.607681 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719645 3.026245 2.501490 3.716134 1.402242 22 C 5.975444 4.403588 3.772379 2.451178 2.423296 23 C 6.322856 5.203691 4.267625 1.428957 2.798838 24 C 5.540657 4.941974 3.762319 2.451604 2.423591 25 C 4.157490 3.762156 2.485095 3.717191 1.401621 26 C 3.860761 6.240899 5.750921 10.286362 6.758526 27 C 4.869057 7.231766 6.548128 10.520068 7.364667 28 C 6.123421 8.524276 7.900750 11.855017 8.744370 29 C 6.573608 8.983662 8.547366 12.904731 9.541986 30 C 5.868580 8.213063 7.959341 12.724441 9.089802 31 C 4.527047 6.851258 6.606910 11.483764 7.761480 32 H 6.758529 7.930709 7.043813 8.882574 7.136749 33 H 5.722539 7.619968 7.213242 11.281422 8.075558 34 H 2.430956 4.179086 3.163856 7.097581 3.775253 35 H 2.118737 4.261010 4.330079 9.797715 5.699552 36 H 3.489918 1.080586 2.214890 6.603707 2.938924 37 H 4.826187 2.738207 2.728271 4.581821 2.162382 38 H 6.863469 5.067059 4.646696 2.673227 3.406842 39 H 6.182875 5.881435 4.632026 2.674418 3.407154 40 H 3.778453 4.032857 2.685236 4.591847 2.151397 41 H 4.886262 7.128788 6.269240 9.755597 6.899045 42 H 7.638088 10.050613 9.624049 13.922547 10.612538 43 H 6.513910 8.773876 8.661448 13.618662 9.866636 44 H 3.379843 5.136003 5.003900 9.876003 6.124080 45 H 2.551911 3.918838 3.530730 8.121780 4.475402 46 H 2.763979 4.793455 4.183916 8.566039 5.079270 47 H 2.689683 4.480804 4.392783 9.428154 5.578144 48 H 3.434282 5.703983 5.399763 10.234440 6.521949 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426822 1.400862 0.000000 25 C 2.414528 2.788912 2.410298 1.385655 0.000000 26 C 8.032248 9.073196 9.026367 7.917269 6.706582 27 C 8.697554 9.605100 9.358693 8.136142 7.051328 28 C 10.080347 10.988211 10.717688 9.473454 8.413020 29 C 10.841524 11.849040 11.704906 10.515437 9.373686 30 C 10.323879 11.431269 11.449934 10.355109 9.124462 31 C 8.970081 10.101224 10.181089 9.138485 7.876135 32 H 7.917229 8.365081 8.089099 7.319503 6.812160 33 H 9.096726 10.059801 10.113529 9.206215 8.149348 34 H 5.106742 6.000209 5.844637 4.726414 3.533586 35 H 6.800753 8.070076 8.397957 7.541053 6.166345 36 H 2.928519 4.248984 5.272021 5.286248 4.290061 37 H 1.085087 2.132821 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158353 3.409018 3.873519 39 H 3.873716 3.409324 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394010 2.142933 1.084233 41 H 8.249602 9.042500 8.664807 7.390219 6.406715 42 H 11.918936 12.915462 12.742525 11.532538 10.412697 43 H 11.054213 12.213811 12.315566 11.266711 10.003448 44 H 7.090861 8.248154 8.557971 7.779324 6.543232 45 H 5.418962 6.518613 6.814161 6.092890 4.902402 46 H 6.434520 7.421077 7.300056 6.144439 4.914849 47 H 6.773550 7.929200 8.084593 7.121578 5.810540 48 H 7.826556 8.928639 8.928150 7.816273 6.534871 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395957 2.380279 2.723385 2.395500 1.384939 32 H 5.626315 5.611809 6.434433 7.199651 7.211720 33 H 3.139092 3.651124 4.059745 4.058443 3.593007 34 H 3.193686 3.609097 4.993778 5.875527 5.632160 35 H 2.761126 4.038796 4.995883 5.052049 4.099010 36 H 7.294959 8.307920 9.595262 10.023949 9.208583 37 H 8.336530 9.142945 10.512585 11.160000 10.517937 38 H 10.052527 10.629924 12.015182 12.846575 12.382708 39 H 8.139600 8.173571 9.456785 10.591368 10.572982 40 H 5.885290 6.113566 7.452931 8.462786 8.305584 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411440 3.870182 3.380227 2.164331 1.084430 44 H 2.738362 3.986807 4.924685 4.980568 4.046574 45 H 3.459716 4.486824 5.711446 6.134234 5.429872 46 H 3.321291 3.651946 4.734080 5.439958 5.222888 47 H 4.004647 4.723697 5.636631 5.958198 5.404404 48 H 2.663039 3.187349 3.924801 4.234174 3.847352 31 32 33 34 35 31 C 0.000000 32 H 6.474743 0.000000 33 H 3.096639 4.161173 0.000000 34 H 4.431781 5.006260 4.955052 0.000000 35 H 2.827929 7.117711 4.774112 3.479570 0.000000 36 H 7.848879 8.734542 8.544524 5.221370 5.204331 37 H 9.140939 8.379639 9.278449 5.636658 6.814506 38 H 11.036711 9.124254 10.903838 7.024770 8.939323 39 H 9.433592 7.367253 9.477089 5.013443 8.079079 40 H 7.116490 6.442473 7.555957 2.745161 5.623865 41 H 3.368759 5.269167 4.209902 3.169421 4.519594 42 H 3.389588 7.981373 4.825457 6.929591 6.059130 43 H 2.135596 8.002035 4.102811 6.553201 4.570974 44 H 2.802976 5.152988 2.684240 3.639716 2.561261 45 H 4.102921 4.594123 3.789912 2.552692 3.023436 46 H 4.246933 7.399135 6.235505 2.645293 3.062039 47 H 4.425974 8.583117 6.822667 3.878724 2.513591 48 H 3.064513 7.871965 5.722033 3.742022 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306238 0.000000 38 H 4.708676 2.457353 0.000000 39 H 6.300848 4.958543 4.304358 0.000000 40 H 4.762382 4.299319 4.957738 2.473261 0.000000 41 H 8.205808 8.805906 10.089071 7.325665 5.423846 42 H 11.086977 12.243181 13.918266 11.567066 9.481684 43 H 9.720081 11.164953 13.133954 11.536918 9.226429 44 H 6.026937 7.105309 9.057724 8.292722 6.097793 45 H 4.824246 5.524320 7.339420 6.662766 4.587156 46 H 5.804908 6.869980 8.446137 6.371976 4.036496 47 H 5.371499 6.958567 8.857942 7.541258 5.154886 48 H 6.700664 8.106389 9.918052 8.081850 5.697030 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953018 2.522812 0.000000 44 H 4.472757 5.980394 4.525142 0.000000 45 H 4.562842 7.193157 6.080593 1.772827 0.000000 46 H 3.490851 6.395498 6.058334 4.762406 4.401566 47 H 4.892011 6.872574 5.984580 4.908075 4.821359 48 H 3.550089 5.131427 4.545188 4.413757 4.734834 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305668 0.0724291 0.0656209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9870717625 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= 0.000017 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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2782. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3132 1512. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2782. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2790 367. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 A.U. after 3 cycles NFock= 3 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 -0.000000112 0.000000102 -0.000000223 2 9 0.000000236 0.000000693 0.000000409 3 9 0.000000133 0.000000838 0.000000161 4 8 -0.000000041 0.000000103 0.000000092 5 7 0.000000423 -0.000000011 0.000000540 6 7 0.000000084 -0.000000187 0.000000374 7 7 0.000000429 0.000000023 0.000000726 8 7 -0.000000232 -0.000000077 -0.000000178 9 7 -0.000000431 -0.000001502 -0.000000783 10 6 0.000000273 -0.000000329 0.000000731 11 6 0.000000171 0.000000074 0.000000683 12 6 0.000000117 0.000000157 0.000000396 13 6 0.000000026 0.000000205 0.000000086 14 6 -0.000000043 0.000000403 -0.000000022 15 6 -0.000000093 0.000000518 -0.000000293 16 6 0.000000111 0.000000038 -0.000000058 17 6 -0.000000130 -0.000000307 -0.000000157 18 6 0.000000005 -0.000000296 -0.000000514 19 6 -0.000000349 -0.000001321 -0.000000665 20 6 -0.000000203 -0.000000598 -0.000000393 21 6 -0.000000214 -0.000000831 -0.000000368 22 6 -0.000000312 -0.000001057 -0.000000484 23 6 -0.000000311 -0.000001056 -0.000000652 24 6 -0.000000281 -0.000000820 -0.000000560 25 6 -0.000000255 -0.000000576 -0.000000482 26 6 0.000000102 0.000000547 0.000000199 27 6 0.000000040 0.000000598 0.000000188 28 6 0.000000176 0.000000789 0.000000255 29 6 0.000000188 0.000001020 0.000000349 30 6 0.000000209 0.000000978 0.000000441 31 6 0.000000253 0.000000676 0.000000404 32 1 0.000000305 -0.000000423 0.000000653 33 1 0.000000383 0.000000316 0.000000754 34 1 -0.000000018 0.000000017 -0.000000192 35 1 0.000000052 0.000000445 0.000000064 36 1 -0.000000196 -0.000000390 -0.000000258 37 1 -0.000000207 -0.000000832 -0.000000333 38 1 -0.000000297 -0.000001252 -0.000000513 39 1 -0.000000325 -0.000000819 -0.000000641 40 1 -0.000000225 -0.000000396 -0.000000438 41 1 0.000000042 0.000000426 0.000000024 42 1 0.000000247 0.000001192 0.000000416 43 1 0.000000296 0.000001113 0.000000530 44 1 0.000000234 0.000000218 0.000000480 45 1 0.000000144 -0.000000080 0.000000243 46 1 -0.000000175 0.000000404 -0.000000386 47 1 -0.000000155 0.000000565 -0.000000394 48 1 -0.000000074 0.000000705 -0.000000212 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001502 RMS 0.000000480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000122 RMS 0.000000032 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= -8.19D-12 DEPred=-4.87D-12 R= 1.68D+00 Trust test= 1.68D+00 RLast= 4.73D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00208 0.00314 0.00342 0.00420 0.00693 Eigenvalues --- 0.00849 0.00956 0.01331 0.01483 0.01655 Eigenvalues --- 0.01805 0.01915 0.02037 0.02072 0.02078 Eigenvalues --- 0.02139 0.02150 0.02169 0.02184 0.02194 Eigenvalues --- 0.02203 0.02211 0.02219 0.02236 0.02242 Eigenvalues --- 0.02261 0.02269 0.02286 0.02295 0.02405 Eigenvalues --- 0.02449 0.02500 0.03199 0.04546 0.04780 Eigenvalues --- 0.04888 0.05064 0.05448 0.05546 0.05598 Eigenvalues --- 0.05845 0.05929 0.06537 0.06701 0.07449 Eigenvalues --- 0.07472 0.08510 0.08659 0.09840 0.12720 Eigenvalues --- 0.14921 0.15364 0.15819 0.15903 0.15961 Eigenvalues --- 0.15993 0.16001 0.16002 0.16010 0.16019 Eigenvalues --- 0.16028 0.16098 0.16137 0.16943 0.18126 Eigenvalues --- 0.19091 0.19489 0.20764 0.21668 0.22109 Eigenvalues --- 0.22191 0.22859 0.23070 0.23505 0.23795 Eigenvalues --- 0.24234 0.24562 0.24804 0.24900 0.25010 Eigenvalues --- 0.25114 0.25378 0.25755 0.26233 0.26706 Eigenvalues --- 0.27493 0.28591 0.29548 0.29970 0.30756 Eigenvalues --- 0.32719 0.33564 0.34462 0.34500 0.34552 Eigenvalues --- 0.34685 0.34731 0.34786 0.35066 0.35349 Eigenvalues --- 0.35419 0.35446 0.35482 0.35496 0.35556 Eigenvalues --- 0.35679 0.35915 0.35996 0.36440 0.37006 Eigenvalues --- 0.39749 0.40964 0.41539 0.42242 0.42531 Eigenvalues --- 0.42975 0.44035 0.45490 0.45689 0.46795 Eigenvalues --- 0.46915 0.46964 0.47452 0.47718 0.47839 Eigenvalues --- 0.48076 0.48761 0.49269 0.51544 0.51823 Eigenvalues --- 0.52971 0.54203 0.54352 0.56791 0.59576 Eigenvalues --- 0.62415 0.68012 1.26607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 243 242 241 240 239 238 237 236 235 234 RFO step: Lambda=-1.84582274D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08477192D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001613 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 0.00000 0.00000 -0.00000 -0.00000 3.27903 R2 3.23777 0.00000 0.00000 0.00000 0.00000 3.23777 R3 2.55707 -0.00000 0.00000 -0.00000 -0.00000 2.55707 R4 2.53667 0.00000 0.00000 -0.00000 -0.00000 2.53667 R5 2.64916 -0.00000 0.00000 0.00000 0.00000 2.64916 R6 1.84578 -0.00000 0.00000 -0.00000 -0.00000 1.84578 R7 2.54818 -0.00000 0.00000 -0.00000 -0.00000 2.54818 R8 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R9 2.72919 0.00000 0.00000 0.00000 0.00000 2.72919 R10 2.49586 -0.00000 0.00000 0.00000 0.00000 2.49586 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49618 0.00000 0.00000 0.00000 0.00000 2.49618 R13 2.46433 -0.00000 0.00000 -0.00000 -0.00000 2.46433 R14 2.60306 -0.00000 0.00000 -0.00000 -0.00000 2.60306 R15 2.19649 -0.00000 0.00000 0.00000 0.00000 2.19649 R16 2.04433 0.00000 0.00000 0.00000 0.00000 2.04433 R17 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R18 2.93360 0.00000 0.00000 0.00000 0.00000 2.93360 R19 2.06229 -0.00000 0.00000 -0.00000 -0.00000 2.06229 R20 2.06255 -0.00000 0.00000 -0.00000 -0.00000 2.06255 R21 2.95554 -0.00000 0.00000 -0.00000 -0.00000 2.95554 R22 2.87914 -0.00000 0.00000 -0.00000 -0.00000 2.87914 R23 2.89676 0.00000 0.00000 0.00000 0.00000 2.89676 R24 2.84058 -0.00000 0.00000 0.00000 0.00000 2.84058 R25 2.06661 -0.00000 0.00000 -0.00000 -0.00000 2.06661 R26 2.06442 -0.00000 0.00000 -0.00000 -0.00000 2.06442 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06500 -0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59094 0.00000 0.00000 0.00000 0.00000 2.59095 R30 2.04201 0.00000 0.00000 0.00000 0.00000 2.04201 R31 2.77577 0.00000 0.00000 0.00000 0.00000 2.77577 R32 2.70034 0.00000 0.00000 -0.00000 -0.00000 2.70034 R33 2.64985 0.00000 0.00000 0.00000 0.00000 2.64985 R34 2.64868 -0.00000 0.00000 -0.00000 -0.00000 2.64868 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05052 0.00000 0.00000 -0.00000 -0.00000 2.05052 R37 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64725 -0.00000 0.00000 -0.00000 -0.00000 2.64725 R40 2.61851 0.00000 0.00000 0.00000 0.00000 2.61851 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 2.63625 -0.00000 0.00000 -0.00000 -0.00000 2.63625 R44 2.63798 -0.00000 0.00000 -0.00000 -0.00000 2.63798 R45 2.61936 0.00000 0.00000 -0.00000 -0.00000 2.61936 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61876 0.00000 0.00000 0.00000 0.00000 2.61876 R48 2.62818 0.00000 0.00000 -0.00000 -0.00000 2.62818 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61715 0.00000 0.00000 0.00000 0.00000 2.61715 R51 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56465 -0.00000 0.00000 -0.00000 -0.00000 1.56465 A2 1.85758 0.00000 0.00000 -0.00000 -0.00000 1.85758 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.11036 -0.00000 0.00000 -0.00000 -0.00000 2.11036 A5 2.25826 -0.00000 0.00000 0.00000 0.00000 2.25826 A6 1.78747 0.00000 0.00000 0.00000 0.00000 1.78747 A7 1.78454 -0.00000 0.00000 0.00000 0.00000 1.78454 A8 1.96018 0.00000 0.00000 0.00000 0.00000 1.96018 A9 2.01053 -0.00000 0.00000 -0.00000 -0.00000 2.01053 A10 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A11 2.15121 0.00000 0.00000 0.00000 0.00000 2.15121 A12 1.92827 -0.00000 0.00000 -0.00000 -0.00000 1.92827 A13 2.14580 0.00000 0.00000 0.00000 0.00000 2.14580 A14 2.20906 0.00000 0.00000 0.00000 0.00000 2.20906 A15 1.96613 -0.00000 0.00000 -0.00000 -0.00000 1.96613 A16 1.90001 0.00000 0.00000 0.00000 0.00000 1.90001 A17 1.85811 0.00000 0.00000 -0.00000 -0.00000 1.85811 A18 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A19 1.91261 0.00000 0.00000 -0.00000 -0.00000 1.91261 A20 1.89580 -0.00000 0.00000 0.00000 0.00000 1.89580 A21 1.91772 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000093 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-6.147322D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963930 7.975236 6.692539 2 9 0 -2.001261 10.812197 2.800646 3 9 0 2.380785 9.369804 -0.041613 4 8 0 1.081694 8.427958 4.472778 5 7 0 1.113064 11.199952 5.092888 6 7 0 2.115473 10.928007 5.952834 7 7 0 2.702501 12.609286 4.559573 8 7 0 -0.488441 7.381192 6.490049 9 7 0 3.763520 4.213865 11.973991 10 6 0 3.041955 11.797872 5.593182 11 6 0 1.480438 12.199209 4.271076 12 6 0 -0.110827 10.433502 5.113686 13 6 0 -0.055747 9.193712 4.181044 14 6 0 -1.351872 8.340597 4.376924 15 6 0 -1.362353 7.116079 3.454842 16 6 0 -1.474214 7.892844 5.806632 17 6 0 -2.183561 7.277738 8.049044 18 6 0 -0.863940 7.032999 7.768805 19 6 0 2.979740 4.694532 11.262892 20 6 0 0.123598 6.439556 8.679949 21 6 0 -0.114779 6.363638 10.059693 22 6 0 0.815687 5.790148 10.909668 23 6 0 2.015253 5.284744 10.389202 24 6 0 2.268884 5.362447 9.013685 25 6 0 1.328770 5.935278 8.172204 26 6 0 0.065413 9.648017 2.731832 27 6 0 1.181924 9.294126 1.974002 28 6 0 1.294462 9.726218 0.661785 29 6 0 0.328214 10.510797 0.052513 30 6 0 -0.790365 10.871019 0.796337 31 6 0 -0.900857 10.438657 2.107409 32 1 0 3.995475 11.851801 6.101324 33 1 0 0.834207 12.593220 3.499009 34 1 0 0.907116 7.988423 5.327388 35 1 0 -2.211778 8.973386 4.140057 36 1 0 -2.733604 7.070142 8.955699 37 1 0 -1.028488 6.771430 10.479519 38 1 0 0.624269 5.738249 11.976018 39 1 0 3.197569 4.971647 8.611803 40 1 0 1.519918 5.989519 7.106333 41 1 0 1.956950 8.682327 2.418509 42 1 0 0.450730 10.829921 -0.976327 43 1 0 -1.578966 11.482781 0.372260 44 1 0 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6.330191 9.522013 4.977406 5.915265 18 C 2.540889 6.344954 8.774481 4.073720 5.332220 19 C 8.184031 11.569175 12.247806 7.977888 9.158270 20 C 3.980067 7.628972 9.473484 4.750998 6.042137 21 C 4.696023 8.720221 10.830571 6.075080 7.040361 22 C 6.069949 9.945471 11.627297 6.961491 7.949172 23 C 6.759906 10.211333 11.208178 6.764274 7.990906 24 C 6.292592 9.302460 9.903022 5.605944 7.126361 25 C 4.977761 7.982924 8.964904 4.467690 6.102909 26 C 5.259497 2.373014 3.623582 2.356324 3.013414 27 C 6.418112 3.622230 2.346423 2.646540 3.655730 28 C 7.587479 4.076257 1.342347 4.031676 4.673272 29 C 7.833086 3.615181 2.350270 4.944157 5.147456 30 C 6.919187 2.342432 3.607214 4.794723 4.710795 31 C 5.598940 1.353145 4.065700 3.683530 3.680834 32 H 7.988154 6.923590 6.819326 4.781735 3.122521 33 H 6.778661 3.420472 5.031731 4.284727 2.135278 34 H 4.104730 4.776692 5.736383 0.976743 3.226658 35 H 2.842042 2.284636 6.223756 3.354870 4.113400 36 H 2.448293 7.240440 10.601747 6.041254 6.839115 37 H 4.419989 8.731505 11.360850 6.578594 7.294782 38 H 6.767158 10.808599 12.676632 7.983883 8.800375 39 H 7.118229 9.742146 9.741280 5.792628 7.451154 40 H 4.921299 7.361784 7.953650 3.615748 5.600723 41 H 6.556094 4.511077 2.589298 2.247398 3.768671 42 H 8.866828 4.503122 2.594368 5.988346 6.116452 43 H 7.359819 2.554423 4.507282 5.764140 5.441632 44 H 4.149901 2.310158 6.143989 3.358791 2.072647 45 H 3.491403 3.838470 6.765822 2.722264 2.042161 46 H 4.205781 4.649470 5.472873 2.618297 5.172280 47 H 3.463367 4.388215 6.570837 3.938015 5.954073 48 H 4.608652 3.470420 4.877692 3.354517 5.254031 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432704 6.421979 0.000000 9 N 9.167884 11.250887 7.627893 0.000000 10 C 1.320751 1.357191 5.724957 9.937432 0.000000 11 C 2.201712 1.320922 5.658057 11.327537 2.085035 12 C 2.430045 3.599430 3.369505 10.037841 3.468639 13 C 3.295636 4.406514 2.967147 10.005784 4.286204 14 C 4.604418 5.890077 2.476140 10.045526 5.721691 15 C 5.732891 6.922341 3.169620 10.357284 6.774188 16 C 4.703131 6.422221 1.304069 8.888479 5.974160 17 C 6.016665 8.029658 2.305341 7.756307 7.332727 18 C 5.229315 7.356198 1.377481 6.858899 6.534016 19 C 8.234069 10.375677 6.482781 1.162331 9.088835 20 C 5.617020 7.854540 2.461083 5.390125 6.837872 21 C 6.532518 8.786155 3.730603 4.829831 7.710097 22 C 7.256531 9.507072 4.874956 3.508159 8.325505 23 C 7.178985 9.386469 5.085958 2.591288 8.153329 24 C 6.353566 8.517265 4.248165 3.509501 7.328859 25 C 5.520131 7.712368 2.867502 4.831652 6.629960 26 C 4.026906 4.366233 4.423737 11.341231 4.654998 27 C 4.401384 4.470751 5.181131 11.509712 4.777753 28 C 5.487582 5.048505 6.530433 12.823739 5.627091 29 C 6.179170 5.509490 7.204390 13.913099 6.302377 30 C 5.919173 5.420667 6.684939 13.783886 6.209304 31 C 4.911722 4.869182 5.359638 12.563992 5.435425 32 H 2.099964 2.150013 6.343734 9.637432 1.081812 33 H 3.230455 2.148390 6.153126 12.272726 3.145201 34 H 3.239207 5.016505 1.915226 8.159881 4.374938 35 H 5.082500 6.127471 3.320759 10.942018 6.139299 36 H 6.885773 8.919601 3.349169 7.712395 8.186271 37 H 6.903079 9.112991 4.071772 5.633643 8.106165 38 H 8.089254 10.321524 5.833801 3.489793 9.127148 39 H 6.612055 8.660207 4.888191 3.492684 7.465497 40 H 5.106262 7.190675 2.519933 5.646308 6.192188 41 H 4.190425 4.534425 4.924462 10.702247 4.578472 42 H 7.127010 6.235608 8.277836 14.915010 7.128101 43 H 6.715614 6.093732 7.445779 14.696240 6.979271 44 H 3.257739 3.958142 4.082530 10.968944 4.115929 45 H 2.515375 4.185040 2.759197 9.212360 3.745351 46 H 5.631216 6.950420 2.986335 9.629688 6.655985 47 H 6.631675 7.912923 3.468297 10.537649 7.735495 48 H 6.078913 6.931771 4.176434 11.319068 6.977641 11 12 13 14 15 11 C 0.000000 12 C 2.521872 0.000000 13 C 3.376534 1.552397 0.000000 14 C 4.787700 2.542295 1.564006 0.000000 15 C 5.880979 3.914509 2.559521 1.532902 0.000000 16 C 5.443590 2.965458 2.519294 1.503169 2.479273 17 C 7.205470 4.782405 4.812481 3.912269 4.669819 18 C 6.664828 4.379527 4.265429 3.667799 4.343454 19 C 10.365982 8.961034 8.922409 8.914775 9.256528 20 C 7.379213 5.359551 5.278038 4.930212 5.474256 21 C 8.372975 6.405217 6.524670 6.142690 6.763628 22 C 9.251424 7.484154 7.590654 7.340289 7.878856 23 C 9.248099 7.672093 7.623012 7.538121 7.927633 24 C 8.357948 6.825585 6.590669 6.593845 6.867448 25 C 7.380964 5.626810 5.335132 5.232165 5.557872 26 C 3.298507 2.514215 1.523577 2.534634 2.995325 27 C 3.715530 3.581480 2.532380 3.619858 3.661984 28 C 4.379184 4.721707 3.806811 4.767104 4.655391 29 C 4.687710 5.080769 4.350507 5.121815 5.094897 30 C 4.358261 4.392346 3.848281 4.420286 4.636205 31 C 3.667637 3.108356 2.562043 3.123454 3.614980 32 H 3.129842 4.455190 5.212035 6.625423 7.624779 33 H 1.081178 2.857386 3.579643 4.861531 5.901348 34 H 4.378951 2.657121 1.921960 2.475972 3.068861 35 H 4.904646 2.737496 2.167646 1.093602 2.154212 36 H 8.124726 5.740402 5.871780 4.948578 5.669379 37 H 8.619760 6.560872 6.817952 6.309401 7.041047 38 H 10.091737 8.347297 8.553611 8.271855 8.857512 39 H 8.603959 7.281083 6.931199 7.069755 7.210113 40 H 6.826455 5.136045 4.615938 4.606997 4.786440 41 H 4.003439 3.821819 2.723783 3.860112 3.813777 42 H 5.520008 6.128684 5.434352 6.172796 6.059304 43 H 5.007393 5.073218 4.697539 5.095314 5.349516 44 H 2.723473 1.091316 2.188170 2.813056 4.223483 45 H 3.300829 1.091452 2.176489 2.731043 4.174186 46 H 6.060761 4.218441 2.781335 2.167862 1.092443 47 H 6.834320 4.708121 3.511275 2.170683 1.092973 48 H 5.862036 4.237242 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735482 6.607681 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719647 3.026243 2.501491 3.716134 1.402242 22 C 5.975445 4.403587 3.772379 2.451177 2.423296 23 C 6.322857 5.203691 4.267626 1.428957 2.798839 24 C 5.540656 4.941976 3.762320 2.451604 2.423591 25 C 4.157489 3.762158 2.485095 3.717191 1.401621 26 C 3.860761 6.240901 5.750922 10.286365 6.758528 27 C 4.869056 7.231766 6.548129 10.520070 7.364669 28 C 6.123420 8.524277 7.900750 11.855020 8.744371 29 C 6.573607 8.983663 8.547366 12.904733 9.541988 30 C 5.868580 8.213064 7.959342 12.724444 9.089804 31 C 4.527047 6.851260 6.606911 11.483766 7.761482 32 H 6.758526 7.930709 7.043810 8.882568 7.136746 33 H 5.722540 7.619980 7.213246 11.281422 8.075561 34 H 2.430955 4.179087 3.163857 7.097584 3.775255 35 H 2.118737 4.261010 4.330079 9.797716 5.699552 36 H 3.489918 1.080586 2.214891 6.603708 2.938925 37 H 4.826191 2.738202 2.728272 4.581820 2.162382 38 H 6.863471 5.067056 4.646696 2.673227 3.406842 39 H 6.182874 5.881438 4.632027 2.674419 3.407154 40 H 3.778451 4.032861 2.685237 4.591847 2.151397 41 H 4.886261 7.128788 6.269240 9.755600 6.899046 42 H 7.638087 10.050613 9.624049 13.922550 10.612540 43 H 6.513910 8.773878 8.661449 13.618664 9.866638 44 H 3.379847 5.136013 5.003907 9.876009 6.124087 45 H 2.551912 3.918847 3.530736 8.121785 4.475408 46 H 2.763979 4.793450 4.183915 8.566042 5.079269 47 H 2.689682 4.480797 4.392781 9.428155 5.578143 48 H 3.434282 5.703980 5.399762 10.234442 6.521949 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426821 1.400862 0.000000 25 C 2.414528 2.788911 2.410298 1.385655 0.000000 26 C 8.032258 9.073205 9.026370 7.917263 6.706575 27 C 8.697563 9.605109 9.358695 8.136136 7.051321 28 C 10.080356 10.988220 10.717690 9.473448 8.413013 29 C 10.841533 11.849049 11.704909 10.515432 9.373680 30 C 10.323889 11.431278 11.449936 10.355103 9.124455 31 C 8.970091 10.101234 10.181092 9.138480 7.876128 32 H 7.917248 8.365098 8.089093 7.319473 6.812129 33 H 9.096750 10.059821 10.113529 9.206195 8.149327 34 H 5.106751 6.000218 5.844640 4.726409 3.533578 35 H 6.800756 8.070079 8.397958 7.541051 6.166343 36 H 2.928514 4.248981 5.272023 5.286252 4.290066 37 H 1.085087 2.132821 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158354 3.409018 3.873519 39 H 3.873716 3.409324 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394009 2.142933 1.084233 41 H 8.249611 9.042508 8.664810 7.390213 6.406707 42 H 11.918945 12.915471 12.742527 11.532532 10.412690 43 H 11.054223 12.213820 12.315568 11.266706 10.003442 44 H 7.090882 8.248172 8.557977 7.779316 6.543223 45 H 5.418985 6.518633 6.814167 6.092882 4.902391 46 H 6.434515 7.421074 7.300057 6.144446 4.914856 47 H 6.773542 7.929194 8.084594 7.121587 5.810550 48 H 7.826554 8.928638 8.928152 7.816278 6.534875 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395956 2.380279 2.723385 2.395500 1.384939 32 H 5.626324 5.611822 6.434450 7.199667 7.211732 33 H 3.139081 3.651106 4.059726 4.058429 3.593000 34 H 3.193685 3.609096 4.993778 5.875526 5.632160 35 H 2.761126 4.038796 4.995883 5.052050 4.099011 36 H 7.294961 8.307921 9.595262 10.023949 9.208585 37 H 8.336548 9.142961 10.512601 11.160017 10.517954 38 H 10.052541 10.629937 12.015196 12.846589 12.382721 39 H 8.139588 8.173558 9.456772 10.591356 10.572971 40 H 5.885274 6.113549 7.452915 8.462771 8.305570 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411440 3.870182 3.380227 2.164331 1.084429 44 H 2.738362 3.986807 4.924685 4.980567 4.046573 45 H 3.459715 4.486825 5.711446 6.134234 5.429871 46 H 3.321291 3.651944 4.734078 5.439956 5.222886 47 H 4.004645 4.723695 5.636629 5.958195 5.404402 48 H 2.663038 3.187347 3.924798 4.234171 3.847350 31 32 33 34 35 31 C 0.000000 32 H 6.474751 0.000000 33 H 3.096634 4.161173 0.000000 34 H 4.431781 5.006259 4.955042 0.000000 35 H 2.827930 7.117712 4.774114 3.479570 0.000000 36 H 7.848881 8.734542 8.544538 5.221371 5.204330 37 H 9.140956 8.379676 9.278491 5.636674 6.814512 38 H 11.036725 9.124286 10.903870 7.024782 8.939327 39 H 9.433580 7.367203 9.477053 5.013431 8.079075 40 H 7.116475 6.442420 7.555915 2.745139 5.623861 41 H 3.368759 5.269181 4.209883 3.169421 4.519594 42 H 3.389588 7.981391 4.825444 6.929591 6.059130 43 H 2.135596 8.002046 4.102809 6.553201 4.570975 44 H 2.802975 5.152987 2.684247 3.639717 2.561262 45 H 4.102919 4.594119 3.789915 2.552692 3.023434 46 H 4.246932 7.399140 6.235495 2.645295 3.062039 47 H 4.425973 8.583120 6.822661 3.878725 2.513590 48 H 3.064511 7.871971 5.722024 3.742023 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306226 0.000000 38 H 4.708670 2.457352 0.000000 39 H 6.300854 4.958543 4.304358 0.000000 40 H 4.762389 4.299320 4.957738 2.473260 0.000000 41 H 8.205808 8.805922 10.089084 7.325652 5.423827 42 H 11.086978 12.243197 13.918279 11.567054 9.481669 43 H 9.720082 11.164970 13.133968 11.536907 9.226416 44 H 6.026948 7.105343 9.057751 8.292706 6.097770 45 H 4.824255 5.524356 7.339447 6.662747 4.587129 46 H 5.804903 6.869973 8.446132 6.371986 4.036510 47 H 5.371491 6.958553 8.857931 7.541272 5.154905 48 H 6.700659 8.106385 9.918050 8.081856 5.697038 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953017 2.522812 0.000000 44 H 4.472758 5.980393 4.525141 0.000000 45 H 4.562843 7.193157 6.080592 1.772827 0.000000 46 H 3.490850 6.395496 6.058332 4.762408 4.401567 47 H 4.892010 6.872571 5.984577 4.908076 4.821359 48 H 3.550088 5.131424 4.545186 4.413758 4.734834 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305668 0.0724291 0.0656208 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9869374899 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= -0.000018 -0.000003 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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2778. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 1331 708. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2778. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2600 479. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 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 -0.000000028 -0.000000007 0.000000004 2 9 0.000000181 0.000000703 0.000000404 3 9 0.000000102 0.000000860 0.000000185 4 8 0.000000020 0.000000105 -0.000000097 5 7 -0.000000009 -0.000000040 0.000000550 6 7 0.000000343 -0.000000302 0.000000527 7 7 0.000000321 -0.000000111 0.000000879 8 7 -0.000000015 -0.000000141 -0.000000310 9 7 -0.000000412 -0.000001508 -0.000000772 10 6 0.000000271 -0.000000161 0.000000481 11 6 0.000000481 0.000000198 0.000000680 12 6 0.000000269 0.000000047 0.000000295 13 6 0.000000117 0.000000331 0.000000167 14 6 0.000000013 0.000000282 -0.000000061 15 6 -0.000000133 0.000000534 -0.000000248 16 6 -0.000000128 0.000000119 -0.000000215 17 6 -0.000000174 -0.000000199 -0.000000349 18 6 -0.000000307 -0.000000365 -0.000000052 19 6 -0.000000440 -0.000001270 -0.000000766 20 6 -0.000000213 -0.000000567 -0.000000361 21 6 -0.000000234 -0.000000804 -0.000000422 22 6 -0.000000178 -0.000001079 -0.000000545 23 6 -0.000000319 -0.000001071 -0.000000497 24 6 -0.000000324 -0.000000842 -0.000000539 25 6 -0.000000195 -0.000000619 -0.000000483 26 6 0.000000148 0.000000519 0.000000204 27 6 0.000000147 0.000000550 0.000000111 28 6 0.000000089 0.000000844 0.000000204 29 6 0.000000243 0.000000991 0.000000391 30 6 0.000000264 0.000000947 0.000000430 31 6 0.000000138 0.000000788 0.000000267 32 1 0.000000241 -0.000000448 0.000000637 33 1 0.000000330 0.000000347 0.000000762 34 1 -0.000000062 -0.000000041 -0.000000029 35 1 0.000000054 0.000000492 0.000000062 36 1 -0.000000093 -0.000000389 -0.000000333 37 1 -0.000000163 -0.000000791 -0.000000344 38 1 -0.000000278 -0.000001210 -0.000000527 39 1 -0.000000343 -0.000000855 -0.000000636 40 1 -0.000000245 -0.000000427 -0.000000495 41 1 0.000000033 0.000000430 0.000000064 42 1 0.000000251 0.000001186 0.000000447 43 1 0.000000289 0.000001110 0.000000543 44 1 0.000000216 0.000000232 0.000000443 45 1 0.000000093 -0.000000058 0.000000355 46 1 -0.000000136 0.000000415 -0.000000379 47 1 -0.000000156 0.000000558 -0.000000399 48 1 -0.000000067 0.000000718 -0.000000231 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001508 RMS 0.000000481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000157 RMS 0.000000045 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= 3.96D-11 DEPred=-6.15D-12 R=-6.44D+00 Trust test=-6.44D+00 RLast= 5.24D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00208 0.00314 0.00342 0.00420 0.00693 Eigenvalues --- 0.00849 0.00956 0.01331 0.01483 0.01655 Eigenvalues --- 0.01805 0.01915 0.02037 0.02072 0.02078 Eigenvalues --- 0.02139 0.02150 0.02169 0.02184 0.02194 Eigenvalues --- 0.02203 0.02211 0.02219 0.02236 0.02242 Eigenvalues --- 0.02261 0.02269 0.02286 0.02295 0.02405 Eigenvalues --- 0.02449 0.02500 0.03199 0.04546 0.04780 Eigenvalues --- 0.04888 0.05064 0.05448 0.05546 0.05598 Eigenvalues --- 0.05845 0.05929 0.06537 0.06701 0.07449 Eigenvalues --- 0.07472 0.08510 0.08659 0.09840 0.12720 Eigenvalues --- 0.14921 0.15364 0.15819 0.15903 0.15961 Eigenvalues --- 0.15993 0.16001 0.16002 0.16010 0.16019 Eigenvalues --- 0.16028 0.16098 0.16137 0.16943 0.18126 Eigenvalues --- 0.19091 0.19489 0.20764 0.21668 0.22109 Eigenvalues --- 0.22191 0.22859 0.23070 0.23505 0.23795 Eigenvalues --- 0.24234 0.24562 0.24804 0.24900 0.25010 Eigenvalues --- 0.25114 0.25378 0.25755 0.26233 0.26706 Eigenvalues --- 0.27493 0.28591 0.29548 0.29970 0.30756 Eigenvalues --- 0.32719 0.33564 0.34462 0.34500 0.34552 Eigenvalues --- 0.34685 0.34731 0.34786 0.35066 0.35349 Eigenvalues --- 0.35419 0.35446 0.35482 0.35496 0.35556 Eigenvalues --- 0.35679 0.35915 0.35996 0.36440 0.37006 Eigenvalues --- 0.39749 0.40964 0.41539 0.42242 0.42531 Eigenvalues --- 0.42975 0.44035 0.45490 0.45689 0.46795 Eigenvalues --- 0.46915 0.46964 0.47452 0.47718 0.47839 Eigenvalues --- 0.48076 0.48761 0.49269 0.51544 0.51823 Eigenvalues --- 0.52971 0.54203 0.54352 0.56791 0.59576 Eigenvalues --- 0.62415 0.68012 1.26607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 244 243 242 241 240 239 238 237 236 235 RFO step: Lambda=-4.43018459D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08477189D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002661 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 0.00000 0.00000 0.00000 0.00000 3.27903 R2 3.23777 -0.00000 0.00000 -0.00000 -0.00000 3.23777 R3 2.55707 0.00000 0.00000 0.00000 0.00000 2.55707 R4 2.53667 -0.00000 0.00000 0.00000 0.00000 2.53667 R5 2.64916 0.00000 0.00000 -0.00000 -0.00000 2.64916 R6 1.84578 0.00000 0.00000 0.00000 0.00000 1.84578 R7 2.54818 0.00000 0.00000 0.00000 0.00000 2.54818 R8 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R9 2.72919 -0.00000 0.00000 -0.00000 -0.00000 2.72919 R10 2.49586 0.00000 0.00000 -0.00000 -0.00000 2.49586 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49618 -0.00000 0.00000 -0.00000 -0.00000 2.49618 R13 2.46433 0.00000 0.00000 -0.00000 -0.00000 2.46433 R14 2.60306 0.00000 0.00000 0.00000 0.00000 2.60306 R15 2.19649 0.00000 0.00000 -0.00000 -0.00000 2.19649 R16 2.04433 -0.00000 0.00000 -0.00000 -0.00000 2.04433 R17 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R18 2.93360 0.00000 0.00000 -0.00000 -0.00000 2.93360 R19 2.06229 0.00000 0.00000 0.00000 0.00000 2.06229 R20 2.06255 0.00000 0.00000 0.00000 0.00000 2.06255 R21 2.95554 0.00000 0.00000 0.00000 0.00000 2.95554 R22 2.87914 0.00000 0.00000 0.00000 0.00000 2.87914 R23 2.89676 -0.00000 0.00000 -0.00000 -0.00000 2.89676 R24 2.84058 0.00000 0.00000 -0.00000 -0.00000 2.84058 R25 2.06661 0.00000 0.00000 -0.00000 -0.00000 2.06661 R26 2.06442 0.00000 0.00000 0.00000 0.00000 2.06442 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59095 -0.00000 0.00000 -0.00000 -0.00000 2.59094 R30 2.04201 -0.00000 0.00000 -0.00000 -0.00000 2.04201 R31 2.77577 0.00000 0.00000 -0.00000 -0.00000 2.77577 R32 2.70034 -0.00000 0.00000 -0.00000 -0.00000 2.70034 R33 2.64985 -0.00000 0.00000 -0.00000 -0.00000 2.64985 R34 2.64868 0.00000 0.00000 0.00000 0.00000 2.64868 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05052 -0.00000 0.00000 0.00000 0.00000 2.05052 R37 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64725 -0.00000 0.00000 0.00000 0.00000 2.64725 R40 2.61851 0.00000 0.00000 -0.00000 -0.00000 2.61851 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 2.63625 0.00000 0.00000 -0.00000 -0.00000 2.63625 R44 2.63798 0.00000 0.00000 0.00000 0.00000 2.63798 R45 2.61936 -0.00000 0.00000 0.00000 0.00000 2.61936 R46 2.04628 0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61876 -0.00000 0.00000 -0.00000 -0.00000 2.61876 R48 2.62818 -0.00000 0.00000 0.00000 0.00000 2.62818 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61715 -0.00000 0.00000 -0.00000 -0.00000 2.61715 R51 2.04927 -0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56465 0.00000 0.00000 0.00000 0.00000 1.56465 A2 1.85758 -0.00000 0.00000 0.00000 0.00000 1.85758 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.11036 0.00000 0.00000 0.00000 0.00000 2.11036 A5 2.25826 -0.00000 0.00000 -0.00000 -0.00000 2.25826 A6 1.78747 -0.00000 0.00000 -0.00000 -0.00000 1.78747 A7 1.78454 0.00000 0.00000 -0.00000 -0.00000 1.78454 A8 1.96018 -0.00000 0.00000 -0.00000 -0.00000 1.96018 A9 2.01053 0.00000 0.00000 0.00000 0.00000 2.01053 A10 2.12142 -0.00000 0.00000 -0.00000 -0.00000 2.12142 A11 2.15121 -0.00000 0.00000 -0.00000 -0.00000 2.15121 A12 1.92827 0.00000 0.00000 0.00000 0.00000 1.92827 A13 2.14580 -0.00000 0.00000 -0.00000 -0.00000 2.14580 A14 2.20906 -0.00000 0.00000 -0.00000 -0.00000 2.20906 A15 1.96613 0.00000 0.00000 0.00000 0.00000 1.96613 A16 1.90001 -0.00000 0.00000 -0.00000 -0.00000 1.90001 A17 1.85811 -0.00000 0.00000 0.00000 0.00000 1.85811 A18 1.92877 -0.00000 0.00000 -0.00000 -0.00000 1.92877 A19 1.91261 -0.00000 0.00000 0.00000 0.00000 1.91261 A20 1.89580 0.00000 0.00000 -0.00000 -0.00000 1.89580 A21 1.91772 0.00000 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0.00000 0.00000 0.00000 0.01441 D103 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D104 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D105 -0.01260 -0.00000 0.00000 -0.00000 -0.00000 -0.01260 D106 3.12607 -0.00000 0.00000 -0.00000 -0.00000 3.12606 D107 -3.13848 -0.00000 0.00000 0.00000 0.00000 -3.13848 D108 0.00019 -0.00000 0.00000 0.00000 0.00000 0.00019 D109 3.14106 -0.00000 0.00000 -0.00000 -0.00000 3.14106 D110 -0.00037 -0.00000 0.00000 -0.00000 -0.00000 -0.00037 D111 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D112 -3.14090 0.00000 0.00000 0.00000 0.00000 -3.14090 D113 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14117 D114 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D115 0.00026 -0.00000 0.00000 -0.00000 -0.00000 0.00026 D116 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D117 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D120 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D121 3.13842 -0.00000 0.00000 -0.00000 -0.00000 3.13842 D122 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D123 -0.00389 0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14058 0.00000 0.00000 0.00000 0.00000 3.14058 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 0.000027 0.000004 NO Predicted change in Energy=-1.647860D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963929 7.975235 6.692537 2 9 0 -2.001263 10.812190 2.800645 3 9 0 2.380799 9.369823 -0.041604 4 8 0 1.081695 8.427953 4.472777 5 7 0 1.113055 11.199951 5.092893 6 7 0 2.115475 10.927999 5.952824 7 7 0 2.702478 12.609303 4.559583 8 7 0 -0.488442 7.381182 6.490044 9 7 0 3.763520 4.213865 11.973989 10 6 0 3.041948 11.797875 5.593175 11 6 0 1.480414 12.199223 4.271092 12 6 0 -0.110832 10.433494 5.113690 13 6 0 -0.055746 9.193707 4.181044 14 6 0 -1.351870 8.340588 4.376919 15 6 0 -1.362345 7.116071 3.454836 16 6 0 -1.474215 7.892835 5.806627 17 6 0 -2.183560 7.277740 8.049043 18 6 0 -0.863940 7.032996 7.768802 19 6 0 2.979739 4.694531 11.262890 20 6 0 0.123598 6.439554 8.679947 21 6 0 -0.114759 6.363682 10.059697 22 6 0 0.815707 5.790193 10.909672 23 6 0 2.015252 5.284743 10.389201 24 6 0 2.268862 5.362401 9.013677 25 6 0 1.328749 5.935232 8.172195 26 6 0 0.065416 9.648017 2.731834 27 6 0 1.181931 9.294133 1.974007 28 6 0 1.294472 9.726229 0.661791 29 6 0 0.328224 10.510807 0.052518 30 6 0 -0.790359 10.871022 0.796339 31 6 0 -0.900855 10.438655 2.107410 32 1 0 3.995473 11.851801 6.101307 33 1 0 0.834172 12.593244 3.499039 34 1 0 0.907117 7.988417 5.327387 35 1 0 -2.211776 8.973376 4.140050 36 1 0 -2.733601 7.070146 8.955699 37 1 0 -1.028450 6.771512 10.479526 38 1 0 0.624306 5.738330 11.976027 39 1 0 3.197530 4.971566 8.611791 40 1 0 1.519880 5.989439 7.106319 41 1 0 1.956958 8.682336 2.418515 42 1 0 0.450742 10.829935 -0.976320 43 1 0 -1.578962 11.482783 0.372262 44 1 0 -0.940227 11.085490 4.834446 45 1 0 -0.254949 10.108834 6.145724 46 1 0 -0.479315 6.499202 3.636939 47 1 0 -2.254894 6.511461 3.634820 48 1 0 -1.362584 7.423910 2.406341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911401 0.000000 3 F 8.709744 5.418604 0.000000 4 O 4.636740 4.240901 4.791078 0.000000 5 N 5.438699 3.886353 5.596392 2.840687 0.000000 6 N 5.921683 5.186249 6.199312 3.083742 1.348438 7 N 7.624451 5.333728 5.636366 4.485327 2.190196 8 N 2.553808 5.260429 7.406056 2.762323 4.370334 9 N 9.343458 12.685459 13.148015 9.012153 10.157748 10 C 7.203591 5.848399 6.171166 4.056384 2.080486 11 C 6.592242 4.025935 5.235986 3.797648 1.344936 12 C 4.083621 3.011199 5.823803 2.419728 1.444225 13 C 4.031103 2.882711 4.878374 1.401878 2.494510 14 C 2.845049 3.002527 5.874988 2.437019 3.842451 15 C 3.712942 3.807555 5.596036 2.954754 5.048654 16 C 1.735187 4.223309 7.158521 2.932265 4.259154 17 C 1.713355 6.330186 9.522014 4.977404 5.915254 18 C 2.540889 6.344951 8.774482 4.073718 5.332215 19 C 8.184030 11.569172 12.247803 7.977885 9.158267 20 C 3.980067 7.628969 9.473483 4.750995 6.042132 21 C 4.696024 8.720204 10.830557 6.075063 7.040324 22 C 6.069950 9.945456 11.627283 6.961476 7.949139 23 C 6.759905 10.211329 11.208175 6.764271 7.990902 24 C 6.292590 9.302469 9.903033 5.605955 7.126389 25 C 4.977759 7.982935 8.964916 4.467704 6.102941 26 C 5.259496 2.373014 3.623582 2.356324 3.013412 27 C 6.418113 3.622230 2.346423 2.646539 3.655727 28 C 7.587480 4.076257 1.342347 4.031676 4.673268 29 C 7.833086 3.615181 2.350270 4.944157 5.147452 30 C 6.919186 2.342432 3.607214 4.794723 4.710791 31 C 5.598938 1.353145 4.065700 3.683530 3.680831 32 H 7.988153 6.923583 6.819292 4.781730 3.122521 33 H 6.778643 3.420467 5.031765 4.284750 2.135278 34 H 4.104729 4.776693 5.736383 0.976743 3.226662 35 H 2.842043 2.284635 6.223757 3.354870 4.113399 36 H 2.448294 7.240436 10.601748 6.041251 6.839102 37 H 4.419991 8.731475 11.360826 6.578566 7.294719 38 H 6.767160 10.808576 12.676611 7.983861 8.800325 39 H 7.118227 9.742164 9.741302 5.792651 7.451206 40 H 4.921295 7.361807 7.953677 3.615784 5.600788 41 H 6.556095 4.511077 2.589298 2.247396 3.768668 42 H 8.866829 4.503122 2.594367 5.988346 6.116447 43 H 7.359817 2.554423 4.507282 5.764140 5.441627 44 H 4.149887 2.310160 6.143988 3.358791 2.072646 45 H 3.491393 3.838474 6.765821 2.722265 2.042162 46 H 4.205789 4.649471 5.472878 2.618293 5.172280 47 H 3.463379 4.388216 6.570843 3.938012 5.954074 48 H 4.608659 3.470422 4.877698 3.354514 5.254031 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432708 6.421986 0.000000 9 N 9.167883 11.250894 7.627892 0.000000 10 C 1.320751 1.357191 5.724963 9.937438 0.000000 11 C 2.201712 1.320921 5.658062 11.327539 2.085035 12 C 2.430046 3.599429 3.369503 10.037833 3.468639 13 C 3.295629 4.406517 2.967146 10.005779 4.286200 14 C 4.604417 5.890079 2.476140 10.045524 5.721691 15 C 5.732885 6.922344 3.169618 10.357281 6.774184 16 C 4.703133 6.422223 1.304069 8.888478 5.974162 17 C 6.016662 8.029649 2.305341 7.756306 7.332723 18 C 5.229315 7.356197 1.377481 6.858898 6.534017 19 C 8.234068 10.375684 6.482780 1.162331 9.088841 20 C 5.617019 7.854541 2.461083 5.390125 6.837874 21 C 6.532483 8.786118 3.730599 4.829831 7.710063 22 C 7.256500 9.507040 4.874953 3.508159 8.325475 23 C 7.178985 9.386475 5.085957 2.591288 8.153334 24 C 6.353599 8.517309 4.248167 3.509500 7.328902 25 C 5.520169 7.712413 2.867505 4.831651 6.630005 26 C 4.026893 4.366232 4.423737 11.341226 4.654987 27 C 4.401364 4.470752 5.181132 11.509708 4.777736 28 C 5.487560 5.048502 6.530434 12.823735 5.627071 29 C 6.179152 5.509482 7.204390 13.913095 6.302358 30 C 5.919159 5.420658 6.684939 13.783882 6.209288 31 C 4.911712 4.869176 5.359638 12.563988 5.435414 32 H 2.099964 2.150013 6.343741 9.637441 1.081812 33 H 3.230455 2.148390 6.153130 12.272728 3.145201 34 H 3.239204 5.016516 1.915226 8.159877 4.374941 35 H 5.082500 6.127469 3.320758 10.942016 6.139298 36 H 6.885770 8.919588 3.349169 7.712392 8.186266 37 H 6.903019 9.112922 4.071765 5.633645 8.106101 38 H 8.089204 10.321469 5.833797 3.489793 9.127096 39 H 6.612113 8.660283 4.888195 3.492683 7.465570 40 H 5.106335 7.190758 2.519941 5.646308 6.192271 41 H 4.190402 4.534429 4.924463 10.702243 4.578455 42 H 7.126990 6.235598 8.277836 14.915006 7.128080 43 H 6.715603 6.093721 7.445779 14.696236 6.979256 44 H 3.257742 3.958138 4.082525 10.968935 4.115929 45 H 2.515383 4.185041 2.759196 9.212352 3.745356 46 H 5.631207 6.950425 2.986332 9.629684 6.655980 47 H 6.631672 7.912926 3.468295 10.537647 7.735493 48 H 6.078904 6.931773 4.176432 11.319065 6.977634 11 12 13 14 15 11 C 0.000000 12 C 2.521871 0.000000 13 C 3.376540 1.552397 0.000000 14 C 4.787703 2.542295 1.564006 0.000000 15 C 5.880985 3.914509 2.559521 1.532902 0.000000 16 C 5.443590 2.965455 2.519293 1.503169 2.479273 17 C 7.205457 4.782393 4.812477 3.912269 4.669825 18 C 6.664824 4.379518 4.265426 3.667799 4.343456 19 C 10.365984 8.961026 8.922404 8.914773 9.256526 20 C 7.379209 5.359543 5.278034 4.930211 5.474256 21 C 8.372936 6.405183 6.524652 6.142684 6.763634 22 C 9.251392 7.484125 7.590637 7.340285 7.878861 23 C 9.248099 7.672085 7.623007 7.538119 7.927632 24 C 8.357984 6.825600 6.590678 6.593847 6.867440 25 C 7.381002 5.626829 5.335145 5.232168 5.557864 26 C 3.298513 2.514215 1.523577 2.534635 2.995327 27 C 3.715541 3.581479 2.532379 3.619860 3.661987 28 C 4.379193 4.721706 3.806811 4.767106 4.655395 29 C 4.687713 5.080768 4.350507 5.121816 5.094901 30 C 4.358261 4.392346 3.848281 4.420287 4.636208 31 C 3.667637 3.108357 2.562043 3.123455 3.614982 32 H 3.129842 4.455190 5.212029 6.625421 7.624773 33 H 1.081178 2.857385 3.579656 4.861536 5.901361 34 H 4.378963 2.657121 1.921961 2.475972 3.068859 35 H 4.904644 2.737497 2.167647 1.093602 2.154213 36 H 8.124709 5.740389 5.871775 4.948579 5.669387 37 H 8.619692 6.560818 6.817921 6.309391 7.041057 38 H 10.091684 8.347255 8.553588 8.271848 8.857520 39 H 8.604022 7.281115 6.931219 7.069760 7.210101 40 H 6.826528 5.136090 4.615968 4.607003 4.786424 41 H 4.003453 3.821816 2.723782 3.860114 3.813780 42 H 5.520010 6.128683 5.434352 6.172798 6.059308 43 H 5.007389 5.073219 4.697540 5.095315 5.349519 44 H 2.723466 1.091316 2.188169 2.813053 4.223481 45 H 3.300827 1.091453 2.176489 2.731044 4.174187 46 H 6.060769 4.218439 2.781333 2.167862 1.092443 47 H 6.834325 4.708121 3.511275 2.170684 1.092973 48 H 5.862044 4.237242 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735481 6.607680 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719644 3.026247 2.501490 3.716134 1.402242 22 C 5.975443 4.403589 3.772379 2.451178 2.423296 23 C 6.322856 5.203690 4.267625 1.428957 2.798838 24 C 5.540657 4.941973 3.762319 2.451604 2.423591 25 C 4.157490 3.762154 2.485095 3.717191 1.401621 26 C 3.860761 6.240899 5.750920 10.286361 6.758525 27 C 4.869058 7.231766 6.548128 10.520067 7.364667 28 C 6.123422 8.524277 7.900750 11.855016 8.744369 29 C 6.573608 8.983662 8.547366 12.904729 9.541986 30 C 5.868580 8.213062 7.959340 12.724440 9.089801 31 C 4.527046 6.851257 6.606909 11.483763 7.761479 32 H 6.758530 7.930709 7.043814 8.882577 7.136751 33 H 5.722539 7.619962 7.213239 11.281423 8.075556 34 H 2.430956 4.179085 3.163855 7.097580 3.775252 35 H 2.118737 4.261010 4.330079 9.797714 5.699552 36 H 3.489918 1.080586 2.214890 6.603706 2.938923 37 H 4.826185 2.738210 2.728271 4.581821 2.162382 38 H 6.863468 5.067061 4.646696 2.673227 3.406842 39 H 6.182876 5.881433 4.632026 2.674418 3.407154 40 H 3.778454 4.032854 2.685236 4.591847 2.151397 41 H 4.886262 7.128788 6.269239 9.755596 6.899044 42 H 7.638088 10.050613 9.624048 13.922546 10.612538 43 H 6.513910 8.773875 8.661447 13.618660 9.866635 44 H 3.379841 5.135998 5.003896 9.876000 6.124077 45 H 2.551910 3.918833 3.530727 8.121777 4.475398 46 H 2.763980 4.793457 4.183917 8.566039 5.079270 47 H 2.689684 4.480808 4.392785 9.428154 5.578145 48 H 3.434282 5.703985 5.399764 10.234439 6.521949 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426822 1.400862 0.000000 25 C 2.414528 2.788912 2.410298 1.385654 0.000000 26 C 8.032241 9.073190 9.026366 7.917273 6.706587 27 C 8.697548 9.605094 9.358692 8.136147 7.051334 28 C 10.080342 10.988205 10.717687 9.473458 8.413025 29 C 10.841518 11.849035 11.704906 10.515442 9.373691 30 C 10.323873 11.431263 11.449933 10.355113 9.124466 31 C 8.970074 10.101219 10.181088 9.138489 7.876140 32 H 7.917216 8.365069 8.089102 7.319521 6.812179 33 H 9.096711 10.059787 10.113529 9.206229 8.149362 34 H 5.106735 6.000204 5.844636 4.726419 3.533592 35 H 6.800751 8.070074 8.397956 7.541054 6.166347 36 H 2.928521 4.248986 5.272020 5.286245 4.290058 37 H 1.085087 2.132822 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158353 3.409018 3.873519 39 H 3.873716 3.409324 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394010 2.142933 1.084233 41 H 8.249596 9.042494 8.664807 7.390224 6.406720 42 H 11.918930 12.915457 12.742524 11.532542 10.412701 43 H 11.054207 12.213805 12.315565 11.266715 10.003452 44 H 7.090848 8.248142 8.557968 7.779329 6.543239 45 H 5.418948 6.518601 6.814158 6.092897 4.902411 46 H 6.434523 7.421080 7.300056 6.144436 4.914845 47 H 6.773556 7.929205 8.084593 7.121573 5.810535 48 H 7.826558 8.928641 8.928150 7.816271 6.534869 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395957 2.380279 2.723385 2.395500 1.384939 32 H 5.626310 5.611799 6.434422 7.199640 7.211712 33 H 3.139101 3.651136 4.059757 4.058452 3.593012 34 H 3.193686 3.609097 4.993778 5.875527 5.632161 35 H 2.761126 4.038797 4.995883 5.052050 4.099010 36 H 7.294958 8.307920 9.595262 10.023949 9.208583 37 H 8.336519 9.142935 10.512575 11.159990 10.517926 38 H 10.052518 10.629915 12.015174 12.846567 12.382699 39 H 8.139609 8.173580 9.456794 10.591377 10.572990 40 H 5.885302 6.113578 7.452942 8.462796 8.305594 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411441 3.870182 3.380227 2.164331 1.084430 44 H 2.738362 3.986807 4.924684 4.980568 4.046574 45 H 3.459716 4.486824 5.711446 6.134234 5.429872 46 H 3.321292 3.651947 4.734081 5.439960 5.222888 47 H 4.004648 4.723698 5.636633 5.958200 5.404406 48 H 2.663040 3.187351 3.924803 4.234176 3.847354 31 32 33 34 35 31 C 0.000000 32 H 6.474737 0.000000 33 H 3.096644 4.161173 0.000000 34 H 4.431782 5.006259 4.955059 0.000000 35 H 2.827929 7.117711 4.774111 3.479571 0.000000 36 H 7.848878 8.734541 8.544516 5.221369 5.204331 37 H 9.140927 8.379614 9.278422 5.636648 6.814501 38 H 11.036702 9.124233 10.903817 7.024762 8.939320 39 H 9.433600 7.367285 9.477113 5.013451 8.079081 40 H 7.116500 6.442507 7.555984 2.745175 5.623868 41 H 3.368759 5.269157 4.209915 3.169421 4.519594 42 H 3.389588 7.981361 4.825466 6.929591 6.059130 43 H 2.135596 8.002028 4.102813 6.553202 4.570974 44 H 2.802976 5.152989 2.684236 3.639716 2.561260 45 H 4.102921 4.594126 3.789910 2.552693 3.023437 46 H 4.246934 7.399131 6.235512 2.645292 3.062039 47 H 4.425975 8.583116 6.822671 3.878724 2.513591 48 H 3.064514 7.871961 5.722040 3.742022 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306246 0.000000 38 H 4.708679 2.457353 0.000000 39 H 6.300844 4.958543 4.304358 0.000000 40 H 4.762377 4.299319 4.957738 2.473262 0.000000 41 H 8.205808 8.805896 10.089062 7.325674 5.423858 42 H 11.086978 12.243170 13.918257 11.567075 9.481694 43 H 9.720080 11.164942 13.133945 11.536926 9.226439 44 H 6.026932 7.105288 9.057708 8.292734 6.097808 45 H 4.824241 5.524297 7.339402 6.662779 4.587174 46 H 5.804911 6.869985 8.446141 6.371971 4.036488 47 H 5.371503 6.958577 8.857950 7.541250 5.154875 48 H 6.700666 8.106391 9.918055 8.081847 5.697026 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953018 2.522813 0.000000 44 H 4.472757 5.980394 4.525142 0.000000 45 H 4.562841 7.193157 6.080593 1.772827 0.000000 46 H 3.490853 6.395500 6.058335 4.762405 4.401566 47 H 4.892013 6.872576 5.984581 4.908074 4.821360 48 H 3.550091 5.131429 4.545190 4.413757 4.734835 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305668 0.0724291 0.0656209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9871458189 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 380. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3250 380. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3310. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2790 367. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 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 -0.000000032 0.000000111 -0.000000264 2 9 0.000000244 0.000000688 0.000000429 3 9 0.000000120 0.000000837 0.000000174 4 8 -0.000000019 0.000000132 0.000000111 5 7 0.000000520 0.000000033 0.000000432 6 7 0.000000035 -0.000000223 0.000000421 7 7 0.000000371 -0.000000021 0.000000726 8 7 -0.000000088 -0.000000152 -0.000000076 9 7 -0.000000381 -0.000001536 -0.000000734 10 6 0.000000324 -0.000000269 0.000000725 11 6 0.000000193 0.000000117 0.000000680 12 6 0.000000000 0.000000185 0.000000419 13 6 0.000000005 0.000000126 0.000000071 14 6 -0.000000010 0.000000442 -0.000000054 15 6 -0.000000082 0.000000504 -0.000000310 16 6 -0.000000105 0.000000118 -0.000000091 17 6 -0.000000077 -0.000000352 -0.000000142 18 6 -0.000000046 -0.000000267 -0.000000498 19 6 -0.000000447 -0.000001256 -0.000000743 20 6 -0.000000182 -0.000000605 -0.000000414 21 6 -0.000000206 -0.000000831 -0.000000347 22 6 -0.000000359 -0.000001039 -0.000000477 23 6 -0.000000234 -0.000001094 -0.000000662 24 6 -0.000000250 -0.000000836 -0.000000523 25 6 -0.000000295 -0.000000561 -0.000000472 26 6 0.000000061 0.000000556 0.000000229 27 6 0.000000059 0.000000606 0.000000165 28 6 0.000000201 0.000000785 0.000000248 29 6 0.000000171 0.000001018 0.000000367 30 6 0.000000227 0.000000984 0.000000402 31 6 0.000000248 0.000000672 0.000000426 32 1 0.000000312 -0.000000433 0.000000660 33 1 0.000000398 0.000000283 0.000000773 34 1 -0.000000028 0.000000009 -0.000000199 35 1 0.000000035 0.000000436 0.000000069 36 1 -0.000000200 -0.000000372 -0.000000290 37 1 -0.000000206 -0.000000841 -0.000000335 38 1 -0.000000303 -0.000001250 -0.000000515 39 1 -0.000000333 -0.000000813 -0.000000659 40 1 -0.000000217 -0.000000397 -0.000000443 41 1 0.000000046 0.000000418 0.000000018 42 1 0.000000240 0.000001192 0.000000419 43 1 0.000000302 0.000001109 0.000000532 44 1 0.000000224 0.000000225 0.000000493 45 1 0.000000175 -0.000000119 0.000000234 46 1 -0.000000176 0.000000394 -0.000000382 47 1 -0.000000158 0.000000573 -0.000000385 48 1 -0.000000076 0.000000715 -0.000000206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001536 RMS 0.000000481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000120 RMS 0.000000038 Search for a local minimum. Step number 245 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 245 DE= -5.37D-11 DEPred=-1.65D-11 R= 3.26D+00 Trust test= 3.26D+00 RLast= 8.75D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00208 0.00314 0.00342 0.00420 0.00693 Eigenvalues --- 0.00849 0.00956 0.01331 0.01483 0.01655 Eigenvalues --- 0.01805 0.01915 0.02037 0.02072 0.02078 Eigenvalues --- 0.02139 0.02150 0.02169 0.02184 0.02194 Eigenvalues --- 0.02203 0.02211 0.02219 0.02236 0.02242 Eigenvalues --- 0.02261 0.02269 0.02286 0.02295 0.02405 Eigenvalues --- 0.02449 0.02500 0.03199 0.04546 0.04780 Eigenvalues --- 0.04888 0.05064 0.05448 0.05546 0.05598 Eigenvalues --- 0.05845 0.05929 0.06537 0.06701 0.07449 Eigenvalues --- 0.07472 0.08510 0.08659 0.09840 0.12720 Eigenvalues --- 0.14921 0.15364 0.15819 0.15903 0.15961 Eigenvalues --- 0.15993 0.16001 0.16002 0.16010 0.16019 Eigenvalues --- 0.16028 0.16098 0.16137 0.16943 0.18126 Eigenvalues --- 0.19091 0.19489 0.20764 0.21668 0.22109 Eigenvalues --- 0.22191 0.22859 0.23070 0.23505 0.23795 Eigenvalues --- 0.24234 0.24562 0.24804 0.24900 0.25010 Eigenvalues --- 0.25114 0.25378 0.25755 0.26233 0.26706 Eigenvalues --- 0.27493 0.28591 0.29548 0.29970 0.30756 Eigenvalues --- 0.32719 0.33564 0.34462 0.34500 0.34552 Eigenvalues --- 0.34685 0.34731 0.34786 0.35066 0.35349 Eigenvalues --- 0.35419 0.35446 0.35482 0.35496 0.35556 Eigenvalues --- 0.35679 0.35915 0.35996 0.36440 0.37006 Eigenvalues --- 0.39749 0.40964 0.41539 0.42242 0.42531 Eigenvalues --- 0.42975 0.44035 0.45490 0.45689 0.46795 Eigenvalues --- 0.46915 0.46964 0.47452 0.47718 0.47839 Eigenvalues --- 0.48076 0.48761 0.49269 0.51544 0.51823 Eigenvalues --- 0.52971 0.54203 0.54352 0.56791 0.59576 Eigenvalues --- 0.62415 0.68012 1.26607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 245 244 243 242 241 240 239 238 237 236 RFO step: Lambda=-2.77612899D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08477194D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001978 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 -0.00000 0.00000 -0.00000 -0.00000 3.27903 R2 3.23777 0.00000 0.00000 0.00000 0.00000 3.23777 R3 2.55707 -0.00000 0.00000 -0.00000 -0.00000 2.55707 R4 2.53667 0.00000 0.00000 -0.00000 -0.00000 2.53667 R5 2.64916 -0.00000 0.00000 0.00000 0.00000 2.64916 R6 1.84578 -0.00000 0.00000 -0.00000 -0.00000 1.84578 R7 2.54818 -0.00000 0.00000 -0.00000 -0.00000 2.54818 R8 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R9 2.72919 0.00000 0.00000 0.00000 0.00000 2.72919 R10 2.49586 0.00000 0.00000 0.00000 0.00000 2.49586 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49618 0.00000 0.00000 0.00000 0.00000 2.49618 R13 2.46433 0.00000 0.00000 0.00000 0.00000 2.46433 R14 2.60306 -0.00000 0.00000 -0.00000 -0.00000 2.60306 R15 2.19649 0.00000 0.00000 0.00000 0.00000 2.19649 R16 2.04433 0.00000 0.00000 0.00000 0.00000 2.04433 R17 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R18 2.93360 0.00000 0.00000 0.00000 0.00000 2.93361 R19 2.06229 -0.00000 0.00000 -0.00000 -0.00000 2.06229 R20 2.06255 -0.00000 0.00000 -0.00000 -0.00000 2.06255 R21 2.95554 -0.00000 0.00000 -0.00000 -0.00000 2.95554 R22 2.87914 -0.00000 0.00000 -0.00000 -0.00000 2.87914 R23 2.89676 0.00000 0.00000 0.00000 0.00000 2.89676 R24 2.84058 -0.00000 0.00000 0.00000 0.00000 2.84058 R25 2.06661 -0.00000 0.00000 0.00000 0.00000 2.06661 R26 2.06442 -0.00000 0.00000 0.00000 0.00000 2.06442 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06500 -0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59094 0.00000 0.00000 0.00000 0.00000 2.59095 R30 2.04201 0.00000 0.00000 -0.00000 -0.00000 2.04201 R31 2.77577 0.00000 0.00000 0.00000 0.00000 2.77577 R32 2.70034 -0.00000 0.00000 -0.00000 -0.00000 2.70034 R33 2.64985 0.00000 0.00000 0.00000 0.00000 2.64985 R34 2.64868 -0.00000 0.00000 -0.00000 -0.00000 2.64868 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05052 0.00000 0.00000 -0.00000 -0.00000 2.05052 R37 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R38 2.04967 0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64725 -0.00000 0.00000 -0.00000 -0.00000 2.64725 R40 2.61851 0.00000 0.00000 0.00000 0.00000 2.61851 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 2.63625 -0.00000 0.00000 0.00000 0.00000 2.63625 R44 2.63798 -0.00000 0.00000 -0.00000 -0.00000 2.63798 R45 2.61936 -0.00000 0.00000 -0.00000 -0.00000 2.61936 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61876 0.00000 0.00000 0.00000 0.00000 2.61876 R48 2.62818 -0.00000 0.00000 -0.00000 -0.00000 2.62818 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61715 0.00000 0.00000 0.00000 0.00000 2.61715 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56465 -0.00000 0.00000 -0.00000 -0.00000 1.56465 A2 1.85758 0.00000 0.00000 -0.00000 -0.00000 1.85758 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.11036 -0.00000 0.00000 -0.00000 -0.00000 2.11036 A5 2.25826 0.00000 0.00000 0.00000 0.00000 2.25826 A6 1.78747 0.00000 0.00000 0.00000 0.00000 1.78747 A7 1.78454 -0.00000 0.00000 0.00000 0.00000 1.78454 A8 1.96018 -0.00000 0.00000 0.00000 0.00000 1.96018 A9 2.01053 -0.00000 0.00000 -0.00000 -0.00000 2.01053 A10 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A11 2.15121 0.00000 0.00000 0.00000 0.00000 2.15121 A12 1.92827 -0.00000 0.00000 -0.00000 -0.00000 1.92827 A13 2.14580 0.00000 0.00000 0.00000 0.00000 2.14580 A14 2.20906 0.00000 0.00000 0.00000 0.00000 2.20906 A15 1.96613 -0.00000 0.00000 -0.00000 -0.00000 1.96613 A16 1.90001 0.00000 0.00000 0.00000 0.00000 1.90001 A17 1.85811 0.00000 0.00000 -0.00000 -0.00000 1.85811 A18 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A19 1.91261 0.00000 0.00000 -0.00000 -0.00000 1.91261 A20 1.89580 0.00000 0.00000 0.00000 0.00000 1.89580 A21 1.91772 -0.00000 0.00000 -0.00000 -0.00000 1.91772 A22 1.92664 -0.00000 0.00000 0.00000 0.00000 1.92664 A23 1.87161 0.00000 0.00000 0.00000 0.00000 1.87161 A24 1.90814 0.00000 0.00000 0.00000 0.00000 1.90814 A25 1.91361 -0.00000 0.00000 0.00000 0.00000 1.91361 A26 1.92589 -0.00000 0.00000 -0.00000 -0.00000 1.92589 A27 1.94557 -0.00000 0.00000 0.00000 0.00000 1.94557 A28 1.92735 0.00000 0.00000 0.00000 0.00000 1.92735 A29 1.88481 0.00000 0.00000 0.00000 0.00000 1.88481 A30 1.91094 -0.00000 0.00000 -0.00000 -0.00000 1.91094 A31 1.90346 -0.00000 0.00000 -0.00000 -0.00000 1.90346 A32 1.89059 -0.00000 0.00000 -0.00000 -0.00000 1.89059 A33 1.92333 0.00000 0.00000 0.00000 0.00000 1.92333 A34 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A35 1.93064 -0.00000 0.00000 0.00000 0.00000 1.93064 A36 1.89681 -0.00000 0.00000 -0.00000 -0.00000 1.89681 A37 1.89567 0.00000 0.00000 0.00000 0.00000 1.89567 A38 1.88984 0.00000 0.00000 -0.00000 -0.00000 1.88984 A39 1.98237 0.00000 0.00000 0.00000 0.00000 1.98237 A40 2.14282 -0.00000 0.00000 -0.00000 -0.00000 2.14282 A41 2.15772 0.00000 0.00000 0.00000 0.00000 2.15772 A42 1.92753 -0.00000 0.00000 -0.00000 -0.00000 1.92753 A43 2.10675 -0.00000 0.00000 -0.00000 -0.00000 2.10674 A44 2.24865 0.00000 0.00000 0.00000 0.00000 2.24865 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08828 0.00000 0.00000 0.00000 0.00000 2.08828 A47 2.20485 -0.00000 0.00000 -0.00000 -0.00000 2.20485 A48 2.11523 0.00000 0.00000 0.00000 0.00000 2.11523 A49 2.09293 -0.00000 0.00000 0.00000 0.00000 2.09293 A50 2.07503 0.00000 0.00000 -0.00000 -0.00000 2.07503 A51 2.10856 -0.00000 0.00000 0.00000 0.00000 2.10856 A52 2.09844 0.00000 0.00000 0.00000 0.00000 2.09844 A53 2.07604 0.00000 0.00000 -0.00000 -0.00000 2.07604 A54 2.09029 -0.00000 0.00000 0.00000 0.00000 2.09029 A55 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A56 2.09297 0.00000 0.00000 -0.00000 -0.00000 2.09297 A57 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09377 A58 2.09562 0.00000 0.00000 0.00000 0.00000 2.09562 A59 2.09378 0.00000 0.00000 -0.00000 -0.00000 2.09378 A60 2.09023 -0.00000 0.00000 -0.00000 -0.00000 2.09023 A61 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A62 2.09994 -0.00000 0.00000 -0.00000 -0.00000 2.09994 A63 2.10844 0.00000 0.00000 0.00000 0.00000 2.10844 A64 2.08255 -0.00000 0.00000 0.00000 0.00000 2.08255 A65 2.09216 -0.00000 0.00000 -0.00000 -0.00000 2.09216 A66 2.09985 0.00000 0.00000 0.00000 0.00000 2.09985 A67 2.14042 -0.00000 0.00000 -0.00000 -0.00000 2.14042 A68 2.04281 0.00000 0.00000 0.00000 0.00000 2.04281 A69 2.09460 0.00000 0.00000 0.00000 0.00000 2.09460 A70 2.08652 0.00000 0.00000 0.00000 0.00000 2.08652 A71 2.10207 -0.00000 0.00000 -0.00000 -0.00000 2.10207 A72 2.07032 0.00000 0.00000 -0.00000 -0.00000 2.07032 A73 2.07625 0.00000 0.00000 0.00000 0.00000 2.07626 A74 2.13661 -0.00000 0.00000 -0.00000 -0.00000 2.13661 A75 2.06268 -0.00000 0.00000 0.00000 0.00000 2.06268 A76 2.10028 0.00000 0.00000 0.00000 0.00000 2.10028 A77 2.12022 -0.00000 0.00000 -0.00000 -0.00000 2.12022 A78 2.08244 -0.00000 0.00000 -0.00000 -0.00000 2.08244 A79 2.11981 -0.00000 0.00000 -0.00000 -0.00000 2.11981 A80 2.08094 0.00000 0.00000 0.00000 0.00000 2.08094 A81 2.08299 -0.00000 0.00000 -0.00000 -0.00000 2.08299 A82 2.05295 0.00000 0.00000 0.00000 0.00000 2.05295 A83 2.14724 0.00000 0.00000 0.00000 0.00000 2.14724 A84 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 A85 3.14243 0.00000 0.00000 0.00000 0.00000 3.14243 D1 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D2 3.11764 -0.00000 0.00000 -0.00001 -0.00001 3.11764 D3 0.00680 0.00000 0.00000 0.00000 0.00000 0.00680 D4 -3.11240 0.00000 0.00000 -0.00000 -0.00000 -3.11241 D5 1.26821 0.00000 0.00000 0.00000 0.00000 1.26821 D6 -0.83759 -0.00000 0.00000 0.00000 0.00000 -0.83759 D7 -2.93622 0.00000 0.00000 0.00000 0.00000 -2.93621 D8 0.00279 -0.00000 0.00000 -0.00000 -0.00000 0.00279 D9 3.11013 0.00000 0.00000 0.00000 0.00000 3.11014 D10 -0.00386 0.00000 0.00000 0.00000 0.00000 -0.00386 D11 -3.13549 -0.00000 0.00000 -0.00000 -0.00000 -3.13549 D12 -3.10744 -0.00000 0.00000 -0.00000 -0.00000 -3.10744 D13 0.04412 -0.00000 0.00000 -0.00000 -0.00000 0.04412 D14 -1.56805 -0.00000 0.00000 -0.00001 -0.00001 -1.56807 D15 2.56941 -0.00000 0.00000 -0.00002 -0.00002 2.56940 D16 0.52871 -0.00000 0.00000 -0.00002 -0.00002 0.52869 D17 1.53181 -0.00000 0.00000 -0.00001 -0.00001 1.53180 D18 -0.61391 -0.00000 0.00000 -0.00001 -0.00001 -0.61392 D19 -2.65462 -0.00000 0.00000 -0.00001 -0.00001 -2.65463 D20 -0.00092 -0.00000 0.00000 -0.00000 -0.00000 -0.00092 D21 3.13317 0.00000 0.00000 0.00000 0.00000 3.13317 D22 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D23 -3.13523 -0.00000 0.00000 -0.00000 -0.00000 -3.13523 D24 0.00303 -0.00000 0.00000 -0.00000 -0.00000 0.00303 D25 3.13420 0.00000 0.00000 0.00000 0.00000 3.13421 D26 -0.00791 0.00000 0.00000 0.00000 0.00000 -0.00791 D27 -3.12470 0.00000 0.00000 0.00001 0.00001 -3.12469 D28 0.01347 -0.00000 0.00000 -0.00000 -0.00000 0.01347 D29 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0.00000 0.00000 0.01441 D103 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D104 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D105 -0.01260 0.00000 0.00000 0.00000 0.00000 -0.01260 D106 3.12606 0.00000 0.00000 0.00000 0.00000 3.12606 D107 -3.13848 0.00000 0.00000 -0.00000 -0.00000 -3.13848 D108 0.00019 0.00000 0.00000 -0.00000 -0.00000 0.00019 D109 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D110 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D111 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D112 -3.14090 -0.00000 0.00000 -0.00000 -0.00000 -3.14090 D113 -3.14117 -0.00000 0.00000 -0.00000 -0.00000 -3.14117 D114 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D115 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D116 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D117 0.00007 -0.00000 0.00000 -0.00000 -0.00000 0.00007 D118 -3.14079 -0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D120 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D121 3.13842 -0.00000 0.00000 0.00000 0.00000 3.13842 D122 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D123 -0.00389 -0.00000 0.00000 0.00000 0.00000 -0.00389 D124 3.14058 -0.00000 0.00000 -0.00000 -0.00000 3.14058 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 0.000020 0.000004 NO Predicted change in Energy=-9.533485D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963929 7.975236 6.692539 2 9 0 -2.001262 10.812195 2.800646 3 9 0 2.380788 9.369809 -0.041611 4 8 0 1.081695 8.427957 4.472778 5 7 0 1.113062 11.199952 5.092889 6 7 0 2.115474 10.928006 5.952831 7 7 0 2.702495 12.609291 4.559574 8 7 0 -0.488441 7.381190 6.490049 9 7 0 3.763519 4.213863 11.973991 10 6 0 3.041953 11.797874 5.593179 11 6 0 1.480431 12.199213 4.271079 12 6 0 -0.110828 10.433500 5.113687 13 6 0 -0.055747 9.193711 4.181044 14 6 0 -1.351871 8.340595 4.376922 15 6 0 -1.362351 7.116077 3.454841 16 6 0 -1.474213 7.892842 5.806631 17 6 0 -2.183560 7.277739 8.049044 18 6 0 -0.863939 7.032998 7.768804 19 6 0 2.979739 4.694530 11.262892 20 6 0 0.123598 6.439555 8.679949 21 6 0 -0.114774 6.363649 10.059695 22 6 0 0.815692 5.790159 10.909669 23 6 0 2.015252 5.284742 10.389202 24 6 0 2.268878 5.362434 9.013683 25 6 0 1.328765 5.935266 8.172202 26 6 0 0.065414 9.648017 2.731832 27 6 0 1.181926 9.294128 1.974003 28 6 0 1.294465 9.726221 0.661786 29 6 0 0.328216 10.510800 0.052514 30 6 0 -0.790363 10.871020 0.796338 31 6 0 -0.900857 10.438656 2.107409 32 1 0 3.995474 11.851804 6.101319 33 1 0 0.834197 12.593226 3.499015 34 1 0 0.907117 7.988422 5.327388 35 1 0 -2.211777 8.973383 4.140055 36 1 0 -2.733603 7.070143 8.955699 37 1 0 -1.028479 6.771451 10.479521 38 1 0 0.624278 5.738269 11.976021 39 1 0 3.197559 4.971625 8.611800 40 1 0 1.519908 5.989498 7.106330 41 1 0 1.956952 8.682329 2.418510 42 1 0 0.450733 10.829925 -0.976326 43 1 0 -1.578965 11.482782 0.372261 44 1 0 -0.940221 11.085499 4.834443 45 1 0 -0.254944 10.108841 6.145722 46 1 0 -0.479322 6.499205 3.636943 47 1 0 -2.254901 6.511470 3.634827 48 1 0 -1.362591 7.423914 2.406346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911404 0.000000 3 F 8.709742 5.418604 0.000000 4 O 4.636741 4.240900 4.791079 0.000000 5 N 5.438706 3.886353 5.596395 2.840683 0.000000 6 N 5.921685 5.186250 6.199331 3.083748 1.348438 7 N 7.624458 5.333733 5.636368 4.485319 2.190196 8 N 2.553808 5.260429 7.406056 2.762323 4.370333 9 N 9.343459 12.685462 13.148020 9.012157 10.157752 10 C 7.203594 5.848403 6.171183 4.056385 2.080486 11 C 6.592252 4.025938 5.235978 3.797637 1.344936 12 C 4.083628 3.011197 5.823804 2.419728 1.444226 13 C 4.031105 2.882710 4.878374 1.401878 2.494510 14 C 2.845048 3.002527 5.874986 2.437019 3.842451 15 C 3.712936 3.807555 5.596032 2.954756 5.048654 16 C 1.735187 4.223310 7.158520 2.932265 4.259155 17 C 1.713355 6.330189 9.522013 4.977406 5.915262 18 C 2.540889 6.344953 8.774482 4.073720 5.332219 19 C 8.184030 11.569174 12.247807 7.977888 9.158272 20 C 3.980067 7.628971 9.473484 4.750998 6.042137 21 C 4.696024 8.720217 10.830568 6.075076 7.040353 22 C 6.069949 9.945468 11.627294 6.961488 7.949165 23 C 6.759906 10.211332 11.208178 6.764274 7.990907 24 C 6.292592 9.302463 9.903026 5.605948 7.126370 25 C 4.977761 7.982927 8.964908 4.467694 6.102919 26 C 5.259497 2.373014 3.623582 2.356324 3.013413 27 C 6.418112 3.622230 2.346423 2.646540 3.655729 28 C 7.587479 4.076257 1.342347 4.031676 4.673271 29 C 7.833085 3.615181 2.350270 4.944157 5.147454 30 C 6.919186 2.342432 3.607214 4.794723 4.710794 31 C 5.598939 1.353145 4.065700 3.683530 3.680833 32 H 7.988154 6.923587 6.819318 4.781734 3.122521 33 H 6.778656 3.420470 5.031739 4.284733 2.135278 34 H 4.104730 4.776692 5.736383 0.976743 3.226659 35 H 2.842042 2.284636 6.223756 3.354870 4.113399 36 H 2.448293 7.240439 10.601748 6.041253 6.839112 37 H 4.419989 8.731497 11.360845 6.578587 7.294767 38 H 6.767159 10.808593 12.676628 7.983878 8.800364 39 H 7.118228 9.742151 9.741287 5.792635 7.451169 40 H 4.921298 7.361790 7.953658 3.615758 5.600741 41 H 6.556094 4.511077 2.589298 2.247398 3.768670 42 H 8.866828 4.503122 2.594368 5.988346 6.116450 43 H 7.359817 2.554423 4.507282 5.764140 5.441630 44 H 4.149897 2.310158 6.143989 3.358791 2.072647 45 H 3.491400 3.838471 6.765822 2.722264 2.042161 46 H 4.205782 4.649471 5.472875 2.618296 5.172281 47 H 3.463370 4.388215 6.570839 3.938014 5.954073 48 H 4.608653 3.470421 4.877694 3.354516 5.254031 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432706 6.421982 0.000000 9 N 9.167887 11.250892 7.627893 0.000000 10 C 1.320751 1.357191 5.724959 9.937437 0.000000 11 C 2.201712 1.320922 5.658059 11.327540 2.085035 12 C 2.430045 3.599430 3.369505 10.037840 3.468639 13 C 3.295635 4.406515 2.967147 10.005783 4.286203 14 C 4.604418 5.890078 2.476140 10.045525 5.721691 15 C 5.732890 6.922342 3.169620 10.357283 6.774187 16 C 4.703132 6.422222 1.304069 8.888479 5.974161 17 C 6.016665 8.029656 2.305341 7.756307 7.332727 18 C 5.229317 7.356198 1.377481 6.858899 6.534017 19 C 8.234071 10.375682 6.482781 1.162331 9.088840 20 C 5.617022 7.854542 2.461083 5.390125 6.837874 21 C 6.532511 8.786147 3.730602 4.829831 7.710090 22 C 7.256525 9.507066 4.874955 3.508159 8.325500 23 C 7.178988 9.386473 5.085958 2.591288 8.153333 24 C 6.353577 8.517279 4.248165 3.509500 7.328873 25 C 5.520143 7.712382 2.867503 4.831652 6.629974 26 C 4.026903 4.366232 4.423737 11.341230 4.654995 27 C 4.401379 4.470751 5.181131 11.509712 4.777749 28 C 5.487576 5.048504 6.530433 12.823739 5.627086 29 C 6.179165 5.509488 7.204390 13.913099 6.302372 30 C 5.919169 5.420664 6.684939 13.783886 6.209299 31 C 4.911719 4.869180 5.359638 12.563992 5.435422 32 H 2.099964 2.150013 6.343736 9.637439 1.081812 33 H 3.230455 2.148390 6.153127 12.272729 3.145201 34 H 3.239207 5.016508 1.915226 8.159881 4.374940 35 H 5.082500 6.127470 3.320759 10.942018 6.139299 36 H 6.885773 8.919598 3.349169 7.712394 8.186270 37 H 6.903066 9.112975 4.071770 5.633643 8.106151 38 H 8.089243 10.321512 5.833800 3.489793 9.127137 39 H 6.612073 8.660229 4.888192 3.492684 7.465519 40 H 5.106283 7.190698 2.519935 5.646308 6.192211 41 H 4.190420 4.534426 4.924463 10.702247 4.578469 42 H 7.127004 6.235605 8.277836 14.915011 7.128095 43 H 6.715610 6.093728 7.445780 14.696240 6.979266 44 H 3.257740 3.958141 4.082529 10.968942 4.115929 45 H 2.515377 4.185040 2.759197 9.212358 3.745352 46 H 5.631215 6.950422 2.986334 9.629686 6.655985 47 H 6.631675 7.912924 3.468297 10.537648 7.735495 48 H 6.078911 6.931772 4.176433 11.319067 6.977639 11 12 13 14 15 11 C 0.000000 12 C 2.521871 0.000000 13 C 3.376536 1.552397 0.000000 14 C 4.787700 2.542295 1.564006 0.000000 15 C 5.880980 3.914509 2.559521 1.532902 0.000000 16 C 5.443590 2.965457 2.519293 1.503169 2.479273 17 C 7.205467 4.782402 4.812480 3.912269 4.669820 18 C 6.664828 4.379525 4.265428 3.667799 4.343455 19 C 10.365985 8.961033 8.922408 8.914775 9.256527 20 C 7.379213 5.359550 5.278037 4.930212 5.474256 21 C 8.372966 6.405209 6.524666 6.142689 6.763630 22 C 9.251418 7.484148 7.590650 7.340288 7.878857 23 C 9.248101 7.672092 7.623011 7.538120 7.927632 24 C 8.357959 6.825590 6.590672 6.593846 6.867446 25 C 7.380976 5.626816 5.335136 5.232166 5.557870 26 C 3.298508 2.514215 1.523577 2.534634 2.995325 27 C 3.715533 3.581480 2.532380 3.619858 3.661985 28 C 4.379186 4.721707 3.806811 4.767105 4.655392 29 C 4.687710 5.080768 4.350507 5.121815 5.094898 30 C 4.358260 4.392345 3.848281 4.420286 4.636206 31 C 3.667637 3.108356 2.562043 3.123454 3.614981 32 H 3.129842 4.455190 5.212034 6.625423 7.624778 33 H 1.081178 2.857386 3.579646 4.861531 5.901351 34 H 4.378954 2.657121 1.921960 2.475972 3.068860 35 H 4.904645 2.737496 2.167646 1.093602 2.154212 36 H 8.124722 5.740398 5.871778 4.948578 5.669381 37 H 8.619744 6.560858 6.817944 6.309398 7.041049 38 H 10.091726 8.347287 8.553606 8.271853 8.857514 39 H 8.603977 7.281092 6.931205 7.069756 7.210109 40 H 6.826476 5.136057 4.615947 4.606998 4.786436 41 H 4.003443 3.821818 2.723783 3.860113 3.813778 42 H 5.520007 6.128683 5.434352 6.172796 6.059305 43 H 5.007391 5.073218 4.697539 5.095314 5.349518 44 H 2.723471 1.091316 2.188170 2.813055 4.223483 45 H 3.300828 1.091452 2.176489 2.731043 4.174186 46 H 6.060763 4.218441 2.781335 2.167862 1.092443 47 H 6.834321 4.708121 3.511275 2.170683 1.092973 48 H 5.862038 4.237242 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735482 6.607681 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719646 3.026244 2.501491 3.716134 1.402242 22 C 5.975445 4.403587 3.772379 2.451177 2.423296 23 C 6.322857 5.203691 4.267626 1.428957 2.798839 24 C 5.540657 4.941975 3.762320 2.451604 2.423591 25 C 4.157489 3.762157 2.485095 3.717191 1.401621 26 C 3.860761 6.240900 5.750922 10.286365 6.758528 27 C 4.869057 7.231766 6.548129 10.520071 7.364669 28 C 6.123421 8.524277 7.900751 11.855020 8.744371 29 C 6.573607 8.983663 8.547366 12.904733 9.541988 30 C 5.868580 8.213064 7.959341 12.724443 9.089803 31 C 4.527047 6.851259 6.606911 11.483766 7.761481 32 H 6.758528 7.930710 7.043812 8.882574 7.136749 33 H 5.722539 7.619975 7.213245 11.281424 8.075561 34 H 2.430955 4.179087 3.163857 7.097584 3.775255 35 H 2.118737 4.261010 4.330079 9.797716 5.699552 36 H 3.489918 1.080586 2.214891 6.603708 2.938924 37 H 4.826189 2.738204 2.728272 4.581820 2.162382 38 H 6.863470 5.067057 4.646696 2.673227 3.406842 39 H 6.182875 5.881436 4.632026 2.674419 3.407154 40 H 3.778452 4.032859 2.685237 4.591847 2.151397 41 H 4.886261 7.128789 6.269240 9.755600 6.899046 42 H 7.638087 10.050613 9.624049 13.922550 10.612540 43 H 6.513910 8.773877 8.661449 13.618664 9.866638 44 H 3.379845 5.136009 5.003904 9.876007 6.124085 45 H 2.551912 3.918844 3.530734 8.121784 4.475406 46 H 2.763979 4.793451 4.183915 8.566040 5.079269 47 H 2.689683 4.480800 4.392782 9.428154 5.578143 48 H 3.434282 5.703981 5.399762 10.234441 6.521949 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426821 1.400862 0.000000 25 C 2.414528 2.788911 2.410298 1.385655 0.000000 26 C 8.032254 9.073202 9.026369 7.917267 6.706579 27 C 8.697560 9.605106 9.358695 8.136140 7.051325 28 C 10.080353 10.988217 10.717690 9.473452 8.413017 29 C 10.841530 11.849046 11.704909 10.515435 9.373683 30 C 10.323885 11.431274 11.449936 10.355107 9.124459 31 C 8.970087 10.101230 10.181091 9.138483 7.876132 32 H 7.917242 8.365093 8.089099 7.319489 6.812145 33 H 9.096741 10.059814 10.113531 9.206205 8.149338 34 H 5.106748 6.000215 5.844640 4.726412 3.533582 35 H 6.800755 8.070078 8.397958 7.541052 6.166344 36 H 2.928516 4.248982 5.272022 5.286251 4.290064 37 H 1.085087 2.132821 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158354 3.409018 3.873519 39 H 3.873716 3.409324 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394009 2.142933 1.084233 41 H 8.249608 9.042506 8.664810 7.390217 6.406711 42 H 11.918942 12.915468 12.742527 11.532536 10.412694 43 H 11.054219 12.213817 12.315568 11.266709 10.003445 44 H 7.090873 8.248165 8.557976 7.779320 6.543228 45 H 5.418976 6.518625 6.814165 6.092886 4.902396 46 H 6.434517 7.421075 7.300056 6.144443 4.914853 47 H 6.773545 7.929196 8.084593 7.121583 5.810545 48 H 7.826555 8.928638 8.928151 7.816276 6.534873 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395956 2.380279 2.723385 2.395500 1.384939 32 H 5.626321 5.611817 6.434443 7.199660 7.211726 33 H 3.139085 3.651113 4.059733 4.058434 3.593001 34 H 3.193686 3.609097 4.993778 5.875526 5.632160 35 H 2.761126 4.038796 4.995883 5.052050 4.099010 36 H 7.294960 8.307921 9.595262 10.023949 9.208584 37 H 8.336541 9.142955 10.512595 11.160010 10.517947 38 H 10.052536 10.629932 12.015191 12.846584 12.382716 39 H 8.139594 8.173565 9.456779 10.591363 10.572977 40 H 5.885282 6.113558 7.452923 8.462778 8.305577 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411440 3.870182 3.380227 2.164331 1.084429 44 H 2.738362 3.986808 4.924685 4.980568 4.046573 45 H 3.459715 4.486824 5.711446 6.134234 5.429871 46 H 3.321292 3.651946 4.734079 5.439958 5.222887 47 H 4.004646 4.723696 5.636630 5.958197 5.404403 48 H 2.663039 3.187348 3.924800 4.234173 3.847351 31 32 33 34 35 31 C 0.000000 32 H 6.474747 0.000000 33 H 3.096635 4.161173 0.000000 34 H 4.431781 5.006260 4.955046 0.000000 35 H 2.827930 7.117712 4.774112 3.479570 0.000000 36 H 7.848880 8.734543 8.544533 5.221371 5.204330 37 H 9.140949 8.379662 9.278474 5.636668 6.814509 38 H 11.036719 9.124275 10.903858 7.024778 8.939325 39 H 9.433586 7.367228 9.477070 5.013437 8.079077 40 H 7.116482 6.442445 7.555934 2.745149 5.623863 41 H 3.368759 5.269176 4.209891 3.169422 4.519594 42 H 3.389588 7.981383 4.825448 6.929591 6.059130 43 H 2.135596 8.002041 4.102808 6.553201 4.570974 44 H 2.802975 5.152988 2.684245 3.639717 2.561261 45 H 4.102920 4.594121 3.789914 2.552692 3.023435 46 H 4.246933 7.399139 6.235499 2.645294 3.062039 47 H 4.425973 8.583119 6.822663 3.878725 2.513590 48 H 3.064512 7.871969 5.722027 3.742023 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306231 0.000000 38 H 4.708673 2.457352 0.000000 39 H 6.300851 4.958543 4.304358 0.000000 40 H 4.762386 4.299319 4.957738 2.473261 0.000000 41 H 8.205808 8.805916 10.089080 7.325659 5.423837 42 H 11.086977 12.243190 13.918274 11.567061 9.481677 43 H 9.720081 11.164963 13.133962 11.536913 9.226423 44 H 6.026943 7.105329 9.057740 8.292714 6.097781 45 H 4.824252 5.524341 7.339436 6.662756 4.587141 46 H 5.804905 6.869976 8.446134 6.371982 4.036504 47 H 5.371494 6.958558 8.857935 7.541266 5.154897 48 H 6.700661 8.106387 9.918051 8.081853 5.697034 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953017 2.522812 0.000000 44 H 4.472758 5.980393 4.525141 0.000000 45 H 4.562842 7.193157 6.080592 1.772827 0.000000 46 H 3.490851 6.395498 6.058334 4.762407 4.401567 47 H 4.892010 6.872572 5.984578 4.908075 4.821359 48 H 3.550088 5.131425 4.545188 4.413758 4.734834 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305668 0.0724291 0.0656209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9869546501 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= -0.000023 -0.000004 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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2584. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 3189 2723. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2584. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2961 904. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 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 -0.000000035 0.000000006 -0.000000018 2 9 0.000000194 0.000000699 0.000000399 3 9 0.000000103 0.000000860 0.000000180 4 8 0.000000036 0.000000130 -0.000000134 5 7 0.000000006 -0.000000002 0.000000514 6 7 0.000000332 -0.000000300 0.000000528 7 7 0.000000310 -0.000000075 0.000000840 8 7 -0.000000041 -0.000000146 -0.000000281 9 7 -0.000000475 -0.000001470 -0.000000831 10 6 0.000000273 -0.000000195 0.000000518 11 6 0.000000474 0.000000157 0.000000708 12 6 0.000000257 0.000000038 0.000000299 13 6 0.000000110 0.000000365 0.000000157 14 6 0.000000023 0.000000275 -0.000000064 15 6 -0.000000122 0.000000524 -0.000000247 16 6 -0.000000144 0.000000106 -0.000000187 17 6 -0.000000125 -0.000000213 -0.000000349 18 6 -0.000000264 -0.000000368 -0.000000071 19 6 -0.000000119 -0.000001466 -0.000000468 20 6 -0.000000215 -0.000000561 -0.000000382 21 6 -0.000000242 -0.000000788 -0.000000507 22 6 -0.000000361 -0.000000995 -0.000000484 23 6 -0.000000432 -0.000001004 -0.000000601 24 6 -0.000000318 -0.000000817 -0.000000758 25 6 -0.000000272 -0.000000586 -0.000000475 26 6 0.000000148 0.000000511 0.000000210 27 6 0.000000142 0.000000551 0.000000120 28 6 0.000000092 0.000000836 0.000000210 29 6 0.000000246 0.000000996 0.000000384 30 6 0.000000260 0.000000949 0.000000429 31 6 0.000000125 0.000000788 0.000000280 32 1 0.000000255 -0.000000442 0.000000640 33 1 0.000000339 0.000000343 0.000000765 34 1 -0.000000070 -0.000000068 0.000000015 35 1 0.000000049 0.000000488 0.000000063 36 1 -0.000000108 -0.000000390 -0.000000320 37 1 -0.000000157 -0.000000800 -0.000000333 38 1 -0.000000261 -0.000001228 -0.000000486 39 1 -0.000000302 -0.000000871 -0.000000623 40 1 -0.000000234 -0.000000431 -0.000000474 41 1 0.000000032 0.000000430 0.000000063 42 1 0.000000251 0.000001185 0.000000445 43 1 0.000000288 0.000001110 0.000000542 44 1 0.000000218 0.000000233 0.000000448 45 1 0.000000107 -0.000000062 0.000000341 46 1 -0.000000144 0.000000419 -0.000000382 47 1 -0.000000161 0.000000556 -0.000000399 48 1 -0.000000066 0.000000721 -0.000000226 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001470 RMS 0.000000482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000288 RMS 0.000000046 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= 5.14D-11 DEPred=-9.53D-12 R=-5.39D+00 Trust test=-5.39D+00 RLast= 6.58D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00208 0.00314 0.00342 0.00420 0.00693 Eigenvalues --- 0.00849 0.00956 0.01331 0.01483 0.01655 Eigenvalues --- 0.01805 0.01915 0.02037 0.02072 0.02078 Eigenvalues --- 0.02139 0.02150 0.02169 0.02184 0.02194 Eigenvalues --- 0.02203 0.02211 0.02219 0.02236 0.02242 Eigenvalues --- 0.02261 0.02269 0.02286 0.02295 0.02405 Eigenvalues --- 0.02449 0.02500 0.03199 0.04546 0.04780 Eigenvalues --- 0.04888 0.05064 0.05448 0.05546 0.05598 Eigenvalues --- 0.05845 0.05929 0.06537 0.06701 0.07449 Eigenvalues --- 0.07472 0.08510 0.08659 0.09840 0.12720 Eigenvalues --- 0.14921 0.15364 0.15819 0.15903 0.15961 Eigenvalues --- 0.15993 0.16001 0.16002 0.16010 0.16019 Eigenvalues --- 0.16028 0.16098 0.16137 0.16943 0.18126 Eigenvalues --- 0.19091 0.19489 0.20764 0.21668 0.22109 Eigenvalues --- 0.22191 0.22859 0.23070 0.23505 0.23795 Eigenvalues --- 0.24234 0.24562 0.24804 0.24900 0.25010 Eigenvalues --- 0.25114 0.25378 0.25755 0.26233 0.26706 Eigenvalues --- 0.27493 0.28591 0.29548 0.29970 0.30756 Eigenvalues --- 0.32719 0.33564 0.34462 0.34500 0.34552 Eigenvalues --- 0.34685 0.34731 0.34786 0.35066 0.35349 Eigenvalues --- 0.35419 0.35446 0.35482 0.35496 0.35556 Eigenvalues --- 0.35679 0.35915 0.35996 0.36440 0.37006 Eigenvalues --- 0.39749 0.40964 0.41539 0.42242 0.42531 Eigenvalues --- 0.42975 0.44035 0.45490 0.45689 0.46795 Eigenvalues --- 0.46915 0.46964 0.47452 0.47718 0.47839 Eigenvalues --- 0.48076 0.48761 0.49269 0.51544 0.51823 Eigenvalues --- 0.52971 0.54203 0.54352 0.56791 0.59576 Eigenvalues --- 0.62415 0.68012 1.26607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 246 245 244 243 242 241 240 239 238 237 RFO step: Lambda=-3.96421802D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08477190D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002418 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 0.00000 0.00000 0.00000 0.00000 3.27903 R2 3.23777 -0.00000 0.00000 -0.00000 -0.00000 3.23777 R3 2.55707 0.00000 0.00000 0.00000 0.00000 2.55707 R4 2.53667 -0.00000 0.00000 0.00000 0.00000 2.53667 R5 2.64916 0.00000 0.00000 -0.00000 -0.00000 2.64916 R6 1.84578 0.00000 0.00000 0.00000 0.00000 1.84578 R7 2.54818 0.00000 0.00000 0.00000 0.00000 2.54818 R8 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R9 2.72919 -0.00000 0.00000 -0.00000 -0.00000 2.72919 R10 2.49586 0.00000 0.00000 -0.00000 -0.00000 2.49586 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49618 -0.00000 0.00000 -0.00000 -0.00000 2.49618 R13 2.46433 0.00000 0.00000 -0.00000 -0.00000 2.46433 R14 2.60306 0.00000 0.00000 0.00000 0.00000 2.60306 R15 2.19649 -0.00000 0.00000 -0.00000 -0.00000 2.19649 R16 2.04433 -0.00000 0.00000 -0.00000 -0.00000 2.04433 R17 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R18 2.93361 -0.00000 0.00000 -0.00000 -0.00000 2.93360 R19 2.06229 0.00000 0.00000 0.00000 0.00000 2.06229 R20 2.06255 0.00000 0.00000 0.00000 0.00000 2.06255 R21 2.95554 0.00000 0.00000 0.00000 0.00000 2.95554 R22 2.87914 0.00000 0.00000 0.00000 0.00000 2.87914 R23 2.89676 -0.00000 0.00000 -0.00000 -0.00000 2.89676 R24 2.84058 0.00000 0.00000 -0.00000 -0.00000 2.84058 R25 2.06661 0.00000 0.00000 -0.00000 -0.00000 2.06661 R26 2.06442 0.00000 0.00000 -0.00000 -0.00000 2.06442 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59095 -0.00000 0.00000 -0.00000 -0.00000 2.59094 R30 2.04201 -0.00000 0.00000 0.00000 0.00000 2.04201 R31 2.77577 -0.00000 0.00000 -0.00000 -0.00000 2.77577 R32 2.70034 0.00000 0.00000 0.00000 0.00000 2.70034 R33 2.64985 -0.00000 0.00000 -0.00000 -0.00000 2.64985 R34 2.64868 0.00000 0.00000 0.00000 0.00000 2.64868 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05052 -0.00000 0.00000 0.00000 0.00000 2.05052 R37 2.64918 0.00000 0.00000 -0.00000 -0.00000 2.64918 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64725 0.00000 0.00000 0.00000 0.00000 2.64725 R40 2.61851 0.00000 0.00000 -0.00000 -0.00000 2.61851 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 2.63625 0.00000 0.00000 -0.00000 -0.00000 2.63625 R44 2.63798 0.00000 0.00000 0.00000 0.00000 2.63798 R45 2.61936 -0.00000 0.00000 0.00000 0.00000 2.61936 R46 2.04628 0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61876 -0.00000 0.00000 -0.00000 -0.00000 2.61876 R48 2.62818 -0.00000 0.00000 0.00000 0.00000 2.62818 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61715 -0.00000 0.00000 -0.00000 -0.00000 2.61715 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56465 0.00000 0.00000 0.00000 0.00000 1.56465 A2 1.85758 -0.00000 0.00000 0.00000 0.00000 1.85758 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.11036 0.00000 0.00000 0.00000 0.00000 2.11036 A5 2.25826 -0.00000 0.00000 -0.00000 -0.00000 2.25826 A6 1.78747 -0.00000 0.00000 -0.00000 -0.00000 1.78747 A7 1.78454 0.00000 0.00000 -0.00000 -0.00000 1.78454 A8 1.96018 -0.00000 0.00000 -0.00000 -0.00000 1.96018 A9 2.01053 0.00000 0.00000 0.00000 0.00000 2.01053 A10 2.12142 -0.00000 0.00000 -0.00000 -0.00000 2.12142 A11 2.15121 -0.00000 0.00000 -0.00000 -0.00000 2.15121 A12 1.92827 0.00000 0.00000 0.00000 0.00000 1.92827 A13 2.14580 -0.00000 0.00000 -0.00000 -0.00000 2.14580 A14 2.20906 -0.00000 0.00000 -0.00000 -0.00000 2.20906 A15 1.96613 0.00000 0.00000 0.00000 0.00000 1.96613 A16 1.90001 -0.00000 0.00000 -0.00000 -0.00000 1.90001 A17 1.85811 -0.00000 0.00000 0.00000 0.00000 1.85811 A18 1.92877 -0.00000 0.00000 -0.00000 -0.00000 1.92877 A19 1.91261 -0.00000 0.00000 0.00000 0.00000 1.91261 A20 1.89580 0.00000 0.00000 -0.00000 -0.00000 1.89580 A21 1.91772 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000141 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.373533D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963928 7.975235 6.692536 2 9 0 -2.001263 10.812189 2.800645 3 9 0 2.380801 9.369826 -0.041603 4 8 0 1.081696 8.427953 4.472777 5 7 0 1.113053 11.199951 5.092894 6 7 0 2.115475 10.927998 5.952822 7 7 0 2.702474 12.609306 4.559584 8 7 0 -0.488442 7.381180 6.490044 9 7 0 3.763519 4.213863 11.973990 10 6 0 3.041946 11.797876 5.593174 11 6 0 1.480410 12.199226 4.271094 12 6 0 -0.110832 10.433493 5.113691 13 6 0 -0.055746 9.193706 4.181044 14 6 0 -1.351870 8.340587 4.376918 15 6 0 -1.362344 7.116070 3.454835 16 6 0 -1.474214 7.892834 5.806626 17 6 0 -2.183559 7.277741 8.049043 18 6 0 -0.863940 7.032995 7.768802 19 6 0 2.979739 4.694530 11.262891 20 6 0 0.123598 6.439554 8.679946 21 6 0 -0.114755 6.363689 10.059698 22 6 0 0.815710 5.790200 10.909673 23 6 0 2.015251 5.284742 10.389201 24 6 0 2.268858 5.362393 9.013675 25 6 0 1.328745 5.935224 8.172194 26 6 0 0.065417 9.648017 2.731834 27 6 0 1.181932 9.294134 1.974007 28 6 0 1.294474 9.726231 0.661792 29 6 0 0.328225 10.510809 0.052519 30 6 0 -0.790359 10.871023 0.796340 31 6 0 -0.900855 10.438655 2.107410 32 1 0 3.995472 11.851803 6.101304 33 1 0 0.834166 12.593247 3.499043 34 1 0 0.907118 7.988416 5.327387 35 1 0 -2.211776 8.973374 4.140048 36 1 0 -2.733600 7.070147 8.955699 37 1 0 -1.028443 6.771526 10.479527 38 1 0 0.624312 5.738343 11.976029 39 1 0 3.197524 4.971551 8.611789 40 1 0 1.519874 5.989426 7.106317 41 1 0 1.956959 8.682337 2.418515 42 1 0 0.450744 10.829938 -0.976319 43 1 0 -1.578961 11.482783 0.372262 44 1 0 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6.330185 9.522014 4.977404 5.915252 18 C 2.540889 6.344950 8.774482 4.073718 5.332214 19 C 8.184030 11.569172 12.247804 7.977885 9.158269 20 C 3.980067 7.628968 9.473483 4.750995 6.042132 21 C 4.696024 8.720201 10.830556 6.075060 7.040319 22 C 6.069950 9.945454 11.627282 6.961474 7.949135 23 C 6.759905 10.211329 11.208176 6.764271 7.990903 24 C 6.292590 9.302471 9.903036 5.605958 7.126395 25 C 4.977758 7.982937 8.964919 4.467707 6.102947 26 C 5.259495 2.373014 3.623582 2.356324 3.013411 27 C 6.418113 3.622230 2.346423 2.646539 3.655727 28 C 7.587480 4.076257 1.342347 4.031676 4.673267 29 C 7.833086 3.615181 2.350270 4.944157 5.147451 30 C 6.919185 2.342432 3.607214 4.794723 4.710790 31 C 5.598937 1.353145 4.065700 3.683530 3.680830 32 H 7.988153 6.923582 6.819288 4.781730 3.122521 33 H 6.778640 3.420466 5.031769 4.284753 2.135278 34 H 4.104729 4.776693 5.736383 0.976743 3.226663 35 H 2.842043 2.284635 6.223757 3.354870 4.113399 36 H 2.448294 7.240434 10.601748 6.041251 6.839100 37 H 4.419991 8.731470 11.360822 6.578562 7.294709 38 H 6.767160 10.808572 12.676608 7.983858 8.800318 39 H 7.118226 9.742168 9.741306 5.792655 7.451215 40 H 4.921294 7.361811 7.953682 3.615791 5.600800 41 H 6.556095 4.511077 2.589298 2.247396 3.768668 42 H 8.866829 4.503122 2.594367 5.988346 6.116446 43 H 7.359816 2.554423 4.507282 5.764140 5.441626 44 H 4.149884 2.310160 6.143988 3.358791 2.072646 45 H 3.491391 3.838474 6.765821 2.722265 2.042162 46 H 4.205790 4.649471 5.472879 2.618292 5.172281 47 H 3.463381 4.388217 6.570843 3.938012 5.954074 48 H 4.608660 3.470423 4.877698 3.354513 5.254031 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432709 6.421988 0.000000 9 N 9.167885 11.250898 7.627892 0.000000 10 C 1.320751 1.357191 5.724965 9.937441 0.000000 11 C 2.201712 1.320921 5.658063 11.327542 2.085035 12 C 2.430046 3.599429 3.369503 10.037833 3.468639 13 C 3.295629 4.406517 2.967146 10.005779 4.286200 14 C 4.604417 5.890079 2.476140 10.045524 5.721691 15 C 5.732884 6.922345 3.169618 10.357281 6.774184 16 C 4.703134 6.422223 1.304069 8.888478 5.974163 17 C 6.016662 8.029647 2.305341 7.756307 7.332723 18 C 5.229316 7.356197 1.377481 6.858898 6.534018 19 C 8.234070 10.375687 6.482780 1.162331 9.088844 20 C 5.617020 7.854542 2.461082 5.390125 6.837876 21 C 6.532479 8.786112 3.730598 4.829832 7.710058 22 C 7.256496 9.507036 4.874952 3.508160 8.325471 23 C 7.178986 9.386477 5.085957 2.591289 8.153337 24 C 6.353606 8.517318 4.248167 3.509500 7.328912 25 C 5.520176 7.712422 2.867506 4.831652 6.630014 26 C 4.026892 4.366231 4.423737 11.341227 4.654985 27 C 4.401361 4.470752 5.181132 11.509708 4.777734 28 C 5.487557 5.048501 6.530434 12.823736 5.627068 29 C 6.179149 5.509481 7.204390 13.913096 6.302355 30 C 5.919157 5.420656 6.684939 13.783883 6.209286 31 C 4.911710 4.869175 5.359638 12.563989 5.435413 32 H 2.099964 2.150013 6.343743 9.637446 1.081812 33 H 3.230455 2.148390 6.153131 12.272730 3.145201 34 H 3.239204 5.016518 1.915227 8.159878 4.374943 35 H 5.082500 6.127468 3.320759 10.942017 6.139298 36 H 6.885769 8.919586 3.349169 7.712392 8.186265 37 H 6.903010 9.112912 4.071763 5.633645 8.106092 38 H 8.089197 10.321461 5.833796 3.489794 9.127088 39 H 6.612125 8.660297 4.888196 3.492683 7.465585 40 H 5.106348 7.190773 2.519942 5.646309 6.192286 41 H 4.190399 4.534430 4.924464 10.702243 4.578454 42 H 7.126987 6.235596 8.277836 14.915007 7.128076 43 H 6.715601 6.093718 7.445779 14.696237 6.979254 44 H 3.257743 3.958137 4.082525 10.968935 4.115929 45 H 2.515383 4.185041 2.759195 9.212351 3.745357 46 H 5.631206 6.950426 2.986332 9.629684 6.655981 47 H 6.631671 7.912926 3.468295 10.537647 7.735493 48 H 6.078903 6.931774 4.176431 11.319064 6.977634 11 12 13 14 15 11 C 0.000000 12 C 2.521871 0.000000 13 C 3.376541 1.552397 0.000000 14 C 4.787703 2.542295 1.564006 0.000000 15 C 5.880986 3.914509 2.559521 1.532902 0.000000 16 C 5.443590 2.965454 2.519293 1.503169 2.479274 17 C 7.205455 4.782391 4.812476 3.912269 4.669826 18 C 6.664823 4.379517 4.265425 3.667799 4.343457 19 C 10.365986 8.961026 8.922405 8.914773 9.256526 20 C 7.379210 5.359542 5.278034 4.930211 5.474256 21 C 8.372931 6.405178 6.524649 6.142684 6.763635 22 C 9.251387 7.484121 7.590635 7.340284 7.878862 23 C 9.248101 7.672084 7.623007 7.538119 7.927631 24 C 8.357991 6.825603 6.590680 6.593847 6.867439 25 C 7.381009 5.626833 5.335147 5.232168 5.557862 26 C 3.298514 2.514215 1.523577 2.534635 2.995327 27 C 3.715543 3.581479 2.532379 3.619860 3.661987 28 C 4.379193 4.721706 3.806811 4.767106 4.655396 29 C 4.687713 5.080768 4.350507 5.121817 5.094902 30 C 4.358260 4.392346 3.848281 4.420287 4.636209 31 C 3.667637 3.108358 2.562043 3.123455 3.614982 32 H 3.129842 4.455190 5.212029 6.625422 7.624773 33 H 1.081178 2.857384 3.579657 4.861536 5.901362 34 H 4.378965 2.657121 1.921961 2.475972 3.068859 35 H 4.904643 2.737497 2.167647 1.093602 2.154213 36 H 8.124706 5.740387 5.871775 4.948579 5.669388 37 H 8.619682 6.560809 6.817916 6.309389 7.041058 38 H 10.091676 8.347249 8.553584 8.271847 8.857521 39 H 8.604033 7.281121 6.931223 7.069760 7.210099 40 H 6.826541 5.136098 4.615974 4.607004 4.786421 41 H 4.003455 3.821816 2.723782 3.860114 3.813780 42 H 5.520010 6.128683 5.434352 6.172798 6.059309 43 H 5.007388 5.073219 4.697540 5.095315 5.349520 44 H 2.723466 1.091316 2.188169 2.813053 4.223481 45 H 3.300826 1.091453 2.176489 2.731045 4.174187 46 H 6.060771 4.218439 2.781334 2.167862 1.092443 47 H 6.834326 4.708121 3.511275 2.170684 1.092973 48 H 5.862044 4.237242 2.826584 2.173382 1.092752 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735481 6.607680 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719643 3.026247 2.501490 3.716135 1.402241 22 C 5.975443 4.403589 3.772378 2.451178 2.423296 23 C 6.322856 5.203690 4.267625 1.428958 2.798838 24 C 5.540657 4.941972 3.762319 2.451604 2.423591 25 C 4.157491 3.762153 2.485095 3.717191 1.401621 26 C 3.860761 6.240898 5.750920 10.286361 6.758525 27 C 4.869058 7.231765 6.548128 10.520067 7.364667 28 C 6.123422 8.524276 7.900750 11.855017 8.744369 29 C 6.573608 8.983662 8.547366 12.904730 9.541985 30 C 5.868580 8.213061 7.959340 12.724440 9.089801 31 C 4.527046 6.851256 6.606908 11.483763 7.761478 32 H 6.758531 7.930710 7.043816 8.882581 7.136753 33 H 5.722538 7.619959 7.213238 11.281425 8.075556 34 H 2.430956 4.179085 3.163855 7.097580 3.775252 35 H 2.118737 4.261010 4.330079 9.797715 5.699552 36 H 3.489918 1.080586 2.214890 6.603706 2.938923 37 H 4.826183 2.738211 2.728270 4.581822 2.162382 38 H 6.863467 5.067061 4.646696 2.673227 3.406842 39 H 6.182877 5.881432 4.632026 2.674418 3.407154 40 H 3.778455 4.032853 2.685236 4.591848 2.151397 41 H 4.886263 7.128788 6.269240 9.755597 6.899044 42 H 7.638088 10.050613 9.624048 13.922547 10.612538 43 H 6.513910 8.773875 8.661447 13.618661 9.866635 44 H 3.379840 5.135994 5.003894 9.876000 6.124075 45 H 2.551910 3.918831 3.530725 8.121776 4.475397 46 H 2.763980 4.793458 4.183917 8.566039 5.079270 47 H 2.689684 4.480809 4.392786 9.428154 5.578145 48 H 3.434282 5.703986 5.399764 10.234439 6.521949 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426822 1.400863 0.000000 25 C 2.414528 2.788912 2.410298 1.385655 0.000000 26 C 8.032238 9.073188 9.026366 7.917276 6.706589 27 C 8.697545 9.605092 9.358692 8.136149 7.051336 28 C 10.080339 10.988204 10.717687 9.473461 8.413028 29 C 10.841515 11.849033 11.704906 10.515444 9.373694 30 C 10.323870 11.431261 11.449932 10.355115 9.124468 31 C 8.970071 10.101216 10.181088 9.138491 7.876142 32 H 7.917212 8.365066 8.089105 7.319532 6.812189 33 H 9.096705 10.059783 10.113530 9.206235 8.149369 34 H 5.106733 6.000202 5.844636 4.726421 3.533595 35 H 6.800750 8.070074 8.397956 7.541055 6.166348 36 H 2.928523 4.248986 5.272020 5.286244 4.290056 37 H 1.085087 2.132822 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158354 3.409019 3.873519 39 H 3.873717 3.409325 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394010 2.142933 1.084233 41 H 8.249594 9.042493 8.664807 7.390227 6.406723 42 H 11.918928 12.915455 12.742524 11.532544 10.412704 43 H 11.054204 12.213803 12.315565 11.266717 10.003454 44 H 7.090842 8.248137 8.557967 7.779331 6.543241 45 H 5.418942 6.518596 6.814157 6.092899 4.902414 46 H 6.434524 7.421080 7.300055 6.144434 4.914843 47 H 6.773558 7.929207 8.084593 7.121571 5.810532 48 H 7.826558 8.928641 8.928149 7.816270 6.534867 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395957 2.380279 2.723385 2.395500 1.384939 32 H 5.626308 5.611797 6.434418 7.199637 7.211709 33 H 3.139103 3.651140 4.059760 4.058454 3.593013 34 H 3.193686 3.609097 4.993778 5.875527 5.632161 35 H 2.761126 4.038797 4.995883 5.052050 4.099010 36 H 7.294957 8.307920 9.595262 10.023948 9.208582 37 H 8.336515 9.142930 10.512571 11.159986 10.517921 38 H 10.052515 10.629912 12.015171 12.846563 12.382695 39 H 8.139613 8.173584 9.456798 10.591381 10.572994 40 H 5.885307 6.113584 7.452947 8.462801 8.305599 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411441 3.870182 3.380227 2.164331 1.084430 44 H 2.738362 3.986807 4.924685 4.980568 4.046574 45 H 3.459716 4.486824 5.711445 6.134234 5.429872 46 H 3.321292 3.651948 4.734083 5.439961 5.222889 47 H 4.004648 4.723699 5.636634 5.958201 5.404406 48 H 2.663040 3.187351 3.924804 4.234177 3.847354 31 32 33 34 35 31 C 0.000000 32 H 6.474735 0.000000 33 H 3.096644 4.161173 0.000000 34 H 4.431782 5.006260 4.955061 0.000000 35 H 2.827929 7.117711 4.774110 3.479571 0.000000 36 H 7.848877 8.734541 8.544512 5.221369 5.204331 37 H 9.140922 8.379605 9.278411 5.636645 6.814499 38 H 11.036699 9.124226 10.903809 7.024760 8.939319 39 H 9.433604 7.367301 9.477124 5.013455 8.079083 40 H 7.116505 6.442524 7.555996 2.745182 5.623869 41 H 3.368759 5.269155 4.209919 3.169421 4.519594 42 H 3.389588 7.981357 4.825468 6.929591 6.059130 43 H 2.135596 8.002025 4.102812 6.553202 4.570974 44 H 2.802976 5.152989 2.684234 3.639716 2.561259 45 H 4.102922 4.594126 3.789909 2.552692 3.023438 46 H 4.246935 7.399131 6.235514 2.645291 3.062039 47 H 4.425975 8.583116 6.822672 3.878723 2.513591 48 H 3.064514 7.871960 5.722042 3.742021 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306249 0.000000 38 H 4.708681 2.457353 0.000000 39 H 6.300842 4.958543 4.304358 0.000000 40 H 4.762375 4.299319 4.957738 2.473262 0.000000 41 H 8.205808 8.805892 10.089060 7.325679 5.423864 42 H 11.086977 12.243166 13.918254 11.567079 9.481699 43 H 9.720079 11.164937 13.133941 11.536930 9.226443 44 H 6.026928 7.105278 9.057701 8.292739 6.097815 45 H 4.824238 5.524287 7.339395 6.662784 4.587182 46 H 5.804912 6.869987 8.446142 6.371968 4.036484 47 H 5.371505 6.958581 8.857953 7.541246 5.154870 48 H 6.700667 8.106392 9.918056 8.081845 5.697023 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953018 2.522813 0.000000 44 H 4.472757 5.980394 4.525143 0.000000 45 H 4.562841 7.193157 6.080594 1.772827 0.000000 46 H 3.490854 6.395501 6.058336 4.762404 4.401566 47 H 4.892013 6.872577 5.984581 4.908074 4.821360 48 H 3.550091 5.131430 4.545191 4.413757 4.734835 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305668 0.0724291 0.0656209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9871325555 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= 0.000028 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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 989. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3118 742. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 989. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2790 367. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 A.U. after 4 cycles NFock= 4 Conv=0.31D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000000123 -0.000000277 2 9 0.000000256 0.000000685 0.000000424 3 9 0.000000127 0.000000835 0.000000165 4 8 -0.000000022 0.000000134 0.000000115 5 7 0.000000542 0.000000018 0.000000470 6 7 0.000000024 -0.000000187 0.000000380 7 7 0.000000417 0.000000022 0.000000709 8 7 -0.000000164 -0.000000117 -0.000000118 9 7 -0.000000392 -0.000001530 -0.000000745 10 6 0.000000296 -0.000000321 0.000000765 11 6 0.000000154 0.000000075 0.000000687 12 6 0.000000013 0.000000184 0.000000419 13 6 0.000000006 0.000000150 0.000000058 14 6 -0.000000029 0.000000433 -0.000000042 15 6 -0.000000074 0.000000507 -0.000000310 16 6 -0.000000012 0.000000085 -0.000000047 17 6 -0.000000114 -0.000000350 -0.000000110 18 6 0.000000010 -0.000000252 -0.000000585 19 6 -0.000000525 -0.000001208 -0.000000813 20 6 -0.000000175 -0.000000614 -0.000000399 21 6 -0.000000186 -0.000000848 -0.000000318 22 6 -0.000000265 -0.000001084 -0.000000503 23 6 -0.000000243 -0.000001089 -0.000000667 24 6 -0.000000262 -0.000000842 -0.000000427 25 6 -0.000000263 -0.000000576 -0.000000457 26 6 0.000000063 0.000000556 0.000000214 27 6 0.000000038 0.000000611 0.000000182 28 6 0.000000206 0.000000775 0.000000260 29 6 0.000000171 0.000001024 0.000000354 30 6 0.000000211 0.000000986 0.000000418 31 6 0.000000257 0.000000658 0.000000441 32 1 0.000000315 -0.000000426 0.000000655 33 1 0.000000394 0.000000293 0.000000757 34 1 -0.000000027 0.000000004 -0.000000191 35 1 0.000000040 0.000000433 0.000000067 36 1 -0.000000216 -0.000000379 -0.000000269 37 1 -0.000000218 -0.000000838 -0.000000331 38 1 -0.000000305 -0.000001251 -0.000000532 39 1 -0.000000348 -0.000000803 -0.000000652 40 1 -0.000000218 -0.000000393 -0.000000446 41 1 0.000000044 0.000000421 0.000000014 42 1 0.000000242 0.000001192 0.000000413 43 1 0.000000301 0.000001111 0.000000528 44 1 0.000000226 0.000000223 0.000000497 45 1 0.000000178 -0.000000113 0.000000222 46 1 -0.000000183 0.000000396 -0.000000386 47 1 -0.000000159 0.000000571 -0.000000387 48 1 -0.000000076 0.000000712 -0.000000203 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001530 RMS 0.000000482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000170 RMS 0.000000046 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= 1.82D-11 DEPred=-1.37D-11 R=-1.32D+00 Trust test=-1.32D+00 RLast= 7.91D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00208 0.00314 0.00342 0.00420 0.00693 Eigenvalues --- 0.00849 0.00956 0.01331 0.01483 0.01655 Eigenvalues --- 0.01805 0.01915 0.02037 0.02072 0.02078 Eigenvalues --- 0.02139 0.02150 0.02169 0.02184 0.02194 Eigenvalues --- 0.02203 0.02211 0.02219 0.02236 0.02242 Eigenvalues --- 0.02261 0.02269 0.02286 0.02295 0.02405 Eigenvalues --- 0.02449 0.02500 0.03199 0.04546 0.04780 Eigenvalues --- 0.04888 0.05064 0.05448 0.05546 0.05598 Eigenvalues --- 0.05845 0.05929 0.06537 0.06701 0.07449 Eigenvalues --- 0.07472 0.08510 0.08659 0.09840 0.12720 Eigenvalues --- 0.14921 0.15364 0.15819 0.15903 0.15961 Eigenvalues --- 0.15993 0.16001 0.16002 0.16010 0.16019 Eigenvalues --- 0.16028 0.16098 0.16137 0.16943 0.18126 Eigenvalues --- 0.19091 0.19489 0.20764 0.21668 0.22109 Eigenvalues --- 0.22191 0.22859 0.23070 0.23505 0.23795 Eigenvalues --- 0.24234 0.24562 0.24804 0.24900 0.25010 Eigenvalues --- 0.25114 0.25378 0.25755 0.26233 0.26706 Eigenvalues --- 0.27493 0.28591 0.29548 0.29970 0.30756 Eigenvalues --- 0.32719 0.33564 0.34462 0.34500 0.34552 Eigenvalues --- 0.34685 0.34731 0.34786 0.35066 0.35349 Eigenvalues --- 0.35419 0.35446 0.35482 0.35496 0.35556 Eigenvalues --- 0.35679 0.35915 0.35996 0.36440 0.37006 Eigenvalues --- 0.39749 0.40964 0.41539 0.42242 0.42531 Eigenvalues --- 0.42975 0.44035 0.45490 0.45689 0.46795 Eigenvalues --- 0.46915 0.46964 0.47452 0.47718 0.47839 Eigenvalues --- 0.48076 0.48761 0.49269 0.51544 0.51823 Eigenvalues --- 0.52971 0.54203 0.54352 0.56791 0.59576 Eigenvalues --- 0.62415 0.68012 1.26607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 247 246 245 244 243 242 241 240 239 238 RFO step: Lambda=-3.75435461D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08477195D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002310 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 -0.00000 0.00000 -0.00000 -0.00000 3.27903 R2 3.23777 0.00000 0.00000 0.00000 0.00000 3.23777 R3 2.55707 -0.00000 0.00000 -0.00000 -0.00000 2.55707 R4 2.53667 0.00000 0.00000 -0.00000 -0.00000 2.53667 R5 2.64916 -0.00000 0.00000 0.00000 0.00000 2.64916 R6 1.84578 -0.00000 0.00000 -0.00000 -0.00000 1.84578 R7 2.54818 -0.00000 0.00000 -0.00000 -0.00000 2.54818 R8 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R9 2.72919 0.00000 0.00000 0.00000 0.00000 2.72919 R10 2.49586 -0.00000 0.00000 0.00000 0.00000 2.49586 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49618 0.00000 0.00000 0.00000 0.00000 2.49618 R13 2.46433 -0.00000 0.00000 0.00000 0.00000 2.46433 R14 2.60306 -0.00000 0.00000 -0.00000 -0.00000 2.60306 R15 2.19649 0.00000 0.00000 0.00000 0.00000 2.19649 R16 2.04433 0.00000 0.00000 0.00000 0.00000 2.04433 R17 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R18 2.93360 0.00000 0.00000 0.00000 0.00000 2.93361 R19 2.06229 -0.00000 0.00000 -0.00000 -0.00000 2.06229 R20 2.06255 -0.00000 0.00000 -0.00000 -0.00000 2.06255 R21 2.95554 -0.00000 0.00000 -0.00000 -0.00000 2.95554 R22 2.87914 -0.00000 0.00000 -0.00000 -0.00000 2.87914 R23 2.89676 0.00000 0.00000 0.00000 0.00000 2.89676 R24 2.84058 -0.00000 0.00000 0.00000 0.00000 2.84058 R25 2.06661 -0.00000 0.00000 0.00000 0.00000 2.06661 R26 2.06442 -0.00000 0.00000 -0.00000 -0.00000 2.06442 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06500 -0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59094 0.00000 0.00000 0.00000 0.00000 2.59095 R30 2.04201 0.00000 0.00000 0.00000 0.00000 2.04201 R31 2.77577 0.00000 0.00000 0.00000 0.00000 2.77577 R32 2.70034 -0.00000 0.00000 -0.00000 -0.00000 2.70034 R33 2.64985 0.00000 0.00000 0.00000 0.00000 2.64985 R34 2.64868 -0.00000 0.00000 -0.00000 -0.00000 2.64868 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05052 0.00000 0.00000 -0.00000 -0.00000 2.05052 R37 2.64918 -0.00000 0.00000 0.00000 0.00000 2.64918 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64725 -0.00000 0.00000 -0.00000 -0.00000 2.64725 R40 2.61851 -0.00000 0.00000 0.00000 0.00000 2.61851 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 2.63625 -0.00000 0.00000 0.00000 0.00000 2.63625 R44 2.63798 -0.00000 0.00000 -0.00000 -0.00000 2.63798 R45 2.61936 0.00000 0.00000 -0.00000 -0.00000 2.61936 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61876 0.00000 0.00000 0.00000 0.00000 2.61876 R48 2.62818 0.00000 0.00000 -0.00000 -0.00000 2.62818 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61715 0.00000 0.00000 0.00000 0.00000 2.61715 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56465 -0.00000 0.00000 -0.00000 -0.00000 1.56465 A2 1.85758 0.00000 0.00000 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-0.00000 -0.00000 0.01441 D103 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D104 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D105 -0.01260 0.00000 0.00000 0.00000 0.00000 -0.01260 D106 3.12606 0.00000 0.00000 0.00000 0.00000 3.12606 D107 -3.13848 0.00000 0.00000 -0.00000 -0.00000 -3.13848 D108 0.00019 0.00000 0.00000 -0.00000 -0.00000 0.00019 D109 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D110 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D111 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D112 -3.14090 -0.00000 0.00000 -0.00000 -0.00000 -3.14090 D113 -3.14117 -0.00000 0.00000 -0.00000 -0.00000 -3.14117 D114 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D115 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D116 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D117 0.00007 -0.00000 0.00000 -0.00000 -0.00000 0.00007 D118 -3.14079 -0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D120 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D121 3.13842 -0.00000 0.00000 0.00000 0.00000 3.13842 D122 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D123 -0.00389 -0.00000 0.00000 0.00000 0.00000 -0.00389 D124 3.14058 -0.00000 0.00000 -0.00000 -0.00000 3.14058 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 0.000023 0.000004 NO Predicted change in Energy=-1.291121D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963928 7.975237 6.692538 2 9 0 -2.001262 10.812195 2.800646 3 9 0 2.380788 9.369810 -0.041611 4 8 0 1.081695 8.427957 4.472777 5 7 0 1.113062 11.199952 5.092889 6 7 0 2.115473 10.928007 5.952831 7 7 0 2.702494 12.609292 4.559575 8 7 0 -0.488440 7.381189 6.490048 9 7 0 3.763519 4.213862 11.973991 10 6 0 3.041952 11.797875 5.593180 11 6 0 1.480431 12.199213 4.271079 12 6 0 -0.110829 10.433500 5.113687 13 6 0 -0.055747 9.193711 4.181044 14 6 0 -1.351871 8.340594 4.376922 15 6 0 -1.362350 7.116076 3.454841 16 6 0 -1.474213 7.892842 5.806631 17 6 0 -2.183560 7.277739 8.049044 18 6 0 -0.863939 7.032998 7.768804 19 6 0 2.979739 4.694530 11.262892 20 6 0 0.123598 6.439555 8.679949 21 6 0 -0.114773 6.363651 10.059695 22 6 0 0.815692 5.790161 10.909670 23 6 0 2.015252 5.284742 10.389202 24 6 0 2.268877 5.362432 9.013683 25 6 0 1.328764 5.935264 8.172202 26 6 0 0.065414 9.648017 2.731832 27 6 0 1.181926 9.294128 1.974003 28 6 0 1.294465 9.726221 0.661786 29 6 0 0.328216 10.510800 0.052514 30 6 0 -0.790364 10.871020 0.796338 31 6 0 -0.900857 10.438656 2.107409 32 1 0 3.995473 11.851805 6.101320 33 1 0 0.834197 12.593226 3.499015 34 1 0 0.907117 7.988422 5.327388 35 1 0 -2.211777 8.973383 4.140055 36 1 0 -2.733603 7.070144 8.955699 37 1 0 -1.028477 6.771455 10.479522 38 1 0 0.624280 5.738273 11.976021 39 1 0 3.197557 4.971620 8.611800 40 1 0 1.519907 5.989494 7.106329 41 1 0 1.956952 8.682330 2.418510 42 1 0 0.450733 10.829926 -0.976326 43 1 0 -1.578966 11.482782 0.372261 44 1 0 -0.940222 11.085498 4.834443 45 1 0 -0.254944 10.108841 6.145722 46 1 0 -0.479321 6.499205 3.636943 47 1 0 -2.254901 6.511469 3.634827 48 1 0 -1.362591 7.423913 2.406346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911403 0.000000 3 F 8.709742 5.418604 0.000000 4 O 4.636741 4.240900 4.791079 0.000000 5 N 5.438706 3.886353 5.596395 2.840683 0.000000 6 N 5.921684 5.186250 6.199331 3.083748 1.348438 7 N 7.624457 5.333733 5.636369 4.485319 2.190196 8 N 2.553808 5.260429 7.406056 2.762323 4.370333 9 N 9.343459 12.685462 13.148021 9.012157 10.157753 10 C 7.203593 5.848403 6.171184 4.056385 2.080486 11 C 6.592251 4.025938 5.235978 3.797637 1.344936 12 C 4.083627 3.011196 5.823804 2.419728 1.444226 13 C 4.031105 2.882710 4.878374 1.401878 2.494510 14 C 2.845047 3.002526 5.874986 2.437019 3.842451 15 C 3.712936 3.807555 5.596032 2.954756 5.048654 16 C 1.735187 4.223310 7.158520 2.932265 4.259154 17 C 1.713355 6.330189 9.522013 4.977406 5.915262 18 C 2.540889 6.344953 8.774482 4.073720 5.332219 19 C 8.184030 11.569175 12.247807 7.977889 9.158272 20 C 3.980067 7.628971 9.473484 4.750998 6.042137 21 C 4.696024 8.720216 10.830568 6.075075 7.040352 22 C 6.069949 9.945467 11.627294 6.961487 7.949164 23 C 6.759906 10.211332 11.208179 6.764275 7.990907 24 C 6.292592 9.302463 9.903027 5.605949 7.126372 25 C 4.977761 7.982928 8.964909 4.467696 6.102921 26 C 5.259496 2.373014 3.623582 2.356324 3.013413 27 C 6.418112 3.622230 2.346423 2.646540 3.655729 28 C 7.587478 4.076257 1.342347 4.031676 4.673271 29 C 7.833085 3.615181 2.350270 4.944158 5.147454 30 C 6.919186 2.342432 3.607214 4.794723 4.710793 31 C 5.598938 1.353145 4.065700 3.683530 3.680833 32 H 7.988153 6.923587 6.819319 4.781735 3.122521 33 H 6.778656 3.420470 5.031738 4.284733 2.135278 34 H 4.104729 4.776692 5.736383 0.976743 3.226659 35 H 2.842042 2.284636 6.223756 3.354870 4.113399 36 H 2.448293 7.240438 10.601748 6.041253 6.839111 37 H 4.419989 8.731496 11.360844 6.578586 7.294764 38 H 6.767159 10.808592 12.676627 7.983877 8.800362 39 H 7.118228 9.742152 9.741289 5.792637 7.451172 40 H 4.921298 7.361792 7.953660 3.615761 5.600744 41 H 6.556094 4.511077 2.589297 2.247398 3.768670 42 H 8.866828 4.503122 2.594368 5.988346 6.116450 43 H 7.359817 2.554423 4.507282 5.764140 5.441630 44 H 4.149896 2.310158 6.143989 3.358791 2.072647 45 H 3.491400 3.838471 6.765822 2.722264 2.042161 46 H 4.205782 4.649471 5.472875 2.618297 5.172281 47 H 3.463370 4.388215 6.570839 3.938014 5.954073 48 H 4.608654 3.470422 4.877693 3.354516 5.254031 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432706 6.421982 0.000000 9 N 9.167887 11.250892 7.627893 0.000000 10 C 1.320751 1.357191 5.724959 9.937437 0.000000 11 C 2.201712 1.320922 5.658059 11.327541 2.085035 12 C 2.430045 3.599430 3.369505 10.037840 3.468639 13 C 3.295635 4.406515 2.967147 10.005784 4.286203 14 C 4.604418 5.890078 2.476140 10.045526 5.721691 15 C 5.732890 6.922342 3.169620 10.357283 6.774188 16 C 4.703132 6.422222 1.304069 8.888479 5.974160 17 C 6.016664 8.029656 2.305341 7.756307 7.332726 18 C 5.229316 7.356198 1.377481 6.858899 6.534017 19 C 8.234072 10.375682 6.482781 1.162331 9.088840 20 C 5.617022 7.854542 2.461083 5.390125 6.837874 21 C 6.532509 8.786145 3.730602 4.829831 7.710088 22 C 7.256524 9.507064 4.874955 3.508159 8.325498 23 C 7.178988 9.386473 5.085958 2.591288 8.153333 24 C 6.353579 8.517281 4.248165 3.509501 7.328875 25 C 5.520145 7.712384 2.867503 4.831652 6.629976 26 C 4.026903 4.366233 4.423737 11.341231 4.654995 27 C 4.401380 4.470752 5.181131 11.509713 4.777750 28 C 5.487577 5.048505 6.530434 12.823740 5.627087 29 C 6.179166 5.509488 7.204390 13.913100 6.302373 30 C 5.919169 5.420664 6.684939 13.783887 6.209300 31 C 4.911719 4.869180 5.359638 12.563992 5.435423 32 H 2.099964 2.150013 6.343736 9.637439 1.081812 33 H 3.230455 2.148390 6.153127 12.272729 3.145201 34 H 3.239207 5.016508 1.915226 8.159882 4.374940 35 H 5.082500 6.127470 3.320759 10.942018 6.139299 36 H 6.885772 8.919597 3.349169 7.712394 8.186269 37 H 6.903062 9.112971 4.071770 5.633644 8.106147 38 H 8.089241 10.321509 5.833800 3.489793 9.127134 39 H 6.612076 8.660233 4.888193 3.492684 7.465523 40 H 5.106287 7.190702 2.519936 5.646308 6.192215 41 H 4.190420 4.534427 4.924463 10.702248 4.578469 42 H 7.127005 6.235605 8.277836 14.915011 7.128096 43 H 6.715610 6.093728 7.445779 14.696241 6.979267 44 H 3.257739 3.958141 4.082529 10.968943 4.115929 45 H 2.515376 4.185040 2.759197 9.212358 3.745352 46 H 5.631215 6.950422 2.986334 9.629686 6.655985 47 H 6.631675 7.912924 3.468297 10.537648 7.735495 48 H 6.078911 6.931772 4.176433 11.319067 6.977640 11 12 13 14 15 11 C 0.000000 12 C 2.521872 0.000000 13 C 3.376536 1.552397 0.000000 14 C 4.787700 2.542295 1.564006 0.000000 15 C 5.880980 3.914509 2.559521 1.532902 0.000000 16 C 5.443590 2.965457 2.519293 1.503169 2.479273 17 C 7.205467 4.782401 4.812480 3.912269 4.669820 18 C 6.664828 4.379525 4.265428 3.667799 4.343454 19 C 10.365985 8.961033 8.922409 8.914775 9.256527 20 C 7.379213 5.359550 5.278037 4.930212 5.474256 21 C 8.372965 6.405208 6.524666 6.142688 6.763630 22 C 9.251417 7.484147 7.590650 7.340288 7.878858 23 C 9.248101 7.672092 7.623011 7.538121 7.927632 24 C 8.357961 6.825591 6.590673 6.593846 6.867445 25 C 7.380977 5.626817 5.335137 5.232166 5.557869 26 C 3.298508 2.514215 1.523577 2.534634 2.995325 27 C 3.715533 3.581480 2.532380 3.619858 3.661985 28 C 4.379186 4.721707 3.806811 4.767105 4.655392 29 C 4.687710 5.080768 4.350507 5.121815 5.094899 30 C 4.358260 4.392345 3.848281 4.420286 4.636206 31 C 3.667637 3.108356 2.562043 3.123454 3.614981 32 H 3.129842 4.455190 5.212035 6.625423 7.624778 33 H 1.081178 2.857386 3.579646 4.861531 5.901351 34 H 4.378954 2.657121 1.921960 2.475972 3.068860 35 H 4.904645 2.737497 2.167646 1.093602 2.154212 36 H 8.124721 5.740398 5.871778 4.948578 5.669381 37 H 8.619741 6.560856 6.817943 6.309398 7.041049 38 H 10.091723 8.347286 8.553605 8.271853 8.857514 39 H 8.603980 7.281095 6.931207 7.069757 7.210109 40 H 6.826479 5.136060 4.615949 4.606999 4.786435 41 H 4.003443 3.821818 2.723783 3.860113 3.813778 42 H 5.520008 6.128683 5.434352 6.172796 6.059306 43 H 5.007391 5.073218 4.697539 5.095314 5.349518 44 H 2.723472 1.091316 2.188170 2.813055 4.223483 45 H 3.300828 1.091452 2.176489 2.731043 4.174186 46 H 6.060764 4.218441 2.781335 2.167862 1.092443 47 H 6.834321 4.708121 3.511275 2.170683 1.092973 48 H 5.862038 4.237242 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735482 6.607680 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719646 3.026244 2.501491 3.716134 1.402242 22 C 5.975445 4.403587 3.772379 2.451177 2.423296 23 C 6.322856 5.203691 4.267626 1.428957 2.798839 24 C 5.540657 4.941975 3.762320 2.451604 2.423591 25 C 4.157489 3.762157 2.485095 3.717191 1.401621 26 C 3.860761 6.240900 5.750922 10.286365 6.758528 27 C 4.869057 7.231766 6.548129 10.520071 7.364669 28 C 6.123421 8.524277 7.900751 11.855021 8.744371 29 C 6.573607 8.983662 8.547366 12.904734 9.541988 30 C 5.868580 8.213063 7.959341 12.724444 9.089803 31 C 4.527046 6.851259 6.606910 11.483766 7.761481 32 H 6.758527 7.930709 7.043812 8.882574 7.136749 33 H 5.722539 7.619975 7.213244 11.281424 8.075561 34 H 2.430955 4.179087 3.163857 7.097584 3.775255 35 H 2.118737 4.261009 4.330079 9.797716 5.699552 36 H 3.489918 1.080586 2.214891 6.603708 2.938924 37 H 4.826189 2.738204 2.728272 4.581821 2.162382 38 H 6.863470 5.067057 4.646696 2.673227 3.406842 39 H 6.182875 5.881436 4.632027 2.674419 3.407154 40 H 3.778452 4.032859 2.685236 4.591847 2.151397 41 H 4.886261 7.128789 6.269240 9.755601 6.899046 42 H 7.638087 10.050613 9.624049 13.922550 10.612540 43 H 6.513910 8.773877 8.661449 13.618664 9.866638 44 H 3.379845 5.136008 5.003904 9.876008 6.124085 45 H 2.551911 3.918843 3.530734 8.121784 4.475406 46 H 2.763979 4.793451 4.183915 8.566040 5.079269 47 H 2.689683 4.480800 4.392782 9.428154 5.578143 48 H 3.434282 5.703981 5.399762 10.234441 6.521949 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426822 1.400862 0.000000 25 C 2.414528 2.788911 2.410298 1.385655 0.000000 26 C 8.032253 9.073202 9.026370 7.917268 6.706579 27 C 8.697559 9.605105 9.358696 8.136141 7.051326 28 C 10.080353 10.988217 10.717691 9.473453 8.413018 29 C 10.841529 11.849046 11.704909 10.515436 9.373684 30 C 10.323884 11.431274 11.449936 10.355108 9.124460 31 C 8.970086 10.101230 10.181091 9.138483 7.876133 32 H 7.917240 8.365091 8.089099 7.319491 6.812147 33 H 9.096739 10.059813 10.113531 9.206207 8.149339 34 H 5.106748 6.000215 5.844640 4.726413 3.533583 35 H 6.800755 8.070078 8.397958 7.541053 6.166345 36 H 2.928516 4.248983 5.272022 5.286250 4.290063 37 H 1.085087 2.132821 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158354 3.409018 3.873519 39 H 3.873716 3.409324 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394009 2.142933 1.084233 41 H 8.249608 9.042506 8.664810 7.390218 6.406713 42 H 11.918941 12.915468 12.742528 11.532537 10.412695 43 H 11.054218 12.213816 12.315568 11.266710 10.003446 44 H 7.090872 8.248164 8.557976 7.779322 6.543229 45 H 5.418975 6.518624 6.814166 6.092887 4.902398 46 H 6.434517 7.421075 7.300056 6.144442 4.914852 47 H 6.773546 7.929197 8.084593 7.121582 5.810545 48 H 7.826555 8.928638 8.928151 7.816276 6.534873 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395956 2.380279 2.723385 2.395500 1.384939 32 H 5.626321 5.611818 6.434444 7.199661 7.211727 33 H 3.139085 3.651113 4.059733 4.058433 3.593001 34 H 3.193686 3.609097 4.993778 5.875526 5.632160 35 H 2.761126 4.038796 4.995883 5.052049 4.099010 36 H 7.294960 8.307921 9.595262 10.023949 9.208584 37 H 8.336540 9.142954 10.512594 11.160009 10.517946 38 H 10.052535 10.629932 12.015190 12.846583 12.382715 39 H 8.139596 8.173566 9.456781 10.591364 10.572978 40 H 5.885283 6.113559 7.452925 8.462780 8.305579 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411440 3.870182 3.380227 2.164331 1.084429 44 H 2.738362 3.986808 4.924685 4.980568 4.046573 45 H 3.459715 4.486824 5.711446 6.134234 5.429871 46 H 3.321292 3.651946 4.734080 5.439958 5.222888 47 H 4.004646 4.723696 5.636630 5.958197 5.404403 48 H 2.663039 3.187348 3.924800 4.234173 3.847351 31 32 33 34 35 31 C 0.000000 32 H 6.474748 0.000000 33 H 3.096635 4.161173 0.000000 34 H 4.431781 5.006260 4.955046 0.000000 35 H 2.827930 7.117712 4.774113 3.479570 0.000000 36 H 7.848879 8.734541 8.544532 5.221371 5.204330 37 H 9.140947 8.379658 9.278472 5.636667 6.814509 38 H 11.036718 9.124272 10.903856 7.024777 8.939325 39 H 9.433587 7.367232 9.477073 5.013439 8.079078 40 H 7.116484 6.442450 7.555937 2.745151 5.623863 41 H 3.368759 5.269177 4.209891 3.169422 4.519594 42 H 3.389588 7.981384 4.825448 6.929591 6.059130 43 H 2.135596 8.002041 4.102808 6.553201 4.570974 44 H 2.802975 5.152988 2.684245 3.639717 2.561262 45 H 4.102920 4.594120 3.789914 2.552692 3.023435 46 H 4.246934 7.399139 6.235499 2.645294 3.062039 47 H 4.425973 8.583119 6.822663 3.878725 2.513590 48 H 3.064512 7.871969 5.722027 3.742022 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306232 0.000000 38 H 4.708673 2.457352 0.000000 39 H 6.300851 4.958543 4.304358 0.000000 40 H 4.762385 4.299319 4.957738 2.473261 0.000000 41 H 8.205808 8.805915 10.089079 7.325661 5.423838 42 H 11.086977 12.243189 13.918274 11.567062 9.481678 43 H 9.720081 11.164961 13.133961 11.536914 9.226424 44 H 6.026943 7.105327 9.057738 8.292716 6.097783 45 H 4.824251 5.524339 7.339434 6.662758 4.587143 46 H 5.804905 6.869976 8.446134 6.371981 4.036503 47 H 5.371494 6.958559 8.857936 7.541265 5.154896 48 H 6.700661 8.106387 9.918051 8.081853 5.697034 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953017 2.522812 0.000000 44 H 4.472759 5.980393 4.525141 0.000000 45 H 4.562842 7.193157 6.080592 1.772827 0.000000 46 H 3.490851 6.395498 6.058334 4.762408 4.401567 47 H 4.892011 6.872572 5.984578 4.908075 4.821359 48 H 3.550088 5.131425 4.545188 4.413758 4.734834 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305668 0.0724291 0.0656209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9869480072 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= -0.000027 -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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1262. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3250 380. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1262. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2450 1406. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 A.U. after 4 cycles NFock= 4 Conv=0.31D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000000012 -0.000000037 2 9 0.000000199 0.000000701 0.000000390 3 9 0.000000104 0.000000859 0.000000175 4 8 0.000000022 0.000000132 -0.000000145 5 7 0.000000030 0.000000029 0.000000515 6 7 0.000000312 -0.000000273 0.000000499 7 7 0.000000301 -0.000000017 0.000000763 8 7 -0.000000115 -0.000000121 -0.000000272 9 7 -0.000000430 -0.000001497 -0.000000790 10 6 0.000000267 -0.000000278 0.000000601 11 6 0.000000415 0.000000093 0.000000722 12 6 0.000000292 0.000000042 0.000000297 13 6 0.000000125 0.000000411 0.000000167 14 6 0.000000003 0.000000260 -0.000000044 15 6 -0.000000120 0.000000526 -0.000000248 16 6 -0.000000086 0.000000089 -0.000000184 17 6 -0.000000097 -0.000000211 -0.000000352 18 6 -0.000000212 -0.000000390 -0.000000075 19 6 -0.000000300 -0.000001356 -0.000000636 20 6 -0.000000229 -0.000000549 -0.000000411 21 6 -0.000000228 -0.000000802 -0.000000487 22 6 -0.000000253 -0.000001049 -0.000000509 23 6 -0.000000377 -0.000001039 -0.000000531 24 6 -0.000000344 -0.000000811 -0.000000675 25 6 -0.000000236 -0.000000603 -0.000000454 26 6 0.000000168 0.000000499 0.000000203 27 6 0.000000126 0.000000549 0.000000137 28 6 0.000000091 0.000000832 0.000000212 29 6 0.000000251 0.000000996 0.000000373 30 6 0.000000248 0.000000952 0.000000441 31 6 0.000000125 0.000000785 0.000000284 32 1 0.000000273 -0.000000427 0.000000644 33 1 0.000000362 0.000000341 0.000000774 34 1 -0.000000064 -0.000000073 0.000000020 35 1 0.000000057 0.000000485 0.000000062 36 1 -0.000000117 -0.000000400 -0.000000301 37 1 -0.000000182 -0.000000804 -0.000000335 38 1 -0.000000281 -0.000001235 -0.000000517 39 1 -0.000000319 -0.000000842 -0.000000622 40 1 -0.000000233 -0.000000413 -0.000000474 41 1 0.000000029 0.000000434 0.000000061 42 1 0.000000252 0.000001183 0.000000443 43 1 0.000000287 0.000001112 0.000000540 44 1 0.000000228 0.000000223 0.000000453 45 1 0.000000101 -0.000000048 0.000000330 46 1 -0.000000147 0.000000423 -0.000000384 47 1 -0.000000164 0.000000551 -0.000000401 48 1 -0.000000067 0.000000718 -0.000000224 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001497 RMS 0.000000480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000126 RMS 0.000000028 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= -4.55D-11 DEPred=-1.29D-11 R= 3.52D+00 Trust test= 3.52D+00 RLast= 7.69D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00208 0.00314 0.00342 0.00420 0.00693 Eigenvalues --- 0.00849 0.00956 0.01331 0.01483 0.01655 Eigenvalues --- 0.01805 0.01915 0.02037 0.02072 0.02078 Eigenvalues --- 0.02139 0.02150 0.02169 0.02184 0.02194 Eigenvalues --- 0.02203 0.02211 0.02219 0.02236 0.02242 Eigenvalues --- 0.02261 0.02269 0.02286 0.02295 0.02405 Eigenvalues --- 0.02449 0.02500 0.03199 0.04546 0.04780 Eigenvalues --- 0.04888 0.05064 0.05448 0.05546 0.05598 Eigenvalues --- 0.05845 0.05929 0.06537 0.06701 0.07449 Eigenvalues --- 0.07472 0.08510 0.08659 0.09840 0.12720 Eigenvalues --- 0.14921 0.15364 0.15819 0.15903 0.15961 Eigenvalues --- 0.15993 0.16001 0.16002 0.16010 0.16019 Eigenvalues --- 0.16028 0.16098 0.16137 0.16943 0.18126 Eigenvalues --- 0.19091 0.19489 0.20764 0.21668 0.22109 Eigenvalues --- 0.22191 0.22859 0.23070 0.23505 0.23795 Eigenvalues --- 0.24234 0.24562 0.24804 0.24900 0.25010 Eigenvalues --- 0.25114 0.25378 0.25755 0.26233 0.26706 Eigenvalues --- 0.27493 0.28591 0.29548 0.29970 0.30756 Eigenvalues --- 0.32719 0.33564 0.34462 0.34500 0.34552 Eigenvalues --- 0.34685 0.34731 0.34786 0.35066 0.35349 Eigenvalues --- 0.35419 0.35446 0.35482 0.35496 0.35556 Eigenvalues --- 0.35679 0.35915 0.35996 0.36440 0.37006 Eigenvalues --- 0.39749 0.40964 0.41539 0.42242 0.42531 Eigenvalues --- 0.42975 0.44035 0.45490 0.45689 0.46795 Eigenvalues --- 0.46915 0.46964 0.47452 0.47718 0.47839 Eigenvalues --- 0.48076 0.48761 0.49269 0.51544 0.51823 Eigenvalues --- 0.52971 0.54203 0.54352 0.56791 0.59576 Eigenvalues --- 0.62415 0.68012 1.26607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 248 247 246 245 244 243 242 241 240 239 RFO step: Lambda=-1.19589343D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08477190D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001155 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 0.00000 0.00000 0.00000 0.00000 3.27903 R2 3.23777 -0.00000 0.00000 -0.00000 -0.00000 3.23777 R3 2.55707 0.00000 0.00000 0.00000 0.00000 2.55707 R4 2.53667 -0.00000 0.00000 0.00000 0.00000 2.53667 R5 2.64916 0.00000 0.00000 0.00000 0.00000 2.64916 R6 1.84578 0.00000 0.00000 0.00000 0.00000 1.84578 R7 2.54818 0.00000 0.00000 0.00000 0.00000 2.54818 R8 2.54156 -0.00000 0.00000 0.00000 0.00000 2.54156 R9 2.72919 -0.00000 0.00000 -0.00000 -0.00000 2.72919 R10 2.49586 -0.00000 0.00000 -0.00000 -0.00000 2.49586 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49618 -0.00000 0.00000 -0.00000 -0.00000 2.49618 R13 2.46433 -0.00000 0.00000 -0.00000 -0.00000 2.46433 R14 2.60306 0.00000 0.00000 0.00000 0.00000 2.60306 R15 2.19649 -0.00000 0.00000 -0.00000 -0.00000 2.19649 R16 2.04433 -0.00000 0.00000 -0.00000 -0.00000 2.04433 R17 2.04313 -0.00000 0.00000 0.00000 0.00000 2.04313 R18 2.93361 -0.00000 0.00000 -0.00000 -0.00000 2.93360 R19 2.06229 -0.00000 0.00000 0.00000 0.00000 2.06229 R20 2.06255 0.00000 0.00000 0.00000 0.00000 2.06255 R21 2.95554 0.00000 0.00000 0.00000 0.00000 2.95554 R22 2.87914 0.00000 0.00000 0.00000 0.00000 2.87914 R23 2.89676 -0.00000 0.00000 -0.00000 -0.00000 2.89676 R24 2.84058 0.00000 0.00000 -0.00000 -0.00000 2.84058 R25 2.06661 0.00000 0.00000 0.00000 0.00000 2.06661 R26 2.06442 0.00000 0.00000 -0.00000 -0.00000 2.06442 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59095 -0.00000 0.00000 -0.00000 -0.00000 2.59094 R30 2.04201 -0.00000 0.00000 0.00000 0.00000 2.04201 R31 2.77577 -0.00000 0.00000 -0.00000 -0.00000 2.77577 R32 2.70034 0.00000 0.00000 0.00000 0.00000 2.70034 R33 2.64985 -0.00000 0.00000 -0.00000 -0.00000 2.64985 R34 2.64868 -0.00000 0.00000 0.00000 0.00000 2.64868 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05052 -0.00000 0.00000 0.00000 0.00000 2.05052 R37 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R38 2.04967 -0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64725 0.00000 0.00000 0.00000 0.00000 2.64725 R40 2.61851 -0.00000 0.00000 -0.00000 -0.00000 2.61851 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 2.63625 0.00000 0.00000 -0.00000 -0.00000 2.63625 R44 2.63798 0.00000 0.00000 0.00000 0.00000 2.63798 R45 2.61936 0.00000 0.00000 0.00000 0.00000 2.61936 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61876 -0.00000 0.00000 -0.00000 -0.00000 2.61876 R48 2.62818 -0.00000 0.00000 0.00000 0.00000 2.62818 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61715 -0.00000 0.00000 -0.00000 -0.00000 2.61715 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56465 0.00000 0.00000 -0.00000 -0.00000 1.56465 A2 1.85758 -0.00000 0.00000 0.00000 0.00000 1.85758 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.11036 0.00000 0.00000 0.00000 0.00000 2.11036 A5 2.25826 -0.00000 0.00000 -0.00000 -0.00000 2.25826 A6 1.78747 -0.00000 0.00000 -0.00000 -0.00000 1.78747 A7 1.78454 -0.00000 0.00000 -0.00000 -0.00000 1.78454 A8 1.96018 0.00000 0.00000 0.00000 0.00000 1.96018 A9 2.01053 0.00000 0.00000 0.00000 0.00000 2.01053 A10 2.12142 -0.00000 0.00000 -0.00000 -0.00000 2.12142 A11 2.15121 -0.00000 0.00000 -0.00000 -0.00000 2.15121 A12 1.92827 0.00000 0.00000 0.00000 0.00000 1.92827 A13 2.14580 -0.00000 0.00000 -0.00000 -0.00000 2.14580 A14 2.20906 -0.00000 0.00000 -0.00000 -0.00000 2.20906 A15 1.96613 0.00000 0.00000 0.00000 0.00000 1.96613 A16 1.90001 -0.00000 0.00000 -0.00000 -0.00000 1.90001 A17 1.85811 -0.00000 0.00000 0.00000 0.00000 1.85811 A18 1.92877 -0.00000 0.00000 -0.00000 -0.00000 1.92877 A19 1.91261 -0.00000 0.00000 0.00000 0.00000 1.91261 A20 1.89580 -0.00000 0.00000 -0.00000 -0.00000 1.89580 A21 1.91772 0.00000 0.00000 0.00000 0.00000 1.91772 A22 1.92664 0.00000 0.00000 -0.00000 -0.00000 1.92664 A23 1.87161 -0.00000 0.00000 -0.00000 -0.00000 1.87161 A24 1.90814 -0.00000 0.00000 -0.00000 -0.00000 1.90814 A25 1.91361 0.00000 0.00000 0.00000 0.00000 1.91361 A26 1.92589 0.00000 0.00000 -0.00000 -0.00000 1.92589 A27 1.94557 0.00000 0.00000 -0.00000 -0.00000 1.94557 A28 1.92735 -0.00000 0.00000 -0.00000 -0.00000 1.92735 A29 1.88481 -0.00000 0.00000 -0.00000 -0.00000 1.88481 A30 1.91094 0.00000 0.00000 0.00000 0.00000 1.91094 A31 1.90346 0.00000 0.00000 0.00000 0.00000 1.90346 A32 1.89059 -0.00000 0.00000 0.00000 0.00000 1.89059 A33 1.92333 -0.00000 0.00000 -0.00000 -0.00000 1.92333 A34 1.92668 0.00000 0.00000 0.00000 0.00000 1.92668 A35 1.93064 -0.00000 0.00000 -0.00000 -0.00000 1.93064 A36 1.89681 0.00000 0.00000 0.00000 0.00000 1.89681 A37 1.89567 0.00000 0.00000 -0.00000 -0.00000 1.89567 A38 1.88984 -0.00000 0.00000 0.00000 0.00000 1.88984 A39 1.98237 -0.00000 0.00000 -0.00000 -0.00000 1.98237 A40 2.14282 0.00000 0.00000 0.00000 0.00000 2.14282 A41 2.15772 -0.00000 0.00000 -0.00000 -0.00000 2.15772 A42 1.92753 0.00000 0.00000 0.00000 0.00000 1.92753 A43 2.10674 0.00000 0.00000 0.00000 0.00000 2.10674 A44 2.24865 -0.00000 0.00000 -0.00000 -0.00000 2.24865 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08828 -0.00000 0.00000 -0.00000 -0.00000 2.08828 A47 2.20485 0.00000 0.00000 0.00000 0.00000 2.20485 A48 2.11523 -0.00000 0.00000 -0.00000 -0.00000 2.11523 A49 2.09293 0.00000 0.00000 -0.00000 -0.00000 2.09293 A50 2.07503 0.00000 0.00000 0.00000 0.00000 2.07503 A51 2.10856 0.00000 0.00000 -0.00000 -0.00000 2.10856 A52 2.09844 -0.00000 0.00000 -0.00000 -0.00000 2.09844 A53 2.07604 -0.00000 0.00000 0.00000 0.00000 2.07604 A54 2.09029 0.00000 0.00000 -0.00000 -0.00000 2.09029 A55 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A56 2.09297 -0.00000 0.00000 0.00000 0.00000 2.09297 A57 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A58 2.09562 -0.00000 0.00000 -0.00000 -0.00000 2.09562 A59 2.09378 -0.00000 0.00000 0.00000 0.00000 2.09378 A60 2.09023 0.00000 0.00000 0.00000 0.00000 2.09023 A61 2.09301 -0.00000 0.00000 -0.00000 -0.00000 2.09301 A62 2.09994 0.00000 0.00000 0.00000 0.00000 2.09994 A63 2.10844 -0.00000 0.00000 -0.00000 -0.00000 2.10844 A64 2.08255 0.00000 0.00000 -0.00000 -0.00000 2.08255 A65 2.09216 0.00000 0.00000 0.00000 0.00000 2.09216 A66 2.09985 -0.00000 0.00000 -0.00000 -0.00000 2.09985 A67 2.14042 0.00000 0.00000 0.00000 0.00000 2.14042 A68 2.04281 -0.00000 0.00000 -0.00000 -0.00000 2.04281 A69 2.09460 -0.00000 0.00000 -0.00000 -0.00000 2.09460 A70 2.08652 -0.00000 0.00000 -0.00000 -0.00000 2.08652 A71 2.10207 0.00000 0.00000 0.00000 0.00000 2.10207 A72 2.07032 -0.00000 0.00000 0.00000 0.00000 2.07032 A73 2.07626 -0.00000 0.00000 -0.00000 -0.00000 2.07625 A74 2.13661 0.00000 0.00000 0.00000 0.00000 2.13661 A75 2.06268 0.00000 0.00000 -0.00000 -0.00000 2.06268 A76 2.10028 -0.00000 0.00000 -0.00000 -0.00000 2.10028 A77 2.12022 0.00000 0.00000 0.00000 0.00000 2.12022 A78 2.08244 0.00000 0.00000 0.00000 0.00000 2.08244 A79 2.11981 0.00000 0.00000 0.00000 0.00000 2.11981 A80 2.08094 -0.00000 0.00000 -0.00000 -0.00000 2.08094 A81 2.08299 0.00000 0.00000 0.00000 0.00000 2.08299 A82 2.05295 -0.00000 0.00000 -0.00000 -0.00000 2.05295 A83 2.14724 -0.00000 0.00000 -0.00000 -0.00000 2.14724 A84 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 A85 3.14243 -0.00000 0.00000 -0.00000 -0.00000 3.14243 D1 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D2 3.11764 0.00000 0.00000 0.00000 0.00000 3.11764 D3 0.00680 -0.00000 0.00000 -0.00000 -0.00000 0.00680 D4 -3.11241 -0.00000 0.00000 0.00000 0.00000 -3.11241 D5 1.26821 -0.00000 0.00000 -0.00000 -0.00000 1.26821 D6 -0.83759 0.00000 0.00000 -0.00000 -0.00000 -0.83759 D7 -2.93621 0.00000 0.00000 -0.00000 -0.00000 -2.93621 D8 0.00279 0.00000 0.00000 0.00000 0.00000 0.00279 D9 3.11014 -0.00000 0.00000 -0.00000 -0.00000 3.11014 D10 -0.00386 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00106 D121 3.13842 0.00000 0.00000 -0.00000 -0.00000 3.13842 D122 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D123 -0.00389 0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14058 0.00000 0.00000 0.00000 0.00000 3.14058 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=-3.463887D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963929 7.975236 6.692537 2 9 0 -2.001262 10.812192 2.800645 3 9 0 2.380795 9.369817 -0.041607 4 8 0 1.081695 8.427955 4.472778 5 7 0 1.113058 11.199952 5.092892 6 7 0 2.115474 10.928002 5.952827 7 7 0 2.702484 12.609299 4.559579 8 7 0 -0.488442 7.381185 6.490046 9 7 0 3.763519 4.213863 11.973990 10 6 0 3.041949 11.797876 5.593177 11 6 0 1.480420 12.199219 4.271087 12 6 0 -0.110830 10.433497 5.113689 13 6 0 -0.055746 9.193708 4.181044 14 6 0 -1.351870 8.340590 4.376920 15 6 0 -1.362347 7.116073 3.454838 16 6 0 -1.474214 7.892838 5.806628 17 6 0 -2.183559 7.277740 8.049043 18 6 0 -0.863940 7.032997 7.768803 19 6 0 2.979739 4.694530 11.262891 20 6 0 0.123598 6.439555 8.679947 21 6 0 -0.114764 6.363670 10.059696 22 6 0 0.815701 5.790181 10.909671 23 6 0 2.015252 5.284742 10.389201 24 6 0 2.268867 5.362413 9.013679 25 6 0 1.328754 5.935244 8.172198 26 6 0 0.065415 9.648017 2.731833 27 6 0 1.181929 9.294131 1.974005 28 6 0 1.294469 9.726226 0.661789 29 6 0 0.328221 10.510804 0.052517 30 6 0 -0.790361 10.871021 0.796339 31 6 0 -0.900856 10.438656 2.107409 32 1 0 3.995473 11.851804 6.101312 33 1 0 0.834181 12.593237 3.499030 34 1 0 0.907117 7.988419 5.327388 35 1 0 -2.211776 8.973378 4.140051 36 1 0 -2.733601 7.070146 8.955699 37 1 0 -1.028460 6.771490 10.479524 38 1 0 0.624296 5.738308 11.976025 39 1 0 3.197540 4.971586 8.611794 40 1 0 1.519890 5.989460 7.106323 41 1 0 1.956956 8.682333 2.418513 42 1 0 0.450739 10.829931 -0.976322 43 1 0 -1.578963 11.482782 0.372261 44 1 0 -0.940225 11.085493 4.834445 45 1 0 -0.254946 10.108836 6.145723 46 1 0 -0.479317 6.499203 3.636941 47 1 0 -2.254896 6.511464 3.634823 48 1 0 -1.362586 7.423911 2.406343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911402 0.000000 3 F 8.709743 5.418604 0.000000 4 O 4.636740 4.240901 4.791078 0.000000 5 N 5.438702 3.886353 5.596394 2.840685 0.000000 6 N 5.921684 5.186249 6.199320 3.083745 1.348438 7 N 7.624453 5.333730 5.636368 4.485324 2.190196 8 N 2.553808 5.260429 7.406056 2.762323 4.370334 9 N 9.343459 12.685460 13.148017 9.012155 10.157751 10 C 7.203592 5.848400 6.171173 4.056385 2.080486 11 C 6.592245 4.025935 5.235983 3.797644 1.344936 12 C 4.083623 3.011198 5.823803 2.419728 1.444226 13 C 4.031104 2.882711 4.878374 1.401878 2.494510 14 C 2.845048 3.002527 5.874987 2.437019 3.842451 15 C 3.712940 3.807555 5.596034 2.954755 5.048654 16 C 1.735187 4.223309 7.158521 2.932265 4.259155 17 C 1.713355 6.330187 9.522013 4.977405 5.915257 18 C 2.540889 6.344951 8.774482 4.073719 5.332217 19 C 8.184030 11.569173 12.247805 7.977886 9.158270 20 C 3.980067 7.628970 9.473483 4.750996 6.042134 21 C 4.696024 8.720209 10.830561 6.075067 7.040335 22 C 6.069950 9.945460 11.627287 6.961480 7.949149 23 C 6.759905 10.211330 11.208176 6.764272 7.990904 24 C 6.292590 9.302466 9.903031 5.605953 7.126383 25 C 4.977759 7.982932 8.964913 4.467701 6.102933 26 C 5.259496 2.373014 3.623582 2.356324 3.013412 27 C 6.418112 3.622230 2.346423 2.646539 3.655728 28 C 7.587479 4.076257 1.342347 4.031676 4.673269 29 C 7.833086 3.615181 2.350270 4.944157 5.147453 30 C 6.919185 2.342432 3.607214 4.794723 4.710792 31 C 5.598938 1.353145 4.065700 3.683530 3.680832 32 H 7.988153 6.923584 6.819303 4.781733 3.122521 33 H 6.778647 3.420468 5.031755 4.284743 2.135278 34 H 4.104729 4.776693 5.736383 0.976743 3.226662 35 H 2.842043 2.284636 6.223756 3.354870 4.113399 36 H 2.448293 7.240436 10.601748 6.041252 6.839106 37 H 4.419990 8.731483 11.360833 6.578574 7.294737 38 H 6.767159 10.808582 12.676617 7.983867 8.800339 39 H 7.118227 9.742159 9.741296 5.792645 7.451193 40 H 4.921296 7.361801 7.953670 3.615775 5.600771 41 H 6.556094 4.511077 2.589298 2.247397 3.768669 42 H 8.866829 4.503122 2.594367 5.988346 6.116448 43 H 7.359817 2.554423 4.507282 5.764140 5.441628 44 H 4.149890 2.310159 6.143989 3.358791 2.072646 45 H 3.491395 3.838473 6.765821 2.722264 2.042161 46 H 4.205786 4.649471 5.472876 2.618294 5.172281 47 H 3.463376 4.388216 6.570841 3.938013 5.954074 48 H 4.608657 3.470422 4.877695 3.354515 5.254031 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432708 6.421985 0.000000 9 N 9.167886 11.250894 7.627892 0.000000 10 C 1.320751 1.357191 5.724962 9.937439 0.000000 11 C 2.201712 1.320922 5.658061 11.327540 2.085035 12 C 2.430045 3.599429 3.369504 10.037836 3.468639 13 C 3.295632 4.406516 2.967146 10.005781 4.286201 14 C 4.604417 5.890079 2.476140 10.045524 5.721691 15 C 5.732887 6.922343 3.169619 10.357281 6.774186 16 C 4.703133 6.422223 1.304069 8.888479 5.974162 17 C 6.016663 8.029651 2.305341 7.756307 7.332724 18 C 5.229316 7.356197 1.377481 6.858899 6.534018 19 C 8.234070 10.375684 6.482780 1.162331 9.088842 20 C 5.617021 7.854542 2.461083 5.390125 6.837875 21 C 6.532494 8.786129 3.730600 4.829832 7.710073 22 C 7.256509 9.507049 4.874953 3.508159 8.325484 23 C 7.178987 9.386475 5.085958 2.591289 8.153334 24 C 6.353592 8.517299 4.248166 3.509500 7.328893 25 C 5.520160 7.712402 2.867504 4.831652 6.629995 26 C 4.026897 4.366232 4.423737 11.341228 4.654990 27 C 4.401370 4.470752 5.181132 11.509710 4.777742 28 C 5.487567 5.048503 6.530434 12.823737 5.627077 29 C 6.179157 5.509485 7.204390 13.913097 6.302364 30 C 5.919163 5.420660 6.684939 13.783884 6.209293 31 C 4.911715 4.869177 5.359638 12.563990 5.435417 32 H 2.099964 2.150013 6.343740 9.637442 1.081812 33 H 3.230455 2.148390 6.153129 12.272729 3.145201 34 H 3.239206 5.016514 1.915226 8.159879 4.374942 35 H 5.082500 6.127469 3.320759 10.942017 6.139299 36 H 6.885771 8.919592 3.349169 7.712393 8.186267 37 H 6.903036 9.112941 4.071767 5.633644 8.106119 38 H 8.089219 10.321485 5.833798 3.489793 9.127111 39 H 6.612100 8.660264 4.888194 3.492684 7.465553 40 H 5.106317 7.190737 2.519939 5.646309 6.192250 41 H 4.190410 4.534428 4.924463 10.702245 4.578461 42 H 7.126996 6.235601 8.277836 14.915008 7.128086 43 H 6.715606 6.093723 7.445779 14.696238 6.979260 44 H 3.257741 3.958139 4.082526 10.968938 4.115929 45 H 2.515380 4.185040 2.759196 9.212354 3.745355 46 H 5.631210 6.950424 2.986333 9.629685 6.655983 47 H 6.631673 7.912925 3.468296 10.537647 7.735494 48 H 6.078907 6.931773 4.176432 11.319065 6.977636 11 12 13 14 15 11 C 0.000000 12 C 2.521871 0.000000 13 C 3.376538 1.552397 0.000000 14 C 4.787702 2.542295 1.564006 0.000000 15 C 5.880983 3.914509 2.559521 1.532902 0.000000 16 C 5.443590 2.965456 2.519293 1.503169 2.479273 17 C 7.205460 4.782396 4.812478 3.912269 4.669824 18 C 6.664825 4.379521 4.265427 3.667799 4.343456 19 C 10.365985 8.961029 8.922406 8.914774 9.256526 20 C 7.379211 5.359545 5.278035 4.930212 5.474256 21 C 8.372947 6.405192 6.524657 6.142686 6.763632 22 C 9.251401 7.484133 7.590642 7.340286 7.878859 23 C 9.248100 7.672087 7.623009 7.538119 7.927631 24 C 8.357975 6.825597 6.590676 6.593847 6.867441 25 C 7.380993 5.626824 5.335142 5.232167 5.557865 26 C 3.298511 2.514215 1.523577 2.534634 2.995326 27 C 3.715538 3.581480 2.532380 3.619859 3.661986 28 C 4.379190 4.721706 3.806811 4.767105 4.655393 29 C 4.687712 5.080768 4.350507 5.121816 5.094900 30 C 4.358260 4.392346 3.848281 4.420287 4.636207 31 C 3.667637 3.108357 2.562043 3.123455 3.614981 32 H 3.129842 4.455190 5.212032 6.625422 7.624775 33 H 1.081178 2.857385 3.579652 4.861534 5.901356 34 H 4.378960 2.657121 1.921961 2.475972 3.068859 35 H 4.904644 2.737497 2.167647 1.093602 2.154212 36 H 8.124713 5.740392 5.871776 4.948579 5.669385 37 H 8.619711 6.560832 6.817930 6.309394 7.041054 38 H 10.091699 8.347267 8.553594 8.271850 8.857518 39 H 8.604006 7.281107 6.931214 7.069758 7.210103 40 H 6.826509 5.136078 4.615961 4.607001 4.786428 41 H 4.003449 3.821817 2.723782 3.860113 3.813779 42 H 5.520009 6.128683 5.434352 6.172797 6.059307 43 H 5.007389 5.073219 4.697539 5.095315 5.349519 44 H 2.723468 1.091316 2.188169 2.813054 4.223482 45 H 3.300827 1.091453 2.176489 2.731044 4.174186 46 H 6.060767 4.218440 2.781334 2.167862 1.092443 47 H 6.834324 4.708121 3.511275 2.170684 1.092973 48 H 5.862041 4.237242 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735481 6.607680 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719644 3.026245 2.501490 3.716134 1.402242 22 C 5.975444 4.403588 3.772379 2.451178 2.423296 23 C 6.322856 5.203691 4.267625 1.428957 2.798838 24 C 5.540657 4.941974 3.762319 2.451604 2.423591 25 C 4.157490 3.762155 2.485095 3.717191 1.401621 26 C 3.860761 6.240899 5.750921 10.286363 6.758526 27 C 4.869057 7.231766 6.548128 10.520068 7.364667 28 C 6.123421 8.524276 7.900750 11.855018 8.744370 29 C 6.573608 8.983662 8.547366 12.904731 9.541986 30 C 5.868580 8.213062 7.959340 12.724441 9.089802 31 C 4.527046 6.851258 6.606909 11.483764 7.761480 32 H 6.758530 7.930710 7.043814 8.882577 7.136751 33 H 5.722539 7.619966 7.213241 11.281424 8.075558 34 H 2.430956 4.179086 3.163856 7.097581 3.775253 35 H 2.118737 4.261010 4.330079 9.797715 5.699552 36 H 3.489918 1.080586 2.214890 6.603707 2.938924 37 H 4.826186 2.738207 2.728271 4.581821 2.162382 38 H 6.863468 5.067059 4.646696 2.673227 3.406842 39 H 6.182876 5.881434 4.632026 2.674418 3.407154 40 H 3.778454 4.032856 2.685236 4.591847 2.151397 41 H 4.886262 7.128788 6.269240 9.755598 6.899045 42 H 7.638088 10.050613 9.624048 13.922548 10.612538 43 H 6.513910 8.773876 8.661448 13.618662 9.866636 44 H 3.379842 5.136001 5.003898 9.876003 6.124079 45 H 2.551911 3.918837 3.530729 8.121780 4.475401 46 H 2.763979 4.793455 4.183916 8.566039 5.079269 47 H 2.689683 4.480805 4.392784 9.428154 5.578144 48 H 3.434282 5.703984 5.399763 10.234440 6.521949 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426822 1.400862 0.000000 25 C 2.414528 2.788912 2.410298 1.385655 0.000000 26 C 8.032246 9.073194 9.026367 7.917271 6.706584 27 C 8.697552 9.605098 9.358693 8.136144 7.051331 28 C 10.080346 10.988210 10.717688 9.473456 8.413022 29 C 10.841522 11.849039 11.704907 10.515439 9.373688 30 C 10.323877 11.431267 11.449934 10.355111 9.124463 31 C 8.970079 10.101223 10.181089 9.138487 7.876137 32 H 7.917226 8.365079 8.089102 7.319511 6.812168 33 H 9.096722 10.059797 10.113530 9.206220 8.149354 34 H 5.106740 6.000208 5.844637 4.726416 3.533588 35 H 6.800752 8.070076 8.397957 7.541053 6.166346 36 H 2.928519 4.248984 5.272021 5.286247 4.290060 37 H 1.085087 2.132821 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158354 3.409019 3.873519 39 H 3.873716 3.409324 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394010 2.142933 1.084233 41 H 8.249600 9.042498 8.664808 7.390221 6.406717 42 H 11.918934 12.915461 12.742525 11.532540 10.412699 43 H 11.054211 12.213809 12.315566 11.266713 10.003450 44 H 7.090856 8.248150 8.557971 7.779326 6.543235 45 H 5.418958 6.518610 6.814161 6.092893 4.902405 46 H 6.434520 7.421077 7.300055 6.144438 4.914847 47 H 6.773552 7.929202 8.084593 7.121576 5.810538 48 H 7.826556 8.928640 8.928150 7.816273 6.534870 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395957 2.380279 2.723385 2.395500 1.384939 32 H 5.626314 5.611807 6.434431 7.199648 7.211718 33 H 3.139094 3.651127 4.059747 4.058444 3.593007 34 H 3.193686 3.609097 4.993778 5.875527 5.632160 35 H 2.761126 4.038796 4.995883 5.052049 4.099010 36 H 7.294959 8.307920 9.595262 10.023949 9.208583 37 H 8.336527 9.142942 10.512582 11.159997 10.517933 38 H 10.052525 10.629921 12.015180 12.846573 12.382705 39 H 8.139603 8.173574 9.456788 10.591372 10.572986 40 H 5.885294 6.113571 7.452935 8.462790 8.305588 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411441 3.870182 3.380227 2.164331 1.084430 44 H 2.738362 3.986807 4.924685 4.980568 4.046574 45 H 3.459716 4.486824 5.711446 6.134234 5.429872 46 H 3.321292 3.651946 4.734080 5.439959 5.222888 47 H 4.004647 4.723697 5.636631 5.958198 5.404405 48 H 2.663039 3.187349 3.924801 4.234175 3.847353 31 32 33 34 35 31 C 0.000000 32 H 6.474741 0.000000 33 H 3.096640 4.161173 0.000000 34 H 4.431781 5.006261 4.955054 0.000000 35 H 2.827929 7.117711 4.774111 3.479570 0.000000 36 H 7.848878 8.734542 8.544521 5.221370 5.204331 37 H 9.140935 8.379632 9.278441 5.636655 6.814504 38 H 11.036708 9.124249 10.903832 7.024768 8.939322 39 H 9.433595 7.367266 9.477098 5.013446 8.079080 40 H 7.116494 6.442486 7.555966 2.745166 5.623866 41 H 3.368759 5.269166 4.209906 3.169421 4.519594 42 H 3.389588 7.981370 4.825459 6.929591 6.059130 43 H 2.135596 8.002033 4.102810 6.553201 4.570974 44 H 2.802976 5.152989 2.684239 3.639716 2.561260 45 H 4.102921 4.594123 3.789912 2.552692 3.023437 46 H 4.246934 7.399135 6.235506 2.645292 3.062039 47 H 4.425974 8.583118 6.822668 3.878724 2.513590 48 H 3.064513 7.871965 5.722034 3.742021 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306240 0.000000 38 H 4.708677 2.457353 0.000000 39 H 6.300847 4.958543 4.304358 0.000000 40 H 4.762380 4.299319 4.957738 2.473261 0.000000 41 H 8.205808 8.805903 10.089069 7.325669 5.423850 42 H 11.086977 12.243177 13.918263 11.567070 9.481688 43 H 9.720080 11.164949 13.133951 11.536921 9.226433 44 H 6.026935 7.105302 9.057719 8.292727 6.097798 45 H 4.824244 5.524313 7.339414 6.662770 4.587162 46 H 5.804909 6.869981 8.446138 6.371974 4.036493 47 H 5.371500 6.958570 8.857944 7.541255 5.154882 48 H 6.700664 8.106389 9.918053 8.081848 5.697028 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953018 2.522812 0.000000 44 H 4.472758 5.980394 4.525142 0.000000 45 H 4.562841 7.193157 6.080593 1.772827 0.000000 46 H 3.490852 6.395499 6.058334 4.762406 4.401566 47 H 4.892011 6.872574 5.984580 4.908075 4.821360 48 H 3.550089 5.131427 4.545189 4.413757 4.734834 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305668 0.0724291 0.0656209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9870668923 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= 0.000013 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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 723. Iteration 1 A*A^-1 deviation from orthogonality is 1.79D-15 for 2741 2595. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 723. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3591 1033. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 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 -0.000000041 0.000000063 -0.000000161 2 9 0.000000225 0.000000695 0.000000418 3 9 0.000000114 0.000000844 0.000000177 4 8 -0.000000010 0.000000111 0.000000052 5 7 0.000000297 0.000000003 0.000000462 6 7 0.000000192 -0.000000232 0.000000492 7 7 0.000000346 -0.000000064 0.000000767 8 7 -0.000000077 -0.000000110 -0.000000207 9 7 -0.000000390 -0.000001527 -0.000000745 10 6 0.000000277 -0.000000252 0.000000651 11 6 0.000000326 0.000000161 0.000000672 12 6 0.000000099 0.000000106 0.000000376 13 6 0.000000052 0.000000219 0.000000119 14 6 -0.000000015 0.000000385 -0.000000044 15 6 -0.000000097 0.000000514 -0.000000295 16 6 -0.000000062 0.000000106 -0.000000124 17 6 -0.000000148 -0.000000285 -0.000000213 18 6 -0.000000150 -0.000000306 -0.000000362 19 6 -0.000000551 -0.000001197 -0.000000853 20 6 -0.000000197 -0.000000590 -0.000000392 21 6 -0.000000205 -0.000000845 -0.000000318 22 6 -0.000000196 -0.000001108 -0.000000534 23 6 -0.000000248 -0.000001096 -0.000000571 24 6 -0.000000282 -0.000000838 -0.000000426 25 6 -0.000000194 -0.000000604 -0.000000475 26 6 0.000000094 0.000000544 0.000000212 27 6 0.000000086 0.000000586 0.000000148 28 6 0.000000164 0.000000803 0.000000231 29 6 0.000000191 0.000001009 0.000000374 30 6 0.000000238 0.000000969 0.000000416 31 6 0.000000214 0.000000713 0.000000370 32 1 0.000000278 -0.000000436 0.000000651 33 1 0.000000367 0.000000306 0.000000754 34 1 -0.000000040 0.000000005 -0.000000155 35 1 0.000000046 0.000000455 0.000000064 36 1 -0.000000166 -0.000000384 -0.000000292 37 1 -0.000000209 -0.000000829 -0.000000342 38 1 -0.000000309 -0.000001245 -0.000000542 39 1 -0.000000348 -0.000000804 -0.000000649 40 1 -0.000000228 -0.000000390 -0.000000468 41 1 0.000000041 0.000000424 0.000000036 42 1 0.000000245 0.000001189 0.000000426 43 1 0.000000296 0.000001111 0.000000536 44 1 0.000000224 0.000000230 0.000000472 45 1 0.000000144 -0.000000089 0.000000277 46 1 -0.000000164 0.000000403 -0.000000382 47 1 -0.000000158 0.000000567 -0.000000390 48 1 -0.000000073 0.000000711 -0.000000215 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001527 RMS 0.000000479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000216 RMS 0.000000031 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= 3.96D-11 DEPred=-3.46D-12 R=-1.14D+01 Trust test=-1.14D+01 RLast= 3.86D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00208 0.00314 0.00342 0.00420 0.00693 Eigenvalues --- 0.00849 0.00956 0.01331 0.01483 0.01655 Eigenvalues --- 0.01805 0.01915 0.02037 0.02072 0.02078 Eigenvalues --- 0.02139 0.02150 0.02169 0.02184 0.02194 Eigenvalues --- 0.02203 0.02211 0.02219 0.02236 0.02242 Eigenvalues --- 0.02261 0.02269 0.02286 0.02295 0.02405 Eigenvalues --- 0.02449 0.02500 0.03199 0.04546 0.04780 Eigenvalues --- 0.04888 0.05064 0.05448 0.05546 0.05598 Eigenvalues --- 0.05845 0.05929 0.06537 0.06701 0.07449 Eigenvalues --- 0.07472 0.08510 0.08659 0.09840 0.12720 Eigenvalues --- 0.14921 0.15364 0.15819 0.15903 0.15961 Eigenvalues --- 0.15993 0.16001 0.16002 0.16010 0.16019 Eigenvalues --- 0.16028 0.16098 0.16137 0.16943 0.18126 Eigenvalues --- 0.19091 0.19489 0.20764 0.21668 0.22109 Eigenvalues --- 0.22191 0.22859 0.23070 0.23505 0.23795 Eigenvalues --- 0.24234 0.24562 0.24804 0.24900 0.25010 Eigenvalues --- 0.25114 0.25378 0.25755 0.26233 0.26706 Eigenvalues --- 0.27493 0.28591 0.29548 0.29970 0.30756 Eigenvalues --- 0.32719 0.33564 0.34462 0.34500 0.34552 Eigenvalues --- 0.34685 0.34731 0.34786 0.35066 0.35349 Eigenvalues --- 0.35419 0.35446 0.35482 0.35496 0.35556 Eigenvalues --- 0.35679 0.35915 0.35996 0.36440 0.37006 Eigenvalues --- 0.39749 0.40964 0.41539 0.42242 0.42531 Eigenvalues --- 0.42975 0.44035 0.45490 0.45689 0.46795 Eigenvalues --- 0.46915 0.46964 0.47452 0.47718 0.47839 Eigenvalues --- 0.48076 0.48761 0.49269 0.51544 0.51823 Eigenvalues --- 0.52971 0.54203 0.54352 0.56791 0.59576 Eigenvalues --- 0.62415 0.68012 1.26607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 249 248 247 246 245 244 243 242 241 240 RFO step: Lambda=-1.96515171D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08477192D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001756 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 -0.00000 0.00000 -0.00000 -0.00000 3.27903 R2 3.23777 0.00000 0.00000 0.00000 0.00000 3.23777 R3 2.55707 -0.00000 0.00000 -0.00000 -0.00000 2.55707 R4 2.53667 -0.00000 0.00000 -0.00000 -0.00000 2.53667 R5 2.64916 -0.00000 0.00000 0.00000 0.00000 2.64916 R6 1.84578 -0.00000 0.00000 -0.00000 -0.00000 1.84578 R7 2.54818 0.00000 0.00000 -0.00000 -0.00000 2.54818 R8 2.54156 0.00000 0.00000 -0.00000 -0.00000 2.54156 R9 2.72919 0.00000 0.00000 0.00000 0.00000 2.72919 R10 2.49586 -0.00000 0.00000 0.00000 0.00000 2.49586 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49618 -0.00000 0.00000 0.00000 0.00000 2.49618 R13 2.46433 0.00000 0.00000 0.00000 0.00000 2.46433 R14 2.60306 0.00000 0.00000 -0.00000 -0.00000 2.60306 R15 2.19649 0.00000 0.00000 0.00000 0.00000 2.19649 R16 2.04433 0.00000 0.00000 0.00000 0.00000 2.04433 R17 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R18 2.93360 -0.00000 0.00000 0.00000 0.00000 2.93360 R19 2.06229 0.00000 0.00000 -0.00000 -0.00000 2.06229 R20 2.06255 -0.00000 0.00000 -0.00000 -0.00000 2.06255 R21 2.95554 -0.00000 0.00000 -0.00000 -0.00000 2.95554 R22 2.87914 -0.00000 0.00000 -0.00000 -0.00000 2.87914 R23 2.89676 0.00000 0.00000 0.00000 0.00000 2.89676 R24 2.84058 -0.00000 0.00000 0.00000 0.00000 2.84058 R25 2.06661 -0.00000 0.00000 0.00000 0.00000 2.06661 R26 2.06442 -0.00000 0.00000 0.00000 0.00000 2.06442 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06500 -0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59094 0.00000 0.00000 0.00000 0.00000 2.59095 R30 2.04201 0.00000 0.00000 -0.00000 -0.00000 2.04201 R31 2.77577 0.00000 0.00000 0.00000 0.00000 2.77577 R32 2.70034 -0.00000 0.00000 -0.00000 -0.00000 2.70034 R33 2.64985 0.00000 0.00000 0.00000 0.00000 2.64985 R34 2.64868 0.00000 0.00000 0.00000 0.00000 2.64868 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05052 0.00000 0.00000 -0.00000 -0.00000 2.05052 R37 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64725 -0.00000 0.00000 -0.00000 -0.00000 2.64725 R40 2.61851 -0.00000 0.00000 0.00000 0.00000 2.61851 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 2.63625 0.00000 0.00000 0.00000 0.00000 2.63625 R44 2.63798 -0.00000 0.00000 -0.00000 -0.00000 2.63798 R45 2.61936 -0.00000 0.00000 -0.00000 -0.00000 2.61936 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61876 0.00000 0.00000 0.00000 0.00000 2.61876 R48 2.62818 -0.00000 0.00000 -0.00000 -0.00000 2.62818 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61715 0.00000 0.00000 0.00000 0.00000 2.61715 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56465 0.00000 0.00000 0.00000 0.00000 1.56465 A2 1.85758 -0.00000 0.00000 -0.00000 -0.00000 1.85758 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.11036 -0.00000 0.00000 -0.00000 -0.00000 2.11036 A5 2.25826 0.00000 0.00000 0.00000 0.00000 2.25826 A6 1.78747 -0.00000 0.00000 0.00000 0.00000 1.78747 A7 1.78454 0.00000 0.00000 0.00000 0.00000 1.78454 A8 1.96018 -0.00000 0.00000 0.00000 0.00000 1.96018 A9 2.01053 -0.00000 0.00000 -0.00000 -0.00000 2.01053 A10 2.12142 -0.00000 0.00000 0.00000 0.00000 2.12142 A11 2.15121 0.00000 0.00000 0.00000 0.00000 2.15121 A12 1.92827 -0.00000 0.00000 -0.00000 -0.00000 1.92827 A13 2.14580 0.00000 0.00000 -0.00000 -0.00000 2.14580 A14 2.20906 0.00000 0.00000 0.00000 0.00000 2.20906 A15 1.96613 -0.00000 0.00000 -0.00000 -0.00000 1.96613 A16 1.90001 0.00000 0.00000 0.00000 0.00000 1.90001 A17 1.85811 0.00000 0.00000 -0.00000 -0.00000 1.85811 A18 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A19 1.91261 0.00000 0.00000 -0.00000 -0.00000 1.91261 A20 1.89580 -0.00000 0.00000 0.00000 0.00000 1.89580 A21 1.91772 -0.00000 0.00000 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D121 3.13842 0.00000 0.00000 0.00000 0.00000 3.13842 D122 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D123 -0.00389 -0.00000 0.00000 0.00000 0.00000 -0.00389 D124 3.14058 -0.00000 0.00000 -0.00000 -0.00000 3.14058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000103 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-7.167787D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963929 7.975238 6.692540 2 9 0 -2.001261 10.812197 2.800646 3 9 0 2.380786 9.369805 -0.041613 4 8 0 1.081695 8.427958 4.472778 5 7 0 1.113063 11.199953 5.092888 6 7 0 2.115473 10.928009 5.952833 7 7 0 2.702499 12.609289 4.559572 8 7 0 -0.488441 7.381191 6.490050 9 7 0 3.763519 4.213862 11.973990 10 6 0 3.041954 11.797875 5.593180 11 6 0 1.480435 12.199211 4.271075 12 6 0 -0.110828 10.433502 5.113687 13 6 0 -0.055747 9.193712 4.181044 14 6 0 -1.351871 8.340596 4.376923 15 6 0 -1.362352 7.116078 3.454842 16 6 0 -1.474213 7.892844 5.806632 17 6 0 -2.183560 7.277740 8.049045 18 6 0 -0.863940 7.032999 7.768805 19 6 0 2.979739 4.694529 11.262891 20 6 0 0.123598 6.439556 8.679949 21 6 0 -0.114778 6.363640 10.059694 22 6 0 0.815688 5.790150 10.909668 23 6 0 2.015252 5.284742 10.389202 24 6 0 2.268881 5.362443 9.013684 25 6 0 1.328768 5.935274 8.172203 26 6 0 0.065413 9.648017 2.731832 27 6 0 1.181925 9.294126 1.974003 28 6 0 1.294463 9.726218 0.661785 29 6 0 0.328215 10.510797 0.052513 30 6 0 -0.790364 10.871019 0.796337 31 6 0 -0.900857 10.438656 2.107409 32 1 0 3.995474 11.851805 6.101321 33 1 0 0.834203 12.593221 3.499009 34 1 0 0.907116 7.988423 5.327389 35 1 0 -2.211777 8.973385 4.140056 36 1 0 -2.733603 7.070144 8.955700 37 1 0 -1.028486 6.771436 10.479520 38 1 0 0.624271 5.738253 11.976019 39 1 0 3.197565 4.971639 8.611802 40 1 0 1.519915 5.989513 7.106332 41 1 0 1.956951 8.682328 2.418509 42 1 0 0.450731 10.829922 -0.976327 43 1 0 -1.578966 11.482781 0.372260 44 1 0 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6.330190 9.522013 4.977406 5.915264 18 C 2.540889 6.344954 8.774482 4.073720 5.332221 19 C 8.184030 11.569175 12.247806 7.977888 9.158273 20 C 3.980067 7.628972 9.473484 4.750998 6.042138 21 C 4.696023 8.720221 10.830571 6.075079 7.040361 22 C 6.069949 9.945471 11.627296 6.961490 7.949172 23 C 6.759906 10.211333 11.208178 6.764274 7.990908 24 C 6.292592 9.302461 9.903024 5.605945 7.126365 25 C 4.977761 7.982925 8.964905 4.467691 6.102914 26 C 5.259497 2.373014 3.623582 2.356324 3.013413 27 C 6.418112 3.622230 2.346423 2.646540 3.655730 28 C 7.587479 4.076257 1.342347 4.031677 4.673272 29 C 7.833085 3.615181 2.350270 4.944158 5.147455 30 C 6.919186 2.342432 3.607214 4.794723 4.710794 31 C 5.598939 1.353145 4.065700 3.683530 3.680833 32 H 7.988154 6.923588 6.819324 4.781735 3.122521 33 H 6.778659 3.420470 5.031733 4.284729 2.135277 34 H 4.104729 4.776692 5.736383 0.976743 3.226659 35 H 2.842042 2.284636 6.223756 3.354870 4.113399 36 H 2.448293 7.240439 10.601747 6.041253 6.839114 37 H 4.419989 8.731503 11.360849 6.578592 7.294779 38 H 6.767158 10.808598 12.676631 7.983882 8.800373 39 H 7.118229 9.742147 9.741282 5.792630 7.451160 40 H 4.921299 7.361786 7.953652 3.615751 5.600729 41 H 6.556094 4.511077 2.589298 2.247398 3.768671 42 H 8.866828 4.503122 2.594368 5.988347 6.116451 43 H 7.359818 2.554423 4.507282 5.764140 5.441631 44 H 4.149898 2.310158 6.143989 3.358791 2.072647 45 H 3.491401 3.838471 6.765822 2.722264 2.042161 46 H 4.205782 4.649471 5.472874 2.618297 5.172280 47 H 3.463369 4.388215 6.570837 3.938014 5.954073 48 H 4.608653 3.470421 4.877692 3.354516 5.254031 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432706 6.421981 0.000000 9 N 9.167888 11.250892 7.627893 0.000000 10 C 1.320751 1.357191 5.724959 9.937437 0.000000 11 C 2.201712 1.320922 5.658059 11.327540 2.085035 12 C 2.430045 3.599430 3.369506 10.037841 3.468639 13 C 3.295636 4.406514 2.967147 10.005784 4.286204 14 C 4.604419 5.890077 2.476140 10.045525 5.721691 15 C 5.732891 6.922341 3.169620 10.357282 6.774188 16 C 4.703132 6.422222 1.304069 8.888479 5.974160 17 C 6.016665 8.029658 2.305341 7.756307 7.332727 18 C 5.229317 7.356199 1.377481 6.858899 6.534018 19 C 8.234072 10.375682 6.482781 1.162331 9.088840 20 C 5.617023 7.854543 2.461083 5.390125 6.837875 21 C 6.532518 8.786155 3.730603 4.829831 7.710098 22 C 7.256532 9.507072 4.874956 3.508159 8.325507 23 C 7.178989 9.386473 5.085958 2.591288 8.153333 24 C 6.353572 8.517272 4.248165 3.509500 7.328866 25 C 5.520137 7.712374 2.867502 4.831652 6.629966 26 C 4.026906 4.366232 4.423737 11.341231 4.654997 27 C 4.401383 4.470751 5.181131 11.509712 4.777752 28 C 5.487580 5.048505 6.530433 12.823739 5.627090 29 C 6.179169 5.509489 7.204390 13.913099 6.302376 30 C 5.919171 5.420665 6.684940 13.783887 6.209302 31 C 4.911721 4.869181 5.359638 12.563992 5.435424 32 H 2.099964 2.150013 6.343736 9.637439 1.081812 33 H 3.230455 2.148390 6.153127 12.272729 3.145201 34 H 3.239208 5.016507 1.915226 8.159881 4.374940 35 H 5.082500 6.127470 3.320759 10.942018 6.139299 36 H 6.885773 8.919600 3.349169 7.712395 8.186271 37 H 6.903077 9.112988 4.071772 5.633643 8.106163 38 H 8.089253 10.321523 5.833801 3.489793 9.127148 39 H 6.612063 8.660216 4.888191 3.492684 7.465506 40 H 5.106270 7.190683 2.519933 5.646308 6.192197 41 H 4.190424 4.534425 4.924463 10.702247 4.578472 42 H 7.127008 6.235606 8.277836 14.915010 7.128099 43 H 6.715612 6.093730 7.445780 14.696241 6.979269 44 H 3.257739 3.958141 4.082530 10.968944 4.115929 45 H 2.515375 4.185040 2.759197 9.212360 3.745352 46 H 5.631217 6.950420 2.986334 9.629685 6.655985 47 H 6.631676 7.912923 3.468296 10.537647 7.735495 48 H 6.078913 6.931771 4.176433 11.319066 6.977640 11 12 13 14 15 11 C 0.000000 12 C 2.521872 0.000000 13 C 3.376534 1.552397 0.000000 14 C 4.787700 2.542295 1.564006 0.000000 15 C 5.880979 3.914509 2.559521 1.532902 0.000000 16 C 5.443590 2.965457 2.519294 1.503169 2.479273 17 C 7.205469 4.782404 4.812480 3.912269 4.669819 18 C 6.664829 4.379527 4.265429 3.667799 4.343454 19 C 10.365985 8.961034 8.922409 8.914775 9.256526 20 C 7.379214 5.359552 5.278038 4.930212 5.474255 21 C 8.372974 6.405215 6.524670 6.142690 6.763628 22 C 9.251425 7.484153 7.590653 7.340289 7.878856 23 C 9.248101 7.672093 7.623012 7.538120 7.927632 24 C 8.357953 6.825587 6.590670 6.593845 6.867446 25 C 7.380969 5.626812 5.335133 5.232165 5.557870 26 C 3.298507 2.514215 1.523577 2.534634 2.995325 27 C 3.715530 3.581480 2.532380 3.619858 3.661984 28 C 4.379184 4.721707 3.806811 4.767104 4.655391 29 C 4.687709 5.080769 4.350507 5.121815 5.094898 30 C 4.358260 4.392345 3.848281 4.420286 4.636205 31 C 3.667636 3.108356 2.562043 3.123454 3.614980 32 H 3.129842 4.455190 5.212035 6.625423 7.624779 33 H 1.081178 2.857386 3.579644 4.861530 5.901348 34 H 4.378952 2.657121 1.921960 2.475971 3.068860 35 H 4.904645 2.737496 2.167646 1.093602 2.154212 36 H 8.124724 5.740400 5.871779 4.948578 5.669380 37 H 8.619757 6.560869 6.817950 6.309400 7.041047 38 H 10.091736 8.347295 8.553610 8.271855 8.857512 39 H 8.603966 7.281086 6.931201 7.069755 7.210110 40 H 6.826462 5.136049 4.615941 4.606997 4.786438 41 H 4.003440 3.821819 2.723783 3.860112 3.813777 42 H 5.520007 6.128684 5.434352 6.172796 6.059304 43 H 5.007391 5.073218 4.697539 5.095314 5.349517 44 H 2.723473 1.091316 2.188170 2.813055 4.223483 45 H 3.300829 1.091452 2.176489 2.731043 4.174186 46 H 6.060761 4.218441 2.781335 2.167862 1.092443 47 H 6.834320 4.708121 3.511275 2.170683 1.092973 48 H 5.862036 4.237242 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735482 6.607681 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719647 3.026243 2.501491 3.716134 1.402242 22 C 5.975445 4.403587 3.772379 2.451177 2.423296 23 C 6.322857 5.203691 4.267626 1.428957 2.798839 24 C 5.540656 4.941976 3.762320 2.451604 2.423591 25 C 4.157489 3.762158 2.485095 3.717190 1.401621 26 C 3.860761 6.240901 5.750923 10.286365 6.758528 27 C 4.869056 7.231766 6.548129 10.520071 7.364669 28 C 6.123420 8.524277 7.900751 11.855020 8.744371 29 C 6.573607 8.983663 8.547367 12.904733 9.541988 30 C 5.868580 8.213064 7.959342 12.724444 9.089804 31 C 4.527047 6.851260 6.606911 11.483766 7.761482 32 H 6.758527 7.930710 7.043812 8.882574 7.136749 33 H 5.722539 7.619978 7.213246 11.281424 8.075562 34 H 2.430955 4.179087 3.163857 7.097584 3.775255 35 H 2.118737 4.261010 4.330079 9.797716 5.699552 36 H 3.489918 1.080586 2.214891 6.603708 2.938925 37 H 4.826191 2.738202 2.728272 4.581820 2.162382 38 H 6.863471 5.067056 4.646696 2.673227 3.406842 39 H 6.182874 5.881437 4.632027 2.674419 3.407154 40 H 3.778451 4.032860 2.685237 4.591847 2.151398 41 H 4.886261 7.128789 6.269240 9.755600 6.899046 42 H 7.638087 10.050613 9.624049 13.922550 10.612540 43 H 6.513910 8.773878 8.661449 13.618664 9.866638 44 H 3.379846 5.136011 5.003906 9.876009 6.124087 45 H 2.551912 3.918846 3.530736 8.121786 4.475408 46 H 2.763979 4.793451 4.183914 8.566040 5.079268 47 H 2.689683 4.480798 4.392781 9.428153 5.578142 48 H 3.434282 5.703980 5.399762 10.234440 6.521948 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426821 1.400862 0.000000 25 C 2.414528 2.788911 2.410298 1.385655 0.000000 26 C 8.032257 9.073205 9.026370 7.917265 6.706576 27 C 8.697563 9.605108 9.358695 8.136137 7.051322 28 C 10.080356 10.988219 10.717690 9.473449 8.413014 29 C 10.841532 11.849049 11.704909 10.515433 9.373681 30 C 10.323888 11.431277 11.449936 10.355104 9.124456 31 C 8.970090 10.101233 10.181092 9.138481 7.876129 32 H 7.917249 8.365100 8.089099 7.319481 6.812137 33 H 9.096749 10.059821 10.113531 9.206199 8.149331 34 H 5.106751 6.000217 5.844640 4.726410 3.533579 35 H 6.800756 8.070079 8.397958 7.541051 6.166343 36 H 2.928515 4.248982 5.272023 5.286252 4.290065 37 H 1.085087 2.132821 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158354 3.409018 3.873519 39 H 3.873716 3.409324 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394009 2.142933 1.084233 41 H 8.249611 9.042508 8.664810 7.390214 6.406708 42 H 11.918944 12.915470 12.742527 11.532533 10.412691 43 H 11.054222 12.213820 12.315568 11.266707 10.003443 44 H 7.090880 8.248171 8.557977 7.779318 6.543225 45 H 5.418983 6.518631 6.814167 6.092883 4.902393 46 H 6.434515 7.421073 7.300056 6.144444 4.914854 47 H 6.773542 7.929193 8.084592 7.121584 5.810547 48 H 7.826554 8.928637 8.928150 7.816276 6.534874 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395957 2.380279 2.723385 2.395500 1.384939 32 H 5.626323 5.611821 6.434449 7.199664 7.211730 33 H 3.139081 3.651107 4.059727 4.058429 3.592999 34 H 3.193686 3.609097 4.993778 5.875526 5.632160 35 H 2.761126 4.038796 4.995883 5.052049 4.099010 36 H 7.294960 8.307921 9.595262 10.023949 9.208584 37 H 8.336546 9.142960 10.512600 11.160015 10.517952 38 H 10.052540 10.629936 12.015195 12.846588 12.382720 39 H 8.139590 8.173560 9.456774 10.591358 10.572973 40 H 5.885276 6.113551 7.452917 8.462773 8.305572 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411440 3.870182 3.380227 2.164331 1.084429 44 H 2.738362 3.986808 4.924685 4.980568 4.046573 45 H 3.459715 4.486825 5.711446 6.134234 5.429871 46 H 3.321291 3.651945 4.734078 5.439957 5.222887 47 H 4.004646 4.723695 5.636629 5.958196 5.404402 48 H 2.663038 3.187347 3.924798 4.234172 3.847350 31 32 33 34 35 31 C 0.000000 32 H 6.474750 0.000000 33 H 3.096633 4.161173 0.000000 34 H 4.431781 5.006260 4.955043 0.000000 35 H 2.827929 7.117712 4.774112 3.479570 0.000000 36 H 7.848880 8.734543 8.544536 5.221371 5.204330 37 H 9.140954 8.379675 9.278488 5.636672 6.814512 38 H 11.036724 9.124286 10.903869 7.024781 8.939327 39 H 9.433582 7.367215 9.477059 5.013433 8.079076 40 H 7.116477 6.442430 7.555921 2.745142 5.623861 41 H 3.368759 5.269181 4.209885 3.169422 4.519594 42 H 3.389588 7.981388 4.825444 6.929591 6.059130 43 H 2.135596 8.002044 4.102807 6.553201 4.570974 44 H 2.802975 5.152988 2.684247 3.639717 2.561262 45 H 4.102920 4.594120 3.789915 2.552692 3.023435 46 H 4.246933 7.399140 6.235495 2.645294 3.062039 47 H 4.425973 8.583120 6.822661 3.878725 2.513590 48 H 3.064512 7.871971 5.722024 3.742023 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306227 0.000000 38 H 4.708671 2.457352 0.000000 39 H 6.300853 4.958543 4.304358 0.000000 40 H 4.762388 4.299320 4.957737 2.473260 0.000000 41 H 8.205808 8.805921 10.089083 7.325654 5.423830 42 H 11.086977 12.243195 13.918278 11.567056 9.481671 43 H 9.720082 11.164968 13.133967 11.536909 9.226418 44 H 6.026945 7.105340 9.057748 8.292708 6.097773 45 H 4.824254 5.524353 7.339445 6.662750 4.587132 46 H 5.804904 6.869973 8.446131 6.371983 4.036507 47 H 5.371492 6.958554 8.857931 7.541269 5.154902 48 H 6.700660 8.106385 9.918049 8.081854 5.697036 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953018 2.522812 0.000000 44 H 4.472759 5.980394 4.525141 0.000000 45 H 4.562843 7.193157 6.080592 1.772827 0.000000 46 H 3.490850 6.395496 6.058333 4.762408 4.401567 47 H 4.892010 6.872571 5.984578 4.908076 4.821359 48 H 3.550087 5.131424 4.545187 4.413758 4.734834 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305668 0.0724291 0.0656208 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9869226198 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= -0.000021 -0.000003 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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1113. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 1650 1458. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1113. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 1101 308. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 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 -0.000000098 0.000000020 -0.000000045 2 9 0.000000198 0.000000702 0.000000387 3 9 0.000000119 0.000000855 0.000000167 4 8 0.000000002 0.000000108 -0.000000091 5 7 0.000000052 -0.000000025 0.000000567 6 7 0.000000290 -0.000000244 0.000000454 7 7 0.000000375 -0.000000034 0.000000818 8 7 -0.000000136 -0.000000096 -0.000000312 9 7 -0.000000450 -0.000001483 -0.000000808 10 6 0.000000260 -0.000000259 0.000000579 11 6 0.000000365 0.000000100 0.000000713 12 6 0.000000298 0.000000070 0.000000315 13 6 0.000000095 0.000000370 0.000000149 14 6 -0.000000009 0.000000294 -0.000000041 15 6 -0.000000125 0.000000525 -0.000000248 16 6 0.000000006 0.000000047 -0.000000139 17 6 -0.000000150 -0.000000208 -0.000000340 18 6 -0.000000182 -0.000000376 -0.000000150 19 6 -0.000000249 -0.000001390 -0.000000590 20 6 -0.000000216 -0.000000565 -0.000000365 21 6 -0.000000255 -0.000000793 -0.000000484 22 6 -0.000000289 -0.000001035 -0.000000505 23 6 -0.000000363 -0.000001043 -0.000000538 24 6 -0.000000332 -0.000000811 -0.000000689 25 6 -0.000000234 -0.000000596 -0.000000495 26 6 0.000000164 0.000000515 0.000000185 27 6 0.000000098 0.000000559 0.000000158 28 6 0.000000102 0.000000823 0.000000232 29 6 0.000000238 0.000001003 0.000000365 30 6 0.000000237 0.000000953 0.000000454 31 6 0.000000169 0.000000757 0.000000304 32 1 0.000000268 -0.000000432 0.000000643 33 1 0.000000341 0.000000353 0.000000752 34 1 -0.000000045 -0.000000043 -0.000000038 35 1 0.000000059 0.000000479 0.000000062 36 1 -0.000000120 -0.000000399 -0.000000285 37 1 -0.000000171 -0.000000806 -0.000000340 38 1 -0.000000281 -0.000001232 -0.000000496 39 1 -0.000000313 -0.000000850 -0.000000629 40 1 -0.000000241 -0.000000416 -0.000000459 41 1 0.000000031 0.000000434 0.000000056 42 1 0.000000253 0.000001187 0.000000433 43 1 0.000000285 0.000001115 0.000000538 44 1 0.000000228 0.000000222 0.000000449 45 1 0.000000101 -0.000000042 0.000000319 46 1 -0.000000151 0.000000421 -0.000000384 47 1 -0.000000157 0.000000554 -0.000000402 48 1 -0.000000067 0.000000712 -0.000000225 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001483 RMS 0.000000479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000131 RMS 0.000000028 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= -4.77D-11 DEPred=-7.17D-12 R= 6.66D+00 Trust test= 6.66D+00 RLast= 5.78D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00208 0.00314 0.00342 0.00420 0.00693 Eigenvalues --- 0.00849 0.00956 0.01331 0.01483 0.01655 Eigenvalues --- 0.01805 0.01915 0.02037 0.02072 0.02078 Eigenvalues --- 0.02139 0.02150 0.02169 0.02184 0.02194 Eigenvalues --- 0.02203 0.02211 0.02219 0.02236 0.02242 Eigenvalues --- 0.02261 0.02269 0.02286 0.02295 0.02405 Eigenvalues --- 0.02449 0.02500 0.03199 0.04546 0.04780 Eigenvalues --- 0.04888 0.05064 0.05448 0.05546 0.05598 Eigenvalues --- 0.05845 0.05929 0.06537 0.06701 0.07449 Eigenvalues --- 0.07472 0.08510 0.08659 0.09840 0.12720 Eigenvalues --- 0.14921 0.15364 0.15819 0.15903 0.15961 Eigenvalues --- 0.15993 0.16001 0.16002 0.16010 0.16019 Eigenvalues --- 0.16028 0.16098 0.16137 0.16943 0.18126 Eigenvalues --- 0.19091 0.19489 0.20764 0.21668 0.22109 Eigenvalues --- 0.22191 0.22859 0.23070 0.23505 0.23795 Eigenvalues --- 0.24234 0.24562 0.24804 0.24900 0.25010 Eigenvalues --- 0.25114 0.25378 0.25755 0.26233 0.26706 Eigenvalues --- 0.27493 0.28591 0.29548 0.29970 0.30756 Eigenvalues --- 0.32719 0.33564 0.34462 0.34500 0.34552 Eigenvalues --- 0.34685 0.34731 0.34786 0.35066 0.35349 Eigenvalues --- 0.35419 0.35446 0.35482 0.35496 0.35556 Eigenvalues --- 0.35679 0.35915 0.35996 0.36440 0.37006 Eigenvalues --- 0.39749 0.40964 0.41539 0.42242 0.42531 Eigenvalues --- 0.42975 0.44035 0.45490 0.45689 0.46795 Eigenvalues --- 0.46915 0.46964 0.47452 0.47718 0.47839 Eigenvalues --- 0.48076 0.48761 0.49269 0.51544 0.51823 Eigenvalues --- 0.52971 0.54203 0.54352 0.56791 0.59576 Eigenvalues --- 0.62415 0.68012 1.26607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 250 249 248 247 246 245 244 243 242 241 RFO step: Lambda=-1.37548280D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08477189D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001376 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 0.00000 0.00000 0.00000 0.00000 3.27903 R2 3.23777 -0.00000 0.00000 -0.00000 -0.00000 3.23777 R3 2.55707 0.00000 0.00000 0.00000 0.00000 2.55707 R4 2.53667 0.00000 0.00000 0.00000 0.00000 2.53667 R5 2.64916 0.00000 0.00000 0.00000 0.00000 2.64916 R6 1.84578 0.00000 0.00000 0.00000 0.00000 1.84578 R7 2.54818 0.00000 0.00000 0.00000 0.00000 2.54818 R8 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R9 2.72919 -0.00000 0.00000 -0.00000 -0.00000 2.72919 R10 2.49586 -0.00000 0.00000 -0.00000 -0.00000 2.49586 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49618 0.00000 0.00000 -0.00000 -0.00000 2.49618 R13 2.46433 -0.00000 0.00000 -0.00000 -0.00000 2.46433 R14 2.60306 0.00000 0.00000 0.00000 0.00000 2.60306 R15 2.19649 -0.00000 0.00000 -0.00000 -0.00000 2.19649 R16 2.04433 -0.00000 0.00000 -0.00000 -0.00000 2.04433 R17 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R18 2.93360 -0.00000 0.00000 -0.00000 -0.00000 2.93360 R19 2.06229 -0.00000 0.00000 0.00000 0.00000 2.06229 R20 2.06255 0.00000 0.00000 0.00000 0.00000 2.06255 R21 2.95554 0.00000 0.00000 0.00000 0.00000 2.95554 R22 2.87914 0.00000 0.00000 0.00000 0.00000 2.87914 R23 2.89676 -0.00000 0.00000 -0.00000 -0.00000 2.89676 R24 2.84058 0.00000 0.00000 -0.00000 -0.00000 2.84058 R25 2.06661 0.00000 0.00000 -0.00000 -0.00000 2.06661 R26 2.06442 0.00000 0.00000 -0.00000 -0.00000 2.06442 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59095 -0.00000 0.00000 -0.00000 -0.00000 2.59094 R30 2.04201 -0.00000 0.00000 0.00000 0.00000 2.04201 R31 2.77577 -0.00000 0.00000 -0.00000 -0.00000 2.77577 R32 2.70034 0.00000 0.00000 0.00000 0.00000 2.70034 R33 2.64985 -0.00000 0.00000 -0.00000 -0.00000 2.64985 R34 2.64868 0.00000 0.00000 0.00000 0.00000 2.64868 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05052 -0.00000 0.00000 0.00000 0.00000 2.05052 R37 2.64918 0.00000 0.00000 -0.00000 -0.00000 2.64918 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64725 0.00000 0.00000 0.00000 0.00000 2.64725 R40 2.61851 0.00000 0.00000 -0.00000 -0.00000 2.61851 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 2.63625 -0.00000 0.00000 -0.00000 -0.00000 2.63625 R44 2.63798 0.00000 0.00000 0.00000 0.00000 2.63798 R45 2.61936 0.00000 0.00000 0.00000 0.00000 2.61936 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61876 -0.00000 0.00000 -0.00000 -0.00000 2.61876 R48 2.62818 0.00000 0.00000 0.00000 0.00000 2.62818 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61715 -0.00000 0.00000 -0.00000 -0.00000 2.61715 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56465 -0.00000 0.00000 -0.00000 -0.00000 1.56465 A2 1.85758 0.00000 0.00000 0.00000 0.00000 1.85758 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.11036 0.00000 0.00000 0.00000 0.00000 2.11036 A5 2.25826 -0.00000 0.00000 -0.00000 -0.00000 2.25826 A6 1.78747 0.00000 0.00000 -0.00000 -0.00000 1.78747 A7 1.78454 -0.00000 0.00000 -0.00000 -0.00000 1.78454 A8 1.96018 0.00000 0.00000 -0.00000 -0.00000 1.96018 A9 2.01053 0.00000 0.00000 0.00000 0.00000 2.01053 A10 2.12142 -0.00000 0.00000 -0.00000 -0.00000 2.12142 A11 2.15121 -0.00000 0.00000 -0.00000 -0.00000 2.15121 A12 1.92827 0.00000 0.00000 0.00000 0.00000 1.92827 A13 2.14580 -0.00000 0.00000 -0.00000 -0.00000 2.14580 A14 2.20906 -0.00000 0.00000 -0.00000 -0.00000 2.20906 A15 1.96613 0.00000 0.00000 0.00000 0.00000 1.96613 A16 1.90001 -0.00000 0.00000 -0.00000 -0.00000 1.90001 A17 1.85811 -0.00000 0.00000 0.00000 0.00000 1.85811 A18 1.92877 -0.00000 0.00000 -0.00000 -0.00000 1.92877 A19 1.91261 -0.00000 0.00000 0.00000 0.00000 1.91261 A20 1.89580 -0.00000 0.00000 -0.00000 -0.00000 1.89580 A21 1.91772 0.00000 0.00000 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0.00000 0.00000 0.01441 D103 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D104 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D105 -0.01260 -0.00000 0.00000 -0.00000 -0.00000 -0.01260 D106 3.12607 -0.00000 0.00000 -0.00000 -0.00000 3.12606 D107 -3.13848 -0.00000 0.00000 0.00000 0.00000 -3.13848 D108 0.00019 -0.00000 0.00000 0.00000 0.00000 0.00019 D109 3.14106 -0.00000 0.00000 -0.00000 -0.00000 3.14106 D110 -0.00037 -0.00000 0.00000 -0.00000 -0.00000 -0.00037 D111 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D112 -3.14090 0.00000 0.00000 0.00000 0.00000 -3.14090 D113 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14117 D114 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D115 0.00026 -0.00000 0.00000 -0.00000 -0.00000 0.00026 D116 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D117 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D118 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D120 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D121 3.13842 0.00000 0.00000 -0.00000 -0.00000 3.13842 D122 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D123 -0.00389 0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14058 0.00000 0.00000 -0.00000 -0.00000 3.14058 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 0.000014 0.000004 NO Predicted change in Energy=-4.675823D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963930 7.975235 6.692538 2 9 0 -2.001262 10.812193 2.800645 3 9 0 2.380793 9.369815 -0.041608 4 8 0 1.081695 8.427955 4.472777 5 7 0 1.113059 11.199951 5.092891 6 7 0 2.115475 10.928002 5.952828 7 7 0 2.702488 12.609296 4.559579 8 7 0 -0.488442 7.381186 6.490046 9 7 0 3.763520 4.213865 11.973990 10 6 0 3.041951 11.797873 5.593178 11 6 0 1.480424 12.199217 4.271086 12 6 0 -0.110830 10.433497 5.113689 13 6 0 -0.055747 9.193709 4.181044 14 6 0 -1.351871 8.340592 4.376921 15 6 0 -1.362349 7.116074 3.454838 16 6 0 -1.474215 7.892839 5.806629 17 6 0 -2.183560 7.277739 8.049043 18 6 0 -0.863940 7.032997 7.768803 19 6 0 2.979740 4.694532 11.262891 20 6 0 0.123598 6.439555 8.679947 21 6 0 -0.114767 6.363663 10.059695 22 6 0 0.815699 5.790175 10.909670 23 6 0 2.015253 5.284743 10.389201 24 6 0 2.268871 5.362421 9.013680 25 6 0 1.328758 5.935251 8.172199 26 6 0 0.065415 9.648017 2.731833 27 6 0 1.181928 9.294130 1.974005 28 6 0 1.294468 9.726224 0.661789 29 6 0 0.328220 10.510803 0.052516 30 6 0 -0.790361 10.871021 0.796339 31 6 0 -0.900856 10.438656 2.107409 32 1 0 3.995474 11.851801 6.101314 33 1 0 0.834186 12.593234 3.499027 34 1 0 0.907117 7.988419 5.327388 35 1 0 -2.211777 8.973380 4.140052 36 1 0 -2.733602 7.070145 8.955699 37 1 0 -1.028466 6.771478 10.479523 38 1 0 0.624291 5.738297 11.976023 39 1 0 3.197546 4.971600 8.611795 40 1 0 1.519895 5.989472 7.106325 41 1 0 1.956954 8.682332 2.418512 42 1 0 0.450738 10.829930 -0.976323 43 1 0 -1.578963 11.482783 0.372261 44 1 0 -0.940223 11.085495 4.834445 45 1 0 -0.254947 10.108838 6.145723 46 1 0 -0.479319 6.499204 3.636941 47 1 0 -2.254898 6.511466 3.634824 48 1 0 -1.362589 7.423912 2.406343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911403 0.000000 3 F 8.709743 5.418604 0.000000 4 O 4.636741 4.240901 4.791078 0.000000 5 N 5.438703 3.886353 5.596394 2.840685 0.000000 6 N 5.921684 5.186250 6.199322 3.083745 1.348438 7 N 7.624455 5.333731 5.636368 4.485322 2.190196 8 N 2.553808 5.260429 7.406056 2.762323 4.370334 9 N 9.343459 12.685460 13.148016 9.012154 10.157749 10 C 7.203593 5.848401 6.171175 4.056384 2.080486 11 C 6.592247 4.025937 5.235982 3.797642 1.344936 12 C 4.083625 3.011198 5.823804 2.419728 1.444226 13 C 4.031105 2.882711 4.878374 1.401878 2.494510 14 C 2.845048 3.002527 5.874987 2.437019 3.842451 15 C 3.712939 3.807555 5.596034 2.954755 5.048654 16 C 1.735187 4.223310 7.158520 2.932265 4.259155 17 C 1.713355 6.330188 9.522013 4.977405 5.915258 18 C 2.540889 6.344952 8.774482 4.073719 5.332217 19 C 8.184030 11.569173 12.247804 7.977886 9.158268 20 C 3.980067 7.628970 9.473483 4.750996 6.042133 21 C 4.696024 8.720211 10.830563 6.075070 7.040339 22 C 6.069950 9.945462 11.627288 6.961482 7.949152 23 C 6.759905 10.211330 11.208176 6.764272 7.990903 24 C 6.292591 9.302465 9.903028 5.605950 7.126377 25 C 4.977760 7.982930 8.964910 4.467698 6.102927 26 C 5.259496 2.373014 3.623582 2.356324 3.013412 27 C 6.418113 3.622230 2.346423 2.646539 3.655729 28 C 7.587479 4.076257 1.342347 4.031676 4.673270 29 C 7.833086 3.615181 2.350270 4.944157 5.147454 30 C 6.919186 2.342432 3.607214 4.794723 4.710793 31 C 5.598939 1.353145 4.065700 3.683530 3.680832 32 H 7.988154 6.923586 6.819306 4.781732 3.122521 33 H 6.778650 3.420469 5.031751 4.284741 2.135278 34 H 4.104730 4.776693 5.736383 0.976743 3.226661 35 H 2.842043 2.284636 6.223756 3.354870 4.113399 36 H 2.448293 7.240437 10.601748 6.041252 6.839107 37 H 4.419990 8.731487 11.360836 6.578578 7.294745 38 H 6.767159 10.808585 12.676620 7.983870 8.800345 39 H 7.118228 9.742156 9.741292 5.792641 7.451184 40 H 4.921297 7.361797 7.953666 3.615769 5.600760 41 H 6.556094 4.511077 2.589298 2.247397 3.768669 42 H 8.866829 4.503122 2.594367 5.988346 6.116449 43 H 7.359817 2.554423 4.507282 5.764140 5.441629 44 H 4.149892 2.310159 6.143989 3.358791 2.072646 45 H 3.491397 3.838473 6.765822 2.722265 2.042161 46 H 4.205785 4.649471 5.472875 2.618294 5.172280 47 H 3.463374 4.388216 6.570840 3.938013 5.954073 48 H 4.608656 3.470421 4.877695 3.354515 5.254031 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432707 6.421983 0.000000 9 N 9.167883 11.250890 7.627892 0.000000 10 C 1.320751 1.357191 5.724961 9.937434 0.000000 11 C 2.201712 1.320922 5.658060 11.327538 2.085035 12 C 2.430045 3.599429 3.369504 10.037836 3.468639 13 C 3.295632 4.406515 2.967146 10.005781 4.286201 14 C 4.604417 5.890078 2.476140 10.045524 5.721691 15 C 5.732887 6.922343 3.169619 10.357282 6.774186 16 C 4.703133 6.422223 1.304069 8.888479 5.974162 17 C 6.016663 8.029653 2.305341 7.756307 7.332725 18 C 5.229315 7.356197 1.377481 6.858899 6.534017 19 C 8.234068 10.375681 6.482780 1.162331 9.088838 20 C 5.617019 7.854541 2.461083 5.390125 6.837873 21 C 6.532497 8.786133 3.730600 4.829831 7.710077 22 C 7.256512 9.507052 4.874954 3.508159 8.325487 23 C 7.178984 9.386472 5.085958 2.591288 8.153331 24 C 6.353585 8.517290 4.248166 3.509500 7.328884 25 C 5.520153 7.712394 2.867504 4.831652 6.629986 26 C 4.026899 4.366232 4.423737 11.341228 4.654991 27 C 4.401372 4.470751 5.181131 11.509709 4.777743 28 C 5.487569 5.048503 6.530433 12.823736 5.627079 29 C 6.179159 5.509485 7.204390 13.913096 6.302366 30 C 5.919165 5.420661 6.684939 13.783884 6.209294 31 C 4.911716 4.869178 5.359638 12.563990 5.435419 32 H 2.099964 2.150013 6.343738 9.637437 1.081812 33 H 3.230455 2.148390 6.153128 12.272726 3.145201 34 H 3.239205 5.016512 1.915226 8.159879 4.374940 35 H 5.082500 6.127469 3.320758 10.942017 6.139299 36 H 6.885771 8.919593 3.349169 7.712393 8.186268 37 H 6.903044 9.112950 4.071768 5.633644 8.106128 38 H 8.089224 10.321491 5.833798 3.489793 9.127117 39 H 6.612088 8.660251 4.888194 3.492684 7.465539 40 H 5.106304 7.190723 2.519937 5.646308 6.192236 41 H 4.190411 4.534427 4.924463 10.702244 4.578462 42 H 7.126998 6.235602 8.277836 14.915007 7.128088 43 H 6.715607 6.093725 7.445779 14.696238 6.979262 44 H 3.257741 3.958139 4.082527 10.968938 4.115929 45 H 2.515380 4.185040 2.759196 9.212354 3.745354 46 H 5.631211 6.950423 2.986333 9.629685 6.655982 47 H 6.631673 7.912925 3.468296 10.537648 7.735494 48 H 6.078908 6.931772 4.176432 11.319066 6.977637 11 12 13 14 15 11 C 0.000000 12 C 2.521871 0.000000 13 C 3.376538 1.552397 0.000000 14 C 4.787701 2.542295 1.564006 0.000000 15 C 5.880982 3.914509 2.559521 1.532902 0.000000 16 C 5.443590 2.965456 2.519293 1.503169 2.479273 17 C 7.205462 4.782398 4.812478 3.912269 4.669823 18 C 6.664825 4.379522 4.265427 3.667799 4.343456 19 C 10.365982 8.961028 8.922406 8.914774 9.256527 20 C 7.379210 5.359546 5.278035 4.930212 5.474256 21 C 8.372952 6.405197 6.524659 6.142687 6.763632 22 C 9.251405 7.484137 7.590644 7.340286 7.878859 23 C 9.248098 7.672087 7.623009 7.538119 7.927632 24 C 8.357968 6.825593 6.590674 6.593846 6.867443 25 C 7.380986 5.626821 5.335139 5.232166 5.557867 26 C 3.298511 2.514215 1.523577 2.534634 2.995326 27 C 3.715537 3.581480 2.532379 3.619859 3.661985 28 C 4.379189 4.721706 3.806811 4.767105 4.655393 29 C 4.687712 5.080768 4.350507 5.121816 5.094899 30 C 4.358261 4.392346 3.848281 4.420287 4.636207 31 C 3.667637 3.108357 2.562043 3.123455 3.614981 32 H 3.129842 4.455190 5.212032 6.625422 7.624775 33 H 1.081178 2.857385 3.579651 4.861534 5.901355 34 H 4.378958 2.657121 1.921961 2.475972 3.068860 35 H 4.904645 2.737497 2.167647 1.093602 2.154212 36 H 8.124715 5.740394 5.871777 4.948579 5.669384 37 H 8.619720 6.560840 6.817934 6.309395 7.041053 38 H 10.091706 8.347272 8.553597 8.271851 8.857517 39 H 8.603995 7.281101 6.931210 7.069757 7.210106 40 H 6.826497 5.136070 4.615955 4.607000 4.786430 41 H 4.003447 3.821817 2.723782 3.860113 3.813778 42 H 5.520009 6.128684 5.434352 6.172797 6.059306 43 H 5.007391 5.073219 4.697539 5.095315 5.349518 44 H 2.723469 1.091316 2.188169 2.813054 4.223482 45 H 3.300827 1.091453 2.176489 2.731044 4.174186 46 H 6.060766 4.218440 2.781334 2.167862 1.092443 47 H 6.834323 4.708121 3.511275 2.170684 1.092973 48 H 5.862040 4.237242 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735481 6.607681 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719645 3.026245 2.501490 3.716134 1.402242 22 C 5.975444 4.403588 3.772379 2.451178 2.423296 23 C 6.322856 5.203691 4.267625 1.428957 2.798838 24 C 5.540657 4.941974 3.762319 2.451604 2.423591 25 C 4.157490 3.762156 2.485095 3.717191 1.401621 26 C 3.860761 6.240900 5.750921 10.286362 6.758526 27 C 4.869057 7.231766 6.548128 10.520068 7.364667 28 C 6.123421 8.524276 7.900750 11.855017 8.744369 29 C 6.573608 8.983662 8.547366 12.904730 9.541986 30 C 5.868580 8.213063 7.959341 12.724441 9.089802 31 C 4.527047 6.851258 6.606910 11.483764 7.761480 32 H 6.758529 7.930710 7.043813 8.882573 7.136749 33 H 5.722539 7.619969 7.213242 11.281422 8.075558 34 H 2.430956 4.179086 3.163856 7.097581 3.775253 35 H 2.118737 4.261010 4.330079 9.797715 5.699552 36 H 3.489918 1.080586 2.214890 6.603707 2.938924 37 H 4.826187 2.738206 2.728271 4.581821 2.162382 38 H 6.863469 5.067059 4.646696 2.673227 3.406842 39 H 6.182875 5.881435 4.632026 2.674418 3.407154 40 H 3.778453 4.032857 2.685236 4.591847 2.151397 41 H 4.886262 7.128788 6.269239 9.755597 6.899044 42 H 7.638088 10.050613 9.624048 13.922547 10.612538 43 H 6.513910 8.773877 8.661448 13.618661 9.866636 44 H 3.379843 5.136003 5.003900 9.876003 6.124080 45 H 2.551911 3.918839 3.530730 8.121780 4.475402 46 H 2.763979 4.793454 4.183916 8.566040 5.079270 47 H 2.689683 4.480804 4.392783 9.428154 5.578144 48 H 3.434282 5.703983 5.399763 10.234440 6.521949 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426822 1.400862 0.000000 25 C 2.414528 2.788912 2.410298 1.385655 0.000000 26 C 8.032248 9.073196 9.026367 7.917269 6.706581 27 C 8.697554 9.605100 9.358693 8.136142 7.051328 28 C 10.080347 10.988211 10.717688 9.473453 8.413020 29 C 10.841524 11.849040 11.704906 10.515437 9.373686 30 C 10.323879 11.431269 11.449933 10.355109 9.124461 31 C 8.970081 10.101224 10.181089 9.138485 7.876135 32 H 7.917229 8.365081 8.089098 7.319501 6.812158 33 H 9.096726 10.059801 10.113528 9.206214 8.149347 34 H 5.106742 6.000209 5.844637 4.726414 3.533586 35 H 6.800753 8.070076 8.397957 7.541053 6.166345 36 H 2.928518 4.248984 5.272021 5.286248 4.290061 37 H 1.085087 2.132821 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158354 3.409018 3.873519 39 H 3.873716 3.409324 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394009 2.142933 1.084233 41 H 8.249602 9.042500 8.664807 7.390219 6.406714 42 H 11.918936 12.915462 12.742525 11.532537 10.412696 43 H 11.054213 12.213811 12.315566 11.266711 10.003448 44 H 7.090861 8.248154 8.557971 7.779323 6.543232 45 H 5.418963 6.518613 6.814161 6.092889 4.902402 46 H 6.434520 7.421077 7.300056 6.144440 4.914849 47 H 6.773550 7.929201 8.084593 7.121579 5.810541 48 H 7.826556 8.928639 8.928151 7.816274 6.534871 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395957 2.380279 2.723385 2.395500 1.384939 32 H 5.626316 5.611809 6.434434 7.199651 7.211720 33 H 3.139092 3.651124 4.059744 4.058443 3.593007 34 H 3.193686 3.609097 4.993778 5.875526 5.632160 35 H 2.761126 4.038796 4.995883 5.052050 4.099010 36 H 7.294959 8.307920 9.595262 10.023949 9.208584 37 H 8.336531 9.142945 10.512585 11.160001 10.517937 38 H 10.052527 10.629924 12.015182 12.846575 12.382708 39 H 8.139599 8.173570 9.456784 10.591368 10.572982 40 H 5.885290 6.113566 7.452930 8.462785 8.305584 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411440 3.870182 3.380227 2.164331 1.084430 44 H 2.738362 3.986807 4.924685 4.980568 4.046574 45 H 3.459716 4.486824 5.711446 6.134234 5.429872 46 H 3.321291 3.651946 4.734080 5.439958 5.222887 47 H 4.004647 4.723697 5.636631 5.958198 5.404404 48 H 2.663039 3.187349 3.924801 4.234174 3.847352 31 32 33 34 35 31 C 0.000000 32 H 6.474743 0.000000 33 H 3.096640 4.161173 0.000000 34 H 4.431781 5.006259 4.955052 0.000000 35 H 2.827929 7.117711 4.774112 3.479570 0.000000 36 H 7.848879 8.734542 8.544524 5.221370 5.204331 37 H 9.140939 8.379640 9.278450 5.636659 6.814506 38 H 11.036711 9.124255 10.903838 7.024770 8.939323 39 H 9.433591 7.367250 9.477087 5.013442 8.079079 40 H 7.116490 6.442471 7.555955 2.745160 5.623865 41 H 3.368759 5.269167 4.209902 3.169421 4.519594 42 H 3.389588 7.981373 4.825457 6.929591 6.059130 43 H 2.135596 8.002035 4.102811 6.553201 4.570974 44 H 2.802976 5.152989 2.684240 3.639716 2.561261 45 H 4.102921 4.594123 3.789912 2.552692 3.023436 46 H 4.246933 7.399135 6.235505 2.645293 3.062039 47 H 4.425974 8.583117 6.822667 3.878724 2.513591 48 H 3.064513 7.871965 5.722033 3.742022 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306237 0.000000 38 H 4.708675 2.457353 0.000000 39 H 6.300848 4.958543 4.304358 0.000000 40 H 4.762382 4.299319 4.957738 2.473261 0.000000 41 H 8.205808 8.805906 10.089071 7.325664 5.423845 42 H 11.086977 12.243181 13.918266 11.567066 9.481683 43 H 9.720081 11.164953 13.133954 11.536918 9.226429 44 H 6.026938 7.105310 9.057725 8.292721 6.097792 45 H 4.824246 5.524321 7.339420 6.662765 4.587155 46 H 5.804908 6.869980 8.446137 6.371977 4.036497 47 H 5.371499 6.958567 8.857942 7.541259 5.154887 48 H 6.700663 8.106389 9.918053 8.081850 5.697030 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953018 2.522813 0.000000 44 H 4.472757 5.980394 4.525142 0.000000 45 H 4.562842 7.193157 6.080593 1.772827 0.000000 46 H 3.490851 6.395498 6.058334 4.762406 4.401566 47 H 4.892011 6.872574 5.984579 4.908075 4.821359 48 H 3.550089 5.131427 4.545188 4.413757 4.734834 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305668 0.0724291 0.0656209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9870821009 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= 0.000018 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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1662. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2414 615. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 907. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2123 320. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 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 -0.000000095 0.000000097 -0.000000216 2 9 0.000000241 0.000000690 0.000000410 3 9 0.000000136 0.000000839 0.000000160 4 8 -0.000000044 0.000000097 0.000000108 5 7 0.000000413 -0.000000023 0.000000554 6 7 0.000000101 -0.000000191 0.000000384 7 7 0.000000433 0.000000015 0.000000739 8 7 -0.000000236 -0.000000069 -0.000000214 9 7 -0.000000435 -0.000001500 -0.000000787 10 6 0.000000256 -0.000000322 0.000000714 11 6 0.000000191 0.000000093 0.000000670 12 6 0.000000111 0.000000144 0.000000396 13 6 0.000000029 0.000000198 0.000000080 14 6 -0.000000041 0.000000399 -0.000000015 15 6 -0.000000093 0.000000522 -0.000000294 16 6 0.000000119 0.000000044 -0.000000057 17 6 -0.000000158 -0.000000304 -0.000000148 18 6 -0.000000012 -0.000000288 -0.000000513 19 6 -0.000000380 -0.000001300 -0.000000694 20 6 -0.000000202 -0.000000602 -0.000000385 21 6 -0.000000214 -0.000000835 -0.000000333 22 6 -0.000000273 -0.000001074 -0.000000498 23 6 -0.000000305 -0.000001061 -0.000000642 24 6 -0.000000280 -0.000000828 -0.000000511 25 6 -0.000000229 -0.000000586 -0.000000494 26 6 0.000000097 0.000000552 0.000000191 27 6 0.000000043 0.000000598 0.000000184 28 6 0.000000174 0.000000790 0.000000256 29 6 0.000000187 0.000001021 0.000000348 30 6 0.000000208 0.000000977 0.000000444 31 6 0.000000251 0.000000679 0.000000403 32 1 0.000000298 -0.000000425 0.000000651 33 1 0.000000377 0.000000319 0.000000750 34 1 -0.000000019 0.000000021 -0.000000195 35 1 0.000000055 0.000000446 0.000000061 36 1 -0.000000193 -0.000000392 -0.000000259 37 1 -0.000000209 -0.000000828 -0.000000336 38 1 -0.000000299 -0.000001248 -0.000000521 39 1 -0.000000332 -0.000000817 -0.000000644 40 1 -0.000000229 -0.000000396 -0.000000447 41 1 0.000000041 0.000000428 0.000000023 42 1 0.000000247 0.000001192 0.000000415 43 1 0.000000296 0.000001114 0.000000529 44 1 0.000000234 0.000000221 0.000000478 45 1 0.000000144 -0.000000078 0.000000247 46 1 -0.000000175 0.000000404 -0.000000387 47 1 -0.000000154 0.000000565 -0.000000395 48 1 -0.000000074 0.000000702 -0.000000214 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001500 RMS 0.000000480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000118 RMS 0.000000031 Search for a local minimum. Step number 251 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 251 DE= -1.41D-11 DEPred=-4.68D-12 R= 3.01D+00 Trust test= 3.01D+00 RLast= 4.65D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00208 0.00314 0.00342 0.00420 0.00693 Eigenvalues --- 0.00849 0.00956 0.01331 0.01483 0.01655 Eigenvalues --- 0.01805 0.01915 0.02037 0.02072 0.02078 Eigenvalues --- 0.02139 0.02150 0.02169 0.02184 0.02194 Eigenvalues --- 0.02203 0.02211 0.02219 0.02236 0.02242 Eigenvalues --- 0.02261 0.02269 0.02286 0.02295 0.02405 Eigenvalues --- 0.02449 0.02500 0.03199 0.04546 0.04780 Eigenvalues --- 0.04888 0.05064 0.05448 0.05546 0.05598 Eigenvalues --- 0.05845 0.05929 0.06537 0.06701 0.07449 Eigenvalues --- 0.07472 0.08510 0.08659 0.09840 0.12720 Eigenvalues --- 0.14921 0.15364 0.15819 0.15903 0.15961 Eigenvalues --- 0.15993 0.16001 0.16002 0.16010 0.16019 Eigenvalues --- 0.16028 0.16098 0.16137 0.16943 0.18126 Eigenvalues --- 0.19091 0.19489 0.20764 0.21668 0.22109 Eigenvalues --- 0.22191 0.22859 0.23070 0.23505 0.23795 Eigenvalues --- 0.24234 0.24562 0.24804 0.24900 0.25010 Eigenvalues --- 0.25114 0.25378 0.25755 0.26233 0.26706 Eigenvalues --- 0.27493 0.28591 0.29548 0.29970 0.30756 Eigenvalues --- 0.32719 0.33564 0.34462 0.34500 0.34552 Eigenvalues --- 0.34685 0.34731 0.34786 0.35066 0.35349 Eigenvalues --- 0.35419 0.35446 0.35482 0.35496 0.35556 Eigenvalues --- 0.35679 0.35915 0.35996 0.36440 0.37006 Eigenvalues --- 0.39749 0.40964 0.41539 0.42242 0.42531 Eigenvalues --- 0.42975 0.44035 0.45490 0.45689 0.46795 Eigenvalues --- 0.46915 0.46964 0.47452 0.47718 0.47839 Eigenvalues --- 0.48076 0.48761 0.49269 0.51544 0.51823 Eigenvalues --- 0.52971 0.54203 0.54352 0.56791 0.59576 Eigenvalues --- 0.62415 0.68012 1.26607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 251 250 249 248 247 246 245 244 243 242 RFO step: Lambda=-1.57172708D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08477192D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001459 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 0.00000 0.00000 -0.00000 -0.00000 3.27903 R2 3.23777 0.00000 0.00000 0.00000 0.00000 3.23777 R3 2.55707 -0.00000 0.00000 -0.00000 -0.00000 2.55707 R4 2.53667 0.00000 0.00000 -0.00000 -0.00000 2.53667 R5 2.64916 -0.00000 0.00000 0.00000 0.00000 2.64916 R6 1.84578 -0.00000 0.00000 -0.00000 -0.00000 1.84578 R7 2.54818 -0.00000 0.00000 -0.00000 -0.00000 2.54818 R8 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R9 2.72919 0.00000 0.00000 0.00000 0.00000 2.72919 R10 2.49586 -0.00000 0.00000 0.00000 0.00000 2.49586 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49618 0.00000 0.00000 0.00000 0.00000 2.49618 R13 2.46433 -0.00000 0.00000 -0.00000 -0.00000 2.46433 R14 2.60306 -0.00000 0.00000 -0.00000 -0.00000 2.60306 R15 2.19649 -0.00000 0.00000 0.00000 0.00000 2.19649 R16 2.04433 0.00000 0.00000 0.00000 0.00000 2.04433 R17 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R18 2.93360 0.00000 0.00000 0.00000 0.00000 2.93360 R19 2.06229 -0.00000 0.00000 -0.00000 -0.00000 2.06229 R20 2.06255 -0.00000 0.00000 -0.00000 -0.00000 2.06255 R21 2.95554 -0.00000 0.00000 -0.00000 -0.00000 2.95554 R22 2.87914 -0.00000 0.00000 -0.00000 -0.00000 2.87914 R23 2.89676 0.00000 0.00000 0.00000 0.00000 2.89676 R24 2.84058 -0.00000 0.00000 0.00000 0.00000 2.84058 R25 2.06661 -0.00000 0.00000 -0.00000 -0.00000 2.06661 R26 2.06442 -0.00000 0.00000 -0.00000 -0.00000 2.06442 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06500 -0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59094 0.00000 0.00000 0.00000 0.00000 2.59095 R30 2.04201 0.00000 0.00000 0.00000 0.00000 2.04201 R31 2.77577 0.00000 0.00000 0.00000 0.00000 2.77577 R32 2.70034 -0.00000 0.00000 -0.00000 -0.00000 2.70034 R33 2.64985 0.00000 0.00000 0.00000 0.00000 2.64985 R34 2.64868 0.00000 0.00000 -0.00000 -0.00000 2.64868 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05052 0.00000 0.00000 -0.00000 -0.00000 2.05052 R37 2.64918 -0.00000 0.00000 0.00000 0.00000 2.64918 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64725 -0.00000 0.00000 -0.00000 -0.00000 2.64725 R40 2.61851 0.00000 0.00000 0.00000 0.00000 2.61851 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 2.63625 -0.00000 0.00000 -0.00000 -0.00000 2.63625 R44 2.63798 -0.00000 0.00000 -0.00000 -0.00000 2.63798 R45 2.61936 0.00000 0.00000 -0.00000 -0.00000 2.61936 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61876 0.00000 0.00000 0.00000 0.00000 2.61876 R48 2.62818 0.00000 0.00000 0.00000 0.00000 2.62818 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61715 0.00000 0.00000 0.00000 0.00000 2.61715 R51 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56465 -0.00000 0.00000 -0.00000 -0.00000 1.56465 A2 1.85758 0.00000 0.00000 -0.00000 -0.00000 1.85758 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.11036 -0.00000 0.00000 -0.00000 -0.00000 2.11036 A5 2.25826 -0.00000 0.00000 0.00000 0.00000 2.25826 A6 1.78747 0.00000 0.00000 0.00000 0.00000 1.78747 A7 1.78454 -0.00000 0.00000 0.00000 0.00000 1.78454 A8 1.96018 0.00000 0.00000 0.00000 0.00000 1.96018 A9 2.01053 -0.00000 0.00000 -0.00000 -0.00000 2.01053 A10 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A11 2.15121 -0.00000 0.00000 0.00000 0.00000 2.15121 A12 1.92827 -0.00000 0.00000 -0.00000 -0.00000 1.92827 A13 2.14580 0.00000 0.00000 0.00000 0.00000 2.14580 A14 2.20906 0.00000 0.00000 0.00000 0.00000 2.20906 A15 1.96613 -0.00000 0.00000 -0.00000 -0.00000 1.96613 A16 1.90001 0.00000 0.00000 0.00000 0.00000 1.90001 A17 1.85811 0.00000 0.00000 -0.00000 -0.00000 1.85811 A18 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A19 1.91261 0.00000 0.00000 -0.00000 -0.00000 1.91261 A20 1.89580 -0.00000 0.00000 0.00000 0.00000 1.89580 A21 1.91772 -0.00000 0.00000 -0.00000 -0.00000 1.91772 A22 1.92664 -0.00000 0.00000 0.00000 0.00000 1.92664 A23 1.87161 0.00000 0.00000 0.00000 0.00000 1.87161 A24 1.90814 0.00000 0.00000 0.00000 0.00000 1.90814 A25 1.91361 -0.00000 0.00000 0.00000 0.00000 1.91361 A26 1.92589 -0.00000 0.00000 -0.00000 -0.00000 1.92589 A27 1.94557 -0.00000 0.00000 0.00000 0.00000 1.94557 A28 1.92735 0.00000 0.00000 0.00000 0.00000 1.92735 A29 1.88481 0.00000 0.00000 0.00000 0.00000 1.88481 A30 1.91094 -0.00000 0.00000 -0.00000 -0.00000 1.91094 A31 1.90346 -0.00000 0.00000 -0.00000 -0.00000 1.90346 A32 1.89059 0.00000 0.00000 -0.00000 -0.00000 1.89059 A33 1.92333 0.00000 0.00000 0.00000 0.00000 1.92333 A34 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A35 1.93064 0.00000 0.00000 0.00000 0.00000 1.93064 A36 1.89681 -0.00000 0.00000 -0.00000 -0.00000 1.89681 A37 1.89567 -0.00000 0.00000 0.00000 0.00000 1.89567 A38 1.88984 -0.00000 0.00000 -0.00000 -0.00000 1.88984 A39 1.98237 0.00000 0.00000 0.00000 0.00000 1.98237 A40 2.14282 -0.00000 0.00000 -0.00000 -0.00000 2.14282 A41 2.15772 0.00000 0.00000 0.00000 0.00000 2.15772 A42 1.92753 -0.00000 0.00000 -0.00000 -0.00000 1.92753 A43 2.10674 0.00000 0.00000 -0.00000 -0.00000 2.10674 A44 2.24865 0.00000 0.00000 0.00000 0.00000 2.24865 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08828 0.00000 0.00000 0.00000 0.00000 2.08828 A47 2.20485 -0.00000 0.00000 -0.00000 -0.00000 2.20485 A48 2.11523 0.00000 0.00000 0.00000 0.00000 2.11523 A49 2.09293 0.00000 0.00000 0.00000 0.00000 2.09293 A50 2.07503 -0.00000 0.00000 -0.00000 -0.00000 2.07503 A51 2.10856 -0.00000 0.00000 0.00000 0.00000 2.10856 A52 2.09844 0.00000 0.00000 0.00000 0.00000 2.09844 A53 2.07604 0.00000 0.00000 -0.00000 -0.00000 2.07604 A54 2.09029 -0.00000 0.00000 0.00000 0.00000 2.09029 A55 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A56 2.09297 0.00000 0.00000 -0.00000 -0.00000 2.09297 A57 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09377 A58 2.09562 -0.00000 0.00000 0.00000 0.00000 2.09562 A59 2.09378 0.00000 0.00000 -0.00000 -0.00000 2.09378 A60 2.09023 0.00000 0.00000 -0.00000 -0.00000 2.09023 A61 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A62 2.09994 -0.00000 0.00000 -0.00000 -0.00000 2.09994 A63 2.10844 -0.00000 0.00000 0.00000 0.00000 2.10844 A64 2.08255 -0.00000 0.00000 0.00000 0.00000 2.08255 A65 2.09216 0.00000 0.00000 -0.00000 -0.00000 2.09216 A66 2.09985 0.00000 0.00000 0.00000 0.00000 2.09985 A67 2.14042 -0.00000 0.00000 -0.00000 -0.00000 2.14042 A68 2.04281 0.00000 0.00000 0.00000 0.00000 2.04281 A69 2.09460 0.00000 0.00000 0.00000 0.00000 2.09460 A70 2.08652 0.00000 0.00000 0.00000 0.00000 2.08652 A71 2.10207 -0.00000 0.00000 -0.00000 -0.00000 2.10207 A72 2.07032 0.00000 0.00000 0.00000 0.00000 2.07032 A73 2.07625 0.00000 0.00000 0.00000 0.00000 2.07626 A74 2.13661 -0.00000 0.00000 -0.00000 -0.00000 2.13661 A75 2.06268 -0.00000 0.00000 0.00000 0.00000 2.06268 A76 2.10028 0.00000 0.00000 0.00000 0.00000 2.10028 A77 2.12022 0.00000 0.00000 -0.00000 -0.00000 2.12022 A78 2.08244 -0.00000 0.00000 -0.00000 -0.00000 2.08244 A79 2.11981 -0.00000 0.00000 -0.00000 -0.00000 2.11981 A80 2.08094 0.00000 0.00000 0.00000 0.00000 2.08094 A81 2.08299 -0.00000 0.00000 -0.00000 -0.00000 2.08299 A82 2.05295 0.00000 0.00000 0.00000 0.00000 2.05295 A83 2.14724 0.00000 0.00000 0.00000 0.00000 2.14724 A84 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 A85 3.14243 0.00000 0.00000 0.00000 0.00000 3.14243 D1 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D2 3.11764 -0.00000 0.00000 -0.00000 -0.00000 3.11764 D3 0.00680 0.00000 0.00000 0.00000 0.00000 0.00680 D4 -3.11241 0.00000 0.00000 -0.00000 -0.00000 -3.11241 D5 1.26821 0.00000 0.00000 0.00000 0.00000 1.26821 D6 -0.83759 -0.00000 0.00000 0.00000 0.00000 -0.83759 D7 -2.93621 0.00000 0.00000 0.00000 0.00000 -2.93621 D8 0.00279 -0.00000 0.00000 -0.00000 -0.00000 0.00279 D9 3.11014 0.00000 0.00000 0.00000 0.00000 3.11014 D10 -0.00386 0.00000 0.00000 0.00000 0.00000 -0.00386 D11 -3.13549 -0.00000 0.00000 -0.00000 -0.00000 -3.13549 D12 -3.10744 0.00000 0.00000 -0.00000 -0.00000 -3.10744 D13 0.04412 -0.00000 0.00000 -0.00000 -0.00000 0.04412 D14 -1.56806 -0.00000 0.00000 -0.00001 -0.00001 -1.56807 D15 2.56940 -0.00000 0.00000 -0.00001 -0.00001 2.56939 D16 0.52870 -0.00000 0.00000 -0.00001 -0.00001 0.52869 D17 1.53180 -0.00000 0.00000 -0.00001 -0.00001 1.53180 D18 -0.61392 -0.00000 0.00000 -0.00001 -0.00001 -0.61393 D19 -2.65462 -0.00000 0.00000 -0.00001 -0.00001 -2.65463 D20 -0.00092 -0.00000 0.00000 -0.00000 -0.00000 -0.00092 D21 3.13317 0.00000 0.00000 0.00000 0.00000 3.13317 D22 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D23 -3.13523 0.00000 0.00000 -0.00000 -0.00000 -3.13523 D24 0.00303 -0.00000 0.00000 -0.00000 -0.00000 0.00303 D25 3.13421 0.00000 0.00000 0.00000 0.00000 3.13421 D26 -0.00791 0.00000 0.00000 0.00000 0.00000 -0.00791 D27 -3.12469 0.00000 0.00000 0.00000 0.00000 -3.12469 D28 0.01347 -0.00000 0.00000 -0.00000 -0.00000 0.01347 D29 3.14091 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-0.00000 0.01441 D103 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D104 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D105 -0.01260 0.00000 0.00000 0.00000 0.00000 -0.01260 D106 3.12606 0.00000 0.00000 0.00000 0.00000 3.12607 D107 -3.13848 0.00000 0.00000 -0.00000 -0.00000 -3.13848 D108 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D109 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D110 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D111 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D112 -3.14090 -0.00000 0.00000 -0.00000 -0.00000 -3.14090 D113 -3.14117 -0.00000 0.00000 -0.00000 -0.00000 -3.14117 D114 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D115 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D116 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D117 0.00007 -0.00000 0.00000 -0.00000 -0.00000 0.00007 D118 -3.14079 -0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D120 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D121 3.13842 0.00000 0.00000 0.00000 0.00000 3.13842 D122 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D123 -0.00389 -0.00000 0.00000 0.00000 0.00000 -0.00389 D124 3.14058 -0.00000 0.00000 -0.00000 -0.00000 3.14058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000084 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-5.084587D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963930 7.975236 6.692539 2 9 0 -2.001261 10.812197 2.800646 3 9 0 2.380786 9.369805 -0.041613 4 8 0 1.081694 8.427957 4.472778 5 7 0 1.113064 11.199952 5.092888 6 7 0 2.115473 10.928006 5.952833 7 7 0 2.702501 12.609286 4.559574 8 7 0 -0.488441 7.381192 6.490049 9 7 0 3.763520 4.213865 11.973991 10 6 0 3.041955 11.797872 5.593182 11 6 0 1.480437 12.199209 4.271076 12 6 0 -0.110828 10.433502 5.113686 13 6 0 -0.055747 9.193712 4.181044 14 6 0 -1.351872 8.340596 4.376923 15 6 0 -1.362353 7.116078 3.454842 16 6 0 -1.474214 7.892844 5.806632 17 6 0 -2.183561 7.277738 8.049044 18 6 0 -0.863940 7.032999 7.768805 19 6 0 2.979740 4.694532 11.262892 20 6 0 0.123598 6.439556 8.679949 21 6 0 -0.114779 6.363639 10.059694 22 6 0 0.815687 5.790150 10.909668 23 6 0 2.015253 5.284743 10.389202 24 6 0 2.268883 5.362445 9.013684 25 6 0 1.328769 5.935276 8.172204 26 6 0 0.065413 9.648017 2.731832 27 6 0 1.181924 9.294126 1.974002 28 6 0 1.294463 9.726218 0.661785 29 6 0 0.328215 10.510798 0.052513 30 6 0 -0.790364 10.871019 0.796337 31 6 0 -0.900857 10.438657 2.107409 32 1 0 3.995475 11.851801 6.101323 33 1 0 0.834205 12.593221 3.499010 34 1 0 0.907116 7.988423 5.327388 35 1 0 -2.211777 8.973386 4.140056 36 1 0 -2.733604 7.070142 8.955699 37 1 0 -1.028487 6.771434 10.479520 38 1 0 0.624270 5.738252 11.976019 39 1 0 3.197567 4.971643 8.611802 40 1 0 1.519916 5.989516 7.106332 41 1 0 1.956950 8.682328 2.418509 42 1 0 0.450731 10.829922 -0.976327 43 1 0 -1.578966 11.482781 0.372260 44 1 0 -0.940219 11.085501 4.834442 45 1 0 -0.254945 10.108844 6.145721 46 1 0 -0.479324 6.499206 3.636943 47 1 0 -2.254904 6.511472 3.634829 48 1 0 -1.362595 7.423916 2.406347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911406 0.000000 3 F 8.709742 5.418604 0.000000 4 O 4.636741 4.240900 4.791079 0.000000 5 N 5.438708 3.886355 5.596397 2.840682 0.000000 6 N 5.921685 5.186251 6.199336 3.083749 1.348438 7 N 7.624460 5.333735 5.636369 4.485316 2.190196 8 N 2.553808 5.260429 7.406055 2.762323 4.370332 9 N 9.343459 12.685462 13.148019 9.012157 10.157751 10 C 7.203595 5.848405 6.171188 4.056384 2.080486 11 C 6.592255 4.025940 5.235976 3.797634 1.344936 12 C 4.083630 3.011197 5.823804 2.419728 1.444226 13 C 4.031106 2.882710 4.878374 1.401878 2.494510 14 C 2.845047 3.002527 5.874986 2.437019 3.842451 15 C 3.712935 3.807554 5.596031 2.954757 5.048654 16 C 1.735187 4.223310 7.158519 2.932265 4.259155 17 C 1.713355 6.330191 9.522013 4.977406 5.915264 18 C 2.540889 6.344954 8.774482 4.073720 5.332220 19 C 8.184031 11.569175 12.247806 7.977888 9.158270 20 C 3.980068 7.628972 9.473484 4.750998 6.042136 21 C 4.696023 8.720221 10.830571 6.075079 7.040360 22 C 6.069949 9.945471 11.627296 6.961490 7.949170 23 C 6.759906 10.211333 11.208178 6.764274 7.990906 24 C 6.292592 9.302460 9.903023 5.605945 7.126362 25 C 4.977761 7.982925 8.964904 4.467690 6.102911 26 C 5.259497 2.373014 3.623582 2.356324 3.013414 27 C 6.418112 3.622230 2.346423 2.646540 3.655730 28 C 7.587479 4.076257 1.342347 4.031676 4.673272 29 C 7.833086 3.615181 2.350270 4.944158 5.147456 30 C 6.919187 2.342432 3.607214 4.794723 4.710795 31 C 5.598940 1.353145 4.065700 3.683530 3.680834 32 H 7.988154 6.923589 6.819324 4.781734 3.122521 33 H 6.778661 3.420472 5.031732 4.284728 2.135278 34 H 4.104730 4.776692 5.736383 0.976743 3.226658 35 H 2.842042 2.284636 6.223756 3.354870 4.113400 36 H 2.448293 7.240440 10.601747 6.041253 6.839114 37 H 4.419989 8.731504 11.360849 6.578593 7.294780 38 H 6.767158 10.808598 12.676632 7.983882 8.800373 39 H 7.118229 9.742147 9.741281 5.792629 7.451156 40 H 4.921299 7.361785 7.953651 3.615750 5.600725 41 H 6.556094 4.511077 2.589298 2.247398 3.768671 42 H 8.866829 4.503122 2.594368 5.988346 6.116452 43 H 7.359818 2.554423 4.507282 5.764140 5.441632 44 H 4.149901 2.310158 6.143988 3.358791 2.072647 45 H 3.491402 3.838470 6.765822 2.722264 2.042161 46 H 4.205781 4.649470 5.472873 2.618297 5.172280 47 H 3.463367 4.388215 6.570838 3.938015 5.954073 48 H 4.608652 3.470420 4.877693 3.354517 5.254031 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432704 6.421979 0.000000 9 N 9.167884 11.250887 7.627893 0.000000 10 C 1.320751 1.357191 5.724957 9.937432 0.000000 11 C 2.201712 1.320922 5.658058 11.327537 2.085035 12 C 2.430045 3.599430 3.369505 10.037840 3.468639 13 C 3.295636 4.406514 2.967147 10.005784 4.286203 14 C 4.604418 5.890077 2.476140 10.045526 5.721691 15 C 5.732891 6.922341 3.169620 10.357284 6.774187 16 C 4.703131 6.422221 1.304069 8.888479 5.974159 17 C 6.016665 8.029658 2.305341 7.756307 7.332727 18 C 5.229315 7.356198 1.377481 6.858899 6.534016 19 C 8.234069 10.375677 6.482781 1.162331 9.088835 20 C 5.617020 7.854540 2.461083 5.390125 6.837872 21 C 6.532516 8.786153 3.730603 4.829831 7.710096 22 C 7.256530 9.507070 4.874956 3.508159 8.325504 23 C 7.178985 9.386469 5.085958 2.591288 8.153329 24 C 6.353567 8.517267 4.248165 3.509501 7.328860 25 C 5.520132 7.712370 2.867502 4.831652 6.629961 26 C 4.026906 4.366233 4.423737 11.341230 4.654997 27 C 4.401383 4.470751 5.181131 11.509712 4.777752 28 C 5.487581 5.048505 6.530433 12.823739 5.627091 29 C 6.179170 5.509490 7.204390 13.913099 6.302377 30 C 5.919172 5.420667 6.684939 13.783886 6.209303 31 C 4.911721 4.869182 5.359638 12.563992 5.435425 32 H 2.099964 2.150013 6.343734 9.637432 1.081812 33 H 3.230455 2.148390 6.153126 12.272726 3.145201 34 H 3.239207 5.016505 1.915226 8.159881 4.374938 35 H 5.082500 6.127471 3.320759 10.942018 6.139299 36 H 6.885773 8.919600 3.349169 7.712395 8.186271 37 H 6.903077 9.112988 4.071772 5.633643 8.106163 38 H 8.089252 10.321522 5.833801 3.489793 9.127146 39 H 6.612057 8.660210 4.888191 3.492684 7.465499 40 H 5.106265 7.190678 2.519934 5.646308 6.192191 41 H 4.190424 4.534425 4.924463 10.702247 4.578471 42 H 7.127009 6.235608 8.277836 14.915010 7.128100 43 H 6.715613 6.093732 7.445779 14.696240 6.979270 44 H 3.257739 3.958141 4.082530 10.968944 4.115929 45 H 2.515376 4.185040 2.759197 9.212360 3.745352 46 H 5.631216 6.950420 2.986335 9.629688 6.655985 47 H 6.631675 7.912923 3.468297 10.537649 7.735495 48 H 6.078912 6.931771 4.176433 11.319068 6.977640 11 12 13 14 15 11 C 0.000000 12 C 2.521872 0.000000 13 C 3.376534 1.552397 0.000000 14 C 4.787700 2.542295 1.564006 0.000000 15 C 5.880979 3.914509 2.559521 1.532902 0.000000 16 C 5.443590 2.965458 2.519294 1.503169 2.479273 17 C 7.205470 4.782405 4.812481 3.912269 4.669819 18 C 6.664828 4.379527 4.265429 3.667799 4.343454 19 C 10.365982 8.961033 8.922409 8.914775 9.256528 20 C 7.379212 5.359551 5.278038 4.930212 5.474256 21 C 8.372973 6.405216 6.524670 6.142690 6.763629 22 C 9.251423 7.484153 7.590653 7.340289 7.878857 23 C 9.248099 7.672092 7.623011 7.538121 7.927633 24 C 8.357950 6.825586 6.590669 6.593846 6.867447 25 C 7.380966 5.626811 5.335133 5.232165 5.557872 26 C 3.298507 2.514215 1.523577 2.534634 2.995325 27 C 3.715530 3.581480 2.532380 3.619858 3.661984 28 C 4.379184 4.721707 3.806811 4.767104 4.655391 29 C 4.687710 5.080768 4.350507 5.121815 5.094897 30 C 4.358261 4.392345 3.848281 4.420286 4.636205 31 C 3.667638 3.108356 2.562043 3.123454 3.614980 32 H 3.129842 4.455190 5.212035 6.625423 7.624779 33 H 1.081178 2.857386 3.579644 4.861531 5.901348 34 H 4.378951 2.657121 1.921960 2.475972 3.068861 35 H 4.904646 2.737496 2.167646 1.093602 2.154212 36 H 8.124725 5.740401 5.871779 4.948578 5.669380 37 H 8.619757 6.560870 6.817951 6.309400 7.041047 38 H 10.091735 8.347296 8.553611 8.271855 8.857513 39 H 8.603961 7.281085 6.931200 7.069755 7.210112 40 H 6.826458 5.136047 4.615940 4.606997 4.786440 41 H 4.003439 3.821819 2.723783 3.860113 3.813777 42 H 5.520008 6.128684 5.434352 6.172796 6.059304 43 H 5.007393 5.073218 4.697539 5.095314 5.349517 44 H 2.723472 1.091316 2.188170 2.813056 4.223483 45 H 3.300829 1.091452 2.176489 2.731043 4.174186 46 H 6.060761 4.218441 2.781335 2.167862 1.092443 47 H 6.834320 4.708121 3.511275 2.170683 1.092973 48 H 5.862037 4.237242 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735482 6.607681 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719647 3.026243 2.501491 3.716134 1.402242 22 C 5.975445 4.403587 3.772379 2.451177 2.423296 23 C 6.322857 5.203691 4.267626 1.428957 2.798839 24 C 5.540656 4.941976 3.762320 2.451604 2.423591 25 C 4.157489 3.762158 2.485095 3.717191 1.401621 26 C 3.860761 6.240901 5.750922 10.286365 6.758528 27 C 4.869056 7.231766 6.548129 10.520070 7.364669 28 C 6.123420 8.524277 7.900750 11.855020 8.744371 29 C 6.573607 8.983663 8.547367 12.904733 9.541988 30 C 5.868580 8.213064 7.959342 12.724443 9.089804 31 C 4.527047 6.851260 6.606911 11.483766 7.761482 32 H 6.758526 7.930709 7.043810 8.882568 7.136746 33 H 5.722540 7.619979 7.213246 11.281422 8.075561 34 H 2.430955 4.179087 3.163856 7.097584 3.775255 35 H 2.118737 4.261010 4.330079 9.797716 5.699552 36 H 3.489918 1.080586 2.214891 6.603708 2.938925 37 H 4.826190 2.738202 2.728272 4.581820 2.162382 38 H 6.863471 5.067056 4.646696 2.673227 3.406842 39 H 6.182874 5.881437 4.632027 2.674419 3.407154 40 H 3.778451 4.032860 2.685237 4.591847 2.151397 41 H 4.886261 7.128788 6.269240 9.755600 6.899046 42 H 7.638087 10.050614 9.624049 13.922550 10.612540 43 H 6.513910 8.773878 8.661449 13.618664 9.866638 44 H 3.379847 5.136013 5.003907 9.876009 6.124087 45 H 2.551912 3.918847 3.530736 8.121785 4.475408 46 H 2.763979 4.793450 4.183915 8.566042 5.079270 47 H 2.689683 4.480798 4.392781 9.428155 5.578143 48 H 3.434282 5.703980 5.399762 10.234442 6.521949 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426821 1.400862 0.000000 25 C 2.414528 2.788911 2.410298 1.385655 0.000000 26 C 8.032257 9.073205 9.026369 7.917264 6.706575 27 C 8.697563 9.605108 9.358695 8.136136 7.051321 28 C 10.080356 10.988219 10.717690 9.473448 8.413014 29 C 10.841533 11.849049 11.704909 10.515432 9.373680 30 C 10.323888 11.431277 11.449936 10.355104 9.124456 31 C 8.970090 10.101233 10.181092 9.138480 7.876129 32 H 7.917247 8.365097 8.089093 7.319474 6.812131 33 H 9.096748 10.059820 10.113529 9.206196 8.149329 34 H 5.106751 6.000218 5.844639 4.726409 3.533578 35 H 6.800756 8.070079 8.397958 7.541051 6.166343 36 H 2.928514 4.248981 5.272023 5.286252 4.290065 37 H 1.085087 2.132821 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158354 3.409018 3.873519 39 H 3.873716 3.409324 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394009 2.142933 1.084233 41 H 8.249611 9.042508 8.664810 7.390214 6.406708 42 H 11.918945 12.915471 12.742527 11.532533 10.412691 43 H 11.054222 12.213820 12.315568 11.266706 10.003442 44 H 7.090881 8.248171 8.557977 7.779317 6.543224 45 H 5.418984 6.518632 6.814167 6.092882 4.902392 46 H 6.434516 7.421074 7.300057 6.144446 4.914856 47 H 6.773542 7.929194 8.084594 7.121586 5.810549 48 H 7.826554 8.928638 8.928152 7.816278 6.534875 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395956 2.380279 2.723385 2.395500 1.384939 32 H 5.626324 5.611821 6.434449 7.199666 7.211731 33 H 3.139082 3.651107 4.059728 4.058430 3.593000 34 H 3.193686 3.609097 4.993778 5.875526 5.632160 35 H 2.761126 4.038796 4.995883 5.052050 4.099011 36 H 7.294961 8.307921 9.595263 10.023949 9.208585 37 H 8.336547 9.142960 10.512600 11.160016 10.517953 38 H 10.052540 10.629936 12.015195 12.846588 12.382721 39 H 8.139589 8.173559 9.456773 10.591357 10.572972 40 H 5.885275 6.113550 7.452916 8.462772 8.305571 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411440 3.870182 3.380227 2.164331 1.084430 44 H 2.738362 3.986807 4.924684 4.980567 4.046573 45 H 3.459715 4.486825 5.711446 6.134234 5.429871 46 H 3.321291 3.651944 4.734078 5.439956 5.222886 47 H 4.004646 4.723695 5.636629 5.958196 5.404402 48 H 2.663038 3.187348 3.924799 4.234172 3.847350 31 32 33 34 35 31 C 0.000000 32 H 6.474751 0.000000 33 H 3.096635 4.161173 0.000000 34 H 4.431781 5.006258 4.955043 0.000000 35 H 2.827930 7.117712 4.774114 3.479570 0.000000 36 H 7.848881 8.734542 8.544537 5.221371 5.204330 37 H 9.140955 8.379674 9.278488 5.636673 6.814511 38 H 11.036724 9.124283 10.903868 7.024781 8.939327 39 H 9.433581 7.367206 9.477055 5.013432 8.079076 40 H 7.116476 6.442423 7.555918 2.745140 5.623861 41 H 3.368759 5.269180 4.209884 3.169422 4.519594 42 H 3.389588 7.981389 4.825445 6.929591 6.059130 43 H 2.135596 8.002045 4.102809 6.553201 4.570974 44 H 2.802975 5.152988 2.684247 3.639717 2.561262 45 H 4.102919 4.594120 3.789915 2.552692 3.023434 46 H 4.246932 7.399139 6.235496 2.645295 3.062039 47 H 4.425973 8.583119 6.822662 3.878725 2.513590 48 H 3.064511 7.871971 5.722024 3.742023 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306226 0.000000 38 H 4.708671 2.457352 0.000000 39 H 6.300853 4.958543 4.304358 0.000000 40 H 4.762388 4.299320 4.957738 2.473260 0.000000 41 H 8.205808 8.805921 10.089083 7.325653 5.423829 42 H 11.086978 12.243196 13.918279 11.567055 9.481670 43 H 9.720082 11.164969 13.133967 11.536908 9.226417 44 H 6.026948 7.105341 9.057749 8.292707 6.097772 45 H 4.824255 5.524354 7.339445 6.662749 4.587131 46 H 5.804903 6.869974 8.446132 6.371986 4.036509 47 H 5.371492 6.958554 8.857932 7.541271 5.154904 48 H 6.700659 8.106385 9.918050 8.081856 5.697037 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953017 2.522812 0.000000 44 H 4.472758 5.980393 4.525140 0.000000 45 H 4.562843 7.193157 6.080592 1.772827 0.000000 46 H 3.490850 6.395496 6.058332 4.762408 4.401567 47 H 4.892010 6.872571 5.984577 4.908076 4.821359 48 H 3.550088 5.131424 4.545186 4.413758 4.734834 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305668 0.0724291 0.0656208 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9869421244 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= -0.000017 -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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2040. Iteration 1 A*A^-1 deviation from orthogonality is 2.98D-15 for 3280 3018. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2040. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3103 757. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 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 -0.000000033 -0.000000006 0.000000003 2 9 0.000000177 0.000000705 0.000000407 3 9 0.000000095 0.000000860 0.000000190 4 8 0.000000028 0.000000114 -0.000000113 5 7 -0.000000002 -0.000000024 0.000000518 6 7 0.000000334 -0.000000307 0.000000537 7 7 0.000000301 -0.000000120 0.000000873 8 7 0.000000026 -0.000000168 -0.000000249 9 7 -0.000000410 -0.000001509 -0.000000770 10 6 0.000000290 -0.000000152 0.000000486 11 6 0.000000483 0.000000198 0.000000686 12 6 0.000000258 0.000000058 0.000000295 13 6 0.000000119 0.000000324 0.000000176 14 6 0.000000022 0.000000287 -0.000000082 15 6 -0.000000131 0.000000530 -0.000000249 16 6 -0.000000180 0.000000134 -0.000000227 17 6 -0.000000131 -0.000000208 -0.000000361 18 6 -0.000000317 -0.000000370 -0.000000034 19 6 -0.000000374 -0.000001311 -0.000000705 20 6 -0.000000214 -0.000000564 -0.000000368 21 6 -0.000000237 -0.000000795 -0.000000467 22 6 -0.000000253 -0.000001047 -0.000000524 23 6 -0.000000332 -0.000001062 -0.000000520 24 6 -0.000000315 -0.000000834 -0.000000612 25 6 -0.000000238 -0.000000601 -0.000000474 26 6 0.000000146 0.000000516 0.000000216 27 6 0.000000155 0.000000549 0.000000105 28 6 0.000000090 0.000000846 0.000000200 29 6 0.000000242 0.000000989 0.000000398 30 6 0.000000271 0.000000948 0.000000420 31 6 0.000000130 0.000000792 0.000000265 32 1 0.000000245 -0.000000449 0.000000639 33 1 0.000000336 0.000000339 0.000000769 34 1 -0.000000067 -0.000000047 -0.000000024 35 1 0.000000046 0.000000493 0.000000064 36 1 -0.000000089 -0.000000384 -0.000000348 37 1 -0.000000156 -0.000000799 -0.000000342 38 1 -0.000000275 -0.000001217 -0.000000513 39 1 -0.000000328 -0.000000858 -0.000000635 40 1 -0.000000238 -0.000000428 -0.000000488 41 1 0.000000035 0.000000426 0.000000066 42 1 0.000000250 0.000001184 0.000000450 43 1 0.000000290 0.000001109 0.000000544 44 1 0.000000213 0.000000231 0.000000446 45 1 0.000000095 -0.000000066 0.000000356 46 1 -0.000000133 0.000000413 -0.000000377 47 1 -0.000000159 0.000000558 -0.000000396 48 1 -0.000000067 0.000000722 -0.000000230 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001509 RMS 0.000000481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000140 RMS 0.000000043 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= 6.73D-11 DEPred=-5.08D-12 R=-1.32D+01 Trust test=-1.32D+01 RLast= 4.76D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 Eigenvalues --- 0.00208 0.00314 0.00342 0.00420 0.00693 Eigenvalues --- 0.00849 0.00956 0.01331 0.01483 0.01655 Eigenvalues --- 0.01805 0.01915 0.02037 0.02072 0.02078 Eigenvalues --- 0.02139 0.02150 0.02169 0.02184 0.02194 Eigenvalues --- 0.02203 0.02211 0.02219 0.02236 0.02242 Eigenvalues --- 0.02261 0.02269 0.02286 0.02295 0.02405 Eigenvalues --- 0.02449 0.02500 0.03199 0.04546 0.04780 Eigenvalues --- 0.04888 0.05064 0.05448 0.05546 0.05598 Eigenvalues --- 0.05845 0.05929 0.06537 0.06701 0.07449 Eigenvalues --- 0.07472 0.08510 0.08659 0.09840 0.12720 Eigenvalues --- 0.14921 0.15364 0.15819 0.15903 0.15961 Eigenvalues --- 0.15993 0.16001 0.16002 0.16010 0.16019 Eigenvalues --- 0.16028 0.16098 0.16137 0.16943 0.18126 Eigenvalues --- 0.19091 0.19489 0.20764 0.21668 0.22109 Eigenvalues --- 0.22191 0.22859 0.23070 0.23505 0.23795 Eigenvalues --- 0.24234 0.24562 0.24804 0.24900 0.25010 Eigenvalues --- 0.25114 0.25378 0.25755 0.26233 0.26706 Eigenvalues --- 0.27493 0.28591 0.29548 0.29970 0.30756 Eigenvalues --- 0.32719 0.33564 0.34462 0.34500 0.34552 Eigenvalues --- 0.34685 0.34731 0.34786 0.35066 0.35349 Eigenvalues --- 0.35419 0.35446 0.35482 0.35496 0.35556 Eigenvalues --- 0.35679 0.35915 0.35996 0.36440 0.37006 Eigenvalues --- 0.39749 0.40964 0.41539 0.42242 0.42531 Eigenvalues --- 0.42975 0.44035 0.45490 0.45689 0.46795 Eigenvalues --- 0.46915 0.46964 0.47452 0.47718 0.47839 Eigenvalues --- 0.48076 0.48761 0.49269 0.51544 0.51823 Eigenvalues --- 0.52971 0.54203 0.54352 0.56791 0.59576 Eigenvalues --- 0.62415 0.68012 1.26607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 252 251 250 249 248 247 246 245 244 243 RFO step: Lambda=-3.68884329D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08477189D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002403 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 0.00000 0.00000 0.00000 0.00000 3.27903 R2 3.23777 -0.00000 0.00000 -0.00000 -0.00000 3.23777 R3 2.55707 0.00000 0.00000 0.00000 0.00000 2.55707 R4 2.53667 -0.00000 0.00000 0.00000 0.00000 2.53667 R5 2.64916 0.00000 0.00000 -0.00000 -0.00000 2.64916 R6 1.84578 0.00000 0.00000 0.00000 0.00000 1.84578 R7 2.54818 0.00000 0.00000 0.00000 0.00000 2.54818 R8 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R9 2.72919 -0.00000 0.00000 -0.00000 -0.00000 2.72919 R10 2.49586 0.00000 0.00000 -0.00000 -0.00000 2.49586 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49618 -0.00000 0.00000 -0.00000 -0.00000 2.49618 R13 2.46433 0.00000 0.00000 0.00000 0.00000 2.46433 R14 2.60306 0.00000 0.00000 0.00000 0.00000 2.60306 R15 2.19649 0.00000 0.00000 -0.00000 -0.00000 2.19649 R16 2.04433 -0.00000 0.00000 -0.00000 -0.00000 2.04433 R17 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R18 2.93360 0.00000 0.00000 -0.00000 -0.00000 2.93360 R19 2.06229 0.00000 0.00000 0.00000 0.00000 2.06229 R20 2.06255 0.00000 0.00000 0.00000 0.00000 2.06255 R21 2.95554 0.00000 0.00000 0.00000 0.00000 2.95554 R22 2.87914 0.00000 0.00000 0.00000 0.00000 2.87914 R23 2.89676 -0.00000 0.00000 -0.00000 -0.00000 2.89676 R24 2.84058 0.00000 0.00000 -0.00000 -0.00000 2.84058 R25 2.06661 0.00000 0.00000 0.00000 0.00000 2.06661 R26 2.06442 0.00000 0.00000 0.00000 0.00000 2.06442 R27 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59095 -0.00000 0.00000 -0.00000 -0.00000 2.59094 R30 2.04201 -0.00000 0.00000 -0.00000 -0.00000 2.04201 R31 2.77577 -0.00000 0.00000 -0.00000 -0.00000 2.77577 R32 2.70034 0.00000 0.00000 0.00000 0.00000 2.70034 R33 2.64985 -0.00000 0.00000 -0.00000 -0.00000 2.64985 R34 2.64868 0.00000 0.00000 0.00000 0.00000 2.64868 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05052 -0.00000 0.00000 0.00000 0.00000 2.05052 R37 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R38 2.04967 -0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64725 0.00000 0.00000 0.00000 0.00000 2.64725 R40 2.61851 0.00000 0.00000 -0.00000 -0.00000 2.61851 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 2.63625 0.00000 0.00000 0.00000 0.00000 2.63625 R44 2.63798 0.00000 0.00000 0.00000 0.00000 2.63798 R45 2.61936 -0.00000 0.00000 0.00000 0.00000 2.61936 R46 2.04628 0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61876 -0.00000 0.00000 -0.00000 -0.00000 2.61876 R48 2.62818 -0.00000 0.00000 -0.00000 -0.00000 2.62818 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61715 -0.00000 0.00000 -0.00000 -0.00000 2.61715 R51 2.04927 -0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56465 0.00000 0.00000 0.00000 0.00000 1.56465 A2 1.85758 -0.00000 0.00000 0.00000 0.00000 1.85758 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.11036 0.00000 0.00000 0.00000 0.00000 2.11036 A5 2.25826 -0.00000 0.00000 -0.00000 -0.00000 2.25826 A6 1.78747 -0.00000 0.00000 -0.00000 -0.00000 1.78747 A7 1.78454 0.00000 0.00000 -0.00000 -0.00000 1.78454 A8 1.96018 -0.00000 0.00000 -0.00000 -0.00000 1.96018 A9 2.01053 0.00000 0.00000 0.00000 0.00000 2.01053 A10 2.12142 -0.00000 0.00000 -0.00000 -0.00000 2.12142 A11 2.15121 -0.00000 0.00000 -0.00000 -0.00000 2.15121 A12 1.92827 0.00000 0.00000 0.00000 0.00000 1.92827 A13 2.14580 -0.00000 0.00000 -0.00000 -0.00000 2.14580 A14 2.20906 0.00000 0.00000 -0.00000 -0.00000 2.20906 A15 1.96613 0.00000 0.00000 0.00000 0.00000 1.96613 A16 1.90001 -0.00000 0.00000 -0.00000 -0.00000 1.90001 A17 1.85811 -0.00000 0.00000 0.00000 0.00000 1.85811 A18 1.92877 -0.00000 0.00000 -0.00000 -0.00000 1.92877 A19 1.91261 -0.00000 0.00000 0.00000 0.00000 1.91261 A20 1.89580 0.00000 0.00000 -0.00000 -0.00000 1.89580 A21 1.91772 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000139 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.349459D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963929 7.975235 6.692537 2 9 0 -2.001263 10.812190 2.800645 3 9 0 2.380798 9.369822 -0.041605 4 8 0 1.081695 8.427953 4.472777 5 7 0 1.113056 11.199951 5.092893 6 7 0 2.115475 10.927999 5.952824 7 7 0 2.702480 12.609302 4.559582 8 7 0 -0.488442 7.381182 6.490045 9 7 0 3.763520 4.213865 11.973990 10 6 0 3.041948 11.797874 5.593175 11 6 0 1.480415 12.199222 4.271091 12 6 0 -0.110831 10.433495 5.113690 13 6 0 -0.055746 9.193707 4.181044 14 6 0 -1.351870 8.340589 4.376919 15 6 0 -1.362346 7.116072 3.454836 16 6 0 -1.474215 7.892835 5.806627 17 6 0 -2.183560 7.277740 8.049043 18 6 0 -0.863940 7.032996 7.768802 19 6 0 2.979739 4.694532 11.262891 20 6 0 0.123598 6.439554 8.679947 21 6 0 -0.114760 6.363679 10.059697 22 6 0 0.815706 5.790190 10.909672 23 6 0 2.015252 5.284743 10.389201 24 6 0 2.268863 5.362404 9.013677 25 6 0 1.328750 5.935235 8.172196 26 6 0 0.065416 9.648017 2.731834 27 6 0 1.181931 9.294132 1.974006 28 6 0 1.294472 9.726229 0.661791 29 6 0 0.328223 10.510807 0.052518 30 6 0 -0.790359 10.871022 0.796339 31 6 0 -0.900855 10.438655 2.107410 32 1 0 3.995473 11.851801 6.101307 33 1 0 0.834173 12.593243 3.499038 34 1 0 0.907117 7.988417 5.327387 35 1 0 -2.211776 8.973377 4.140050 36 1 0 -2.733601 7.070146 8.955699 37 1 0 -1.028452 6.771507 10.479525 38 1 0 0.624304 5.738325 11.976027 39 1 0 3.197533 4.971571 8.611792 40 1 0 1.519882 5.989444 7.106320 41 1 0 1.956957 8.682335 2.418514 42 1 0 0.450742 10.829935 -0.976321 43 1 0 -1.578962 11.482783 0.372262 44 1 0 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6.330186 9.522014 4.977404 5.915255 18 C 2.540889 6.344951 8.774482 4.073718 5.332215 19 C 8.184030 11.569172 12.247803 7.977885 9.158267 20 C 3.980067 7.628969 9.473483 4.750995 6.042132 21 C 4.696024 8.720205 10.830558 6.075064 7.040326 22 C 6.069950 9.945457 11.627284 6.961477 7.949141 23 C 6.759905 10.211329 11.208175 6.764271 7.990902 24 C 6.292590 9.302468 9.903032 5.605955 7.126387 25 C 4.977759 7.982934 8.964915 4.467704 6.102939 26 C 5.259496 2.373014 3.623582 2.356324 3.013412 27 C 6.418113 3.622230 2.346423 2.646539 3.655727 28 C 7.587480 4.076257 1.342347 4.031676 4.673268 29 C 7.833086 3.615181 2.350270 4.944157 5.147452 30 C 6.919186 2.342432 3.607214 4.794723 4.710791 31 C 5.598938 1.353145 4.065700 3.683530 3.680831 32 H 7.988154 6.923583 6.819293 4.781731 3.122521 33 H 6.778644 3.420467 5.031763 4.284749 2.135278 34 H 4.104730 4.776693 5.736383 0.976743 3.226662 35 H 2.842043 2.284635 6.223757 3.354870 4.113399 36 H 2.448294 7.240436 10.601748 6.041251 6.839103 37 H 4.419991 8.731477 11.360828 6.578568 7.294723 38 H 6.767160 10.808577 12.676613 7.983862 8.800328 39 H 7.118227 9.742163 9.741300 5.792649 7.451202 40 H 4.921295 7.361806 7.953676 3.615782 5.600784 41 H 6.556095 4.511077 2.589298 2.247396 3.768669 42 H 8.866829 4.503122 2.594367 5.988346 6.116447 43 H 7.359817 2.554423 4.507282 5.764140 5.441628 44 H 4.149888 2.310160 6.143988 3.358791 2.072646 45 H 3.491393 3.838474 6.765821 2.722265 2.042162 46 H 4.205788 4.649471 5.472877 2.618293 5.172280 47 H 3.463378 4.388216 6.570842 3.938012 5.954074 48 H 4.608658 3.470422 4.877697 3.354514 5.254031 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432708 6.421986 0.000000 9 N 9.167883 11.250894 7.627892 0.000000 10 C 1.320751 1.357191 5.724963 9.937437 0.000000 11 C 2.201712 1.320921 5.658062 11.327539 2.085035 12 C 2.430046 3.599429 3.369503 10.037834 3.468639 13 C 3.295630 4.406517 2.967146 10.005779 4.286200 14 C 4.604417 5.890079 2.476140 10.045524 5.721691 15 C 5.732885 6.922344 3.169618 10.357281 6.774184 16 C 4.703133 6.422223 1.304069 8.888478 5.974162 17 C 6.016663 8.029649 2.305341 7.756307 7.332724 18 C 5.229316 7.356197 1.377481 6.858898 6.534017 19 C 8.234068 10.375684 6.482780 1.162331 9.088841 20 C 5.617020 7.854541 2.461083 5.390125 6.837874 21 C 6.532486 8.786120 3.730599 4.829832 7.710065 22 C 7.256502 9.507041 4.874953 3.508159 8.325477 23 C 7.178985 9.386474 5.085957 2.591288 8.153334 24 C 6.353597 8.517307 4.248167 3.509500 7.328900 25 C 5.520166 7.712410 2.867505 4.831651 6.630002 26 C 4.026894 4.366231 4.423737 11.341227 4.654987 27 C 4.401365 4.470751 5.181132 11.509708 4.777737 28 C 5.487561 5.048502 6.530434 12.823735 5.627072 29 C 6.179153 5.509483 7.204390 13.913095 6.302358 30 C 5.919160 5.420658 6.684939 13.783883 6.209289 31 C 4.911712 4.869176 5.359638 12.563989 5.435415 32 H 2.099964 2.150013 6.343741 9.637441 1.081812 33 H 3.230455 2.148390 6.153130 12.272728 3.145201 34 H 3.239204 5.016515 1.915226 8.159878 4.374941 35 H 5.082500 6.127469 3.320759 10.942017 6.139298 36 H 6.885770 8.919589 3.349169 7.712393 8.186266 37 H 6.903023 9.112926 4.071765 5.633645 8.106105 38 H 8.089207 10.321472 5.833797 3.489794 9.127099 39 H 6.612110 8.660278 4.888195 3.492683 7.465566 40 H 5.106330 7.190753 2.519940 5.646308 6.192266 41 H 4.190403 4.534429 4.924463 10.702243 4.578456 42 H 7.126991 6.235598 8.277836 14.915006 7.128080 43 H 6.715603 6.093721 7.445779 14.696237 6.979257 44 H 3.257742 3.958138 4.082525 10.968936 4.115929 45 H 2.515382 4.185041 2.759195 9.212352 3.745356 46 H 5.631207 6.950425 2.986333 9.629685 6.655981 47 H 6.631672 7.912926 3.468295 10.537647 7.735493 48 H 6.078904 6.931773 4.176432 11.319065 6.977634 11 12 13 14 15 11 C 0.000000 12 C 2.521871 0.000000 13 C 3.376540 1.552397 0.000000 14 C 4.787702 2.542295 1.564006 0.000000 15 C 5.880985 3.914509 2.559521 1.532902 0.000000 16 C 5.443590 2.965455 2.519293 1.503169 2.479273 17 C 7.205458 4.782394 4.812477 3.912269 4.669825 18 C 6.664824 4.379519 4.265426 3.667799 4.343456 19 C 10.365984 8.961026 8.922405 8.914773 9.256526 20 C 7.379210 5.359543 5.278034 4.930211 5.474256 21 C 8.372939 6.405185 6.524653 6.142685 6.763634 22 C 9.251394 7.484127 7.590638 7.340285 7.878861 23 C 9.248099 7.672085 7.623007 7.538119 7.927632 24 C 8.357981 6.825599 6.590678 6.593847 6.867440 25 C 7.381000 5.626828 5.335144 5.232167 5.557864 26 C 3.298513 2.514215 1.523577 2.534635 2.995326 27 C 3.715541 3.581479 2.532379 3.619859 3.661987 28 C 4.379192 4.721706 3.806811 4.767106 4.655395 29 C 4.687713 5.080768 4.350507 5.121816 5.094901 30 C 4.358261 4.392346 3.848281 4.420287 4.636208 31 C 3.667637 3.108357 2.562043 3.123455 3.614982 32 H 3.129842 4.455190 5.212030 6.625421 7.624773 33 H 1.081178 2.857385 3.579655 4.861536 5.901360 34 H 4.378963 2.657121 1.921961 2.475972 3.068859 35 H 4.904644 2.737497 2.167647 1.093602 2.154213 36 H 8.124710 5.740390 5.871776 4.948579 5.669387 37 H 8.619696 6.560821 6.817923 6.309392 7.041056 38 H 10.091687 8.347257 8.553589 8.271849 8.857520 39 H 8.604018 7.281113 6.931218 7.069759 7.210102 40 H 6.826524 5.136087 4.615966 4.607003 4.786425 41 H 4.003453 3.821817 2.723782 3.860114 3.813780 42 H 5.520010 6.128683 5.434352 6.172797 6.059308 43 H 5.007389 5.073219 4.697540 5.095315 5.349519 44 H 2.723467 1.091316 2.188169 2.813053 4.223481 45 H 3.300827 1.091453 2.176489 2.731044 4.174187 46 H 6.060769 4.218439 2.781333 2.167862 1.092443 47 H 6.834325 4.708121 3.511275 2.170684 1.092973 48 H 5.862043 4.237242 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735481 6.607680 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719644 3.026247 2.501490 3.716134 1.402242 22 C 5.975443 4.403589 3.772379 2.451178 2.423296 23 C 6.322856 5.203691 4.267625 1.428957 2.798838 24 C 5.540657 4.941973 3.762319 2.451604 2.423591 25 C 4.157490 3.762154 2.485095 3.717191 1.401621 26 C 3.860761 6.240899 5.750921 10.286361 6.758525 27 C 4.869058 7.231766 6.548128 10.520067 7.364667 28 C 6.123422 8.524277 7.900750 11.855016 8.744369 29 C 6.573608 8.983662 8.547366 12.904730 9.541986 30 C 5.868580 8.213062 7.959340 12.724440 9.089801 31 C 4.527046 6.851257 6.606909 11.483763 7.761479 32 H 6.758530 7.930710 7.043814 8.882577 7.136751 33 H 5.722539 7.619963 7.213239 11.281423 8.075557 34 H 2.430956 4.179085 3.163855 7.097580 3.775253 35 H 2.118737 4.261010 4.330079 9.797715 5.699552 36 H 3.489918 1.080586 2.214890 6.603706 2.938923 37 H 4.826185 2.738209 2.728271 4.581821 2.162382 38 H 6.863468 5.067060 4.646696 2.673227 3.406842 39 H 6.182876 5.881433 4.632026 2.674418 3.407154 40 H 3.778454 4.032854 2.685236 4.591847 2.151397 41 H 4.886262 7.128788 6.269240 9.755596 6.899044 42 H 7.638088 10.050613 9.624048 13.922546 10.612538 43 H 6.513910 8.773876 8.661447 13.618660 9.866635 44 H 3.379841 5.135998 5.003896 9.876001 6.124077 45 H 2.551910 3.918834 3.530727 8.121777 4.475399 46 H 2.763980 4.793457 4.183917 8.566039 5.079270 47 H 2.689684 4.480807 4.392785 9.428154 5.578145 48 H 3.434282 5.703985 5.399764 10.234440 6.521949 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426822 1.400862 0.000000 25 C 2.414528 2.788912 2.410298 1.385655 0.000000 26 C 8.032242 9.073191 9.026366 7.917273 6.706586 27 C 8.697548 9.605095 9.358692 8.136146 7.051333 28 C 10.080342 10.988206 10.717687 9.473458 8.413025 29 C 10.841519 11.849036 11.704906 10.515441 9.373690 30 C 10.323873 11.431264 11.449933 10.355112 9.124466 31 C 8.970075 10.101219 10.181088 9.138488 7.876139 32 H 7.917218 8.365071 8.089101 7.319519 6.812176 33 H 9.096713 10.059789 10.113529 9.206226 8.149360 34 H 5.106736 6.000205 5.844636 4.726418 3.533591 35 H 6.800751 8.070075 8.397956 7.541054 6.166347 36 H 2.928521 4.248985 5.272020 5.286245 4.290058 37 H 1.085087 2.132821 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158353 3.409018 3.873519 39 H 3.873716 3.409324 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394010 2.142933 1.084233 41 H 8.249597 9.042495 8.664807 7.390223 6.406719 42 H 11.918931 12.915458 12.742524 11.532541 10.412701 43 H 11.054208 12.213806 12.315565 11.266714 10.003452 44 H 7.090849 8.248144 8.557969 7.779328 6.543238 45 H 5.418950 6.518603 6.814159 6.092895 4.902409 46 H 6.434523 7.421079 7.300056 6.144437 4.914846 47 H 6.773555 7.929205 8.084593 7.121574 5.810535 48 H 7.826558 8.928641 8.928150 7.816272 6.534869 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395957 2.380279 2.723385 2.395500 1.384939 32 H 5.626310 5.611800 6.434423 7.199641 7.211713 33 H 3.139100 3.651135 4.059755 4.058451 3.593011 34 H 3.193686 3.609097 4.993778 5.875527 5.632161 35 H 2.761126 4.038797 4.995883 5.052050 4.099010 36 H 7.294958 8.307920 9.595262 10.023949 9.208583 37 H 8.336521 9.142936 10.512576 11.159991 10.517928 38 H 10.052520 10.629916 12.015175 12.846568 12.382700 39 H 8.139607 8.173578 9.456792 10.591375 10.572989 40 H 5.885300 6.113576 7.452940 8.462795 8.305593 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411441 3.870182 3.380227 2.164331 1.084430 44 H 2.738362 3.986807 4.924684 4.980568 4.046574 45 H 3.459716 4.486824 5.711446 6.134234 5.429872 46 H 3.321292 3.651947 4.734081 5.439960 5.222888 47 H 4.004647 4.723698 5.636633 5.958200 5.404406 48 H 2.663040 3.187351 3.924803 4.234176 3.847353 31 32 33 34 35 31 C 0.000000 32 H 6.474738 0.000000 33 H 3.096643 4.161173 0.000000 34 H 4.431782 5.006259 4.955058 0.000000 35 H 2.827929 7.117711 4.774111 3.479571 0.000000 36 H 7.848878 8.734542 8.544517 5.221369 5.204331 37 H 9.140929 8.379618 9.278426 5.636650 6.814502 38 H 11.036703 9.124237 10.903820 7.024764 8.939320 39 H 9.433599 7.367280 9.477109 5.013450 8.079081 40 H 7.116499 6.442502 7.555980 2.745173 5.623868 41 H 3.368759 5.269158 4.209914 3.169421 4.519594 42 H 3.389588 7.981363 4.825465 6.929591 6.059130 43 H 2.135596 8.002029 4.102813 6.553202 4.570974 44 H 2.802976 5.152989 2.684236 3.639716 2.561260 45 H 4.102921 4.594125 3.789910 2.552692 3.023437 46 H 4.246934 7.399132 6.235511 2.645292 3.062039 47 H 4.425975 8.583116 6.822671 3.878724 2.513591 48 H 3.064513 7.871961 5.722039 3.742022 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306245 0.000000 38 H 4.708679 2.457353 0.000000 39 H 6.300844 4.958543 4.304358 0.000000 40 H 4.762378 4.299319 4.957738 2.473262 0.000000 41 H 8.205808 8.805898 10.089064 7.325673 5.423857 42 H 11.086978 12.243172 13.918258 11.567073 9.481692 43 H 9.720080 11.164943 13.133946 11.536925 9.226437 44 H 6.026933 7.105291 9.057710 8.292732 6.097806 45 H 4.824242 5.524300 7.339405 6.662776 4.587171 46 H 5.804911 6.869985 8.446141 6.371972 4.036489 47 H 5.371502 6.958576 8.857949 7.541251 5.154877 48 H 6.700666 8.106391 9.918055 8.081847 5.697026 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953018 2.522813 0.000000 44 H 4.472757 5.980394 4.525142 0.000000 45 H 4.562841 7.193157 6.080593 1.772827 0.000000 46 H 3.490852 6.395500 6.058335 4.762405 4.401566 47 H 4.892012 6.872576 5.984581 4.908074 4.821360 48 H 3.550090 5.131429 4.545189 4.413757 4.734835 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305668 0.0724291 0.0656209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9871316309 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= 0.000028 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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 636. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3167 1759. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 636. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3638 725. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 A.U. after 3 cycles NFock= 3 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 -0.000000093 0.000000138 -0.000000317 2 9 0.000000266 0.000000684 0.000000414 3 9 0.000000139 0.000000832 0.000000155 4 8 -0.000000049 0.000000128 0.000000134 5 7 0.000000616 0.000000057 0.000000478 6 7 -0.000000047 -0.000000160 0.000000320 7 7 0.000000430 0.000000098 0.000000625 8 7 -0.000000254 -0.000000098 -0.000000092 9 7 -0.000000404 -0.000001522 -0.000000756 10 6 0.000000304 -0.000000407 0.000000861 11 6 0.000000041 -0.000000018 0.000000715 12 6 0.000000047 0.000000210 0.000000436 13 6 -0.000000002 0.000000173 0.000000049 14 6 -0.000000041 0.000000441 -0.000000018 15 6 -0.000000073 0.000000502 -0.000000312 16 6 0.000000058 0.000000057 -0.000000035 17 6 -0.000000065 -0.000000363 -0.000000110 18 6 0.000000097 -0.000000275 -0.000000602 19 6 -0.000000374 -0.000001301 -0.000000675 20 6 -0.000000188 -0.000000603 -0.000000430 21 6 -0.000000195 -0.000000839 -0.000000379 22 6 -0.000000377 -0.000001039 -0.000000458 23 6 -0.000000276 -0.000001069 -0.000000696 24 6 -0.000000267 -0.000000814 -0.000000577 25 6 -0.000000310 -0.000000552 -0.000000453 26 6 0.000000079 0.000000551 0.000000202 27 6 0.000000007 0.000000617 0.000000212 28 6 0.000000210 0.000000765 0.000000274 29 6 0.000000172 0.000001028 0.000000335 30 6 0.000000193 0.000000991 0.000000434 31 6 0.000000278 0.000000640 0.000000464 32 1 0.000000343 -0.000000410 0.000000664 33 1 0.000000421 0.000000293 0.000000768 34 1 -0.000000010 0.000000013 -0.000000212 35 1 0.000000047 0.000000425 0.000000067 36 1 -0.000000235 -0.000000386 -0.000000239 37 1 -0.000000226 -0.000000852 -0.000000325 38 1 -0.000000305 -0.000001271 -0.000000511 39 1 -0.000000322 -0.000000800 -0.000000644 40 1 -0.000000210 -0.000000385 -0.000000419 41 1 0.000000041 0.000000426 0.000000008 42 1 0.000000243 0.000001194 0.000000405 43 1 0.000000299 0.000001114 0.000000525 44 1 0.000000240 0.000000211 0.000000500 45 1 0.000000176 -0.000000100 0.000000196 46 1 -0.000000191 0.000000401 -0.000000389 47 1 -0.000000159 0.000000567 -0.000000390 48 1 -0.000000076 0.000000706 -0.000000200 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001522 RMS 0.000000485 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 0.000000061 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= -2.23D-11 DEPred=-1.35D-11 R= 1.65D+00 Trust test= 1.65D+00 RLast= 7.92D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 Eigenvalues --- 0.00208 0.00314 0.00342 0.00420 0.00693 Eigenvalues --- 0.00849 0.00956 0.01331 0.01483 0.01655 Eigenvalues --- 0.01805 0.01915 0.02037 0.02072 0.02078 Eigenvalues --- 0.02139 0.02150 0.02169 0.02184 0.02194 Eigenvalues --- 0.02203 0.02211 0.02219 0.02236 0.02242 Eigenvalues --- 0.02261 0.02269 0.02286 0.02295 0.02405 Eigenvalues --- 0.02449 0.02500 0.03199 0.04546 0.04780 Eigenvalues --- 0.04888 0.05064 0.05448 0.05546 0.05598 Eigenvalues --- 0.05845 0.05929 0.06537 0.06701 0.07449 Eigenvalues --- 0.07472 0.08510 0.08659 0.09840 0.12720 Eigenvalues --- 0.14921 0.15364 0.15819 0.15903 0.15961 Eigenvalues --- 0.15993 0.16001 0.16002 0.16010 0.16019 Eigenvalues --- 0.16028 0.16098 0.16137 0.16943 0.18126 Eigenvalues --- 0.19091 0.19489 0.20764 0.21668 0.22109 Eigenvalues --- 0.22191 0.22859 0.23070 0.23505 0.23795 Eigenvalues --- 0.24234 0.24562 0.24804 0.24900 0.25010 Eigenvalues --- 0.25114 0.25378 0.25755 0.26233 0.26706 Eigenvalues --- 0.27493 0.28591 0.29548 0.29970 0.30756 Eigenvalues --- 0.32719 0.33564 0.34462 0.34500 0.34552 Eigenvalues --- 0.34685 0.34731 0.34786 0.35066 0.35349 Eigenvalues --- 0.35419 0.35446 0.35482 0.35496 0.35556 Eigenvalues --- 0.35679 0.35915 0.35996 0.36440 0.37006 Eigenvalues --- 0.39749 0.40964 0.41539 0.42242 0.42531 Eigenvalues --- 0.42975 0.44035 0.45490 0.45689 0.46795 Eigenvalues --- 0.46915 0.46964 0.47452 0.47718 0.47839 Eigenvalues --- 0.48076 0.48761 0.49269 0.51544 0.51823 Eigenvalues --- 0.52971 0.54203 0.54352 0.56791 0.59576 Eigenvalues --- 0.62415 0.68012 1.26607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 253 252 251 250 249 248 247 246 245 244 RFO step: Lambda=-7.37352925D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08477194D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003351 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 -0.00000 0.00000 -0.00000 -0.00000 3.27903 R2 3.23777 0.00000 0.00000 0.00000 0.00000 3.23777 R3 2.55707 -0.00000 0.00000 -0.00000 -0.00000 2.55707 R4 2.53667 0.00000 0.00000 -0.00000 -0.00000 2.53667 R5 2.64916 -0.00000 0.00000 0.00000 0.00000 2.64916 R6 1.84578 -0.00000 0.00000 -0.00000 -0.00000 1.84578 R7 2.54818 -0.00000 0.00000 -0.00000 -0.00000 2.54818 R8 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R9 2.72919 0.00000 0.00000 0.00000 0.00000 2.72919 R10 2.49586 -0.00000 0.00000 0.00000 0.00000 2.49586 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49618 0.00000 0.00000 0.00000 0.00000 2.49618 R13 2.46433 -0.00000 0.00000 0.00000 0.00000 2.46433 R14 2.60306 -0.00000 0.00000 -0.00000 -0.00000 2.60306 R15 2.19649 0.00000 0.00000 0.00000 0.00000 2.19649 R16 2.04433 0.00000 0.00000 0.00000 0.00000 2.04433 R17 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R18 2.93360 0.00000 0.00000 0.00000 0.00000 2.93361 R19 2.06229 -0.00000 0.00000 -0.00000 -0.00000 2.06229 R20 2.06255 -0.00000 0.00000 -0.00000 -0.00000 2.06255 R21 2.95554 -0.00000 0.00000 -0.00000 -0.00000 2.95554 R22 2.87914 -0.00000 0.00000 -0.00000 -0.00000 2.87914 R23 2.89676 0.00000 0.00000 0.00000 0.00000 2.89677 R24 2.84058 -0.00000 0.00000 0.00000 0.00000 2.84058 R25 2.06661 -0.00000 0.00000 0.00000 0.00000 2.06661 R26 2.06442 -0.00000 0.00000 -0.00000 -0.00000 2.06442 R27 2.06542 -0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06500 -0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59094 0.00000 0.00000 0.00000 0.00000 2.59095 R30 2.04201 0.00000 0.00000 0.00000 0.00000 2.04201 R31 2.77577 -0.00000 0.00000 0.00000 0.00000 2.77577 R32 2.70034 0.00000 0.00000 -0.00000 -0.00000 2.70034 R33 2.64985 0.00000 0.00000 0.00000 0.00000 2.64985 R34 2.64868 -0.00000 0.00000 -0.00000 -0.00000 2.64868 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05052 0.00000 0.00000 -0.00000 -0.00000 2.05052 R37 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R38 2.04967 0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64725 -0.00000 0.00000 -0.00000 -0.00000 2.64725 R40 2.61851 -0.00000 0.00000 0.00000 0.00000 2.61851 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 2.63625 -0.00000 0.00000 -0.00000 -0.00000 2.63625 R44 2.63798 -0.00000 0.00000 -0.00000 -0.00000 2.63798 R45 2.61936 0.00000 0.00000 -0.00000 -0.00000 2.61936 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61876 0.00000 0.00000 0.00000 0.00000 2.61876 R48 2.62818 0.00000 0.00000 -0.00000 -0.00000 2.62818 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61715 0.00000 0.00000 0.00000 0.00000 2.61715 R51 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56465 -0.00000 0.00000 -0.00000 -0.00000 1.56465 A2 1.85758 0.00000 0.00000 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-0.00000 -0.00000 0.01441 D103 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D104 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D105 -0.01260 0.00000 0.00000 0.00000 0.00000 -0.01260 D106 3.12606 0.00000 0.00000 0.00000 0.00000 3.12607 D107 -3.13848 0.00000 0.00000 -0.00000 -0.00000 -3.13848 D108 0.00019 0.00000 0.00000 -0.00000 -0.00000 0.00019 D109 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D110 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D111 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D112 -3.14090 -0.00000 0.00000 -0.00000 -0.00000 -3.14090 D113 -3.14117 -0.00000 0.00000 -0.00000 -0.00000 -3.14117 D114 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D115 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D116 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D117 0.00007 -0.00000 0.00000 -0.00000 -0.00000 0.00007 D118 -3.14079 -0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D120 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D121 3.13842 0.00000 0.00000 0.00000 0.00000 3.13842 D122 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D123 -0.00389 -0.00000 0.00000 0.00000 0.00000 -0.00389 D124 3.14058 -0.00000 0.00000 -0.00000 -0.00000 3.14058 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 0.000034 0.000004 NO Predicted change in Energy=-2.626342D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963930 7.975236 6.692540 2 9 0 -2.001261 10.812200 2.800648 3 9 0 2.380780 9.369799 -0.041616 4 8 0 1.081694 8.427959 4.472777 5 7 0 1.113068 11.199951 5.092886 6 7 0 2.115473 10.928009 5.952836 7 7 0 2.702509 12.609280 4.559570 8 7 0 -0.488440 7.381195 6.490051 9 7 0 3.763520 4.213866 11.973992 10 6 0 3.041958 11.797871 5.593184 11 6 0 1.480445 12.199204 4.271071 12 6 0 -0.110826 10.433505 5.113685 13 6 0 -0.055747 9.193713 4.181044 14 6 0 -1.351872 8.340599 4.376925 15 6 0 -1.362356 7.116081 3.454844 16 6 0 -1.474213 7.892847 5.806634 17 6 0 -2.183561 7.277736 8.049044 18 6 0 -0.863940 7.032999 7.768806 19 6 0 2.979740 4.694533 11.262893 20 6 0 0.123598 6.439557 8.679950 21 6 0 -0.114786 6.363624 10.059692 22 6 0 0.815680 5.790135 10.909667 23 6 0 2.015253 5.284744 10.389203 24 6 0 2.268891 5.362462 9.013688 25 6 0 1.328777 5.935293 8.172207 26 6 0 0.065412 9.648017 2.731832 27 6 0 1.181922 9.294124 1.974001 28 6 0 1.294459 9.726214 0.661783 29 6 0 0.328211 10.510795 0.052511 30 6 0 -0.790366 10.871018 0.796336 31 6 0 -0.900858 10.438657 2.107409 32 1 0 3.995476 11.851800 6.101328 33 1 0 0.834217 12.593213 3.499000 34 1 0 0.907116 7.988425 5.327388 35 1 0 -2.211778 8.973389 4.140059 36 1 0 -2.733605 7.070139 8.955698 37 1 0 -1.028501 6.771405 10.479517 38 1 0 0.624256 5.738224 11.976016 39 1 0 3.197581 4.971673 8.611807 40 1 0 1.519930 5.989544 7.106337 41 1 0 1.956947 8.682324 2.418507 42 1 0 0.450726 10.829918 -0.976330 43 1 0 -1.578968 11.482782 0.372260 44 1 0 -0.940216 11.085505 4.834441 45 1 0 -0.254942 10.108847 6.145720 46 1 0 -0.479328 6.499208 3.636945 47 1 0 -2.254907 6.511476 3.634832 48 1 0 -1.362598 7.423918 2.406349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911407 0.000000 3 F 8.709741 5.418604 0.000000 4 O 4.636742 4.240900 4.791079 0.000000 5 N 5.438712 3.886355 5.596398 2.840680 0.000000 6 N 5.921686 5.186252 6.199344 3.083752 1.348437 7 N 7.624464 5.333737 5.636370 4.485312 2.190196 8 N 2.553808 5.260429 7.406055 2.762323 4.370331 9 N 9.343460 12.685463 13.148021 9.012158 10.157751 10 C 7.203597 5.848406 6.171196 4.056384 2.080486 11 C 6.592260 4.025941 5.235972 3.797628 1.344936 12 C 4.083635 3.011196 5.823805 2.419727 1.444226 13 C 4.031107 2.882710 4.878374 1.401878 2.494509 14 C 2.845047 3.002526 5.874985 2.437019 3.842450 15 C 3.712931 3.807554 5.596029 2.954757 5.048654 16 C 1.735187 4.223311 7.158519 2.932265 4.259155 17 C 1.713355 6.330192 9.522012 4.977407 5.915269 18 C 2.540889 6.344955 8.774482 4.073721 5.332222 19 C 8.184031 11.569176 12.247808 7.977890 9.158271 20 C 3.980068 7.628973 9.473484 4.750999 6.042138 21 C 4.696023 8.720226 10.830576 6.075085 7.040373 22 C 6.069949 9.945476 11.627301 6.961496 7.949182 23 C 6.759906 10.211333 11.208179 6.764276 7.990906 24 C 6.292593 9.302457 9.903020 5.605941 7.126352 25 C 4.977762 7.982921 8.964900 4.467685 6.102899 26 C 5.259498 2.373014 3.623582 2.356324 3.013414 27 C 6.418112 3.622230 2.346423 2.646540 3.655731 28 C 7.587478 4.076257 1.342347 4.031676 4.673273 29 C 7.833085 3.615181 2.350270 4.944158 5.147457 30 C 6.919187 2.342432 3.607214 4.794723 4.710796 31 C 5.598941 1.353145 4.065700 3.683530 3.680835 32 H 7.988155 6.923591 6.819336 4.781736 3.122521 33 H 6.778667 3.420474 5.031721 4.284721 2.135277 34 H 4.104730 4.776691 5.736383 0.976743 3.226656 35 H 2.842042 2.284637 6.223756 3.354870 4.113400 36 H 2.448292 7.240442 10.601747 6.041255 6.839120 37 H 4.419988 8.731513 11.360858 6.578603 7.294802 38 H 6.767158 10.808605 12.676639 7.983890 8.800390 39 H 7.118230 9.742140 9.741274 5.792621 7.451138 40 H 4.921301 7.361777 7.953642 3.615737 5.600702 41 H 6.556093 4.511076 2.589297 2.247398 3.768672 42 H 8.866828 4.503122 2.594368 5.988347 6.116454 43 H 7.359819 2.554423 4.507282 5.764140 5.441633 44 H 4.149906 2.310157 6.143989 3.358791 2.072648 45 H 3.491407 3.838469 6.765823 2.722264 2.042160 46 H 4.205778 4.649470 5.472872 2.618298 5.172280 47 H 3.463362 4.388215 6.570836 3.938015 5.954073 48 H 4.608649 3.470420 4.877691 3.354518 5.254031 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432703 6.421977 0.000000 9 N 9.167884 11.250884 7.627893 0.000000 10 C 1.320751 1.357191 5.724955 9.937429 0.000000 11 C 2.201712 1.320922 5.658056 11.327536 2.085035 12 C 2.430045 3.599430 3.369506 10.037842 3.468639 13 C 3.295638 4.406513 2.967147 10.005785 4.286205 14 C 4.604419 5.890077 2.476141 10.045527 5.721691 15 C 5.732893 6.922340 3.169621 10.357285 6.774189 16 C 4.703130 6.422221 1.304069 8.888480 5.974159 17 C 6.016666 8.029662 2.305341 7.756307 7.332729 18 C 5.229316 7.356198 1.377481 6.858899 6.534016 19 C 8.234069 10.375675 6.482781 1.162331 9.088833 20 C 5.617020 7.854540 2.461083 5.390126 6.837871 21 C 6.532529 8.786167 3.730604 4.829831 7.710108 22 C 7.256541 9.507082 4.874957 3.508159 8.325515 23 C 7.178985 9.386467 5.085959 2.591288 8.153327 24 C 6.353555 8.517251 4.248164 3.509501 7.328845 25 C 5.520119 7.712354 2.867501 4.831652 6.629945 26 C 4.026910 4.366233 4.423737 11.341232 4.655001 27 C 4.401390 4.470751 5.181131 11.509714 4.777758 28 C 5.487588 5.048507 6.530433 12.823741 5.627097 29 C 6.179176 5.509493 7.204390 13.913101 6.302383 30 C 5.919176 5.420670 6.684939 13.783888 6.209308 31 C 4.911724 4.869184 5.359638 12.563993 5.435429 32 H 2.099965 2.150014 6.343731 9.637429 1.081812 33 H 3.230454 2.148390 6.153125 12.272725 3.145201 34 H 3.239208 5.016502 1.915226 8.159883 4.374937 35 H 5.082500 6.127472 3.320759 10.942018 6.139300 36 H 6.885775 8.919606 3.349169 7.712395 8.186273 37 H 6.903099 9.113013 4.071775 5.633643 8.106186 38 H 8.089269 10.321541 5.833803 3.489793 9.127165 39 H 6.612036 8.660183 4.888190 3.492685 7.465473 40 H 5.106238 7.190648 2.519931 5.646308 6.192161 41 H 4.190431 4.534424 4.924462 10.702249 4.578477 42 H 7.127015 6.235611 8.277836 14.915012 7.128108 43 H 6.715616 6.093735 7.445780 14.696242 6.979275 44 H 3.257738 3.958143 4.082531 10.968946 4.115928 45 H 2.515373 4.185040 2.759197 9.212361 3.745350 46 H 5.631219 6.950418 2.986336 9.629689 6.655987 47 H 6.631677 7.912922 3.468298 10.537650 7.735495 48 H 6.078915 6.931771 4.176434 11.319070 6.977642 11 12 13 14 15 11 C 0.000000 12 C 2.521872 0.000000 13 C 3.376532 1.552397 0.000000 14 C 4.787699 2.542295 1.564005 0.000000 15 C 5.880977 3.914509 2.559521 1.532902 0.000000 16 C 5.443590 2.965459 2.519294 1.503169 2.479273 17 C 7.205475 4.782409 4.812482 3.912268 4.669817 18 C 6.664830 4.379530 4.265430 3.667799 4.343453 19 C 10.365981 8.961035 8.922410 8.914776 9.256529 20 C 7.379213 5.359554 5.278039 4.930213 5.474256 21 C 8.372986 6.405227 6.524676 6.142692 6.763627 22 C 9.251435 7.484163 7.590659 7.340291 7.878855 23 C 9.248098 7.672095 7.623013 7.538121 7.927634 24 C 8.357937 6.825580 6.590666 6.593845 6.867451 25 C 7.380952 5.626804 5.335128 5.232164 5.557875 26 C 3.298505 2.514215 1.523577 2.534634 2.995324 27 C 3.715527 3.581481 2.532380 3.619857 3.661983 28 C 4.379181 4.721707 3.806811 4.767104 4.655389 29 C 4.687709 5.080769 4.350507 5.121814 5.094896 30 C 4.358261 4.392345 3.848281 4.420286 4.636204 31 C 3.667637 3.108356 2.562042 3.123454 3.614979 32 H 3.129842 4.455190 5.212037 6.625423 7.624781 33 H 1.081178 2.857386 3.579640 4.861529 5.901344 34 H 4.378947 2.657121 1.921960 2.475971 3.068861 35 H 4.904646 2.737496 2.167646 1.093602 2.154212 36 H 8.124731 5.740406 5.871781 4.948577 5.669377 37 H 8.619781 6.560888 6.817961 6.309403 7.041044 38 H 10.091754 8.347310 8.553619 8.271857 8.857510 39 H 8.603939 7.281073 6.931193 7.069754 7.210117 40 H 6.826432 5.136031 4.615929 4.606995 4.786446 41 H 4.003435 3.821819 2.723783 3.860112 3.813776 42 H 5.520007 6.128684 5.434352 6.172795 6.059303 43 H 5.007394 5.073218 4.697539 5.095314 5.349516 44 H 2.723475 1.091316 2.188170 2.813057 4.223484 45 H 3.300829 1.091452 2.176488 2.731042 4.174186 46 H 6.060758 4.218442 2.781335 2.167862 1.092443 47 H 6.834319 4.708121 3.511275 2.170683 1.092973 48 H 5.862034 4.237242 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735482 6.607681 5.696574 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719648 3.026241 2.501491 3.716134 1.402242 22 C 5.975446 4.403586 3.772379 2.451177 2.423296 23 C 6.322857 5.203691 4.267626 1.428957 2.798839 24 C 5.540656 4.941977 3.762320 2.451604 2.423591 25 C 4.157488 3.762159 2.485095 3.717191 1.401621 26 C 3.860761 6.240902 5.750923 10.286366 6.758529 27 C 4.869056 7.231767 6.548129 10.520072 7.364670 28 C 6.123420 8.524277 7.900751 11.855021 8.744372 29 C 6.573607 8.983663 8.547367 12.904734 9.541988 30 C 5.868580 8.213065 7.959342 12.724445 9.089805 31 C 4.527047 6.851261 6.606912 11.483767 7.761483 32 H 6.758525 7.930710 7.043809 8.882565 7.136744 33 H 5.722540 7.619986 7.213248 11.281421 8.075562 34 H 2.430955 4.179088 3.163857 7.097585 3.775257 35 H 2.118737 4.261009 4.330079 9.797716 5.699552 36 H 3.489917 1.080586 2.214891 6.603709 2.938925 37 H 4.826192 2.738199 2.728272 4.581820 2.162382 38 H 6.863472 5.067055 4.646696 2.673227 3.406843 39 H 6.182873 5.881439 4.632027 2.674419 3.407154 40 H 3.778450 4.032863 2.685237 4.591847 2.151397 41 H 4.886260 7.128789 6.269240 9.755601 6.899047 42 H 7.638087 10.050614 9.624049 13.922551 10.612540 43 H 6.513910 8.773879 8.661450 13.618665 9.866639 44 H 3.379849 5.136018 5.003910 9.876011 6.124090 45 H 2.551913 3.918852 3.530739 8.121787 4.475411 46 H 2.763978 4.793448 4.183914 8.566043 5.079270 47 H 2.689682 4.480794 4.392780 9.428156 5.578142 48 H 3.434282 5.703978 5.399761 10.234443 6.521949 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426821 1.400862 0.000000 25 C 2.414527 2.788911 2.410298 1.385655 0.000000 26 C 8.032263 9.073210 9.026371 7.917260 6.706571 27 C 8.697568 9.605113 9.358696 8.136133 7.051317 28 C 10.080361 10.988224 10.717691 9.473445 8.413010 29 C 10.841538 11.849054 11.704910 10.515429 9.373676 30 C 10.323894 11.431282 11.449937 10.355101 9.124452 31 C 8.970096 10.101238 10.181093 9.138477 7.876125 32 H 7.917259 8.365107 8.089090 7.319457 6.812114 33 H 9.096762 10.059831 10.113529 9.206184 8.149316 34 H 5.106757 6.000223 5.844641 4.726406 3.533574 35 H 6.800758 8.070081 8.397958 7.541050 6.166342 36 H 2.928512 4.248980 5.272023 5.286255 4.290068 37 H 1.085087 2.132820 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158354 3.409018 3.873519 39 H 3.873716 3.409324 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394009 2.142932 1.084233 41 H 8.249616 9.042513 8.664811 7.390210 6.406703 42 H 11.918950 12.915476 12.742528 11.532529 10.412687 43 H 11.054228 12.213825 12.315569 11.266703 10.003439 44 H 7.090892 8.248181 8.557980 7.779312 6.543218 45 H 5.418996 6.518642 6.814169 6.092876 4.902384 46 H 6.434513 7.421073 7.300058 6.144450 4.914860 47 H 6.773537 7.929190 8.084595 7.121592 5.810555 48 H 7.826553 8.928637 8.928153 7.816281 6.534878 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395956 2.380279 2.723385 2.395500 1.384939 32 H 5.626329 5.611829 6.434459 7.199674 7.211738 33 H 3.139075 3.651097 4.059718 4.058423 3.592996 34 H 3.193685 3.609096 4.993778 5.875526 5.632160 35 H 2.761126 4.038796 4.995883 5.052050 4.099011 36 H 7.294962 8.307921 9.595263 10.023950 9.208585 37 H 8.336557 9.142970 10.512609 11.160025 10.517962 38 H 10.052548 10.629944 12.015203 12.846596 12.382728 39 H 8.139582 8.173551 9.456766 10.591350 10.572965 40 H 5.885265 6.113540 7.452907 8.462763 8.305563 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411440 3.870182 3.380227 2.164331 1.084429 44 H 2.738362 3.986808 4.924685 4.980567 4.046572 45 H 3.459715 4.486825 5.711446 6.134234 5.429870 46 H 3.321290 3.651943 4.734076 5.439955 5.222885 47 H 4.004645 4.723694 5.636627 5.958194 5.404401 48 H 2.663037 3.187346 3.924797 4.234170 3.847349 31 32 33 34 35 31 C 0.000000 32 H 6.474755 0.000000 33 H 3.096631 4.161173 0.000000 34 H 4.431780 5.006258 4.955037 0.000000 35 H 2.827930 7.117712 4.774114 3.479569 0.000000 36 H 7.848882 8.734543 8.544545 5.221372 5.204330 37 H 9.140965 8.379696 9.278512 5.636682 6.814515 38 H 11.036732 9.124302 10.903887 7.024789 8.939329 39 H 9.433574 7.367177 9.477033 5.013425 8.079074 40 H 7.116468 6.442393 7.555894 2.745127 5.623858 41 H 3.368759 5.269189 4.209874 3.169422 4.519594 42 H 3.389588 7.981399 4.825438 6.929591 6.059130 43 H 2.135596 8.002051 4.102807 6.553201 4.570975 44 H 2.802974 5.152987 2.684250 3.639717 2.561263 45 H 4.102919 4.594117 3.789917 2.552692 3.023433 46 H 4.246932 7.399143 6.235490 2.645297 3.062039 47 H 4.425972 8.583121 6.822658 3.878726 2.513589 48 H 3.064510 7.871974 5.722019 3.742024 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306219 0.000000 38 H 4.708668 2.457352 0.000000 39 H 6.300857 4.958543 4.304358 0.000000 40 H 4.762393 4.299320 4.957737 2.473260 0.000000 41 H 8.205808 8.805930 10.089091 7.325645 5.423818 42 H 11.086978 12.243205 13.918287 11.567048 9.481662 43 H 9.720083 11.164978 13.133975 11.536902 9.226409 44 H 6.026953 7.105360 9.057764 8.292696 6.097758 45 H 4.824261 5.524374 7.339460 6.662737 4.587114 46 H 5.804900 6.869970 8.446129 6.371992 4.036518 47 H 5.371487 6.958545 8.857925 7.541280 5.154916 48 H 6.700657 8.106383 9.918048 8.081860 5.697042 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953017 2.522812 0.000000 44 H 4.472759 5.980393 4.525140 0.000000 45 H 4.562844 7.193157 6.080591 1.772827 0.000000 46 H 3.490849 6.395495 6.058332 4.762409 4.401568 47 H 4.892009 6.872569 5.984576 4.908077 4.821358 48 H 3.550087 5.131422 4.545185 4.413758 4.734833 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305668 0.0724291 0.0656208 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9868777473 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= -0.000038 -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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1283. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2450 1406. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 216. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3130 1504. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 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 -0.000000072 -0.000000033 0.000000070 2 9 0.000000173 0.000000707 0.000000387 3 9 0.000000099 0.000000866 0.000000182 4 8 0.000000030 0.000000104 -0.000000188 5 7 -0.000000160 -0.000000021 0.000000563 6 7 0.000000436 -0.000000303 0.000000556 7 7 0.000000291 -0.000000080 0.000000846 8 7 -0.000000055 -0.000000115 -0.000000348 9 7 -0.000000458 -0.000001477 -0.000000818 10 6 0.000000241 -0.000000209 0.000000486 11 6 0.000000540 0.000000163 0.000000706 12 6 0.000000366 -0.000000012 0.000000260 13 6 0.000000160 0.000000449 0.000000207 14 6 0.000000016 0.000000222 -0.000000057 15 6 -0.000000139 0.000000537 -0.000000234 16 6 -0.000000080 0.000000092 -0.000000226 17 6 -0.000000146 -0.000000158 -0.000000415 18 6 -0.000000336 -0.000000416 0.000000055 19 6 -0.000000253 -0.000001388 -0.000000606 20 6 -0.000000242 -0.000000541 -0.000000378 21 6 -0.000000237 -0.000000796 -0.000000507 22 6 -0.000000215 -0.000001056 -0.000000530 23 6 -0.000000425 -0.000001018 -0.000000498 24 6 -0.000000352 -0.000000815 -0.000000682 25 6 -0.000000202 -0.000000618 -0.000000466 26 6 0.000000188 0.000000494 0.000000197 27 6 0.000000162 0.000000530 0.000000111 28 6 0.000000055 0.000000856 0.000000193 29 6 0.000000268 0.000000987 0.000000388 30 6 0.000000266 0.000000937 0.000000447 31 6 0.000000095 0.000000825 0.000000225 32 1 0.000000235 -0.000000438 0.000000633 33 1 0.000000327 0.000000366 0.000000760 34 1 -0.000000076 -0.000000066 0.000000044 35 1 0.000000059 0.000000507 0.000000059 36 1 -0.000000077 -0.000000401 -0.000000327 37 1 -0.000000160 -0.000000791 -0.000000338 38 1 -0.000000268 -0.000001224 -0.000000514 39 1 -0.000000316 -0.000000861 -0.000000614 40 1 -0.000000240 -0.000000425 -0.000000493 41 1 0.000000028 0.000000436 0.000000078 42 1 0.000000255 0.000001182 0.000000453 43 1 0.000000284 0.000001112 0.000000545 44 1 0.000000221 0.000000230 0.000000430 45 1 0.000000069 -0.000000032 0.000000378 46 1 -0.000000130 0.000000427 -0.000000380 47 1 -0.000000162 0.000000549 -0.000000403 48 1 -0.000000064 0.000000717 -0.000000235 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001477 RMS 0.000000485 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 0.000000053 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= 2.09D-11 DEPred=-2.63D-11 R=-7.96D-01 Trust test=-7.96D-01 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 Eigenvalues --- 0.00208 0.00314 0.00342 0.00420 0.00693 Eigenvalues --- 0.00849 0.00956 0.01331 0.01483 0.01655 Eigenvalues --- 0.01805 0.01915 0.02037 0.02072 0.02078 Eigenvalues --- 0.02139 0.02150 0.02169 0.02184 0.02194 Eigenvalues --- 0.02203 0.02211 0.02219 0.02236 0.02242 Eigenvalues --- 0.02261 0.02269 0.02286 0.02295 0.02405 Eigenvalues --- 0.02449 0.02500 0.03199 0.04546 0.04780 Eigenvalues --- 0.04888 0.05064 0.05448 0.05546 0.05598 Eigenvalues --- 0.05845 0.05929 0.06537 0.06701 0.07449 Eigenvalues --- 0.07472 0.08510 0.08659 0.09840 0.12720 Eigenvalues --- 0.14921 0.15364 0.15819 0.15903 0.15961 Eigenvalues --- 0.15993 0.16001 0.16002 0.16010 0.16019 Eigenvalues --- 0.16028 0.16098 0.16137 0.16943 0.18126 Eigenvalues --- 0.19091 0.19489 0.20764 0.21668 0.22109 Eigenvalues --- 0.22191 0.22859 0.23070 0.23505 0.23795 Eigenvalues --- 0.24234 0.24562 0.24804 0.24900 0.25010 Eigenvalues --- 0.25114 0.25378 0.25755 0.26233 0.26706 Eigenvalues --- 0.27493 0.28591 0.29548 0.29970 0.30756 Eigenvalues --- 0.32719 0.33564 0.34462 0.34500 0.34552 Eigenvalues --- 0.34685 0.34731 0.34786 0.35066 0.35349 Eigenvalues --- 0.35419 0.35446 0.35482 0.35496 0.35556 Eigenvalues --- 0.35679 0.35915 0.35996 0.36440 0.37006 Eigenvalues --- 0.39749 0.40964 0.41539 0.42242 0.42531 Eigenvalues --- 0.42975 0.44035 0.45490 0.45689 0.46795 Eigenvalues --- 0.46915 0.46964 0.47452 0.47718 0.47839 Eigenvalues --- 0.48076 0.48761 0.49269 0.51544 0.51823 Eigenvalues --- 0.52971 0.54203 0.54352 0.56791 0.59576 Eigenvalues --- 0.62415 0.68012 1.26607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 254 253 252 251 250 249 248 247 246 245 RFO step: Lambda=-5.07590925D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08477187D-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 3.27903 0.00000 0.00000 0.00000 0.00000 3.27903 R2 3.23777 -0.00000 0.00000 -0.00000 -0.00000 3.23777 R3 2.55707 0.00000 0.00000 0.00000 0.00000 2.55707 R4 2.53667 -0.00000 0.00000 0.00000 0.00000 2.53667 R5 2.64916 0.00000 0.00000 -0.00000 -0.00000 2.64916 R6 1.84578 0.00000 0.00000 0.00000 0.00000 1.84578 R7 2.54818 0.00000 0.00000 0.00000 0.00000 2.54818 R8 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R9 2.72919 -0.00000 0.00000 -0.00000 -0.00000 2.72919 R10 2.49586 -0.00000 0.00000 -0.00000 -0.00000 2.49586 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49618 -0.00000 0.00000 -0.00000 -0.00000 2.49618 R13 2.46433 0.00000 0.00000 -0.00000 -0.00000 2.46433 R14 2.60306 0.00000 0.00000 0.00000 0.00000 2.60306 R15 2.19649 -0.00000 0.00000 -0.00000 -0.00000 2.19649 R16 2.04433 -0.00000 0.00000 -0.00000 -0.00000 2.04433 R17 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R18 2.93361 -0.00000 0.00000 -0.00000 -0.00000 2.93360 R19 2.06229 0.00000 0.00000 0.00000 0.00000 2.06229 R20 2.06255 0.00000 0.00000 0.00000 0.00000 2.06255 R21 2.95554 0.00000 0.00000 0.00000 0.00000 2.95554 R22 2.87914 0.00000 0.00000 0.00000 0.00000 2.87914 R23 2.89677 -0.00000 0.00000 -0.00000 -0.00000 2.89676 R24 2.84058 0.00000 0.00000 -0.00000 -0.00000 2.84058 R25 2.06661 0.00000 0.00000 0.00000 0.00000 2.06661 R26 2.06442 0.00000 0.00000 0.00000 0.00000 2.06442 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59095 -0.00000 0.00000 -0.00000 -0.00000 2.59094 R30 2.04201 -0.00000 0.00000 -0.00000 -0.00000 2.04201 R31 2.77577 -0.00000 0.00000 -0.00000 -0.00000 2.77577 R32 2.70034 0.00000 0.00000 0.00000 0.00000 2.70034 R33 2.64985 -0.00000 0.00000 -0.00000 -0.00000 2.64985 R34 2.64868 0.00000 0.00000 0.00000 0.00000 2.64868 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05052 -0.00000 0.00000 0.00000 0.00000 2.05052 R37 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R38 2.04967 -0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64725 0.00000 0.00000 0.00000 0.00000 2.64725 R40 2.61851 -0.00000 0.00000 -0.00000 -0.00000 2.61851 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 2.63625 0.00000 0.00000 -0.00000 -0.00000 2.63625 R44 2.63798 0.00000 0.00000 0.00000 0.00000 2.63798 R45 2.61936 0.00000 0.00000 0.00000 0.00000 2.61936 R46 2.04628 0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61876 -0.00000 0.00000 -0.00000 -0.00000 2.61876 R48 2.62818 -0.00000 0.00000 0.00000 0.00000 2.62818 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61715 -0.00000 0.00000 -0.00000 -0.00000 2.61715 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56465 0.00000 0.00000 0.00000 0.00000 1.56465 A2 1.85758 -0.00000 0.00000 -0.00000 -0.00000 1.85758 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.11036 0.00000 0.00000 0.00000 0.00000 2.11036 A5 2.25826 -0.00000 0.00000 -0.00000 -0.00000 2.25826 A6 1.78747 -0.00000 0.00000 -0.00000 -0.00000 1.78747 A7 1.78454 0.00000 0.00000 -0.00000 -0.00000 1.78454 A8 1.96018 0.00000 0.00000 -0.00000 -0.00000 1.96018 A9 2.01053 0.00000 0.00000 0.00000 0.00000 2.01053 A10 2.12142 -0.00000 0.00000 -0.00000 -0.00000 2.12142 A11 2.15121 -0.00000 0.00000 -0.00000 -0.00000 2.15121 A12 1.92827 0.00000 0.00000 0.00000 0.00000 1.92827 A13 2.14580 -0.00000 0.00000 -0.00000 -0.00000 2.14580 A14 2.20906 -0.00000 0.00000 -0.00000 -0.00000 2.20906 A15 1.96613 0.00000 0.00000 0.00000 0.00000 1.96613 A16 1.90001 -0.00000 0.00000 -0.00000 -0.00000 1.90001 A17 1.85811 -0.00000 0.00000 0.00000 0.00000 1.85811 A18 1.92877 -0.00000 0.00000 -0.00000 -0.00000 1.92877 A19 1.91261 -0.00000 0.00000 0.00000 0.00000 1.91261 A20 1.89580 0.00000 0.00000 -0.00000 -0.00000 1.89580 A21 1.91772 0.00000 0.00000 0.00000 0.00000 1.91772 A22 1.92664 0.00000 0.00000 -0.00000 -0.00000 1.92664 A23 1.87161 -0.00000 0.00000 -0.00000 -0.00000 1.87161 A24 1.90814 -0.00000 0.00000 -0.00000 -0.00000 1.90814 A25 1.91361 0.00000 0.00000 -0.00000 -0.00000 1.91361 A26 1.92589 0.00000 0.00000 0.00000 0.00000 1.92589 A27 1.94557 0.00000 0.00000 -0.00000 -0.00000 1.94557 A28 1.92735 -0.00000 0.00000 -0.00000 -0.00000 1.92735 A29 1.88481 -0.00000 0.00000 -0.00000 -0.00000 1.88481 A30 1.91094 0.00000 0.00000 0.00000 0.00000 1.91094 A31 1.90346 0.00000 0.00000 0.00000 0.00000 1.90346 A32 1.89059 -0.00000 0.00000 0.00000 0.00000 1.89059 A33 1.92333 -0.00000 0.00000 -0.00000 -0.00000 1.92333 A34 1.92668 0.00000 0.00000 0.00000 0.00000 1.92668 A35 1.93064 0.00000 0.00000 -0.00000 -0.00000 1.93064 A36 1.89681 0.00000 0.00000 0.00000 0.00000 1.89681 A37 1.89567 0.00000 0.00000 -0.00000 -0.00000 1.89567 A38 1.88984 -0.00000 0.00000 0.00000 0.00000 1.88984 A39 1.98237 -0.00000 0.00000 -0.00000 -0.00000 1.98237 A40 2.14282 0.00000 0.00000 0.00000 0.00000 2.14282 A41 2.15772 -0.00000 0.00000 -0.00000 -0.00000 2.15772 A42 1.92753 0.00000 0.00000 0.00000 0.00000 1.92753 A43 2.10674 0.00000 0.00000 0.00000 0.00000 2.10675 A44 2.24865 -0.00000 0.00000 -0.00000 -0.00000 2.24865 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08828 -0.00000 0.00000 -0.00000 -0.00000 2.08828 A47 2.20485 0.00000 0.00000 0.00000 0.00000 2.20485 A48 2.11523 -0.00000 0.00000 -0.00000 -0.00000 2.11523 A49 2.09293 0.00000 0.00000 -0.00000 -0.00000 2.09293 A50 2.07503 -0.00000 0.00000 0.00000 0.00000 2.07503 A51 2.10856 0.00000 0.00000 -0.00000 -0.00000 2.10856 A52 2.09844 -0.00000 0.00000 -0.00000 -0.00000 2.09844 A53 2.07604 -0.00000 0.00000 0.00000 0.00000 2.07604 A54 2.09029 0.00000 0.00000 -0.00000 -0.00000 2.09029 A55 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A56 2.09297 -0.00000 0.00000 -0.00000 -0.00000 2.09297 A57 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A58 2.09562 -0.00000 0.00000 -0.00000 -0.00000 2.09562 A59 2.09378 -0.00000 0.00000 0.00000 0.00000 2.09378 A60 2.09023 0.00000 0.00000 0.00000 0.00000 2.09023 A61 2.09301 -0.00000 0.00000 -0.00000 -0.00000 2.09301 A62 2.09994 0.00000 0.00000 0.00000 0.00000 2.09994 A63 2.10844 -0.00000 0.00000 -0.00000 -0.00000 2.10844 A64 2.08255 0.00000 0.00000 -0.00000 -0.00000 2.08255 A65 2.09216 0.00000 0.00000 0.00000 0.00000 2.09216 A66 2.09985 -0.00000 0.00000 -0.00000 -0.00000 2.09985 A67 2.14042 0.00000 0.00000 0.00000 0.00000 2.14042 A68 2.04281 -0.00000 0.00000 -0.00000 -0.00000 2.04281 A69 2.09460 -0.00000 0.00000 -0.00000 -0.00000 2.09460 A70 2.08652 -0.00000 0.00000 -0.00000 -0.00000 2.08652 A71 2.10207 0.00000 0.00000 0.00000 0.00000 2.10207 A72 2.07032 -0.00000 0.00000 -0.00000 -0.00000 2.07032 A73 2.07626 -0.00000 0.00000 -0.00000 -0.00000 2.07625 A74 2.13661 0.00000 0.00000 0.00000 0.00000 2.13661 A75 2.06268 0.00000 0.00000 -0.00000 -0.00000 2.06268 A76 2.10028 -0.00000 0.00000 -0.00000 -0.00000 2.10028 A77 2.12022 0.00000 0.00000 0.00000 0.00000 2.12022 A78 2.08244 0.00000 0.00000 0.00000 0.00000 2.08244 A79 2.11981 0.00000 0.00000 0.00000 0.00000 2.11981 A80 2.08094 -0.00000 0.00000 -0.00000 -0.00000 2.08094 A81 2.08299 0.00000 0.00000 0.00000 0.00000 2.08299 A82 2.05295 -0.00000 0.00000 -0.00000 -0.00000 2.05295 A83 2.14724 -0.00000 0.00000 -0.00000 -0.00000 2.14724 A84 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 A85 3.14243 -0.00000 0.00000 -0.00000 -0.00000 3.14243 D1 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D2 3.11763 0.00000 0.00000 0.00001 0.00001 3.11764 D3 0.00680 -0.00000 0.00000 -0.00000 -0.00000 0.00680 D4 -3.11241 -0.00000 0.00000 0.00000 0.00000 -3.11241 D5 1.26821 -0.00000 0.00000 -0.00000 -0.00000 1.26821 D6 -0.83759 0.00000 0.00000 -0.00000 -0.00000 -0.83759 D7 -2.93621 -0.00000 0.00000 -0.00000 -0.00000 -2.93622 D8 0.00279 0.00000 0.00000 0.00000 0.00000 0.00279 D9 3.11014 -0.00000 0.00000 -0.00000 -0.00000 3.11013 D10 -0.00386 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00106 D121 3.13842 0.00000 0.00000 -0.00000 -0.00000 3.13842 D122 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D123 -0.00389 0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14058 0.00000 0.00000 0.00000 0.00000 3.14058 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 0.000027 0.000004 NO Predicted change in Energy=-1.718071D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963930 7.975234 6.692537 2 9 0 -2.001262 10.812193 2.800645 3 9 0 2.380795 9.369817 -0.041607 4 8 0 1.081695 8.427954 4.472777 5 7 0 1.113058 11.199951 5.092892 6 7 0 2.115476 10.928000 5.952826 7 7 0 2.702486 12.609297 4.559580 8 7 0 -0.488442 7.381185 6.490046 9 7 0 3.763521 4.213866 11.973990 10 6 0 3.041951 11.797872 5.593176 11 6 0 1.480421 12.199219 4.271088 12 6 0 -0.110830 10.433496 5.113689 13 6 0 -0.055747 9.193708 4.181044 14 6 0 -1.351871 8.340591 4.376920 15 6 0 -1.362348 7.116074 3.454837 16 6 0 -1.474215 7.892838 5.806628 17 6 0 -2.183560 7.277739 8.049043 18 6 0 -0.863940 7.032996 7.768803 19 6 0 2.979740 4.694533 11.262891 20 6 0 0.123597 6.439555 8.679947 21 6 0 -0.114766 6.363667 10.059696 22 6 0 0.815700 5.790179 10.909671 23 6 0 2.015252 5.284744 10.389201 24 6 0 2.268869 5.362417 9.013679 25 6 0 1.328756 5.935248 8.172198 26 6 0 0.065415 9.648017 2.731833 27 6 0 1.181929 9.294130 1.974005 28 6 0 1.294469 9.726225 0.661790 29 6 0 0.328221 10.510804 0.052517 30 6 0 -0.790361 10.871021 0.796339 31 6 0 -0.900856 10.438656 2.107409 32 1 0 3.995475 11.851799 6.101310 33 1 0 0.834181 12.593238 3.499032 34 1 0 0.907116 7.988418 5.327388 35 1 0 -2.211777 8.973379 4.140052 36 1 0 -2.733602 7.070144 8.955699 37 1 0 -1.028463 6.771485 10.479524 38 1 0 0.624294 5.738304 11.976024 39 1 0 3.197543 4.971593 8.611795 40 1 0 1.519892 5.989465 7.106323 41 1 0 1.956955 8.682333 2.418513 42 1 0 0.450739 10.829931 -0.976322 43 1 0 -1.578963 11.482783 0.372261 44 1 0 -0.940224 11.085493 4.834445 45 1 0 -0.254947 10.108836 6.145724 46 1 0 -0.479318 6.499204 3.636940 47 1 0 -2.254897 6.511465 3.634822 48 1 0 -1.362588 7.423912 2.406343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911403 0.000000 3 F 8.709744 5.418604 0.000000 4 O 4.636741 4.240901 4.791078 0.000000 5 N 5.438703 3.886354 5.596394 2.840686 0.000000 6 N 5.921685 5.186250 6.199319 3.083744 1.348438 7 N 7.624455 5.333730 5.636367 4.485324 2.190196 8 N 2.553808 5.260429 7.406056 2.762323 4.370334 9 N 9.343459 12.685460 13.148016 9.012154 10.157748 10 C 7.203594 5.848401 6.171172 4.056384 2.080486 11 C 6.592247 4.025936 5.235984 3.797644 1.344936 12 C 4.083625 3.011199 5.823803 2.419728 1.444225 13 C 4.031105 2.882711 4.878374 1.401878 2.494510 14 C 2.845049 3.002527 5.874987 2.437019 3.842451 15 C 3.712940 3.807555 5.596034 2.954755 5.048654 16 C 1.735187 4.223310 7.158521 2.932265 4.259155 17 C 1.713355 6.330188 9.522014 4.977405 5.915257 18 C 2.540889 6.344952 8.774482 4.073719 5.332216 19 C 8.184030 11.569172 12.247803 7.977885 9.158267 20 C 3.980067 7.628970 9.473483 4.750995 6.042132 21 C 4.696024 8.720210 10.830562 6.075068 7.040335 22 C 6.069950 9.945461 11.627287 6.961480 7.949149 23 C 6.759905 10.211330 11.208175 6.764271 7.990902 24 C 6.292591 9.302465 9.903029 5.605951 7.126378 25 C 4.977760 7.982931 8.964911 4.467699 6.102929 26 C 5.259497 2.373014 3.623582 2.356324 3.013412 27 C 6.418113 3.622230 2.346423 2.646539 3.655728 28 C 7.587480 4.076257 1.342347 4.031676 4.673269 29 C 7.833086 3.615181 2.350270 4.944157 5.147453 30 C 6.919186 2.342432 3.607214 4.794723 4.710793 31 C 5.598939 1.353145 4.065700 3.683530 3.680832 32 H 7.988155 6.923585 6.819300 4.781731 3.122521 33 H 6.778649 3.420469 5.031757 4.284744 2.135278 34 H 4.104730 4.776693 5.736383 0.976744 3.226661 35 H 2.842043 2.284636 6.223756 3.354870 4.113399 36 H 2.448293 7.240438 10.601748 6.041252 6.839107 37 H 4.419990 8.731485 11.360834 6.578575 7.294739 38 H 6.767159 10.808583 12.676618 7.983868 8.800340 39 H 7.118227 9.742158 9.741294 5.792643 7.451187 40 H 4.921296 7.361799 7.953668 3.615772 5.600766 41 H 6.556095 4.511077 2.589298 2.247397 3.768669 42 H 8.866829 4.503122 2.594367 5.988346 6.116449 43 H 7.359818 2.554423 4.507282 5.764140 5.441629 44 H 4.149892 2.310160 6.143988 3.358791 2.072646 45 H 3.491397 3.838473 6.765822 2.722265 2.042161 46 H 4.205786 4.649470 5.472875 2.618293 5.172280 47 H 3.463375 4.388216 6.570841 3.938013 5.954074 48 H 4.608656 3.470421 4.877696 3.354515 5.254031 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432707 6.421984 0.000000 9 N 9.167882 11.250890 7.627892 0.000000 10 C 1.320751 1.357191 5.724961 9.937434 0.000000 11 C 2.201712 1.320922 5.658060 11.327537 2.085035 12 C 2.430045 3.599429 3.369503 10.037834 3.468639 13 C 3.295631 4.406516 2.967146 10.005780 4.286201 14 C 4.604417 5.890078 2.476140 10.045524 5.721691 15 C 5.732886 6.922343 3.169619 10.357282 6.774185 16 C 4.703133 6.422223 1.304069 8.888479 5.974162 17 C 6.016664 8.029652 2.305341 7.756307 7.332725 18 C 5.229316 7.356197 1.377481 6.858899 6.534017 19 C 8.234067 10.375681 6.482780 1.162331 9.088838 20 C 5.617019 7.854541 2.461083 5.390125 6.837873 21 C 6.532494 8.786129 3.730600 4.829832 7.710074 22 C 7.256509 9.507049 4.874954 3.508159 8.325484 23 C 7.178983 9.386472 5.085958 2.591289 8.153331 24 C 6.353586 8.517294 4.248166 3.509500 7.328887 25 C 5.520155 7.712398 2.867504 4.831652 6.629989 26 C 4.026897 4.366232 4.423737 11.341227 4.654989 27 C 4.401369 4.470751 5.181131 11.509708 4.777740 28 C 5.487566 5.048503 6.530433 12.823736 5.627076 29 C 6.179157 5.509485 7.204390 13.913096 6.302363 30 C 5.919163 5.420660 6.684939 13.783883 6.209292 31 C 4.911715 4.869178 5.359638 12.563989 5.435417 32 H 2.099964 2.150013 6.343739 9.637437 1.081812 33 H 3.230455 2.148390 6.153129 12.272726 3.145201 34 H 3.239204 5.016513 1.915226 8.159878 4.374940 35 H 5.082500 6.127469 3.320758 10.942017 6.139298 36 H 6.885772 8.919593 3.349169 7.712393 8.186269 37 H 6.903039 9.112944 4.071767 5.633645 8.106123 38 H 8.089220 10.321486 5.833798 3.489794 9.127112 39 H 6.612092 8.660257 4.888194 3.492683 7.465544 40 H 5.106309 7.190730 2.519938 5.646308 6.192243 41 H 4.190408 4.534427 4.924463 10.702243 4.578459 42 H 7.126995 6.235601 8.277836 14.915007 7.128085 43 H 6.715606 6.093724 7.445779 14.696237 6.979260 44 H 3.257741 3.958138 4.082526 10.968937 4.115929 45 H 2.515381 4.185041 2.759196 9.212353 3.745355 46 H 5.631209 6.950423 2.986334 9.629686 6.655981 47 H 6.631672 7.912925 3.468296 10.537648 7.735493 48 H 6.078906 6.931773 4.176432 11.319066 6.977636 11 12 13 14 15 11 C 0.000000 12 C 2.521871 0.000000 13 C 3.376539 1.552397 0.000000 14 C 4.787702 2.542295 1.564006 0.000000 15 C 5.880983 3.914509 2.559521 1.532902 0.000000 16 C 5.443590 2.965456 2.519294 1.503169 2.479273 17 C 7.205461 4.782397 4.812478 3.912269 4.669823 18 C 6.664825 4.379521 4.265427 3.667799 4.343456 19 C 10.365982 8.961027 8.922405 8.914774 9.256527 20 C 7.379210 5.359545 5.278035 4.930212 5.474256 21 C 8.372948 6.405193 6.524657 6.142686 6.763633 22 C 9.251401 7.484134 7.590642 7.340286 7.878860 23 C 9.248098 7.672086 7.623008 7.538119 7.927632 24 C 8.357971 6.825594 6.590674 6.593846 6.867443 25 C 7.380989 5.626822 5.335140 5.232167 5.557866 26 C 3.298512 2.514215 1.523577 2.534635 2.995326 27 C 3.715538 3.581480 2.532379 3.619859 3.661986 28 C 4.379191 4.721706 3.806811 4.767105 4.655393 29 C 4.687713 5.080769 4.350507 5.121816 5.094900 30 C 4.358261 4.392346 3.848281 4.420287 4.636207 31 C 3.667638 3.108357 2.562043 3.123455 3.614981 32 H 3.129842 4.455190 5.212031 6.625422 7.624774 33 H 1.081178 2.857385 3.579653 4.861534 5.901357 34 H 4.378960 2.657120 1.921961 2.475972 3.068860 35 H 4.904644 2.737497 2.167647 1.093602 2.154212 36 H 8.124714 5.740393 5.871777 4.948579 5.669385 37 H 8.619713 6.560835 6.817931 6.309394 7.041054 38 H 10.091700 8.347268 8.553595 8.271850 8.857518 39 H 8.604000 7.281103 6.931212 7.069758 7.210105 40 H 6.826504 5.136074 4.615958 4.607001 4.786429 41 H 4.003450 3.821817 2.723782 3.860113 3.813779 42 H 5.520010 6.128684 5.434352 6.172797 6.059307 43 H 5.007390 5.073219 4.697539 5.095315 5.349518 44 H 2.723468 1.091316 2.188169 2.813054 4.223482 45 H 3.300827 1.091453 2.176489 2.731044 4.174187 46 H 6.060767 4.218439 2.781334 2.167862 1.092443 47 H 6.834324 4.708121 3.511275 2.170684 1.092973 48 H 5.862041 4.237242 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735481 6.607681 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719644 3.026245 2.501490 3.716135 1.402242 22 C 5.975444 4.403588 3.772379 2.451178 2.423296 23 C 6.322856 5.203691 4.267625 1.428958 2.798838 24 C 5.540657 4.941974 3.762319 2.451604 2.423591 25 C 4.157490 3.762155 2.485095 3.717191 1.401621 26 C 3.860761 6.240900 5.750921 10.286362 6.758526 27 C 4.869057 7.231766 6.548128 10.520067 7.364667 28 C 6.123421 8.524277 7.900750 11.855017 8.744369 29 C 6.573608 8.983662 8.547366 12.904730 9.541986 30 C 5.868580 8.213063 7.959341 12.724440 9.089802 31 C 4.527047 6.851258 6.606910 11.483763 7.761479 32 H 6.758529 7.930711 7.043814 8.882573 7.136749 33 H 5.722539 7.619967 7.213241 11.281421 8.075557 34 H 2.430956 4.179086 3.163855 7.097581 3.775253 35 H 2.118737 4.261010 4.330079 9.797715 5.699552 36 H 3.489918 1.080586 2.214890 6.603707 2.938924 37 H 4.826186 2.738207 2.728271 4.581821 2.162382 38 H 6.863469 5.067059 4.646696 2.673227 3.406842 39 H 6.182876 5.881435 4.632026 2.674418 3.407154 40 H 3.778453 4.032856 2.685236 4.591847 2.151397 41 H 4.886262 7.128788 6.269239 9.755596 6.899044 42 H 7.638088 10.050613 9.624049 13.922547 10.612538 43 H 6.513910 8.773877 8.661448 13.618661 9.866636 44 H 3.379843 5.136003 5.003899 9.876002 6.124079 45 H 2.551911 3.918838 3.530729 8.121779 4.475401 46 H 2.763980 4.793455 4.183917 8.566041 5.079270 47 H 2.689683 4.480804 4.392784 9.428155 5.578144 48 H 3.434282 5.703984 5.399763 10.234441 6.521949 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426822 1.400862 0.000000 25 C 2.414528 2.788912 2.410298 1.385655 0.000000 26 C 8.032246 9.073195 9.026367 7.917269 6.706582 27 C 8.697552 9.605098 9.358693 8.136142 7.051329 28 C 10.080346 10.988210 10.717687 9.473454 8.413021 29 C 10.841522 11.849039 11.704906 10.515438 9.373687 30 C 10.323877 11.431267 11.449933 10.355109 9.124462 31 C 8.970079 10.101223 10.181089 9.138485 7.876135 32 H 7.917227 8.365078 8.089098 7.319504 6.812162 33 H 9.096722 10.059797 10.113528 9.206217 8.149350 34 H 5.106740 6.000208 5.844636 4.726415 3.533586 35 H 6.800752 8.070076 8.397957 7.541053 6.166345 36 H 2.928519 4.248984 5.272021 5.286247 4.290060 37 H 1.085087 2.132821 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158353 3.409018 3.873519 39 H 3.873716 3.409324 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394010 2.142933 1.084233 41 H 8.249600 9.042498 8.664807 7.390220 6.406715 42 H 11.918934 12.915461 12.742524 11.532538 10.412697 43 H 11.054212 12.213810 12.315565 11.266711 10.003448 44 H 7.090858 8.248151 8.557970 7.779324 6.543233 45 H 5.418959 6.518610 6.814160 6.092890 4.902403 46 H 6.434521 7.421078 7.300057 6.144440 4.914849 47 H 6.773552 7.929202 8.084594 7.121578 5.810540 48 H 7.826557 8.928640 8.928151 7.816274 6.534871 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395957 2.380279 2.723385 2.395500 1.384939 32 H 5.626313 5.611805 6.434429 7.199647 7.211717 33 H 3.139096 3.651129 4.059750 4.058447 3.593009 34 H 3.193686 3.609097 4.993778 5.875527 5.632161 35 H 2.761126 4.038796 4.995883 5.052050 4.099010 36 H 7.294959 8.307921 9.595262 10.023949 9.208584 37 H 8.336528 9.142943 10.512583 11.159998 10.517935 38 H 10.052525 10.629922 12.015180 12.846573 12.382706 39 H 8.139601 8.173572 9.456786 10.591369 10.572983 40 H 5.885292 6.113568 7.452933 8.462787 8.305586 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411441 3.870182 3.380227 2.164331 1.084430 44 H 2.738362 3.986807 4.924684 4.980568 4.046574 45 H 3.459716 4.486824 5.711446 6.134234 5.429872 46 H 3.321291 3.651945 4.734079 5.439958 5.222887 47 H 4.004647 4.723697 5.636631 5.958198 5.404405 48 H 2.663039 3.187350 3.924801 4.234174 3.847352 31 32 33 34 35 31 C 0.000000 32 H 6.474741 0.000000 33 H 3.096642 4.161173 0.000000 34 H 4.431782 5.006259 4.955055 0.000000 35 H 2.827929 7.117711 4.774112 3.479570 0.000000 36 H 7.848879 8.734543 8.544522 5.221370 5.204331 37 H 9.140936 8.379635 9.278443 5.636656 6.814504 38 H 11.036709 9.124251 10.903832 7.024768 8.939322 39 H 9.433593 7.367256 9.477093 5.013444 8.079079 40 H 7.116492 6.442478 7.555962 2.745163 5.623865 41 H 3.368759 5.269163 4.209907 3.169421 4.519594 42 H 3.389588 7.981369 4.825461 6.929591 6.059130 43 H 2.135596 8.002033 4.102812 6.553202 4.570974 44 H 2.802975 5.152989 2.684238 3.639716 2.561260 45 H 4.102921 4.594124 3.789911 2.552692 3.023436 46 H 4.246933 7.399133 6.235507 2.645293 3.062039 47 H 4.425974 8.583116 6.822669 3.878724 2.513591 48 H 3.064512 7.871963 5.722036 3.742022 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306239 0.000000 38 H 4.708676 2.457353 0.000000 39 H 6.300847 4.958543 4.304358 0.000000 40 H 4.762381 4.299319 4.957738 2.473261 0.000000 41 H 8.205808 8.805904 10.089069 7.325666 5.423848 42 H 11.086978 12.243179 13.918264 11.567067 9.481685 43 H 9.720081 11.164951 13.133952 11.536919 9.226431 44 H 6.026937 7.105305 9.057721 8.292723 6.097795 45 H 4.824246 5.524315 7.339416 6.662767 4.587159 46 H 5.804909 6.869982 8.446139 6.371976 4.036496 47 H 5.371499 6.958569 8.857944 7.541258 5.154885 48 H 6.700664 8.106389 9.918053 8.081850 5.697030 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953018 2.522813 0.000000 44 H 4.472757 5.980394 4.525142 0.000000 45 H 4.562842 7.193157 6.080593 1.772827 0.000000 46 H 3.490851 6.395498 6.058333 4.762405 4.401566 47 H 4.892012 6.872574 5.984580 4.908075 4.821360 48 H 3.550090 5.131427 4.545188 4.413757 4.734834 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305668 0.0724292 0.0656209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9870937898 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2773. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 3614 3367. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2773. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3103 757. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 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 -0.000000028 0.000000090 -0.000000217 2 9 0.000000230 0.000000693 0.000000430 3 9 0.000000121 0.000000839 0.000000177 4 8 -0.000000019 0.000000106 0.000000133 5 7 0.000000419 -0.000000041 0.000000481 6 7 0.000000117 -0.000000219 0.000000453 7 7 0.000000406 -0.000000099 0.000000828 8 7 -0.000000069 -0.000000121 -0.000000181 9 7 -0.000000404 -0.000001521 -0.000000755 10 6 0.000000296 -0.000000199 0.000000627 11 6 0.000000270 0.000000199 0.000000646 12 6 0.000000021 0.000000158 0.000000409 13 6 -0.000000001 0.000000108 0.000000079 14 6 -0.000000023 0.000000442 -0.000000050 15 6 -0.000000092 0.000000512 -0.000000302 16 6 -0.000000046 0.000000100 -0.000000086 17 6 -0.000000182 -0.000000320 -0.000000147 18 6 -0.000000096 -0.000000257 -0.000000501 19 6 -0.000000467 -0.000001246 -0.000000768 20 6 -0.000000168 -0.000000621 -0.000000353 21 6 -0.000000224 -0.000000833 -0.000000306 22 6 -0.000000316 -0.000001060 -0.000000495 23 6 -0.000000226 -0.000001100 -0.000000638 24 6 -0.000000236 -0.000000848 -0.000000469 25 6 -0.000000240 -0.000000577 -0.000000509 26 6 0.000000063 0.000000568 0.000000216 27 6 0.000000066 0.000000604 0.000000155 28 6 0.000000193 0.000000791 0.000000247 29 6 0.000000168 0.000001016 0.000000375 30 6 0.000000234 0.000000977 0.000000408 31 6 0.000000259 0.000000676 0.000000408 32 1 0.000000276 -0.000000446 0.000000651 33 1 0.000000357 0.000000299 0.000000744 34 1 -0.000000023 0.000000030 -0.000000224 35 1 0.000000041 0.000000441 0.000000067 36 1 -0.000000184 -0.000000373 -0.000000293 37 1 -0.000000195 -0.000000835 -0.000000343 38 1 -0.000000301 -0.000001242 -0.000000516 39 1 -0.000000341 -0.000000818 -0.000000659 40 1 -0.000000228 -0.000000400 -0.000000453 41 1 0.000000048 0.000000418 0.000000025 42 1 0.000000243 0.000001193 0.000000418 43 1 0.000000300 0.000001110 0.000000534 44 1 0.000000217 0.000000233 0.000000480 45 1 0.000000163 -0.000000110 0.000000256 46 1 -0.000000171 0.000000393 -0.000000382 47 1 -0.000000151 0.000000575 -0.000000388 48 1 -0.000000075 0.000000710 -0.000000212 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001521 RMS 0.000000480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000141 RMS 0.000000032 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= -5.46D-11 DEPred=-1.72D-11 R= 3.18D+00 Trust test= 3.18D+00 RLast= 8.83D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 Eigenvalues --- 0.00208 0.00314 0.00342 0.00420 0.00693 Eigenvalues --- 0.00849 0.00956 0.01331 0.01483 0.01655 Eigenvalues --- 0.01805 0.01915 0.02037 0.02072 0.02078 Eigenvalues --- 0.02139 0.02150 0.02169 0.02184 0.02194 Eigenvalues --- 0.02203 0.02211 0.02219 0.02236 0.02242 Eigenvalues --- 0.02261 0.02269 0.02286 0.02295 0.02405 Eigenvalues --- 0.02449 0.02500 0.03199 0.04546 0.04780 Eigenvalues --- 0.04888 0.05064 0.05448 0.05546 0.05598 Eigenvalues --- 0.05845 0.05929 0.06537 0.06701 0.07449 Eigenvalues --- 0.07472 0.08510 0.08659 0.09840 0.12720 Eigenvalues --- 0.14921 0.15364 0.15819 0.15903 0.15961 Eigenvalues --- 0.15993 0.16001 0.16002 0.16010 0.16019 Eigenvalues --- 0.16028 0.16098 0.16137 0.16943 0.18126 Eigenvalues --- 0.19091 0.19489 0.20764 0.21668 0.22109 Eigenvalues --- 0.22191 0.22859 0.23070 0.23505 0.23795 Eigenvalues --- 0.24234 0.24562 0.24804 0.24900 0.25010 Eigenvalues --- 0.25114 0.25378 0.25755 0.26233 0.26706 Eigenvalues --- 0.27493 0.28591 0.29548 0.29970 0.30756 Eigenvalues --- 0.32719 0.33564 0.34462 0.34500 0.34552 Eigenvalues --- 0.34685 0.34731 0.34786 0.35066 0.35349 Eigenvalues --- 0.35419 0.35446 0.35482 0.35496 0.35556 Eigenvalues --- 0.35679 0.35915 0.35996 0.36440 0.37006 Eigenvalues --- 0.39749 0.40964 0.41539 0.42242 0.42531 Eigenvalues --- 0.42975 0.44035 0.45490 0.45689 0.46795 Eigenvalues --- 0.46915 0.46964 0.47452 0.47718 0.47839 Eigenvalues --- 0.48076 0.48761 0.49269 0.51544 0.51823 Eigenvalues --- 0.52971 0.54203 0.54352 0.56791 0.59576 Eigenvalues --- 0.62415 0.68012 1.26607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 255 254 253 252 251 250 249 248 247 246 RFO step: Lambda=-1.68554059D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08477192D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001452 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 -0.00000 0.00000 -0.00000 -0.00000 3.27903 R2 3.23777 0.00000 0.00000 0.00000 0.00000 3.23777 R3 2.55707 0.00000 0.00000 -0.00000 -0.00000 2.55707 R4 2.53667 0.00000 0.00000 -0.00000 -0.00000 2.53667 R5 2.64916 -0.00000 0.00000 -0.00000 -0.00000 2.64916 R6 1.84578 -0.00000 0.00000 -0.00000 -0.00000 1.84578 R7 2.54818 -0.00000 0.00000 -0.00000 -0.00000 2.54818 R8 2.54156 0.00000 0.00000 -0.00000 -0.00000 2.54156 R9 2.72919 0.00000 0.00000 0.00000 0.00000 2.72919 R10 2.49586 0.00000 0.00000 0.00000 0.00000 2.49586 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49618 0.00000 0.00000 0.00000 0.00000 2.49618 R13 2.46433 0.00000 0.00000 0.00000 0.00000 2.46433 R14 2.60306 -0.00000 0.00000 -0.00000 -0.00000 2.60306 R15 2.19649 0.00000 0.00000 0.00000 0.00000 2.19649 R16 2.04433 -0.00000 0.00000 -0.00000 -0.00000 2.04433 R17 2.04313 0.00000 0.00000 -0.00000 -0.00000 2.04313 R18 2.93360 0.00000 0.00000 0.00000 0.00000 2.93360 R19 2.06229 0.00000 0.00000 -0.00000 -0.00000 2.06229 R20 2.06255 -0.00000 0.00000 -0.00000 -0.00000 2.06255 R21 2.95554 -0.00000 0.00000 -0.00000 -0.00000 2.95554 R22 2.87914 -0.00000 0.00000 -0.00000 -0.00000 2.87914 R23 2.89676 0.00000 0.00000 0.00000 0.00000 2.89676 R24 2.84058 -0.00000 0.00000 0.00000 0.00000 2.84058 R25 2.06661 -0.00000 0.00000 -0.00000 -0.00000 2.06661 R26 2.06442 -0.00000 0.00000 0.00000 0.00000 2.06442 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06500 -0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59094 0.00000 0.00000 0.00000 0.00000 2.59095 R30 2.04201 0.00000 0.00000 -0.00000 -0.00000 2.04201 R31 2.77577 0.00000 0.00000 0.00000 0.00000 2.77577 R32 2.70034 -0.00000 0.00000 -0.00000 -0.00000 2.70034 R33 2.64985 0.00000 0.00000 0.00000 0.00000 2.64985 R34 2.64868 0.00000 0.00000 -0.00000 -0.00000 2.64868 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05052 -0.00000 0.00000 -0.00000 -0.00000 2.05052 R37 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R38 2.04967 0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64725 -0.00000 0.00000 -0.00000 -0.00000 2.64725 R40 2.61851 0.00000 0.00000 0.00000 0.00000 2.61851 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 2.63625 0.00000 0.00000 0.00000 0.00000 2.63625 R44 2.63798 -0.00000 0.00000 -0.00000 -0.00000 2.63798 R45 2.61936 -0.00000 0.00000 -0.00000 -0.00000 2.61936 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61876 0.00000 0.00000 0.00000 0.00000 2.61876 R48 2.62818 -0.00000 0.00000 -0.00000 -0.00000 2.62818 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61715 0.00000 0.00000 0.00000 0.00000 2.61715 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56465 0.00000 0.00000 0.00000 0.00000 1.56465 A2 1.85758 0.00000 0.00000 -0.00000 -0.00000 1.85758 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.11036 -0.00000 0.00000 -0.00000 -0.00000 2.11036 A5 2.25826 0.00000 0.00000 0.00000 0.00000 2.25826 A6 1.78747 0.00000 0.00000 0.00000 0.00000 1.78747 A7 1.78454 0.00000 0.00000 0.00000 0.00000 1.78454 A8 1.96018 -0.00000 0.00000 -0.00000 -0.00000 1.96018 A9 2.01053 -0.00000 0.00000 -0.00000 -0.00000 2.01053 A10 2.12142 -0.00000 0.00000 -0.00000 -0.00000 2.12142 A11 2.15121 0.00000 0.00000 0.00000 0.00000 2.15121 A12 1.92827 -0.00000 0.00000 -0.00000 -0.00000 1.92827 A13 2.14580 0.00000 0.00000 -0.00000 -0.00000 2.14580 A14 2.20906 0.00000 0.00000 0.00000 0.00000 2.20906 A15 1.96613 -0.00000 0.00000 -0.00000 -0.00000 1.96613 A16 1.90001 0.00000 0.00000 0.00000 0.00000 1.90001 A17 1.85811 0.00000 0.00000 -0.00000 -0.00000 1.85811 A18 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A19 1.91261 0.00000 0.00000 -0.00000 -0.00000 1.91261 A20 1.89580 0.00000 0.00000 0.00000 0.00000 1.89580 A21 1.91772 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000084 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-5.304325D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963930 7.975235 6.692539 2 9 0 -2.001261 10.812196 2.800646 3 9 0 2.380787 9.369807 -0.041612 4 8 0 1.081694 8.427956 4.472777 5 7 0 1.113063 11.199951 5.092889 6 7 0 2.115474 10.928005 5.952832 7 7 0 2.702498 12.609288 4.559574 8 7 0 -0.488441 7.381191 6.490049 9 7 0 3.763520 4.213865 11.973991 10 6 0 3.041954 11.797872 5.593180 11 6 0 1.480434 12.199211 4.271078 12 6 0 -0.110828 10.433501 5.113687 13 6 0 -0.055747 9.193711 4.181044 14 6 0 -1.351872 8.340595 4.376923 15 6 0 -1.362353 7.116078 3.454841 16 6 0 -1.474214 7.892843 5.806631 17 6 0 -2.183561 7.277737 8.049044 18 6 0 -0.863940 7.032998 7.768804 19 6 0 2.979740 4.694532 11.262892 20 6 0 0.123598 6.439556 8.679949 21 6 0 -0.114777 6.363643 10.059694 22 6 0 0.815689 5.790155 10.909669 23 6 0 2.015253 5.284744 10.389202 24 6 0 2.268881 5.362441 9.013684 25 6 0 1.328767 5.935272 8.172203 26 6 0 0.065413 9.648017 2.731832 27 6 0 1.181925 9.294127 1.974003 28 6 0 1.294464 9.726220 0.661786 29 6 0 0.328216 10.510799 0.052514 30 6 0 -0.790364 10.871020 0.796337 31 6 0 -0.900857 10.438657 2.107409 32 1 0 3.995475 11.851800 6.101320 33 1 0 0.834201 12.593224 3.499014 34 1 0 0.907116 7.988422 5.327388 35 1 0 -2.211777 8.973385 4.140056 36 1 0 -2.733604 7.070141 8.955698 37 1 0 -1.028484 6.771441 10.479520 38 1 0 0.624274 5.738260 11.976020 39 1 0 3.197564 4.971636 8.611802 40 1 0 1.519913 5.989508 7.106331 41 1 0 1.956951 8.682328 2.418510 42 1 0 0.450732 10.829924 -0.976326 43 1 0 -1.578965 11.482782 0.372260 44 1 0 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6.330190 9.522013 4.977406 5.915264 18 C 2.540889 6.344953 8.774482 4.073720 5.332219 19 C 8.184031 11.569174 12.247806 7.977888 9.158269 20 C 3.980067 7.628972 9.473484 4.750998 6.042136 21 C 4.696023 8.720219 10.830570 6.075078 7.040356 22 C 6.069949 9.945469 11.627295 6.961489 7.949167 23 C 6.759906 10.211332 11.208178 6.764274 7.990905 24 C 6.292592 9.302461 9.903024 5.605946 7.126364 25 C 4.977761 7.982926 8.964906 4.467692 6.102913 26 C 5.259497 2.373014 3.623582 2.356324 3.013413 27 C 6.418112 3.622230 2.346423 2.646540 3.655729 28 C 7.587479 4.076257 1.342347 4.031676 4.673271 29 C 7.833086 3.615181 2.350270 4.944157 5.147455 30 C 6.919187 2.342432 3.607214 4.794723 4.710794 31 C 5.598940 1.353145 4.065700 3.683530 3.680833 32 H 7.988155 6.923588 6.819319 4.781734 3.122521 33 H 6.778659 3.420471 5.031737 4.284731 2.135278 34 H 4.104730 4.776692 5.736383 0.976743 3.226658 35 H 2.842042 2.284636 6.223756 3.354870 4.113399 36 H 2.448293 7.240440 10.601748 6.041253 6.839114 37 H 4.419989 8.731501 11.360847 6.578591 7.294774 38 H 6.767158 10.808596 12.676630 7.983880 8.800368 39 H 7.118229 9.742148 9.741283 5.792631 7.451161 40 H 4.921299 7.361787 7.953654 3.615753 5.600731 41 H 6.556094 4.511077 2.589298 2.247398 3.768670 42 H 8.866829 4.503122 2.594368 5.988346 6.116451 43 H 7.359818 2.554423 4.507282 5.764140 5.441631 44 H 4.149900 2.310158 6.143988 3.358791 2.072647 45 H 3.491402 3.838471 6.765822 2.722264 2.042161 46 H 4.205781 4.649470 5.472874 2.618296 5.172280 47 H 3.463368 4.388215 6.570839 3.938014 5.954073 48 H 4.608652 3.470421 4.877694 3.354517 5.254031 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432704 6.421980 0.000000 9 N 9.167884 11.250887 7.627893 0.000000 10 C 1.320751 1.357191 5.724957 9.937432 0.000000 11 C 2.201712 1.320922 5.658058 11.327537 2.085035 12 C 2.430045 3.599430 3.369505 10.037839 3.468639 13 C 3.295635 4.406514 2.967146 10.005783 4.286203 14 C 4.604418 5.890077 2.476140 10.045526 5.721691 15 C 5.732890 6.922341 3.169620 10.357284 6.774187 16 C 4.703131 6.422222 1.304069 8.888479 5.974160 17 C 6.016665 8.029658 2.305341 7.756307 7.332727 18 C 5.229316 7.356198 1.377481 6.858899 6.534016 19 C 8.234068 10.375678 6.482781 1.162331 9.088836 20 C 5.617020 7.854541 2.461083 5.390125 6.837872 21 C 6.532514 8.786150 3.730602 4.829831 7.710093 22 C 7.256527 9.507067 4.874956 3.508159 8.325501 23 C 7.178985 9.386470 5.085958 2.591288 8.153329 24 C 6.353570 8.517271 4.248165 3.509501 7.328864 25 C 5.520136 7.712374 2.867502 4.831652 6.629965 26 C 4.026904 4.366232 4.423737 11.341230 4.654996 27 C 4.401380 4.470751 5.181131 11.509712 4.777749 28 C 5.487578 5.048504 6.530433 12.823739 5.627087 29 C 6.179167 5.509489 7.204390 13.913099 6.302374 30 C 5.919170 5.420665 6.684939 13.783886 6.209301 31 C 4.911720 4.869181 5.359638 12.563992 5.435423 32 H 2.099964 2.150013 6.343734 9.637433 1.081812 33 H 3.230455 2.148390 6.153126 12.272726 3.145201 34 H 3.239206 5.016506 1.915226 8.159881 4.374938 35 H 5.082500 6.127470 3.320759 10.942018 6.139299 36 H 6.885774 8.919600 3.349169 7.712395 8.186271 37 H 6.903072 9.112982 4.071771 5.633644 8.106158 38 H 8.089248 10.321517 5.833801 3.489793 9.127142 39 H 6.612062 8.660217 4.888192 3.492684 7.465506 40 H 5.106271 7.190686 2.519934 5.646308 6.192198 41 H 4.190420 4.534425 4.924463 10.702247 4.578469 42 H 7.127006 6.235606 8.277836 14.915010 7.128097 43 H 6.715611 6.093730 7.445779 14.696240 6.979268 44 H 3.257739 3.958141 4.082529 10.968942 4.115929 45 H 2.515377 4.185040 2.759197 9.212358 3.745352 46 H 5.631215 6.950420 2.986335 9.629688 6.655984 47 H 6.631675 7.912923 3.468297 10.537649 7.735494 48 H 6.078911 6.931772 4.176434 11.319068 6.977639 11 12 13 14 15 11 C 0.000000 12 C 2.521871 0.000000 13 C 3.376535 1.552397 0.000000 14 C 4.787700 2.542295 1.564006 0.000000 15 C 5.880980 3.914509 2.559521 1.532902 0.000000 16 C 5.443590 2.965457 2.519294 1.503169 2.479273 17 C 7.205469 4.782404 4.812480 3.912269 4.669820 18 C 6.664828 4.379526 4.265429 3.667799 4.343455 19 C 10.365982 8.961032 8.922408 8.914775 9.256528 20 C 7.379212 5.359550 5.278038 4.930212 5.474256 21 C 8.372970 6.405212 6.524668 6.142689 6.763630 22 C 9.251420 7.484150 7.590651 7.340289 7.878858 23 C 9.248099 7.672091 7.623011 7.538121 7.927633 24 C 8.357953 6.825587 6.590670 6.593846 6.867447 25 C 7.380969 5.626812 5.335134 5.232166 5.557871 26 C 3.298508 2.514215 1.523577 2.534634 2.995325 27 C 3.715532 3.581480 2.532380 3.619858 3.661984 28 C 4.379185 4.721707 3.806811 4.767105 4.655392 29 C 4.687710 5.080768 4.350507 5.121815 5.094898 30 C 4.358261 4.392346 3.848281 4.420286 4.636206 31 C 3.667637 3.108356 2.562043 3.123455 3.614980 32 H 3.129842 4.455190 5.212034 6.625422 7.624778 33 H 1.081178 2.857386 3.579646 4.861531 5.901350 34 H 4.378953 2.657120 1.921960 2.475972 3.068861 35 H 4.904645 2.737496 2.167646 1.093602 2.154212 36 H 8.124724 5.740400 5.871779 4.948578 5.669380 37 H 8.619751 6.560864 6.817948 6.309399 7.041048 38 H 10.091730 8.347291 8.553608 8.271854 8.857514 39 H 8.603967 7.281087 6.931202 7.069756 7.210112 40 H 6.826465 5.136051 4.615942 4.606998 4.786438 41 H 4.003441 3.821818 2.723783 3.860113 3.813778 42 H 5.520008 6.128684 5.434352 6.172796 6.059305 43 H 5.007392 5.073218 4.697539 5.095314 5.349517 44 H 2.723472 1.091316 2.188170 2.813055 4.223483 45 H 3.300828 1.091452 2.176489 2.731043 4.174186 46 H 6.060762 4.218441 2.781335 2.167862 1.092443 47 H 6.834321 4.708121 3.511275 2.170683 1.092973 48 H 5.862038 4.237242 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735482 6.607681 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719646 3.026243 2.501491 3.716134 1.402242 22 C 5.975445 4.403587 3.772379 2.451178 2.423296 23 C 6.322857 5.203691 4.267626 1.428957 2.798839 24 C 5.540657 4.941976 3.762320 2.451604 2.423591 25 C 4.157489 3.762158 2.485095 3.717191 1.401621 26 C 3.860761 6.240901 5.750922 10.286364 6.758528 27 C 4.869057 7.231766 6.548129 10.520070 7.364669 28 C 6.123421 8.524277 7.900751 11.855020 8.744371 29 C 6.573608 8.983663 8.547367 12.904733 9.541988 30 C 5.868580 8.213064 7.959342 12.724443 9.089804 31 C 4.527047 6.851260 6.606911 11.483766 7.761482 32 H 6.758527 7.930710 7.043811 8.882569 7.136747 33 H 5.722540 7.619977 7.213245 11.281422 8.075560 34 H 2.430955 4.179087 3.163857 7.097583 3.775255 35 H 2.118737 4.261010 4.330079 9.797716 5.699552 36 H 3.489918 1.080586 2.214891 6.603708 2.938925 37 H 4.826190 2.738203 2.728272 4.581820 2.162382 38 H 6.863471 5.067057 4.646696 2.673227 3.406842 39 H 6.182874 5.881437 4.632027 2.674419 3.407154 40 H 3.778451 4.032860 2.685237 4.591847 2.151397 41 H 4.886261 7.128789 6.269240 9.755599 6.899046 42 H 7.638087 10.050614 9.624049 13.922549 10.612540 43 H 6.513910 8.773878 8.661449 13.618664 9.866638 44 H 3.379846 5.136011 5.003905 9.876007 6.124086 45 H 2.551912 3.918845 3.530735 8.121784 4.475407 46 H 2.763979 4.793451 4.183915 8.566042 5.079270 47 H 2.689683 4.480798 4.392782 9.428156 5.578143 48 H 3.434282 5.703980 5.399762 10.234442 6.521949 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426822 1.400862 0.000000 25 C 2.414528 2.788911 2.410298 1.385655 0.000000 26 C 8.032256 9.073204 9.026369 7.917265 6.706576 27 C 8.697561 9.605107 9.358695 8.136138 7.051323 28 C 10.080355 10.988218 10.717690 9.473450 8.413015 29 C 10.841531 11.849048 11.704908 10.515433 9.373681 30 C 10.323887 11.431276 11.449935 10.355105 9.124457 31 C 8.970089 10.101232 10.181091 9.138481 7.876130 32 H 7.917245 8.365094 8.089094 7.319479 6.812135 33 H 9.096744 10.059816 10.113529 9.206199 8.149332 34 H 5.106750 6.000216 5.844639 4.726410 3.533580 35 H 6.800756 8.070079 8.397958 7.541052 6.166344 36 H 2.928515 4.248982 5.272022 5.286252 4.290064 37 H 1.085087 2.132821 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158354 3.409018 3.873519 39 H 3.873716 3.409324 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394009 2.142933 1.084233 41 H 8.249609 9.042507 8.664809 7.390215 6.406709 42 H 11.918943 12.915469 12.742527 11.532534 10.412692 43 H 11.054221 12.213818 12.315568 11.266707 10.003443 44 H 7.090877 8.248168 8.557976 7.779318 6.543225 45 H 5.418980 6.518628 6.814166 6.092883 4.902393 46 H 6.434517 7.421075 7.300058 6.144445 4.914855 47 H 6.773544 7.929195 8.084594 7.121585 5.810548 48 H 7.826555 8.928639 8.928152 7.816278 6.534875 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395957 2.380279 2.723385 2.395500 1.384939 32 H 5.626321 5.611818 6.434445 7.199662 7.211728 33 H 3.139084 3.651111 4.059731 4.058433 3.593001 34 H 3.193686 3.609097 4.993778 5.875526 5.632160 35 H 2.761126 4.038797 4.995883 5.052050 4.099011 36 H 7.294961 8.307921 9.595263 10.023949 9.208585 37 H 8.336544 9.142958 10.512598 11.160013 10.517950 38 H 10.052538 10.629934 12.015193 12.846586 12.382718 39 H 8.139591 8.173561 9.456775 10.591359 10.572974 40 H 5.885277 6.113553 7.452919 8.462774 8.305574 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411440 3.870182 3.380227 2.164331 1.084430 44 H 2.738362 3.986807 4.924684 4.980567 4.046573 45 H 3.459715 4.486825 5.711446 6.134234 5.429871 46 H 3.321291 3.651945 4.734078 5.439957 5.222886 47 H 4.004646 4.723696 5.636630 5.958196 5.404403 48 H 2.663038 3.187348 3.924799 4.234172 3.847350 31 32 33 34 35 31 C 0.000000 32 H 6.474748 0.000000 33 H 3.096636 4.161173 0.000000 34 H 4.431781 5.006258 4.955045 0.000000 35 H 2.827930 7.117711 4.774113 3.479570 0.000000 36 H 7.848881 8.734543 8.544535 5.221371 5.204330 37 H 9.140952 8.379669 9.278482 5.636671 6.814510 38 H 11.036722 9.124279 10.903863 7.024780 8.939326 39 H 9.433583 7.367213 9.477061 5.013434 8.079076 40 H 7.116479 6.442431 7.555925 2.745144 5.623862 41 H 3.368759 5.269177 4.209889 3.169422 4.519594 42 H 3.389588 7.981385 4.825448 6.929591 6.059130 43 H 2.135596 8.002043 4.102809 6.553201 4.570974 44 H 2.802975 5.152988 2.684245 3.639717 2.561262 45 H 4.102920 4.594121 3.789915 2.552692 3.023434 46 H 4.246933 7.399138 6.235498 2.645295 3.062039 47 H 4.425973 8.583119 6.822663 3.878725 2.513590 48 H 3.064511 7.871969 5.722026 3.742023 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306229 0.000000 38 H 4.708672 2.457352 0.000000 39 H 6.300852 4.958543 4.304358 0.000000 40 H 4.762387 4.299319 4.957738 2.473261 0.000000 41 H 8.205808 8.805919 10.089082 7.325655 5.423832 42 H 11.086978 12.243193 13.918277 11.567057 9.481673 43 H 9.720082 11.164966 13.133965 11.536910 9.226419 44 H 6.026946 7.105336 9.057745 8.292709 6.097775 45 H 4.824254 5.524348 7.339441 6.662751 4.587134 46 H 5.804904 6.869975 8.446134 6.371985 4.036508 47 H 5.371492 6.958556 8.857934 7.541270 5.154902 48 H 6.700660 8.106386 9.918051 8.081856 5.697037 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953017 2.522812 0.000000 44 H 4.472758 5.980393 4.525141 0.000000 45 H 4.562843 7.193157 6.080592 1.772827 0.000000 46 H 3.490851 6.395496 6.058333 4.762407 4.401567 47 H 4.892010 6.872572 5.984578 4.908076 4.821359 48 H 3.550089 5.131425 4.545187 4.413757 4.734834 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305668 0.0724291 0.0656209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9869584587 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= -0.000017 -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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 201. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2361 1275. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 201. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3112 1481. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 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 -0.000000030 0.000000019 -0.000000057 2 9 0.000000201 0.000000696 0.000000401 3 9 0.000000107 0.000000857 0.000000178 4 8 0.000000019 0.000000126 -0.000000104 5 7 0.000000091 0.000000027 0.000000500 6 7 0.000000268 -0.000000300 0.000000494 7 7 0.000000308 -0.000000048 0.000000805 8 7 -0.000000044 -0.000000151 -0.000000251 9 7 -0.000000387 -0.000001524 -0.000000750 10 6 0.000000291 -0.000000218 0.000000563 11 6 0.000000396 0.000000124 0.000000710 12 6 0.000000239 0.000000076 0.000000315 13 6 0.000000099 0.000000340 0.000000148 14 6 0.000000023 0.000000295 -0.000000060 15 6 -0.000000122 0.000000521 -0.000000254 16 6 -0.000000160 0.000000116 -0.000000189 17 6 -0.000000107 -0.000000225 -0.000000344 18 6 -0.000000246 -0.000000365 -0.000000087 19 6 -0.000000505 -0.000001228 -0.000000815 20 6 -0.000000210 -0.000000561 -0.000000407 21 6 -0.000000217 -0.000000809 -0.000000426 22 6 -0.000000153 -0.000001089 -0.000000547 23 6 -0.000000298 -0.000001082 -0.000000504 24 6 -0.000000341 -0.000000839 -0.000000509 25 6 -0.000000215 -0.000000617 -0.000000461 26 6 0.000000140 0.000000515 0.000000212 27 6 0.000000128 0.000000557 0.000000131 28 6 0.000000102 0.000000832 0.000000216 29 6 0.000000239 0.000000999 0.000000379 30 6 0.000000255 0.000000955 0.000000427 31 6 0.000000143 0.000000768 0.000000301 32 1 0.000000277 -0.000000438 0.000000650 33 1 0.000000361 0.000000331 0.000000783 34 1 -0.000000060 -0.000000058 -0.000000016 35 1 0.000000050 0.000000481 0.000000064 36 1 -0.000000117 -0.000000391 -0.000000310 37 1 -0.000000183 -0.000000793 -0.000000338 38 1 -0.000000286 -0.000001213 -0.000000536 39 1 -0.000000350 -0.000000842 -0.000000641 40 1 -0.000000241 -0.000000422 -0.000000485 41 1 0.000000031 0.000000430 0.000000056 42 1 0.000000249 0.000001186 0.000000442 43 1 0.000000289 0.000001110 0.000000540 44 1 0.000000225 0.000000223 0.000000456 45 1 0.000000112 -0.000000064 0.000000324 46 1 -0.000000146 0.000000416 -0.000000382 47 1 -0.000000160 0.000000557 -0.000000398 48 1 -0.000000067 0.000000720 -0.000000224 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001524 RMS 0.000000479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000151 RMS 0.000000036 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= 2.91D-11 DEPred=-5.30D-12 R=-5.49D+00 Trust test=-5.49D+00 RLast= 4.85D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00208 0.00314 0.00342 0.00420 0.00693 Eigenvalues --- 0.00849 0.00956 0.01331 0.01483 0.01655 Eigenvalues --- 0.01805 0.01915 0.02037 0.02072 0.02078 Eigenvalues --- 0.02139 0.02150 0.02169 0.02184 0.02194 Eigenvalues --- 0.02203 0.02211 0.02219 0.02236 0.02242 Eigenvalues --- 0.02261 0.02269 0.02286 0.02295 0.02405 Eigenvalues --- 0.02449 0.02500 0.03199 0.04546 0.04780 Eigenvalues --- 0.04888 0.05064 0.05448 0.05546 0.05598 Eigenvalues --- 0.05845 0.05929 0.06537 0.06701 0.07449 Eigenvalues --- 0.07472 0.08510 0.08659 0.09840 0.12720 Eigenvalues --- 0.14921 0.15364 0.15819 0.15903 0.15961 Eigenvalues --- 0.15993 0.16001 0.16002 0.16010 0.16019 Eigenvalues --- 0.16028 0.16098 0.16137 0.16943 0.18126 Eigenvalues --- 0.19091 0.19489 0.20764 0.21668 0.22109 Eigenvalues --- 0.22191 0.22859 0.23070 0.23505 0.23795 Eigenvalues --- 0.24234 0.24562 0.24804 0.24900 0.25010 Eigenvalues --- 0.25114 0.25378 0.25755 0.26233 0.26706 Eigenvalues --- 0.27493 0.28591 0.29548 0.29970 0.30756 Eigenvalues --- 0.32719 0.33564 0.34462 0.34500 0.34552 Eigenvalues --- 0.34685 0.34731 0.34786 0.35066 0.35349 Eigenvalues --- 0.35419 0.35446 0.35482 0.35496 0.35556 Eigenvalues --- 0.35679 0.35915 0.35996 0.36440 0.37006 Eigenvalues --- 0.39749 0.40964 0.41539 0.42242 0.42531 Eigenvalues --- 0.42975 0.44035 0.45490 0.45689 0.46795 Eigenvalues --- 0.46915 0.46964 0.47452 0.47718 0.47839 Eigenvalues --- 0.48076 0.48761 0.49269 0.51544 0.51823 Eigenvalues --- 0.52971 0.54203 0.54352 0.56791 0.59576 Eigenvalues --- 0.62415 0.68012 1.26607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 256 255 254 253 252 251 250 249 248 247 RFO step: Lambda=-2.76441456D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08477189D-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 3.27903 0.00000 0.00000 0.00000 0.00000 3.27903 R2 3.23777 -0.00000 0.00000 -0.00000 -0.00000 3.23777 R3 2.55707 0.00000 0.00000 0.00000 0.00000 2.55707 R4 2.53667 -0.00000 0.00000 0.00000 0.00000 2.53667 R5 2.64916 0.00000 0.00000 -0.00000 -0.00000 2.64916 R6 1.84578 0.00000 0.00000 0.00000 0.00000 1.84578 R7 2.54818 0.00000 0.00000 0.00000 0.00000 2.54818 R8 2.54156 -0.00000 0.00000 0.00000 0.00000 2.54156 R9 2.72919 -0.00000 0.00000 -0.00000 -0.00000 2.72919 R10 2.49586 0.00000 0.00000 -0.00000 -0.00000 2.49586 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49618 -0.00000 0.00000 -0.00000 -0.00000 2.49618 R13 2.46433 0.00000 0.00000 -0.00000 -0.00000 2.46433 R14 2.60306 0.00000 0.00000 0.00000 0.00000 2.60306 R15 2.19649 0.00000 0.00000 -0.00000 -0.00000 2.19649 R16 2.04433 -0.00000 0.00000 -0.00000 -0.00000 2.04433 R17 2.04313 -0.00000 0.00000 0.00000 0.00000 2.04313 R18 2.93360 0.00000 0.00000 -0.00000 -0.00000 2.93360 R19 2.06229 0.00000 0.00000 0.00000 0.00000 2.06229 R20 2.06255 0.00000 0.00000 0.00000 0.00000 2.06255 R21 2.95554 0.00000 0.00000 0.00000 0.00000 2.95554 R22 2.87914 0.00000 0.00000 0.00000 0.00000 2.87914 R23 2.89676 -0.00000 0.00000 -0.00000 -0.00000 2.89676 R24 2.84058 0.00000 0.00000 -0.00000 -0.00000 2.84058 R25 2.06661 0.00000 0.00000 -0.00000 -0.00000 2.06661 R26 2.06442 0.00000 0.00000 -0.00000 -0.00000 2.06442 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59095 -0.00000 0.00000 -0.00000 -0.00000 2.59094 R30 2.04201 -0.00000 0.00000 0.00000 0.00000 2.04201 R31 2.77577 -0.00000 0.00000 -0.00000 -0.00000 2.77577 R32 2.70034 -0.00000 0.00000 -0.00000 -0.00000 2.70034 R33 2.64985 -0.00000 0.00000 -0.00000 -0.00000 2.64985 R34 2.64868 -0.00000 0.00000 0.00000 0.00000 2.64868 R35 2.61651 -0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05052 0.00000 0.00000 0.00000 0.00000 2.05052 R37 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64725 -0.00000 0.00000 0.00000 0.00000 2.64725 R40 2.61851 -0.00000 0.00000 -0.00000 -0.00000 2.61851 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 2.63625 0.00000 0.00000 -0.00000 -0.00000 2.63625 R44 2.63798 0.00000 0.00000 0.00000 0.00000 2.63798 R45 2.61936 -0.00000 0.00000 0.00000 0.00000 2.61936 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61876 -0.00000 0.00000 -0.00000 -0.00000 2.61876 R48 2.62818 -0.00000 0.00000 0.00000 0.00000 2.62818 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61715 -0.00000 0.00000 -0.00000 -0.00000 2.61715 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56465 0.00000 0.00000 -0.00000 -0.00000 1.56465 A2 1.85758 -0.00000 0.00000 0.00000 0.00000 1.85758 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.11036 0.00000 0.00000 0.00000 0.00000 2.11036 A5 2.25826 -0.00000 0.00000 -0.00000 -0.00000 2.25826 A6 1.78747 -0.00000 0.00000 -0.00000 -0.00000 1.78747 A7 1.78454 0.00000 0.00000 -0.00000 -0.00000 1.78454 A8 1.96018 0.00000 0.00000 -0.00000 -0.00000 1.96018 A9 2.01053 0.00000 0.00000 0.00000 0.00000 2.01053 A10 2.12142 -0.00000 0.00000 -0.00000 -0.00000 2.12142 A11 2.15121 -0.00000 0.00000 -0.00000 -0.00000 2.15121 A12 1.92827 0.00000 0.00000 0.00000 0.00000 1.92827 A13 2.14580 -0.00000 0.00000 -0.00000 -0.00000 2.14580 A14 2.20906 -0.00000 0.00000 -0.00000 -0.00000 2.20906 A15 1.96613 0.00000 0.00000 0.00000 0.00000 1.96613 A16 1.90001 -0.00000 0.00000 -0.00000 -0.00000 1.90001 A17 1.85811 -0.00000 0.00000 0.00000 0.00000 1.85811 A18 1.92877 -0.00000 0.00000 -0.00000 -0.00000 1.92877 A19 1.91261 -0.00000 0.00000 0.00000 0.00000 1.91261 A20 1.89580 0.00000 0.00000 -0.00000 -0.00000 1.89580 A21 1.91772 0.00000 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0.00000 0.00000 0.01441 D103 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D104 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D105 -0.01260 -0.00000 0.00000 -0.00000 -0.00000 -0.01260 D106 3.12607 -0.00000 0.00000 -0.00000 -0.00000 3.12606 D107 -3.13848 -0.00000 0.00000 0.00000 0.00000 -3.13848 D108 0.00019 -0.00000 0.00000 0.00000 0.00000 0.00019 D109 3.14106 -0.00000 0.00000 -0.00000 -0.00000 3.14106 D110 -0.00037 -0.00000 0.00000 -0.00000 -0.00000 -0.00037 D111 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D112 -3.14090 0.00000 0.00000 0.00000 0.00000 -3.14090 D113 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14117 D114 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D115 0.00026 -0.00000 0.00000 -0.00000 -0.00000 0.00026 D116 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D117 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D118 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D120 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D121 3.13842 -0.00000 0.00000 -0.00000 -0.00000 3.13842 D122 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D123 -0.00389 0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14058 0.00000 0.00000 0.00000 0.00000 3.14058 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 0.000021 0.000004 NO Predicted change in Energy=-1.032519D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963929 7.975234 6.692536 2 9 0 -2.001262 10.812191 2.800645 3 9 0 2.380798 9.369821 -0.041605 4 8 0 1.081695 8.427953 4.472777 5 7 0 1.113056 11.199951 5.092893 6 7 0 2.115476 10.927999 5.952823 7 7 0 2.702480 12.609302 4.559582 8 7 0 -0.488442 7.381183 6.490045 9 7 0 3.763519 4.213865 11.973990 10 6 0 3.041949 11.797874 5.593174 11 6 0 1.480415 12.199223 4.271091 12 6 0 -0.110831 10.433495 5.113690 13 6 0 -0.055746 9.193707 4.181044 14 6 0 -1.351870 8.340589 4.376919 15 6 0 -1.362346 7.116072 3.454836 16 6 0 -1.474214 7.892836 5.806627 17 6 0 -2.183560 7.277739 8.049043 18 6 0 -0.863940 7.032996 7.768802 19 6 0 2.979739 4.694532 11.262891 20 6 0 0.123598 6.439554 8.679947 21 6 0 -0.114760 6.363678 10.059697 22 6 0 0.815705 5.790190 10.909672 23 6 0 2.015252 5.284743 10.389201 24 6 0 2.268863 5.362405 9.013678 25 6 0 1.328751 5.935236 8.172196 26 6 0 0.065416 9.648017 2.731834 27 6 0 1.181931 9.294132 1.974006 28 6 0 1.294472 9.726228 0.661791 29 6 0 0.328223 10.510807 0.052518 30 6 0 -0.790360 10.871022 0.796340 31 6 0 -0.900855 10.438655 2.107410 32 1 0 3.995474 11.851801 6.101306 33 1 0 0.834173 12.593243 3.499038 34 1 0 0.907117 7.988417 5.327387 35 1 0 -2.211776 8.973377 4.140050 36 1 0 -2.733601 7.070145 8.955699 37 1 0 -1.028453 6.771506 10.479525 38 1 0 0.624303 5.738324 11.976027 39 1 0 3.197533 4.971572 8.611792 40 1 0 1.519883 5.989445 7.106320 41 1 0 1.956957 8.682335 2.418514 42 1 0 0.450741 10.829935 -0.976321 43 1 0 -1.578962 11.482783 0.372262 44 1 0 -0.940226 11.085491 4.834446 45 1 0 -0.254948 10.108834 6.145724 46 1 0 -0.479316 6.499202 3.636939 47 1 0 -2.254895 6.511462 3.634820 48 1 0 -1.362585 7.423910 2.406341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911402 0.000000 3 F 8.709744 5.418604 0.000000 4 O 4.636740 4.240901 4.791078 0.000000 5 N 5.438701 3.886353 5.596393 2.840687 0.000000 6 N 5.921685 5.186248 6.199313 3.083742 1.348438 7 N 7.624452 5.333728 5.636367 4.485327 2.190196 8 N 2.553808 5.260429 7.406056 2.762323 4.370334 9 N 9.343458 12.685459 13.148016 9.012153 10.157748 10 C 7.203592 5.848399 6.171167 4.056384 2.080486 11 C 6.592243 4.025934 5.235986 3.797648 1.344936 12 C 4.083622 3.011199 5.823803 2.419728 1.444225 13 C 4.031104 2.882711 4.878374 1.401878 2.494510 14 C 2.845049 3.002527 5.874988 2.437019 3.842451 15 C 3.712941 3.807555 5.596035 2.954754 5.048654 16 C 1.735187 4.223309 7.158521 2.932265 4.259155 17 C 1.713355 6.330186 9.522014 4.977405 5.915255 18 C 2.540889 6.344951 8.774482 4.073719 5.332215 19 C 8.184030 11.569172 12.247804 7.977885 9.158267 20 C 3.980067 7.628969 9.473483 4.750995 6.042132 21 C 4.696024 8.720205 10.830559 6.075064 7.040327 22 C 6.069950 9.945457 11.627285 6.961477 7.949142 23 C 6.759905 10.211329 11.208176 6.764271 7.990903 24 C 6.292590 9.302468 9.903033 5.605955 7.126387 25 C 4.977759 7.982934 8.964915 4.467703 6.102938 26 C 5.259496 2.373014 3.623582 2.356324 3.013412 27 C 6.418113 3.622230 2.346423 2.646539 3.655727 28 C 7.587480 4.076257 1.342347 4.031676 4.673268 29 C 7.833086 3.615181 2.350270 4.944157 5.147452 30 C 6.919186 2.342432 3.607214 4.794723 4.710791 31 C 5.598938 1.353145 4.065700 3.683530 3.680831 32 H 7.988154 6.923583 6.819293 4.781731 3.122521 33 H 6.778644 3.420467 5.031764 4.284749 2.135278 34 H 4.104730 4.776693 5.736383 0.976743 3.226662 35 H 2.842043 2.284635 6.223757 3.354869 4.113399 36 H 2.448294 7.240436 10.601748 6.041251 6.839104 37 H 4.419990 8.731477 11.360828 6.578569 7.294724 38 H 6.767160 10.808578 12.676613 7.983863 8.800329 39 H 7.118227 9.742163 9.741301 5.792649 7.451201 40 H 4.921295 7.361805 7.953676 3.615782 5.600783 41 H 6.556095 4.511077 2.589298 2.247397 3.768669 42 H 8.866829 4.503122 2.594367 5.988346 6.116447 43 H 7.359817 2.554423 4.507282 5.764140 5.441627 44 H 4.149888 2.310160 6.143988 3.358791 2.072646 45 H 3.491394 3.838474 6.765821 2.722265 2.042162 46 H 4.205788 4.649471 5.472878 2.618293 5.172280 47 H 3.463378 4.388216 6.570842 3.938012 5.954074 48 H 4.608658 3.470422 4.877697 3.354514 5.254031 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432708 6.421986 0.000000 9 N 9.167883 11.250894 7.627892 0.000000 10 C 1.320751 1.357191 5.724963 9.937438 0.000000 11 C 2.201712 1.320922 5.658062 11.327539 2.085035 12 C 2.430046 3.599429 3.369503 10.037833 3.468639 13 C 3.295630 4.406517 2.967146 10.005779 4.286200 14 C 4.604417 5.890079 2.476140 10.045524 5.721691 15 C 5.732885 6.922344 3.169619 10.357282 6.774184 16 C 4.703134 6.422223 1.304069 8.888478 5.974163 17 C 6.016663 8.029650 2.305341 7.756306 7.332724 18 C 5.229316 7.356197 1.377481 6.858898 6.534018 19 C 8.234068 10.375684 6.482780 1.162331 9.088841 20 C 5.617020 7.854542 2.461083 5.390125 6.837875 21 C 6.532487 8.786121 3.730599 4.829831 7.710066 22 C 7.256503 9.507042 4.874953 3.508159 8.325478 23 C 7.178985 9.386475 5.085957 2.591288 8.153334 24 C 6.353597 8.517306 4.248167 3.509500 7.328899 25 C 5.520166 7.712410 2.867505 4.831651 6.630002 26 C 4.026894 4.366232 4.423737 11.341227 4.654987 27 C 4.401365 4.470752 5.181132 11.509708 4.777737 28 C 5.487561 5.048502 6.530434 12.823736 5.627072 29 C 6.179152 5.509483 7.204390 13.913095 6.302358 30 C 5.919160 5.420658 6.684939 13.783883 6.209289 31 C 4.911712 4.869176 5.359637 12.563989 5.435415 32 H 2.099964 2.150013 6.343741 9.637441 1.081812 33 H 3.230455 2.148390 6.153130 12.272728 3.145201 34 H 3.239204 5.016516 1.915226 8.159878 4.374941 35 H 5.082500 6.127469 3.320759 10.942016 6.139298 36 H 6.885771 8.919590 3.349169 7.712392 8.186267 37 H 6.903025 9.112928 4.071765 5.633644 8.106107 38 H 8.089209 10.321474 5.833797 3.489793 9.127101 39 H 6.612109 8.660277 4.888195 3.492683 7.465565 40 H 5.106329 7.190752 2.519940 5.646308 6.192265 41 H 4.190403 4.534429 4.924463 10.702243 4.578456 42 H 7.126991 6.235599 8.277836 14.915007 7.128080 43 H 6.715603 6.093721 7.445779 14.696237 6.979257 44 H 3.257742 3.958138 4.082525 10.968935 4.115929 45 H 2.515383 4.185040 2.759195 9.212351 3.745356 46 H 5.631207 6.950425 2.986333 9.629685 6.655981 47 H 6.631672 7.912926 3.468296 10.537647 7.735493 48 H 6.078904 6.931773 4.176432 11.319065 6.977634 11 12 13 14 15 11 C 0.000000 12 C 2.521871 0.000000 13 C 3.376540 1.552397 0.000000 14 C 4.787702 2.542295 1.564006 0.000000 15 C 5.880985 3.914509 2.559521 1.532902 0.000000 16 C 5.443590 2.965455 2.519293 1.503169 2.479273 17 C 7.205458 4.782394 4.812477 3.912269 4.669825 18 C 6.664824 4.379519 4.265426 3.667799 4.343456 19 C 10.365984 8.961026 8.922405 8.914773 9.256526 20 C 7.379210 5.359543 5.278034 4.930211 5.474257 21 C 8.372939 6.405186 6.524653 6.142685 6.763634 22 C 9.251394 7.484127 7.590638 7.340285 7.878861 23 C 9.248100 7.672085 7.623008 7.538119 7.927632 24 C 8.357981 6.825599 6.590678 6.593847 6.867441 25 C 7.380999 5.626827 5.335144 5.232168 5.557865 26 C 3.298513 2.514215 1.523577 2.534635 2.995326 27 C 3.715541 3.581479 2.532379 3.619859 3.661987 28 C 4.379192 4.721706 3.806811 4.767106 4.655395 29 C 4.687713 5.080768 4.350507 5.121816 5.094901 30 C 4.358260 4.392346 3.848281 4.420287 4.636208 31 C 3.667637 3.108357 2.562043 3.123455 3.614982 32 H 3.129842 4.455190 5.212030 6.625422 7.624773 33 H 1.081178 2.857385 3.579656 4.861536 5.901360 34 H 4.378963 2.657121 1.921961 2.475972 3.068859 35 H 4.904644 2.737497 2.167647 1.093602 2.154212 36 H 8.124710 5.740390 5.871776 4.948579 5.669386 37 H 8.619697 6.560822 6.817924 6.309392 7.041056 38 H 10.091688 8.347258 8.553590 8.271849 8.857520 39 H 8.604017 7.281112 6.931218 7.069759 7.210102 40 H 6.826523 5.136086 4.615966 4.607003 4.786425 41 H 4.003453 3.821817 2.723782 3.860114 3.813780 42 H 5.520010 6.128683 5.434352 6.172797 6.059308 43 H 5.007389 5.073219 4.697539 5.095315 5.349519 44 H 2.723466 1.091316 2.188169 2.813053 4.223481 45 H 3.300827 1.091453 2.176489 2.731044 4.174187 46 H 6.060769 4.218439 2.781334 2.167862 1.092443 47 H 6.834325 4.708121 3.511275 2.170684 1.092973 48 H 5.862043 4.237242 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735481 6.607680 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719644 3.026246 2.501490 3.716134 1.402242 22 C 5.975443 4.403589 3.772379 2.451177 2.423296 23 C 6.322856 5.203690 4.267625 1.428957 2.798838 24 C 5.540657 4.941973 3.762319 2.451604 2.423591 25 C 4.157490 3.762154 2.485095 3.717190 1.401621 26 C 3.860761 6.240899 5.750921 10.286361 6.758525 27 C 4.869058 7.231766 6.548128 10.520067 7.364667 28 C 6.123422 8.524277 7.900750 11.855017 8.744369 29 C 6.573608 8.983662 8.547366 12.904730 9.541986 30 C 5.868580 8.213062 7.959340 12.724440 9.089801 31 C 4.527046 6.851257 6.606909 11.483763 7.761479 32 H 6.758530 7.930711 7.043815 8.882577 7.136752 33 H 5.722539 7.619963 7.213239 11.281423 8.075557 34 H 2.430956 4.179085 3.163855 7.097580 3.775253 35 H 2.118737 4.261010 4.330079 9.797714 5.699552 36 H 3.489918 1.080586 2.214890 6.603706 2.938923 37 H 4.826185 2.738209 2.728271 4.581821 2.162382 38 H 6.863468 5.067060 4.646696 2.673227 3.406842 39 H 6.182876 5.881433 4.632026 2.674418 3.407154 40 H 3.778454 4.032854 2.685236 4.591847 2.151397 41 H 4.886262 7.128788 6.269240 9.755596 6.899044 42 H 7.638088 10.050613 9.624048 13.922547 10.612538 43 H 6.513910 8.773876 8.661447 13.618660 9.866635 44 H 3.379841 5.135999 5.003896 9.876000 6.124077 45 H 2.551911 3.918834 3.530727 8.121777 4.475399 46 H 2.763980 4.793457 4.183917 8.566040 5.079270 47 H 2.689684 4.480807 4.392785 9.428154 5.578145 48 H 3.434282 5.703985 5.399764 10.234440 6.521949 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426822 1.400862 0.000000 25 C 2.414528 2.788912 2.410298 1.385654 0.000000 26 C 8.032242 9.073191 9.026366 7.917273 6.706586 27 C 8.697549 9.605095 9.358693 8.136146 7.051333 28 C 10.080343 10.988207 10.717688 9.473458 8.413025 29 C 10.841519 11.849036 11.704906 10.515441 9.373690 30 C 10.323874 11.431264 11.449933 10.355112 9.124466 31 C 8.970075 10.101220 10.181088 9.138488 7.876139 32 H 7.917220 8.365072 8.089102 7.319518 6.812176 33 H 9.096713 10.059790 10.113529 9.206226 8.149360 34 H 5.106737 6.000205 5.844636 4.726418 3.533591 35 H 6.800751 8.070075 8.397956 7.541054 6.166347 36 H 2.928521 4.248985 5.272020 5.286245 4.290058 37 H 1.085087 2.132821 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158353 3.409018 3.873519 39 H 3.873716 3.409324 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394010 2.142933 1.084233 41 H 8.249597 9.042496 8.664807 7.390224 6.406719 42 H 11.918931 12.915458 12.742524 11.532542 10.412701 43 H 11.054208 12.213806 12.315565 11.266714 10.003452 44 H 7.090850 8.248144 8.557968 7.779328 6.543237 45 H 5.418951 6.518603 6.814158 6.092895 4.902408 46 H 6.434523 7.421080 7.300056 6.144437 4.914846 47 H 6.773555 7.929205 8.084594 7.121575 5.810536 48 H 7.826558 8.928641 8.928150 7.816272 6.534870 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395957 2.380279 2.723385 2.395500 1.384939 32 H 5.626310 5.611800 6.434423 7.199641 7.211713 33 H 3.139100 3.651136 4.059756 4.058451 3.593011 34 H 3.193686 3.609097 4.993778 5.875527 5.632161 35 H 2.761126 4.038797 4.995883 5.052050 4.099010 36 H 7.294958 8.307920 9.595262 10.023949 9.208583 37 H 8.336521 9.142937 10.512577 11.159992 10.517928 38 H 10.052520 10.629917 12.015176 12.846568 12.382700 39 H 8.139607 8.173578 9.456792 10.591375 10.572989 40 H 5.885300 6.113576 7.452940 8.462794 8.305593 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411440 3.870182 3.380227 2.164331 1.084430 44 H 2.738362 3.986807 4.924684 4.980568 4.046574 45 H 3.459716 4.486824 5.711446 6.134234 5.429872 46 H 3.321292 3.651947 4.734081 5.439960 5.222888 47 H 4.004647 4.723698 5.636633 5.958200 5.404405 48 H 2.663040 3.187351 3.924803 4.234176 3.847353 31 32 33 34 35 31 C 0.000000 32 H 6.474738 0.000000 33 H 3.096643 4.161173 0.000000 34 H 4.431782 5.006259 4.955058 0.000000 35 H 2.827929 7.117711 4.774111 3.479571 0.000000 36 H 7.848878 8.734543 8.544517 5.221370 5.204331 37 H 9.140929 8.379621 9.278427 5.636651 6.814502 38 H 11.036704 9.124239 10.903820 7.024764 8.939320 39 H 9.433598 7.367279 9.477109 5.013449 8.079081 40 H 7.116499 6.442501 7.555980 2.745173 5.623868 41 H 3.368759 5.269158 4.209915 3.169421 4.519594 42 H 3.389588 7.981362 4.825465 6.929591 6.059130 43 H 2.135596 8.002028 4.102812 6.553202 4.570974 44 H 2.802976 5.152989 2.684236 3.639716 2.561260 45 H 4.102921 4.594125 3.789910 2.552692 3.023437 46 H 4.246934 7.399132 6.235511 2.645292 3.062039 47 H 4.425975 8.583116 6.822671 3.878724 2.513591 48 H 3.064513 7.871961 5.722039 3.742022 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306245 0.000000 38 H 4.708678 2.457353 0.000000 39 H 6.300844 4.958543 4.304358 0.000000 40 H 4.762378 4.299319 4.957738 2.473261 0.000000 41 H 8.205808 8.805898 10.089064 7.325673 5.423856 42 H 11.086977 12.243172 13.918259 11.567073 9.481692 43 H 9.720080 11.164944 13.133946 11.536925 9.226437 44 H 6.026933 7.105292 9.057710 8.292731 6.097805 45 H 4.824242 5.524301 7.339405 6.662775 4.587170 46 H 5.804910 6.869984 8.446141 6.371973 4.036490 47 H 5.371502 6.958575 8.857948 7.541252 5.154878 48 H 6.700665 8.106391 9.918055 8.081848 5.697027 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953017 2.522813 0.000000 44 H 4.472757 5.980394 4.525142 0.000000 45 H 4.562841 7.193157 6.080593 1.772827 0.000000 46 H 3.490853 6.395500 6.058335 4.762405 4.401566 47 H 4.892013 6.872576 5.984580 4.908074 4.821360 48 H 3.550090 5.131429 4.545189 4.413757 4.734835 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305668 0.0724291 0.0656209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9871304217 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3185. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 1614 1398. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3185. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2790 367. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 A.U. after 4 cycles NFock= 4 Conv=0.27D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000000107 -0.000000249 2 9 0.000000243 0.000000689 0.000000422 3 9 0.000000121 0.000000839 0.000000172 4 8 -0.000000012 0.000000134 0.000000095 5 7 0.000000458 0.000000004 0.000000460 6 7 0.000000086 -0.000000216 0.000000436 7 7 0.000000387 -0.000000019 0.000000740 8 7 -0.000000136 -0.000000122 -0.000000135 9 7 -0.000000414 -0.000001515 -0.000000766 10 6 0.000000291 -0.000000273 0.000000703 11 6 0.000000242 0.000000133 0.000000679 12 6 0.000000015 0.000000147 0.000000406 13 6 0.000000013 0.000000163 0.000000075 14 6 -0.000000019 0.000000422 -0.000000039 15 6 -0.000000081 0.000000507 -0.000000306 16 6 -0.000000044 0.000000090 -0.000000065 17 6 -0.000000111 -0.000000338 -0.000000135 18 6 -0.000000036 -0.000000266 -0.000000516 19 6 -0.000000356 -0.000001313 -0.000000662 20 6 -0.000000189 -0.000000604 -0.000000409 21 6 -0.000000212 -0.000000831 -0.000000332 22 6 -0.000000370 -0.000001031 -0.000000475 23 6 -0.000000275 -0.000001073 -0.000000671 24 6 -0.000000259 -0.000000829 -0.000000563 25 6 -0.000000271 -0.000000569 -0.000000485 26 6 0.000000071 0.000000551 0.000000223 27 6 0.000000062 0.000000602 0.000000164 28 6 0.000000194 0.000000785 0.000000247 29 6 0.000000176 0.000001019 0.000000362 30 6 0.000000222 0.000000982 0.000000412 31 6 0.000000238 0.000000683 0.000000414 32 1 0.000000298 -0.000000433 0.000000652 33 1 0.000000382 0.000000295 0.000000758 34 1 -0.000000032 0.000000001 -0.000000175 35 1 0.000000039 0.000000438 0.000000066 36 1 -0.000000201 -0.000000378 -0.000000280 37 1 -0.000000205 -0.000000836 -0.000000337 38 1 -0.000000300 -0.000001250 -0.000000511 39 1 -0.000000327 -0.000000819 -0.000000655 40 1 -0.000000222 -0.000000398 -0.000000443 41 1 0.000000045 0.000000420 0.000000022 42 1 0.000000242 0.000001192 0.000000419 43 1 0.000000301 0.000001110 0.000000531 44 1 0.000000226 0.000000228 0.000000490 45 1 0.000000172 -0.000000110 0.000000241 46 1 -0.000000178 0.000000398 -0.000000384 47 1 -0.000000158 0.000000571 -0.000000388 48 1 -0.000000075 0.000000713 -0.000000208 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001515 RMS 0.000000480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000104 RMS 0.000000033 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= -1.96D-11 DEPred=-1.03D-11 R= 1.89D+00 Trust test= 1.89D+00 RLast= 6.93D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00208 0.00314 0.00342 0.00420 0.00693 Eigenvalues --- 0.00849 0.00956 0.01331 0.01483 0.01655 Eigenvalues --- 0.01805 0.01915 0.02037 0.02072 0.02078 Eigenvalues --- 0.02139 0.02150 0.02169 0.02184 0.02194 Eigenvalues --- 0.02203 0.02211 0.02219 0.02236 0.02242 Eigenvalues --- 0.02261 0.02269 0.02286 0.02295 0.02405 Eigenvalues --- 0.02449 0.02500 0.03199 0.04546 0.04780 Eigenvalues --- 0.04888 0.05064 0.05448 0.05546 0.05598 Eigenvalues --- 0.05845 0.05929 0.06537 0.06701 0.07449 Eigenvalues --- 0.07472 0.08510 0.08659 0.09840 0.12720 Eigenvalues --- 0.14921 0.15364 0.15819 0.15903 0.15961 Eigenvalues --- 0.15993 0.16001 0.16002 0.16010 0.16019 Eigenvalues --- 0.16028 0.16098 0.16137 0.16943 0.18126 Eigenvalues --- 0.19091 0.19489 0.20764 0.21668 0.22109 Eigenvalues --- 0.22191 0.22859 0.23070 0.23505 0.23795 Eigenvalues --- 0.24234 0.24562 0.24804 0.24900 0.25010 Eigenvalues --- 0.25114 0.25378 0.25755 0.26233 0.26706 Eigenvalues --- 0.27493 0.28591 0.29548 0.29970 0.30756 Eigenvalues --- 0.32719 0.33564 0.34462 0.34500 0.34552 Eigenvalues --- 0.34685 0.34731 0.34786 0.35066 0.35349 Eigenvalues --- 0.35419 0.35446 0.35482 0.35496 0.35556 Eigenvalues --- 0.35679 0.35915 0.35996 0.36440 0.37006 Eigenvalues --- 0.39749 0.40964 0.41539 0.42242 0.42531 Eigenvalues --- 0.42975 0.44035 0.45490 0.45689 0.46795 Eigenvalues --- 0.46915 0.46964 0.47452 0.47718 0.47839 Eigenvalues --- 0.48076 0.48761 0.49269 0.51544 0.51823 Eigenvalues --- 0.52971 0.54203 0.54352 0.56791 0.59576 Eigenvalues --- 0.62415 0.68012 1.26607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 257 256 255 254 253 252 251 250 249 248 RFO step: Lambda=-2.04960913D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08477193D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001722 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 -0.00000 0.00000 -0.00000 -0.00000 3.27903 R2 3.23777 0.00000 0.00000 0.00000 0.00000 3.23777 R3 2.55707 -0.00000 0.00000 -0.00000 -0.00000 2.55707 R4 2.53667 0.00000 0.00000 -0.00000 -0.00000 2.53667 R5 2.64916 -0.00000 0.00000 0.00000 0.00000 2.64916 R6 1.84578 -0.00000 0.00000 -0.00000 -0.00000 1.84578 R7 2.54818 -0.00000 0.00000 -0.00000 -0.00000 2.54818 R8 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R9 2.72919 0.00000 0.00000 0.00000 0.00000 2.72919 R10 2.49586 0.00000 0.00000 0.00000 0.00000 2.49586 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49618 0.00000 0.00000 0.00000 0.00000 2.49618 R13 2.46433 -0.00000 0.00000 0.00000 0.00000 2.46433 R14 2.60306 -0.00000 0.00000 -0.00000 -0.00000 2.60306 R15 2.19649 0.00000 0.00000 0.00000 0.00000 2.19649 R16 2.04433 0.00000 0.00000 0.00000 0.00000 2.04433 R17 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R18 2.93360 0.00000 0.00000 0.00000 0.00000 2.93360 R19 2.06229 -0.00000 0.00000 -0.00000 -0.00000 2.06229 R20 2.06255 -0.00000 0.00000 -0.00000 -0.00000 2.06255 R21 2.95554 -0.00000 0.00000 -0.00000 -0.00000 2.95554 R22 2.87914 -0.00000 0.00000 -0.00000 -0.00000 2.87914 R23 2.89676 0.00000 0.00000 0.00000 0.00000 2.89676 R24 2.84058 -0.00000 0.00000 0.00000 0.00000 2.84058 R25 2.06661 -0.00000 0.00000 0.00000 0.00000 2.06661 R26 2.06442 -0.00000 0.00000 -0.00000 -0.00000 2.06442 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06500 -0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59094 0.00000 0.00000 0.00000 0.00000 2.59095 R30 2.04201 0.00000 0.00000 0.00000 0.00000 2.04201 R31 2.77577 0.00000 0.00000 0.00000 0.00000 2.77577 R32 2.70034 0.00000 0.00000 -0.00000 -0.00000 2.70034 R33 2.64985 0.00000 0.00000 0.00000 0.00000 2.64985 R34 2.64868 -0.00000 0.00000 -0.00000 -0.00000 2.64868 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05052 0.00000 0.00000 -0.00000 -0.00000 2.05052 R37 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64725 0.00000 0.00000 -0.00000 -0.00000 2.64725 R40 2.61851 0.00000 0.00000 0.00000 0.00000 2.61851 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 2.63625 -0.00000 0.00000 0.00000 0.00000 2.63625 R44 2.63798 -0.00000 0.00000 -0.00000 -0.00000 2.63798 R45 2.61936 -0.00000 0.00000 -0.00000 -0.00000 2.61936 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61876 0.00000 0.00000 0.00000 0.00000 2.61876 R48 2.62818 0.00000 0.00000 -0.00000 -0.00000 2.62818 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61715 0.00000 0.00000 0.00000 0.00000 2.61715 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56465 -0.00000 0.00000 0.00000 0.00000 1.56465 A2 1.85758 0.00000 0.00000 -0.00000 -0.00000 1.85758 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.11036 -0.00000 0.00000 -0.00000 -0.00000 2.11036 A5 2.25826 0.00000 0.00000 0.00000 0.00000 2.25826 A6 1.78747 0.00000 0.00000 0.00000 0.00000 1.78747 A7 1.78454 -0.00000 0.00000 0.00000 0.00000 1.78454 A8 1.96018 -0.00000 0.00000 0.00000 0.00000 1.96018 A9 2.01053 -0.00000 0.00000 -0.00000 -0.00000 2.01053 A10 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A11 2.15121 0.00000 0.00000 0.00000 0.00000 2.15121 A12 1.92827 -0.00000 0.00000 -0.00000 -0.00000 1.92827 A13 2.14580 0.00000 0.00000 0.00000 0.00000 2.14580 A14 2.20906 0.00000 0.00000 0.00000 0.00000 2.20906 A15 1.96613 -0.00000 0.00000 -0.00000 -0.00000 1.96613 A16 1.90001 0.00000 0.00000 0.00000 0.00000 1.90001 A17 1.85811 0.00000 0.00000 -0.00000 -0.00000 1.85811 A18 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A19 1.91261 0.00000 0.00000 -0.00000 -0.00000 1.91261 A20 1.89580 0.00000 0.00000 0.00000 0.00000 1.89580 A21 1.91772 -0.00000 0.00000 -0.00000 -0.00000 1.91772 A22 1.92664 -0.00000 0.00000 0.00000 0.00000 1.92664 A23 1.87161 0.00000 0.00000 0.00000 0.00000 1.87161 A24 1.90814 0.00000 0.00000 0.00000 0.00000 1.90814 A25 1.91361 -0.00000 0.00000 0.00000 0.00000 1.91361 A26 1.92589 -0.00000 0.00000 -0.00000 -0.00000 1.92589 A27 1.94557 -0.00000 0.00000 0.00000 0.00000 1.94557 A28 1.92735 0.00000 0.00000 0.00000 0.00000 1.92735 A29 1.88481 0.00000 0.00000 0.00000 0.00000 1.88481 A30 1.91094 -0.00000 0.00000 -0.00000 -0.00000 1.91094 A31 1.90346 -0.00000 0.00000 -0.00000 -0.00000 1.90346 A32 1.89059 0.00000 0.00000 -0.00000 -0.00000 1.89059 A33 1.92333 0.00000 0.00000 0.00000 0.00000 1.92333 A34 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A35 1.93064 -0.00000 0.00000 0.00000 0.00000 1.93064 A36 1.89681 -0.00000 0.00000 -0.00000 -0.00000 1.89681 A37 1.89567 -0.00000 0.00000 0.00000 0.00000 1.89567 A38 1.88984 0.00000 0.00000 -0.00000 -0.00000 1.88984 A39 1.98237 0.00000 0.00000 0.00000 0.00000 1.98237 A40 2.14282 -0.00000 0.00000 -0.00000 -0.00000 2.14282 A41 2.15772 0.00000 0.00000 0.00000 0.00000 2.15772 A42 1.92753 -0.00000 0.00000 -0.00000 -0.00000 1.92753 A43 2.10675 -0.00000 0.00000 -0.00000 -0.00000 2.10674 A44 2.24865 0.00000 0.00000 0.00000 0.00000 2.24865 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08828 0.00000 0.00000 0.00000 0.00000 2.08828 A47 2.20485 -0.00000 0.00000 -0.00000 -0.00000 2.20485 A48 2.11523 0.00000 0.00000 0.00000 0.00000 2.11523 A49 2.09293 -0.00000 0.00000 0.00000 0.00000 2.09293 A50 2.07503 0.00000 0.00000 -0.00000 -0.00000 2.07503 A51 2.10856 -0.00000 0.00000 0.00000 0.00000 2.10856 A52 2.09844 0.00000 0.00000 0.00000 0.00000 2.09844 A53 2.07604 0.00000 0.00000 -0.00000 -0.00000 2.07604 A54 2.09029 -0.00000 0.00000 0.00000 0.00000 2.09029 A55 2.09989 0.00000 0.00000 -0.00000 -0.00000 2.09989 A56 2.09297 0.00000 0.00000 -0.00000 -0.00000 2.09297 A57 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09377 A58 2.09562 0.00000 0.00000 0.00000 0.00000 2.09562 A59 2.09378 0.00000 0.00000 -0.00000 -0.00000 2.09378 A60 2.09023 -0.00000 0.00000 -0.00000 -0.00000 2.09023 A61 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A62 2.09994 -0.00000 0.00000 -0.00000 -0.00000 2.09994 A63 2.10844 0.00000 0.00000 0.00000 0.00000 2.10844 A64 2.08255 -0.00000 0.00000 0.00000 0.00000 2.08255 A65 2.09216 -0.00000 0.00000 -0.00000 -0.00000 2.09216 A66 2.09985 0.00000 0.00000 0.00000 0.00000 2.09985 A67 2.14042 -0.00000 0.00000 -0.00000 -0.00000 2.14042 A68 2.04281 0.00000 0.00000 0.00000 0.00000 2.04281 A69 2.09460 0.00000 0.00000 0.00000 0.00000 2.09460 A70 2.08652 0.00000 0.00000 0.00000 0.00000 2.08652 A71 2.10207 -0.00000 0.00000 -0.00000 -0.00000 2.10207 A72 2.07032 0.00000 0.00000 -0.00000 -0.00000 2.07032 A73 2.07625 0.00000 0.00000 0.00000 0.00000 2.07626 A74 2.13661 -0.00000 0.00000 -0.00000 -0.00000 2.13661 A75 2.06268 -0.00000 0.00000 0.00000 0.00000 2.06268 A76 2.10028 0.00000 0.00000 0.00000 0.00000 2.10028 A77 2.12022 -0.00000 0.00000 -0.00000 -0.00000 2.12022 A78 2.08244 -0.00000 0.00000 -0.00000 -0.00000 2.08244 A79 2.11981 -0.00000 0.00000 -0.00000 -0.00000 2.11981 A80 2.08094 0.00000 0.00000 0.00000 0.00000 2.08094 A81 2.08299 -0.00000 0.00000 -0.00000 -0.00000 2.08299 A82 2.05295 0.00000 0.00000 0.00000 0.00000 2.05295 A83 2.14724 0.00000 0.00000 0.00000 0.00000 2.14724 A84 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 A85 3.14243 0.00000 0.00000 0.00000 0.00000 3.14243 D1 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D2 3.11764 -0.00000 0.00000 -0.00000 -0.00000 3.11764 D3 0.00680 0.00000 0.00000 0.00000 0.00000 0.00680 D4 -3.11240 0.00000 0.00000 -0.00000 -0.00000 -3.11241 D5 1.26821 0.00000 0.00000 0.00000 0.00000 1.26821 D6 -0.83759 -0.00000 0.00000 0.00000 0.00000 -0.83759 D7 -2.93622 0.00000 0.00000 0.00000 0.00000 -2.93621 D8 0.00279 -0.00000 0.00000 -0.00000 -0.00000 0.00279 D9 3.11013 0.00000 0.00000 0.00000 0.00000 3.11014 D10 -0.00386 0.00000 0.00000 0.00000 0.00000 -0.00386 D11 -3.13549 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-0.00000 0.00106 D121 3.13842 -0.00000 0.00000 0.00000 0.00000 3.13842 D122 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D123 -0.00389 -0.00000 0.00000 0.00000 0.00000 -0.00389 D124 3.14058 -0.00000 0.00000 -0.00000 -0.00000 3.14058 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 0.000017 0.000004 NO Predicted change in Energy=-7.241406D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963929 7.975236 6.692538 2 9 0 -2.001262 10.812195 2.800646 3 9 0 2.380789 9.369810 -0.041611 4 8 0 1.081695 8.427956 4.472777 5 7 0 1.113062 11.199952 5.092889 6 7 0 2.115474 10.928005 5.952830 7 7 0 2.702494 12.609291 4.559575 8 7 0 -0.488441 7.381189 6.490048 9 7 0 3.763519 4.213864 11.973991 10 6 0 3.041953 11.797874 5.593179 11 6 0 1.480431 12.199213 4.271080 12 6 0 -0.110828 10.433500 5.113687 13 6 0 -0.055747 9.193710 4.181044 14 6 0 -1.351871 8.340594 4.376922 15 6 0 -1.362351 7.116077 3.454840 16 6 0 -1.474213 7.892842 5.806631 17 6 0 -2.183560 7.277738 8.049044 18 6 0 -0.863940 7.032998 7.768804 19 6 0 2.979739 4.694531 11.262892 20 6 0 0.123598 6.439555 8.679949 21 6 0 -0.114774 6.363650 10.059695 22 6 0 0.815692 5.790160 10.909669 23 6 0 2.015253 5.284743 10.389202 24 6 0 2.268877 5.362434 9.013683 25 6 0 1.328764 5.935265 8.172202 26 6 0 0.065414 9.648017 2.731832 27 6 0 1.181926 9.294128 1.974003 28 6 0 1.294465 9.726221 0.661787 29 6 0 0.328217 10.510800 0.052514 30 6 0 -0.790363 10.871020 0.796338 31 6 0 -0.900857 10.438656 2.107409 32 1 0 3.995474 11.851803 6.101318 33 1 0 0.834196 12.593227 3.499017 34 1 0 0.907117 7.988421 5.327388 35 1 0 -2.211777 8.973383 4.140055 36 1 0 -2.733603 7.070143 8.955699 37 1 0 -1.028478 6.771453 10.479521 38 1 0 0.624279 5.738271 11.976021 39 1 0 3.197558 4.971623 8.611800 40 1 0 1.519907 5.989496 7.106329 41 1 0 1.956952 8.682329 2.418510 42 1 0 0.450733 10.829926 -0.976325 43 1 0 -1.578965 11.482782 0.372261 44 1 0 -0.940221 11.085498 4.834443 45 1 0 -0.254944 10.108841 6.145722 46 1 0 -0.479322 6.499205 3.636943 47 1 0 -2.254901 6.511469 3.634827 48 1 0 -1.362592 7.423914 2.406345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911404 0.000000 3 F 8.709742 5.418604 0.000000 4 O 4.636741 4.240901 4.791079 0.000000 5 N 5.438706 3.886353 5.596395 2.840683 0.000000 6 N 5.921685 5.186250 6.199330 3.083748 1.348438 7 N 7.624458 5.333733 5.636368 4.485319 2.190196 8 N 2.553808 5.260429 7.406056 2.762323 4.370333 9 N 9.343459 12.685462 13.148020 9.012157 10.157752 10 C 7.203594 5.848403 6.171182 4.056385 2.080486 11 C 6.592252 4.025938 5.235978 3.797638 1.344936 12 C 4.083628 3.011197 5.823804 2.419728 1.444226 13 C 4.031105 2.882710 4.878374 1.401878 2.494510 14 C 2.845048 3.002527 5.874987 2.437019 3.842451 15 C 3.712936 3.807554 5.596033 2.954756 5.048654 16 C 1.735187 4.223310 7.158520 2.932265 4.259155 17 C 1.713355 6.330189 9.522013 4.977406 5.915262 18 C 2.540889 6.344953 8.774482 4.073720 5.332219 19 C 8.184030 11.569174 12.247807 7.977888 9.158271 20 C 3.980067 7.628971 9.473484 4.750998 6.042136 21 C 4.696024 8.720217 10.830568 6.075076 7.040352 22 C 6.069949 9.945467 11.627294 6.961487 7.949164 23 C 6.759906 10.211332 11.208178 6.764274 7.990906 24 C 6.292592 9.302463 9.903026 5.605948 7.126370 25 C 4.977761 7.982927 8.964908 4.467695 6.102919 26 C 5.259497 2.373014 3.623582 2.356324 3.013413 27 C 6.418112 3.622230 2.346423 2.646540 3.655729 28 C 7.587479 4.076257 1.342347 4.031676 4.673270 29 C 7.833086 3.615181 2.350270 4.944157 5.147454 30 C 6.919186 2.342432 3.607214 4.794723 4.710793 31 C 5.598939 1.353145 4.065700 3.683530 3.680833 32 H 7.988154 6.923587 6.819316 4.781734 3.122521 33 H 6.778656 3.420470 5.031740 4.284734 2.135278 34 H 4.104730 4.776692 5.736383 0.976743 3.226659 35 H 2.842042 2.284636 6.223756 3.354870 4.113399 36 H 2.448293 7.240439 10.601748 6.041253 6.839112 37 H 4.419989 8.731496 11.360844 6.578587 7.294765 38 H 6.767159 10.808592 12.676627 7.983878 8.800362 39 H 7.118228 9.742151 9.741287 5.792635 7.451170 40 H 4.921298 7.361791 7.953659 3.615759 5.600742 41 H 6.556094 4.511077 2.589298 2.247398 3.768670 42 H 8.866828 4.503122 2.594368 5.988346 6.116450 43 H 7.359818 2.554423 4.507282 5.764140 5.441630 44 H 4.149897 2.310158 6.143989 3.358791 2.072647 45 H 3.491400 3.838471 6.765822 2.722264 2.042161 46 H 4.205782 4.649471 5.472875 2.618296 5.172281 47 H 3.463370 4.388215 6.570839 3.938014 5.954073 48 H 4.608653 3.470421 4.877694 3.354516 5.254031 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432706 6.421982 0.000000 9 N 9.167886 11.250891 7.627893 0.000000 10 C 1.320751 1.357191 5.724959 9.937436 0.000000 11 C 2.201712 1.320922 5.658059 11.327539 2.085035 12 C 2.430045 3.599430 3.369505 10.037839 3.468639 13 C 3.295634 4.406515 2.967146 10.005783 4.286203 14 C 4.604418 5.890078 2.476140 10.045525 5.721691 15 C 5.732889 6.922342 3.169620 10.357283 6.774187 16 C 4.703132 6.422222 1.304069 8.888479 5.974161 17 C 6.016665 8.029656 2.305341 7.756307 7.332727 18 C 5.229316 7.356198 1.377481 6.858899 6.534017 19 C 8.234070 10.375681 6.482781 1.162331 9.088839 20 C 5.617021 7.854542 2.461083 5.390125 6.837874 21 C 6.532510 8.786146 3.730602 4.829831 7.710089 22 C 7.256524 9.507064 4.874955 3.508159 8.325499 23 C 7.178987 9.386473 5.085958 2.591288 8.153332 24 C 6.353577 8.517279 4.248165 3.509500 7.328873 25 C 5.520143 7.712382 2.867503 4.831652 6.629974 26 C 4.026902 4.366232 4.423737 11.341230 4.654995 27 C 4.401378 4.470752 5.181131 11.509712 4.777748 28 C 5.487575 5.048504 6.530433 12.823739 5.627085 29 C 6.179164 5.509488 7.204390 13.913099 6.302371 30 C 5.919168 5.420664 6.684939 13.783886 6.209299 31 C 4.911718 4.869180 5.359638 12.563992 5.435422 32 H 2.099964 2.150013 6.343736 9.637438 1.081812 33 H 3.230455 2.148390 6.153127 12.272728 3.145201 34 H 3.239206 5.016508 1.915226 8.159881 4.374940 35 H 5.082500 6.127470 3.320759 10.942018 6.139299 36 H 6.885773 8.919598 3.349169 7.712394 8.186271 37 H 6.903064 9.112973 4.071770 5.633644 8.106149 38 H 8.089242 10.321510 5.833800 3.489793 9.127136 39 H 6.612073 8.660230 4.888192 3.492684 7.465519 40 H 5.106283 7.190699 2.519935 5.646308 6.192213 41 H 4.190419 4.534426 4.924463 10.702247 4.578468 42 H 7.127003 6.235605 8.277836 14.915010 7.128095 43 H 6.715610 6.093728 7.445779 14.696240 6.979266 44 H 3.257740 3.958140 4.082528 10.968942 4.115929 45 H 2.515377 4.185040 2.759196 9.212358 3.745353 46 H 5.631214 6.950422 2.986334 9.629687 6.655985 47 H 6.631675 7.912924 3.468297 10.537649 7.735495 48 H 6.078910 6.931772 4.176433 11.319067 6.977639 11 12 13 14 15 11 C 0.000000 12 C 2.521871 0.000000 13 C 3.376536 1.552397 0.000000 14 C 4.787700 2.542295 1.564006 0.000000 15 C 5.880981 3.914509 2.559521 1.532902 0.000000 16 C 5.443590 2.965457 2.519293 1.503169 2.479273 17 C 7.205467 4.782402 4.812480 3.912269 4.669820 18 C 6.664828 4.379525 4.265428 3.667799 4.343455 19 C 10.365984 8.961032 8.922408 8.914775 9.256528 20 C 7.379213 5.359549 5.278037 4.930212 5.474256 21 C 8.372965 6.405208 6.524666 6.142689 6.763630 22 C 9.251417 7.484147 7.590649 7.340288 7.878858 23 C 9.248100 7.672091 7.623011 7.538120 7.927633 24 C 8.357960 6.825590 6.590672 6.593846 6.867446 25 C 7.380976 5.626816 5.335136 5.232166 5.557870 26 C 3.298509 2.514215 1.523577 2.534634 2.995325 27 C 3.715533 3.581480 2.532380 3.619858 3.661985 28 C 4.379186 4.721707 3.806811 4.767105 4.655392 29 C 4.687710 5.080768 4.350507 5.121815 5.094899 30 C 4.358260 4.392345 3.848281 4.420286 4.636206 31 C 3.667637 3.108356 2.562043 3.123455 3.614981 32 H 3.129842 4.455190 5.212034 6.625423 7.624778 33 H 1.081178 2.857385 3.579647 4.861532 5.901351 34 H 4.378955 2.657121 1.921960 2.475972 3.068860 35 H 4.904645 2.737496 2.167646 1.093602 2.154212 36 H 8.124722 5.740398 5.871779 4.948578 5.669381 37 H 8.619742 6.560857 6.817944 6.309398 7.041049 38 H 10.091724 8.347286 8.553605 8.271853 8.857515 39 H 8.603978 7.281093 6.931205 7.069757 7.210110 40 H 6.826477 5.136058 4.615947 4.606999 4.786436 41 H 4.003443 3.821818 2.723783 3.860113 3.813778 42 H 5.520008 6.128683 5.434352 6.172796 6.059305 43 H 5.007391 5.073218 4.697539 5.095315 5.349518 44 H 2.723471 1.091316 2.188170 2.813055 4.223483 45 H 3.300828 1.091452 2.176489 2.731043 4.174186 46 H 6.060764 4.218441 2.781335 2.167862 1.092443 47 H 6.834322 4.708121 3.511275 2.170683 1.092973 48 H 5.862038 4.237242 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735482 6.607681 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719646 3.026244 2.501491 3.716134 1.402242 22 C 5.975445 4.403587 3.772379 2.451177 2.423296 23 C 6.322857 5.203691 4.267626 1.428957 2.798839 24 C 5.540657 4.941975 3.762320 2.451604 2.423591 25 C 4.157489 3.762157 2.485095 3.717191 1.401621 26 C 3.860761 6.240901 5.750922 10.286364 6.758528 27 C 4.869057 7.231766 6.548129 10.520070 7.364669 28 C 6.123421 8.524277 7.900751 11.855020 8.744371 29 C 6.573608 8.983663 8.547366 12.904733 9.541987 30 C 5.868580 8.213064 7.959341 12.724443 9.089803 31 C 4.527047 6.851259 6.606910 11.483766 7.761481 32 H 6.758528 7.930710 7.043812 8.882573 7.136749 33 H 5.722539 7.619975 7.213244 11.281423 8.075561 34 H 2.430955 4.179087 3.163857 7.097583 3.775255 35 H 2.118737 4.261010 4.330079 9.797715 5.699552 36 H 3.489918 1.080586 2.214891 6.603708 2.938924 37 H 4.826189 2.738204 2.728272 4.581820 2.162382 38 H 6.863470 5.067057 4.646696 2.673227 3.406842 39 H 6.182875 5.881436 4.632026 2.674419 3.407154 40 H 3.778452 4.032859 2.685237 4.591847 2.151397 41 H 4.886261 7.128789 6.269240 9.755600 6.899046 42 H 7.638087 10.050613 9.624049 13.922550 10.612540 43 H 6.513910 8.773878 8.661449 13.618663 9.866637 44 H 3.379845 5.136009 5.003904 9.876007 6.124084 45 H 2.551912 3.918844 3.530734 8.121783 4.475406 46 H 2.763979 4.793452 4.183915 8.566041 5.079270 47 H 2.689683 4.480800 4.392782 9.428155 5.578143 48 H 3.434282 5.703981 5.399762 10.234441 6.521949 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426822 1.400862 0.000000 25 C 2.414528 2.788911 2.410298 1.385655 0.000000 26 C 8.032254 9.073202 9.026369 7.917267 6.706579 27 C 8.697559 9.605105 9.358695 8.136140 7.051325 28 C 10.080353 10.988216 10.717690 9.473452 8.413017 29 C 10.841529 11.849046 11.704908 10.515435 9.373684 30 C 10.323884 11.431274 11.449935 10.355107 9.124459 31 C 8.970087 10.101230 10.181091 9.138483 7.876132 32 H 7.917241 8.365092 8.089098 7.319489 6.812145 33 H 9.096740 10.059813 10.113530 9.206206 8.149338 34 H 5.106748 6.000215 5.844639 4.726412 3.533582 35 H 6.800755 8.070078 8.397957 7.541052 6.166344 36 H 2.928516 4.248983 5.272022 5.286250 4.290063 37 H 1.085087 2.132821 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158354 3.409018 3.873519 39 H 3.873716 3.409324 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394009 2.142933 1.084233 41 H 8.249608 9.042505 8.664810 7.390217 6.406712 42 H 11.918941 12.915468 12.742527 11.532536 10.412694 43 H 11.054219 12.213816 12.315568 11.266709 10.003445 44 H 7.090872 8.248164 8.557975 7.779320 6.543228 45 H 5.418975 6.518624 6.814165 6.092886 4.902397 46 H 6.434517 7.421076 7.300057 6.144443 4.914853 47 H 6.773546 7.929197 8.084594 7.121583 5.810546 48 H 7.826555 8.928639 8.928151 7.816276 6.534874 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395956 2.380279 2.723385 2.395500 1.384939 32 H 5.626320 5.611816 6.434442 7.199659 7.211726 33 H 3.139086 3.651115 4.059735 4.058435 3.593002 34 H 3.193686 3.609097 4.993778 5.875526 5.632160 35 H 2.761126 4.038796 4.995883 5.052050 4.099010 36 H 7.294960 8.307921 9.595263 10.023949 9.208584 37 H 8.336540 9.142954 10.512594 11.160009 10.517946 38 H 10.052535 10.629932 12.015190 12.846583 12.382715 39 H 8.139594 8.173565 9.456779 10.591363 10.572977 40 H 5.885282 6.113558 7.452923 8.462779 8.305578 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411440 3.870182 3.380227 2.164331 1.084429 44 H 2.738362 3.986807 4.924685 4.980568 4.046573 45 H 3.459715 4.486824 5.711446 6.134234 5.429871 46 H 3.321292 3.651946 4.734079 5.439958 5.222887 47 H 4.004646 4.723696 5.636630 5.958197 5.404403 48 H 2.663039 3.187349 3.924800 4.234173 3.847351 31 32 33 34 35 31 C 0.000000 32 H 6.474747 0.000000 33 H 3.096636 4.161173 0.000000 34 H 4.431781 5.006259 4.955047 0.000000 35 H 2.827930 7.117712 4.774113 3.479570 0.000000 36 H 7.848880 8.734543 8.544532 5.221371 5.204330 37 H 9.140948 8.379661 9.278472 5.636667 6.814509 38 H 11.036719 9.124273 10.903856 7.024777 8.939325 39 H 9.433586 7.367229 9.477071 5.013437 8.079077 40 H 7.116483 6.442446 7.555936 2.745150 5.623863 41 H 3.368759 5.269175 4.209893 3.169421 4.519594 42 H 3.389588 7.981382 4.825450 6.929591 6.059130 43 H 2.135596 8.002040 4.102809 6.553201 4.570974 44 H 2.802975 5.152988 2.684244 3.639717 2.561261 45 H 4.102920 4.594121 3.789914 2.552692 3.023435 46 H 4.246933 7.399138 6.235500 2.645295 3.062039 47 H 4.425973 8.583119 6.822664 3.878725 2.513590 48 H 3.064512 7.871969 5.722028 3.742023 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306231 0.000000 38 H 4.708673 2.457352 0.000000 39 H 6.300851 4.958543 4.304358 0.000000 40 H 4.762386 4.299319 4.957738 2.473261 0.000000 41 H 8.205808 8.805915 10.089079 7.325659 5.423837 42 H 11.086978 12.243190 13.918274 11.567061 9.481677 43 H 9.720081 11.164962 13.133961 11.536913 9.226423 44 H 6.026943 7.105328 9.057739 8.292714 6.097781 45 H 4.824252 5.524340 7.339435 6.662756 4.587141 46 H 5.804905 6.869976 8.446134 6.371982 4.036504 47 H 5.371494 6.958559 8.857936 7.541266 5.154897 48 H 6.700661 8.106387 9.918051 8.081854 5.697035 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953017 2.522812 0.000000 44 H 4.472758 5.980393 4.525141 0.000000 45 H 4.562842 7.193157 6.080592 1.772827 0.000000 46 H 3.490851 6.395498 6.058334 4.762407 4.401567 47 H 4.892011 6.872572 5.984578 4.908075 4.821359 48 H 3.550089 5.131425 4.545188 4.413757 4.734834 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305668 0.0724291 0.0656209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9869591689 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= -0.000020 -0.000003 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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 2745 2728. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 1331 708. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 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 -0.000000018 0.000000001 -0.000000014 2 9 0.000000193 0.000000699 0.000000406 3 9 0.000000097 0.000000860 0.000000185 4 8 0.000000042 0.000000132 -0.000000134 5 7 0.000000023 0.000000023 0.000000477 6 7 0.000000321 -0.000000308 0.000000539 7 7 0.000000283 -0.000000086 0.000000831 8 7 0.000000018 -0.000000172 -0.000000243 9 7 -0.000000450 -0.000001486 -0.000000808 10 6 0.000000293 -0.000000188 0.000000529 11 6 0.000000468 0.000000155 0.000000708 12 6 0.000000247 0.000000052 0.000000299 13 6 0.000000118 0.000000354 0.000000164 14 6 0.000000030 0.000000278 -0.000000081 15 6 -0.000000122 0.000000524 -0.000000251 16 6 -0.000000216 0.000000141 -0.000000218 17 6 -0.000000106 -0.000000218 -0.000000358 18 6 -0.000000299 -0.000000371 -0.000000030 19 6 -0.000000208 -0.000001410 -0.000000550 20 6 -0.000000214 -0.000000559 -0.000000386 21 6 -0.000000235 -0.000000791 -0.000000505 22 6 -0.000000329 -0.000001012 -0.000000497 23 6 -0.000000401 -0.000001021 -0.000000585 24 6 -0.000000313 -0.000000822 -0.000000705 25 6 -0.000000274 -0.000000586 -0.000000461 26 6 0.000000139 0.000000512 0.000000215 27 6 0.000000149 0.000000551 0.000000110 28 6 0.000000094 0.000000839 0.000000205 29 6 0.000000244 0.000000993 0.000000392 30 6 0.000000268 0.000000949 0.000000418 31 6 0.000000121 0.000000788 0.000000280 32 1 0.000000258 -0.000000443 0.000000643 33 1 0.000000347 0.000000333 0.000000774 34 1 -0.000000075 -0.000000069 0.000000012 35 1 0.000000046 0.000000489 0.000000064 36 1 -0.000000099 -0.000000385 -0.000000339 37 1 -0.000000158 -0.000000804 -0.000000335 38 1 -0.000000266 -0.000001229 -0.000000494 39 1 -0.000000308 -0.000000864 -0.000000627 40 1 -0.000000230 -0.000000428 -0.000000481 41 1 0.000000032 0.000000428 0.000000063 42 1 0.000000249 0.000001184 0.000000447 43 1 0.000000289 0.000001109 0.000000543 44 1 0.000000214 0.000000232 0.000000452 45 1 0.000000108 -0.000000070 0.000000345 46 1 -0.000000140 0.000000415 -0.000000379 47 1 -0.000000163 0.000000558 -0.000000396 48 1 -0.000000067 0.000000724 -0.000000225 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001486 RMS 0.000000481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000193 RMS 0.000000041 Search for a local minimum. Step number 258 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 258 DE= 1.91D-11 DEPred=-7.24D-12 R=-2.64D+00 Trust test=-2.64D+00 RLast= 5.77D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00208 0.00314 0.00342 0.00420 0.00693 Eigenvalues --- 0.00849 0.00956 0.01331 0.01483 0.01655 Eigenvalues --- 0.01805 0.01915 0.02037 0.02072 0.02078 Eigenvalues --- 0.02139 0.02150 0.02169 0.02184 0.02194 Eigenvalues --- 0.02203 0.02211 0.02219 0.02236 0.02242 Eigenvalues --- 0.02261 0.02269 0.02286 0.02295 0.02405 Eigenvalues --- 0.02449 0.02500 0.03199 0.04546 0.04780 Eigenvalues --- 0.04888 0.05064 0.05448 0.05546 0.05598 Eigenvalues --- 0.05845 0.05929 0.06537 0.06701 0.07449 Eigenvalues --- 0.07472 0.08510 0.08659 0.09840 0.12720 Eigenvalues --- 0.14921 0.15364 0.15819 0.15903 0.15961 Eigenvalues --- 0.15993 0.16001 0.16002 0.16010 0.16019 Eigenvalues --- 0.16028 0.16098 0.16137 0.16943 0.18126 Eigenvalues --- 0.19091 0.19489 0.20764 0.21668 0.22109 Eigenvalues --- 0.22191 0.22859 0.23070 0.23505 0.23795 Eigenvalues --- 0.24234 0.24562 0.24804 0.24900 0.25010 Eigenvalues --- 0.25114 0.25378 0.25755 0.26233 0.26706 Eigenvalues --- 0.27493 0.28591 0.29548 0.29970 0.30756 Eigenvalues --- 0.32719 0.33564 0.34462 0.34500 0.34552 Eigenvalues --- 0.34685 0.34731 0.34786 0.35066 0.35349 Eigenvalues --- 0.35419 0.35446 0.35482 0.35496 0.35556 Eigenvalues --- 0.35679 0.35915 0.35996 0.36440 0.37006 Eigenvalues --- 0.39749 0.40964 0.41539 0.42242 0.42531 Eigenvalues --- 0.42975 0.44035 0.45490 0.45689 0.46795 Eigenvalues --- 0.46915 0.46964 0.47452 0.47718 0.47839 Eigenvalues --- 0.48076 0.48761 0.49269 0.51544 0.51823 Eigenvalues --- 0.52971 0.54203 0.54352 0.56791 0.59576 Eigenvalues --- 0.62415 0.68012 1.26607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 258 257 256 255 254 253 252 251 250 249 RFO step: Lambda=-2.98595296D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08477190D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002077 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 0.00000 0.00000 0.00000 0.00000 3.27903 R2 3.23777 -0.00000 0.00000 -0.00000 -0.00000 3.23777 R3 2.55707 0.00000 0.00000 0.00000 0.00000 2.55707 R4 2.53667 -0.00000 0.00000 0.00000 0.00000 2.53667 R5 2.64916 0.00000 0.00000 -0.00000 -0.00000 2.64916 R6 1.84578 0.00000 0.00000 0.00000 0.00000 1.84578 R7 2.54818 0.00000 0.00000 0.00000 0.00000 2.54818 R8 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R9 2.72919 -0.00000 0.00000 -0.00000 -0.00000 2.72919 R10 2.49586 0.00000 0.00000 -0.00000 -0.00000 2.49586 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49618 -0.00000 0.00000 -0.00000 -0.00000 2.49618 R13 2.46433 0.00000 0.00000 0.00000 0.00000 2.46433 R14 2.60306 0.00000 0.00000 0.00000 0.00000 2.60306 R15 2.19649 -0.00000 0.00000 -0.00000 -0.00000 2.19649 R16 2.04433 -0.00000 0.00000 -0.00000 -0.00000 2.04433 R17 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R18 2.93360 -0.00000 0.00000 -0.00000 -0.00000 2.93360 R19 2.06229 0.00000 0.00000 0.00000 0.00000 2.06229 R20 2.06255 0.00000 0.00000 0.00000 0.00000 2.06255 R21 2.95554 0.00000 0.00000 0.00000 0.00000 2.95554 R22 2.87914 0.00000 0.00000 0.00000 0.00000 2.87914 R23 2.89676 -0.00000 0.00000 -0.00000 -0.00000 2.89676 R24 2.84058 0.00000 0.00000 -0.00000 -0.00000 2.84058 R25 2.06661 0.00000 0.00000 0.00000 0.00000 2.06661 R26 2.06442 0.00000 0.00000 0.00000 0.00000 2.06442 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59095 -0.00000 0.00000 -0.00000 -0.00000 2.59094 R30 2.04201 -0.00000 0.00000 -0.00000 -0.00000 2.04201 R31 2.77577 -0.00000 0.00000 -0.00000 -0.00000 2.77577 R32 2.70034 0.00000 0.00000 0.00000 0.00000 2.70034 R33 2.64985 -0.00000 0.00000 -0.00000 -0.00000 2.64985 R34 2.64868 0.00000 0.00000 0.00000 0.00000 2.64868 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05052 -0.00000 0.00000 0.00000 0.00000 2.05052 R37 2.64918 0.00000 0.00000 -0.00000 -0.00000 2.64918 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64725 0.00000 0.00000 0.00000 0.00000 2.64725 R40 2.61851 0.00000 0.00000 -0.00000 -0.00000 2.61851 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 2.63625 0.00000 0.00000 0.00000 0.00000 2.63625 R44 2.63798 0.00000 0.00000 0.00000 0.00000 2.63798 R45 2.61936 -0.00000 0.00000 0.00000 0.00000 2.61936 R46 2.04628 0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61876 -0.00000 0.00000 -0.00000 -0.00000 2.61876 R48 2.62818 -0.00000 0.00000 0.00000 0.00000 2.62818 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61715 -0.00000 0.00000 -0.00000 -0.00000 2.61715 R51 2.04927 -0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56465 0.00000 0.00000 0.00000 0.00000 1.56465 A2 1.85758 -0.00000 0.00000 0.00000 0.00000 1.85758 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.11036 0.00000 0.00000 0.00000 0.00000 2.11036 A5 2.25826 0.00000 0.00000 -0.00000 -0.00000 2.25826 A6 1.78747 -0.00000 0.00000 -0.00000 -0.00000 1.78747 A7 1.78454 0.00000 0.00000 -0.00000 -0.00000 1.78454 A8 1.96018 -0.00000 0.00000 -0.00000 -0.00000 1.96018 A9 2.01053 0.00000 0.00000 0.00000 0.00000 2.01053 A10 2.12142 -0.00000 0.00000 -0.00000 -0.00000 2.12142 A11 2.15121 -0.00000 0.00000 -0.00000 -0.00000 2.15121 A12 1.92827 0.00000 0.00000 0.00000 0.00000 1.92827 A13 2.14580 -0.00000 0.00000 -0.00000 -0.00000 2.14580 A14 2.20906 -0.00000 0.00000 -0.00000 -0.00000 2.20906 A15 1.96613 0.00000 0.00000 0.00000 0.00000 1.96613 A16 1.90001 -0.00000 0.00000 -0.00000 -0.00000 1.90001 A17 1.85811 -0.00000 0.00000 0.00000 0.00000 1.85811 A18 1.92877 -0.00000 0.00000 -0.00000 -0.00000 1.92877 A19 1.91261 -0.00000 0.00000 0.00000 0.00000 1.91261 A20 1.89580 0.00000 0.00000 -0.00000 -0.00000 1.89580 A21 1.91772 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000120 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.018426D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963929 7.975235 6.692536 2 9 0 -2.001263 10.812190 2.800645 3 9 0 2.380799 9.369824 -0.041604 4 8 0 1.081696 8.427953 4.472777 5 7 0 1.113054 11.199952 5.092893 6 7 0 2.115476 10.927999 5.952822 7 7 0 2.702476 12.609305 4.559582 8 7 0 -0.488442 7.381181 6.490044 9 7 0 3.763519 4.213863 11.973990 10 6 0 3.041947 11.797876 5.593173 11 6 0 1.480412 12.199225 4.271092 12 6 0 -0.110832 10.433494 5.113690 13 6 0 -0.055746 9.193707 4.181044 14 6 0 -1.351870 8.340588 4.376918 15 6 0 -1.362344 7.116071 3.454836 16 6 0 -1.474214 7.892835 5.806627 17 6 0 -2.183559 7.277740 8.049043 18 6 0 -0.863940 7.032996 7.768802 19 6 0 2.979738 4.694530 11.262891 20 6 0 0.123598 6.439554 8.679947 21 6 0 -0.114758 6.363684 10.059697 22 6 0 0.815708 5.790195 10.909673 23 6 0 2.015251 5.284742 10.389201 24 6 0 2.268860 5.362398 9.013676 25 6 0 1.328748 5.935229 8.172195 26 6 0 0.065417 9.648017 2.731834 27 6 0 1.181932 9.294133 1.974007 28 6 0 1.294473 9.726230 0.661792 29 6 0 0.328224 10.510808 0.052519 30 6 0 -0.790359 10.871022 0.796340 31 6 0 -0.900855 10.438655 2.107410 32 1 0 3.995473 11.851804 6.101305 33 1 0 0.834168 12.593245 3.499040 34 1 0 0.907118 7.988416 5.327387 35 1 0 -2.211776 8.973375 4.140049 36 1 0 -2.733601 7.070147 8.955699 37 1 0 -1.028448 6.771517 10.479526 38 1 0 0.624308 5.738334 11.976028 39 1 0 3.197528 4.971560 8.611790 40 1 0 1.519878 5.989434 7.106319 41 1 0 1.956958 8.682336 2.418514 42 1 0 0.450743 10.829936 -0.976320 43 1 0 -1.578962 11.482783 0.372262 44 1 0 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6.330185 9.522014 4.977404 5.915254 18 C 2.540889 6.344950 8.774483 4.073719 5.332215 19 C 8.184030 11.569172 12.247804 7.977885 9.158269 20 C 3.980067 7.628969 9.473483 4.750995 6.042132 21 C 4.696024 8.720203 10.830557 6.075062 7.040323 22 C 6.069950 9.945456 11.627283 6.961475 7.949139 23 C 6.759905 10.211329 11.208176 6.764272 7.990904 24 C 6.292590 9.302469 9.903035 5.605957 7.126392 25 C 4.977759 7.982935 8.964918 4.467706 6.102944 26 C 5.259495 2.373014 3.623582 2.356324 3.013411 27 C 6.418113 3.622230 2.346423 2.646539 3.655727 28 C 7.587480 4.076257 1.342347 4.031676 4.673267 29 C 7.833086 3.615181 2.350270 4.944157 5.147451 30 C 6.919185 2.342432 3.607214 4.794723 4.710790 31 C 5.598937 1.353145 4.065700 3.683530 3.680830 32 H 7.988154 6.923582 6.819290 4.781731 3.122521 33 H 6.778641 3.420466 5.031767 4.284752 2.135278 34 H 4.104730 4.776693 5.736383 0.976743 3.226663 35 H 2.842043 2.284635 6.223756 3.354869 4.113399 36 H 2.448294 7.240435 10.601748 6.041251 6.839102 37 H 4.419991 8.731473 11.360825 6.578565 7.294716 38 H 6.767160 10.808575 12.676611 7.983860 8.800323 39 H 7.118226 9.742165 9.741304 5.792653 7.451210 40 H 4.921294 7.361809 7.953680 3.615787 5.600793 41 H 6.556095 4.511077 2.589298 2.247397 3.768669 42 H 8.866829 4.503122 2.594367 5.988346 6.116446 43 H 7.359816 2.554423 4.507282 5.764140 5.441626 44 H 4.149885 2.310160 6.143989 3.358791 2.072646 45 H 3.491392 3.838474 6.765821 2.722265 2.042162 46 H 4.205789 4.649471 5.472879 2.618293 5.172281 47 H 3.463380 4.388217 6.570843 3.938012 5.954074 48 H 4.608659 3.470423 4.877697 3.354514 5.254031 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432709 6.421987 0.000000 9 N 9.167886 11.250898 7.627892 0.000000 10 C 1.320751 1.357191 5.724965 9.937442 0.000000 11 C 2.201712 1.320921 5.658063 11.327542 2.085035 12 C 2.430046 3.599429 3.369503 10.037834 3.468639 13 C 3.295629 4.406517 2.967146 10.005780 4.286200 14 C 4.604417 5.890079 2.476140 10.045524 5.721691 15 C 5.732885 6.922344 3.169618 10.357281 6.774184 16 C 4.703134 6.422223 1.304069 8.888478 5.974163 17 C 6.016663 8.029649 2.305341 7.756307 7.332724 18 C 5.229317 7.356198 1.377481 6.858898 6.534019 19 C 8.234071 10.375687 6.482780 1.162331 9.088845 20 C 5.617021 7.854543 2.461083 5.390125 6.837876 21 C 6.532483 8.786117 3.730598 4.829832 7.710063 22 C 7.256500 9.507040 4.874952 3.508159 8.325476 23 C 7.178987 9.386478 5.085957 2.591289 8.153337 24 C 6.353603 8.517314 4.248167 3.509500 7.328908 25 C 5.520173 7.712418 2.867505 4.831652 6.630010 26 C 4.026892 4.366231 4.423737 11.341227 4.654986 27 C 4.401363 4.470752 5.181132 11.509709 4.777735 28 C 5.487559 5.048502 6.530434 12.823736 5.627070 29 C 6.179150 5.509481 7.204390 13.913096 6.302356 30 C 5.919158 5.420656 6.684939 13.783883 6.209287 31 C 4.911711 4.869175 5.359638 12.563989 5.435413 32 H 2.099964 2.150013 6.343743 9.637446 1.081812 33 H 3.230455 2.148390 6.153130 12.272730 3.145201 34 H 3.239204 5.016518 1.915227 8.159878 4.374943 35 H 5.082500 6.127468 3.320759 10.942017 6.139298 36 H 6.885771 8.919588 3.349169 7.712393 8.186266 37 H 6.903018 9.112920 4.071764 5.633645 8.106100 38 H 8.089204 10.321468 5.833796 3.489794 9.127095 39 H 6.612119 8.660290 4.888196 3.492683 7.465578 40 H 5.106341 7.190765 2.519941 5.646309 6.192278 41 H 4.190401 4.534430 4.924464 10.702244 4.578455 42 H 7.126988 6.235597 8.277836 14.915007 7.128078 43 H 6.715601 6.093719 7.445779 14.696237 6.979254 44 H 3.257742 3.958137 4.082525 10.968935 4.115929 45 H 2.515383 4.185040 2.759195 9.212351 3.745356 46 H 5.631207 6.950426 2.986332 9.629684 6.655981 47 H 6.631672 7.912926 3.468295 10.537647 7.735493 48 H 6.078904 6.931774 4.176432 11.319064 6.977634 11 12 13 14 15 11 C 0.000000 12 C 2.521871 0.000000 13 C 3.376541 1.552397 0.000000 14 C 4.787703 2.542295 1.564006 0.000000 15 C 5.880986 3.914509 2.559521 1.532902 0.000000 16 C 5.443590 2.965455 2.519293 1.503169 2.479274 17 C 7.205456 4.782392 4.812476 3.912269 4.669825 18 C 6.664824 4.379518 4.265426 3.667799 4.343456 19 C 10.365986 8.961027 8.922405 8.914773 9.256526 20 C 7.379210 5.359543 5.278034 4.930211 5.474256 21 C 8.372936 6.405182 6.524651 6.142684 6.763635 22 C 9.251391 7.484124 7.590637 7.340284 7.878861 23 C 9.248101 7.672085 7.623008 7.538119 7.927631 24 C 8.357988 6.825602 6.590679 6.593847 6.867439 25 C 7.381005 5.626830 5.335146 5.232168 5.557863 26 C 3.298513 2.514215 1.523577 2.534635 2.995327 27 C 3.715542 3.581479 2.532379 3.619859 3.661987 28 C 4.379193 4.721706 3.806811 4.767106 4.655395 29 C 4.687713 5.080768 4.350507 5.121816 5.094902 30 C 4.358260 4.392346 3.848281 4.420287 4.636208 31 C 3.667637 3.108357 2.562043 3.123455 3.614982 32 H 3.129842 4.455190 5.212029 6.625422 7.624773 33 H 1.081178 2.857384 3.579657 4.861536 5.901361 34 H 4.378965 2.657121 1.921961 2.475972 3.068859 35 H 4.904643 2.737497 2.167647 1.093602 2.154213 36 H 8.124708 5.740388 5.871775 4.948579 5.669387 37 H 8.619689 6.560815 6.817920 6.309391 7.041057 38 H 10.091683 8.347253 8.553587 8.271848 8.857520 39 H 8.604027 7.281117 6.931221 7.069760 7.210100 40 H 6.826534 5.136092 4.615970 4.607003 4.786422 41 H 4.003455 3.821817 2.723782 3.860114 3.813780 42 H 5.520010 6.128683 5.434352 6.172797 6.059309 43 H 5.007388 5.073219 4.697540 5.095315 5.349520 44 H 2.723466 1.091316 2.188169 2.813053 4.223481 45 H 3.300826 1.091453 2.176489 2.731044 4.174187 46 H 6.060770 4.218439 2.781334 2.167862 1.092443 47 H 6.834325 4.708121 3.511275 2.170684 1.092973 48 H 5.862044 4.237242 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735481 6.607680 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719643 3.026247 2.501490 3.716135 1.402242 22 C 5.975443 4.403589 3.772378 2.451178 2.423296 23 C 6.322856 5.203690 4.267625 1.428958 2.798838 24 C 5.540657 4.941973 3.762319 2.451604 2.423591 25 C 4.157490 3.762154 2.485095 3.717191 1.401621 26 C 3.860761 6.240898 5.750920 10.286362 6.758525 27 C 4.869058 7.231765 6.548128 10.520068 7.364667 28 C 6.123422 8.524276 7.900750 11.855017 8.744370 29 C 6.573608 8.983662 8.547366 12.904730 9.541986 30 C 5.868580 8.213062 7.959340 12.724440 9.089801 31 C 4.527046 6.851257 6.606909 11.483763 7.761479 32 H 6.758531 7.930711 7.043816 8.882582 7.136754 33 H 5.722538 7.619960 7.213239 11.281425 8.075557 34 H 2.430956 4.179085 3.163855 7.097581 3.775253 35 H 2.118737 4.261010 4.330079 9.797715 5.699552 36 H 3.489918 1.080586 2.214890 6.603706 2.938923 37 H 4.826184 2.738210 2.728271 4.581822 2.162382 38 H 6.863467 5.067061 4.646696 2.673227 3.406842 39 H 6.182877 5.881433 4.632026 2.674418 3.407154 40 H 3.778455 4.032853 2.685236 4.591848 2.151397 41 H 4.886262 7.128788 6.269240 9.755597 6.899045 42 H 7.638088 10.050613 9.624048 13.922547 10.612538 43 H 6.513910 8.773875 8.661447 13.618661 9.866635 44 H 3.379840 5.135996 5.003895 9.876000 6.124076 45 H 2.551910 3.918832 3.530726 8.121777 4.475398 46 H 2.763980 4.793457 4.183917 8.566039 5.079270 47 H 2.689684 4.480808 4.392785 9.428153 5.578144 48 H 3.434282 5.703986 5.399764 10.234439 6.521949 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426822 1.400863 0.000000 25 C 2.414528 2.788912 2.410298 1.385655 0.000000 26 C 8.032240 9.073190 9.026366 7.917274 6.706588 27 C 8.697547 9.605094 9.358693 8.136148 7.051335 28 C 10.080341 10.988205 10.717688 9.473460 8.413027 29 C 10.841517 11.849035 11.704906 10.515443 9.373692 30 C 10.323872 11.431262 11.449933 10.355114 9.124467 31 C 8.970073 10.101218 10.181088 9.138490 7.876140 32 H 7.917217 8.365071 8.089106 7.319528 6.812185 33 H 9.096709 10.059787 10.113530 9.206232 8.149366 34 H 5.106735 6.000204 5.844636 4.726420 3.533593 35 H 6.800751 8.070074 8.397957 7.541054 6.166347 36 H 2.928522 4.248986 5.272020 5.286245 4.290057 37 H 1.085087 2.132822 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158354 3.409019 3.873519 39 H 3.873716 3.409324 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394010 2.142933 1.084233 41 H 8.249596 9.042494 8.664807 7.390225 6.406722 42 H 11.918929 12.915456 12.742525 11.532543 10.412703 43 H 11.054206 12.213805 12.315565 11.266716 10.003453 44 H 7.090845 8.248140 8.557968 7.779330 6.543239 45 H 5.418946 6.518599 6.814158 6.092897 4.902411 46 H 6.434523 7.421080 7.300055 6.144435 4.914844 47 H 6.773557 7.929206 8.084593 7.121572 5.810533 48 H 7.826558 8.928641 8.928150 7.816271 6.534868 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395957 2.380279 2.723385 2.395500 1.384939 32 H 5.626309 5.611798 6.434420 7.199638 7.211710 33 H 3.139101 3.651138 4.059759 4.058453 3.593012 34 H 3.193686 3.609097 4.993778 5.875527 5.632161 35 H 2.761126 4.038796 4.995883 5.052049 4.099010 36 H 7.294958 8.307920 9.595262 10.023948 9.208582 37 H 8.336518 9.142934 10.512574 11.159989 10.517924 38 H 10.052517 10.629915 12.015173 12.846566 12.382698 39 H 8.139610 8.173582 9.456796 10.591379 10.572992 40 H 5.885304 6.113581 7.452944 8.462798 8.305596 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411441 3.870182 3.380227 2.164331 1.084430 44 H 2.738362 3.986807 4.924685 4.980569 4.046574 45 H 3.459716 4.486824 5.711446 6.134234 5.429872 46 H 3.321292 3.651948 4.734082 5.439961 5.222889 47 H 4.004648 4.723698 5.636633 5.958200 5.404406 48 H 2.663040 3.187351 3.924803 4.234177 3.847354 31 32 33 34 35 31 C 0.000000 32 H 6.474736 0.000000 33 H 3.096643 4.161173 0.000000 34 H 4.431782 5.006260 4.955060 0.000000 35 H 2.827929 7.117711 4.774110 3.479571 0.000000 36 H 7.848877 8.734543 8.544514 5.221369 5.204331 37 H 9.140926 8.379613 9.278419 5.636648 6.814501 38 H 11.036701 9.124234 10.903815 7.024762 8.939319 39 H 9.433601 7.367293 9.477118 5.013452 8.079082 40 H 7.116502 6.442515 7.555989 2.745178 5.623869 41 H 3.368759 5.269156 4.209918 3.169421 4.519594 42 H 3.389588 7.981359 4.825466 6.929591 6.059130 43 H 2.135596 8.002026 4.102812 6.553202 4.570974 44 H 2.802976 5.152989 2.684235 3.639716 2.561259 45 H 4.102921 4.594126 3.789910 2.552692 3.023438 46 H 4.246934 7.399132 6.235513 2.645291 3.062039 47 H 4.425975 8.583116 6.822671 3.878723 2.513591 48 H 3.064514 7.871961 5.722040 3.742021 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306247 0.000000 38 H 4.708680 2.457353 0.000000 39 H 6.300843 4.958543 4.304358 0.000000 40 H 4.762376 4.299319 4.957738 2.473262 0.000000 41 H 8.205808 8.805895 10.089062 7.325677 5.423861 42 H 11.086977 12.243169 13.918256 11.567077 9.481696 43 H 9.720079 11.164940 13.133944 11.536928 9.226440 44 H 6.026930 7.105284 9.057705 8.292736 6.097810 45 H 4.824240 5.524294 7.339400 6.662780 4.587177 46 H 5.804911 6.869985 8.446141 6.371969 4.036486 47 H 5.371504 6.958578 8.857950 7.541248 5.154873 48 H 6.700666 8.106392 9.918055 8.081846 5.697024 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953018 2.522813 0.000000 44 H 4.472757 5.980394 4.525143 0.000000 45 H 4.562841 7.193157 6.080594 1.772827 0.000000 46 H 3.490853 6.395501 6.058335 4.762405 4.401566 47 H 4.892013 6.872576 5.984581 4.908074 4.821360 48 H 3.550090 5.131429 4.545190 4.413757 4.734835 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305668 0.0724291 0.0656209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9871058463 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2757. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2791 368. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2757. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2790 367. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 A.U. after 4 cycles NFock= 4 Conv=0.28D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000000121 -0.000000270 2 9 0.000000251 0.000000687 0.000000419 3 9 0.000000128 0.000000837 0.000000164 4 8 -0.000000018 0.000000136 0.000000098 5 7 0.000000493 0.000000004 0.000000480 6 7 0.000000061 -0.000000189 0.000000397 7 7 0.000000419 0.000000011 0.000000725 8 7 -0.000000191 -0.000000099 -0.000000154 9 7 -0.000000413 -0.000001516 -0.000000764 10 6 0.000000283 -0.000000312 0.000000739 11 6 0.000000191 0.000000095 0.000000685 12 6 0.000000024 0.000000160 0.000000414 13 6 0.000000002 0.000000169 0.000000061 14 6 -0.000000033 0.000000425 -0.000000031 15 6 -0.000000076 0.000000505 -0.000000304 16 6 0.000000022 0.000000061 -0.000000032 17 6 -0.000000127 -0.000000339 -0.000000121 18 6 0.000000020 -0.000000259 -0.000000584 19 6 -0.000000439 -0.000001262 -0.000000736 20 6 -0.000000176 -0.000000611 -0.000000396 21 6 -0.000000195 -0.000000843 -0.000000328 22 6 -0.000000296 -0.000001066 -0.000000490 23 6 -0.000000274 -0.000001072 -0.000000674 24 6 -0.000000267 -0.000000835 -0.000000488 25 6 -0.000000260 -0.000000576 -0.000000469 26 6 0.000000072 0.000000553 0.000000215 27 6 0.000000040 0.000000608 0.000000184 28 6 0.000000202 0.000000775 0.000000259 29 6 0.000000174 0.000001025 0.000000352 30 6 0.000000211 0.000000984 0.000000421 31 6 0.000000255 0.000000665 0.000000434 32 1 0.000000308 -0.000000426 0.000000654 33 1 0.000000384 0.000000298 0.000000752 34 1 -0.000000026 -0.000000002 -0.000000177 35 1 0.000000043 0.000000433 0.000000067 36 1 -0.000000217 -0.000000383 -0.000000255 37 1 -0.000000217 -0.000000834 -0.000000331 38 1 -0.000000300 -0.000001251 -0.000000523 39 1 -0.000000340 -0.000000809 -0.000000649 40 1 -0.000000222 -0.000000395 -0.000000440 41 1 0.000000044 0.000000422 0.000000017 42 1 0.000000243 0.000001192 0.000000413 43 1 0.000000299 0.000001111 0.000000529 44 1 0.000000227 0.000000226 0.000000492 45 1 0.000000176 -0.000000105 0.000000225 46 1 -0.000000185 0.000000400 -0.000000387 47 1 -0.000000157 0.000000570 -0.000000390 48 1 -0.000000076 0.000000711 -0.000000204 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001516 RMS 0.000000481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000130 RMS 0.000000039 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= -2.41D-11 DEPred=-1.02D-11 R= 2.37D+00 Trust test= 2.37D+00 RLast= 6.79D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00208 0.00314 0.00342 0.00420 0.00693 Eigenvalues --- 0.00849 0.00956 0.01331 0.01483 0.01655 Eigenvalues --- 0.01805 0.01915 0.02037 0.02072 0.02078 Eigenvalues --- 0.02139 0.02150 0.02169 0.02184 0.02194 Eigenvalues --- 0.02203 0.02211 0.02219 0.02236 0.02242 Eigenvalues --- 0.02261 0.02269 0.02286 0.02295 0.02405 Eigenvalues --- 0.02449 0.02500 0.03199 0.04546 0.04780 Eigenvalues --- 0.04888 0.05064 0.05448 0.05546 0.05598 Eigenvalues --- 0.05845 0.05929 0.06537 0.06701 0.07449 Eigenvalues --- 0.07472 0.08510 0.08659 0.09840 0.12720 Eigenvalues --- 0.14921 0.15364 0.15819 0.15903 0.15961 Eigenvalues --- 0.15993 0.16001 0.16002 0.16010 0.16019 Eigenvalues --- 0.16028 0.16098 0.16137 0.16943 0.18126 Eigenvalues --- 0.19091 0.19489 0.20764 0.21668 0.22109 Eigenvalues --- 0.22191 0.22859 0.23070 0.23505 0.23795 Eigenvalues --- 0.24234 0.24562 0.24804 0.24900 0.25010 Eigenvalues --- 0.25114 0.25378 0.25755 0.26233 0.26706 Eigenvalues --- 0.27493 0.28591 0.29548 0.29970 0.30756 Eigenvalues --- 0.32719 0.33564 0.34462 0.34500 0.34552 Eigenvalues --- 0.34685 0.34731 0.34786 0.35066 0.35349 Eigenvalues --- 0.35419 0.35446 0.35482 0.35496 0.35556 Eigenvalues --- 0.35679 0.35915 0.35996 0.36440 0.37006 Eigenvalues --- 0.39749 0.40964 0.41539 0.42242 0.42531 Eigenvalues --- 0.42975 0.44035 0.45490 0.45689 0.46795 Eigenvalues --- 0.46915 0.46964 0.47452 0.47718 0.47839 Eigenvalues --- 0.48076 0.48761 0.49269 0.51544 0.51823 Eigenvalues --- 0.52971 0.54203 0.54352 0.56791 0.59576 Eigenvalues --- 0.62415 0.68012 1.26607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 259 258 257 256 255 254 253 252 251 250 RFO step: Lambda=-2.82545164D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08477194D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002012 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 -0.00000 0.00000 -0.00000 -0.00000 3.27903 R2 3.23777 0.00000 0.00000 0.00000 0.00000 3.23777 R3 2.55707 -0.00000 0.00000 -0.00000 -0.00000 2.55707 R4 2.53667 0.00000 0.00000 -0.00000 -0.00000 2.53667 R5 2.64916 -0.00000 0.00000 0.00000 0.00000 2.64916 R6 1.84578 -0.00000 0.00000 -0.00000 -0.00000 1.84578 R7 2.54818 -0.00000 0.00000 -0.00000 -0.00000 2.54818 R8 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R9 2.72919 0.00000 0.00000 0.00000 0.00000 2.72919 R10 2.49586 -0.00000 0.00000 0.00000 0.00000 2.49586 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49618 0.00000 0.00000 0.00000 0.00000 2.49618 R13 2.46433 -0.00000 0.00000 0.00000 0.00000 2.46433 R14 2.60306 -0.00000 0.00000 -0.00000 -0.00000 2.60306 R15 2.19649 0.00000 0.00000 0.00000 0.00000 2.19649 R16 2.04433 0.00000 0.00000 0.00000 0.00000 2.04433 R17 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R18 2.93360 0.00000 0.00000 0.00000 0.00000 2.93361 R19 2.06229 -0.00000 0.00000 -0.00000 -0.00000 2.06229 R20 2.06255 -0.00000 0.00000 -0.00000 -0.00000 2.06255 R21 2.95554 -0.00000 0.00000 -0.00000 -0.00000 2.95554 R22 2.87914 -0.00000 0.00000 -0.00000 -0.00000 2.87914 R23 2.89676 0.00000 0.00000 0.00000 0.00000 2.89676 R24 2.84058 -0.00000 0.00000 0.00000 0.00000 2.84058 R25 2.06661 -0.00000 0.00000 -0.00000 -0.00000 2.06661 R26 2.06442 -0.00000 0.00000 -0.00000 -0.00000 2.06442 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06500 -0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59094 0.00000 0.00000 0.00000 0.00000 2.59095 R30 2.04201 0.00000 0.00000 0.00000 0.00000 2.04201 R31 2.77577 0.00000 0.00000 0.00000 0.00000 2.77577 R32 2.70034 -0.00000 0.00000 -0.00000 -0.00000 2.70034 R33 2.64985 0.00000 0.00000 0.00000 0.00000 2.64985 R34 2.64868 -0.00000 0.00000 -0.00000 -0.00000 2.64868 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05052 0.00000 0.00000 -0.00000 -0.00000 2.05052 R37 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64725 -0.00000 0.00000 -0.00000 -0.00000 2.64725 R40 2.61851 -0.00000 0.00000 0.00000 0.00000 2.61851 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 2.63625 -0.00000 0.00000 0.00000 0.00000 2.63625 R44 2.63798 -0.00000 0.00000 -0.00000 -0.00000 2.63798 R45 2.61936 0.00000 0.00000 -0.00000 -0.00000 2.61936 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61876 0.00000 0.00000 0.00000 0.00000 2.61876 R48 2.62818 0.00000 0.00000 -0.00000 -0.00000 2.62818 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61715 0.00000 0.00000 0.00000 0.00000 2.61715 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56465 -0.00000 0.00000 -0.00000 -0.00000 1.56465 A2 1.85758 0.00000 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-0.00000 -0.00000 0.01441 D103 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D104 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D105 -0.01260 0.00000 0.00000 0.00000 0.00000 -0.01260 D106 3.12606 0.00000 0.00000 0.00000 0.00000 3.12606 D107 -3.13848 0.00000 0.00000 -0.00000 -0.00000 -3.13848 D108 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D109 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D110 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D111 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D112 -3.14090 -0.00000 0.00000 -0.00000 -0.00000 -3.14090 D113 -3.14117 -0.00000 0.00000 -0.00000 -0.00000 -3.14117 D114 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D115 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D116 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D117 0.00007 -0.00000 0.00000 -0.00000 -0.00000 0.00007 D118 -3.14079 -0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D120 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D121 3.13842 -0.00000 0.00000 0.00000 0.00000 3.13842 D122 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D123 -0.00389 -0.00000 0.00000 0.00000 0.00000 -0.00389 D124 3.14058 -0.00000 0.00000 -0.00000 -0.00000 3.14058 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 0.000020 0.000004 NO Predicted change in Energy=-9.819845D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963929 7.975236 6.692538 2 9 0 -2.001262 10.812195 2.800646 3 9 0 2.380789 9.369810 -0.041611 4 8 0 1.081695 8.427957 4.472777 5 7 0 1.113062 11.199952 5.092889 6 7 0 2.115474 10.928006 5.952831 7 7 0 2.702494 12.609292 4.559575 8 7 0 -0.488441 7.381189 6.490048 9 7 0 3.763519 4.213863 11.973991 10 6 0 3.041952 11.797875 5.593180 11 6 0 1.480430 12.199213 4.271080 12 6 0 -0.110828 10.433500 5.113687 13 6 0 -0.055747 9.193710 4.181044 14 6 0 -1.351871 8.340594 4.376922 15 6 0 -1.362351 7.116076 3.454840 16 6 0 -1.474213 7.892842 5.806631 17 6 0 -2.183560 7.277739 8.049044 18 6 0 -0.863939 7.032998 7.768804 19 6 0 2.979739 4.694530 11.262892 20 6 0 0.123598 6.439555 8.679949 21 6 0 -0.114773 6.363651 10.059695 22 6 0 0.815693 5.790161 10.909670 23 6 0 2.015252 5.284742 10.389202 24 6 0 2.268877 5.362432 9.013683 25 6 0 1.328764 5.935263 8.172202 26 6 0 0.065414 9.648017 2.731832 27 6 0 1.181926 9.294128 1.974003 28 6 0 1.294465 9.726221 0.661787 29 6 0 0.328217 10.510800 0.052514 30 6 0 -0.790363 10.871020 0.796338 31 6 0 -0.900857 10.438656 2.107409 32 1 0 3.995473 11.851804 6.101319 33 1 0 0.834196 12.593227 3.499016 34 1 0 0.907117 7.988421 5.327388 35 1 0 -2.211777 8.973383 4.140055 36 1 0 -2.733603 7.070144 8.955699 37 1 0 -1.028477 6.771455 10.479522 38 1 0 0.624280 5.738273 11.976021 39 1 0 3.197557 4.971620 8.611800 40 1 0 1.519906 5.989494 7.106329 41 1 0 1.956952 8.682330 2.418510 42 1 0 0.450733 10.829926 -0.976326 43 1 0 -1.578965 11.482782 0.372261 44 1 0 -0.940222 11.085498 4.834443 45 1 0 -0.254944 10.108841 6.145722 46 1 0 -0.479322 6.499205 3.636943 47 1 0 -2.254901 6.511469 3.634827 48 1 0 -1.362591 7.423914 2.406345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911404 0.000000 3 F 8.709742 5.418604 0.000000 4 O 4.636741 4.240900 4.791079 0.000000 5 N 5.438706 3.886353 5.596395 2.840683 0.000000 6 N 5.921684 5.186250 6.199330 3.083748 1.348438 7 N 7.624457 5.333733 5.636369 4.485319 2.190196 8 N 2.553808 5.260429 7.406056 2.762323 4.370333 9 N 9.343459 12.685462 13.148020 9.012157 10.157752 10 C 7.203593 5.848403 6.171183 4.056385 2.080486 11 C 6.592251 4.025937 5.235978 3.797637 1.344936 12 C 4.083627 3.011197 5.823804 2.419728 1.444226 13 C 4.031105 2.882710 4.878374 1.401878 2.494510 14 C 2.845048 3.002527 5.874987 2.437019 3.842451 15 C 3.712936 3.807555 5.596033 2.954756 5.048654 16 C 1.735187 4.223310 7.158520 2.932265 4.259155 17 C 1.713355 6.330189 9.522013 4.977406 5.915262 18 C 2.540889 6.344953 8.774482 4.073720 5.332219 19 C 8.184030 11.569174 12.247807 7.977888 9.158271 20 C 3.980067 7.628971 9.473484 4.750998 6.042136 21 C 4.696024 8.720216 10.830568 6.075075 7.040351 22 C 6.069949 9.945467 11.627294 6.961487 7.949163 23 C 6.759906 10.211332 11.208178 6.764274 7.990906 24 C 6.292592 9.302463 9.903027 5.605949 7.126371 25 C 4.977761 7.982928 8.964908 4.467695 6.102920 26 C 5.259496 2.373014 3.623582 2.356324 3.013413 27 C 6.418112 3.622230 2.346423 2.646540 3.655729 28 C 7.587479 4.076257 1.342347 4.031676 4.673270 29 C 7.833085 3.615181 2.350270 4.944157 5.147454 30 C 6.919186 2.342432 3.607214 4.794723 4.710793 31 C 5.598939 1.353145 4.065700 3.683530 3.680832 32 H 7.988153 6.923587 6.819317 4.781734 3.122521 33 H 6.778655 3.420470 5.031740 4.284733 2.135278 34 H 4.104730 4.776692 5.736383 0.976743 3.226659 35 H 2.842042 2.284636 6.223756 3.354870 4.113399 36 H 2.448293 7.240438 10.601748 6.041253 6.839111 37 H 4.419989 8.731495 11.360844 6.578586 7.294764 38 H 6.767159 10.808592 12.676627 7.983877 8.800361 39 H 7.118228 9.742152 9.741288 5.792636 7.451172 40 H 4.921298 7.361792 7.953660 3.615760 5.600744 41 H 6.556094 4.511077 2.589298 2.247398 3.768670 42 H 8.866828 4.503122 2.594368 5.988346 6.116450 43 H 7.359817 2.554423 4.507282 5.764140 5.441630 44 H 4.149896 2.310158 6.143989 3.358791 2.072647 45 H 3.491400 3.838471 6.765822 2.722264 2.042161 46 H 4.205782 4.649471 5.472875 2.618296 5.172281 47 H 3.463370 4.388215 6.570839 3.938014 5.954073 48 H 4.608654 3.470422 4.877694 3.354516 5.254031 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432706 6.421982 0.000000 9 N 9.167887 11.250892 7.627893 0.000000 10 C 1.320751 1.357191 5.724959 9.937437 0.000000 11 C 2.201712 1.320922 5.658059 11.327540 2.085035 12 C 2.430045 3.599430 3.369505 10.037840 3.468639 13 C 3.295635 4.406515 2.967147 10.005783 4.286203 14 C 4.604418 5.890078 2.476140 10.045526 5.721691 15 C 5.732890 6.922342 3.169620 10.357283 6.774187 16 C 4.703132 6.422222 1.304069 8.888479 5.974161 17 C 6.016664 8.029656 2.305341 7.756307 7.332726 18 C 5.229316 7.356198 1.377481 6.858899 6.534017 19 C 8.234071 10.375682 6.482781 1.162331 9.088840 20 C 5.617021 7.854542 2.461083 5.390125 6.837874 21 C 6.532509 8.786145 3.730602 4.829831 7.710088 22 C 7.256523 9.507064 4.874955 3.508159 8.325498 23 C 7.178987 9.386473 5.085958 2.591288 8.153333 24 C 6.353579 8.517281 4.248165 3.509501 7.328875 25 C 5.520145 7.712384 2.867503 4.831652 6.629976 26 C 4.026903 4.366233 4.423737 11.341231 4.654995 27 C 4.401379 4.470752 5.181131 11.509712 4.777749 28 C 5.487576 5.048505 6.530433 12.823740 5.627086 29 C 6.179165 5.509488 7.204390 13.913099 6.302372 30 C 5.919168 5.420664 6.684939 13.783886 6.209299 31 C 4.911718 4.869180 5.359638 12.563992 5.435422 32 H 2.099964 2.150013 6.343737 9.637439 1.081812 33 H 3.230455 2.148390 6.153127 12.272729 3.145201 34 H 3.239207 5.016509 1.915226 8.159881 4.374940 35 H 5.082500 6.127470 3.320759 10.942018 6.139299 36 H 6.885772 8.919597 3.349169 7.712394 8.186270 37 H 6.903062 9.112971 4.071770 5.633644 8.106147 38 H 8.089240 10.321509 5.833800 3.489793 9.127134 39 H 6.612076 8.660233 4.888193 3.492684 7.465522 40 H 5.106286 7.190702 2.519936 5.646309 6.192215 41 H 4.190419 4.534427 4.924463 10.702248 4.578469 42 H 7.127004 6.235605 8.277836 14.915011 7.128095 43 H 6.715610 6.093728 7.445779 14.696240 6.979266 44 H 3.257740 3.958141 4.082528 10.968942 4.115929 45 H 2.515377 4.185040 2.759197 9.212358 3.745352 46 H 5.631215 6.950422 2.986334 9.629686 6.655985 47 H 6.631675 7.912924 3.468297 10.537649 7.735495 48 H 6.078911 6.931772 4.176433 11.319067 6.977639 11 12 13 14 15 11 C 0.000000 12 C 2.521872 0.000000 13 C 3.376536 1.552397 0.000000 14 C 4.787700 2.542295 1.564006 0.000000 15 C 5.880981 3.914509 2.559521 1.532902 0.000000 16 C 5.443590 2.965457 2.519293 1.503169 2.479273 17 C 7.205467 4.782401 4.812480 3.912269 4.669821 18 C 6.664828 4.379525 4.265428 3.667799 4.343455 19 C 10.365985 8.961033 8.922408 8.914775 9.256527 20 C 7.379213 5.359549 5.278037 4.930212 5.474256 21 C 8.372964 6.405207 6.524665 6.142688 6.763630 22 C 9.251416 7.484146 7.590649 7.340288 7.878858 23 C 9.248101 7.672091 7.623011 7.538120 7.927633 24 C 8.357961 6.825591 6.590673 6.593846 6.867445 25 C 7.380977 5.626817 5.335137 5.232166 5.557869 26 C 3.298508 2.514215 1.523577 2.534634 2.995325 27 C 3.715533 3.581480 2.532380 3.619858 3.661985 28 C 4.379186 4.721707 3.806811 4.767105 4.655392 29 C 4.687710 5.080768 4.350507 5.121815 5.094899 30 C 4.358260 4.392345 3.848281 4.420286 4.636206 31 C 3.667637 3.108356 2.562043 3.123455 3.614981 32 H 3.129842 4.455190 5.212034 6.625423 7.624778 33 H 1.081178 2.857386 3.579647 4.861532 5.901351 34 H 4.378955 2.657121 1.921960 2.475972 3.068860 35 H 4.904645 2.737497 2.167646 1.093602 2.154212 36 H 8.124721 5.740398 5.871778 4.948578 5.669381 37 H 8.619740 6.560856 6.817943 6.309398 7.041050 38 H 10.091723 8.347285 8.553605 8.271853 8.857515 39 H 8.603980 7.281094 6.931206 7.069757 7.210109 40 H 6.826479 5.136060 4.615948 4.606999 4.786435 41 H 4.003443 3.821818 2.723783 3.860113 3.813778 42 H 5.520008 6.128683 5.434352 6.172796 6.059306 43 H 5.007391 5.073218 4.697539 5.095314 5.349518 44 H 2.723471 1.091316 2.188170 2.813055 4.223483 45 H 3.300828 1.091452 2.176489 2.731043 4.174186 46 H 6.060764 4.218441 2.781335 2.167862 1.092443 47 H 6.834322 4.708121 3.511275 2.170683 1.092973 48 H 5.862038 4.237242 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735482 6.607681 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719646 3.026244 2.501491 3.716134 1.402242 22 C 5.975445 4.403587 3.772379 2.451178 2.423296 23 C 6.322856 5.203691 4.267626 1.428957 2.798839 24 C 5.540657 4.941975 3.762320 2.451604 2.423591 25 C 4.157489 3.762157 2.485095 3.717191 1.401621 26 C 3.860761 6.240900 5.750922 10.286365 6.758528 27 C 4.869057 7.231766 6.548129 10.520071 7.364669 28 C 6.123421 8.524277 7.900750 11.855020 8.744371 29 C 6.573607 8.983662 8.547366 12.904733 9.541987 30 C 5.868580 8.213063 7.959341 12.724443 9.089803 31 C 4.527046 6.851259 6.606910 11.483766 7.761481 32 H 6.758528 7.930710 7.043812 8.882574 7.136749 33 H 5.722539 7.619975 7.213244 11.281424 8.075561 34 H 2.430955 4.179087 3.163857 7.097584 3.775255 35 H 2.118737 4.261009 4.330079 9.797716 5.699552 36 H 3.489918 1.080586 2.214891 6.603708 2.938924 37 H 4.826189 2.738204 2.728272 4.581821 2.162382 38 H 6.863470 5.067057 4.646696 2.673227 3.406842 39 H 6.182875 5.881436 4.632027 2.674419 3.407154 40 H 3.778452 4.032859 2.685236 4.591847 2.151397 41 H 4.886261 7.128789 6.269240 9.755600 6.899046 42 H 7.638087 10.050613 9.624049 13.922550 10.612540 43 H 6.513910 8.773877 8.661449 13.618664 9.866637 44 H 3.379845 5.136008 5.003903 9.876007 6.124084 45 H 2.551911 3.918843 3.530734 8.121784 4.475406 46 H 2.763979 4.793452 4.183915 8.566041 5.079269 47 H 2.689683 4.480800 4.392782 9.428155 5.578143 48 H 3.434282 5.703981 5.399762 10.234441 6.521949 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426822 1.400862 0.000000 25 C 2.414528 2.788912 2.410298 1.385655 0.000000 26 C 8.032253 9.073201 9.026369 7.917267 6.706579 27 C 8.697559 9.605105 9.358695 8.136140 7.051326 28 C 10.080353 10.988216 10.717690 9.473452 8.413018 29 C 10.841529 11.849046 11.704909 10.515436 9.373684 30 C 10.323884 11.431274 11.449936 10.355107 9.124459 31 C 8.970086 10.101229 10.181091 9.138483 7.876132 32 H 7.917240 8.365091 8.089099 7.319491 6.812147 33 H 9.096739 10.059812 10.113530 9.206207 8.149339 34 H 5.106747 6.000215 5.844639 4.726413 3.533583 35 H 6.800755 8.070078 8.397957 7.541052 6.166345 36 H 2.928516 4.248983 5.272022 5.286250 4.290063 37 H 1.085087 2.132821 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158354 3.409018 3.873519 39 H 3.873716 3.409324 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394009 2.142933 1.084233 41 H 8.249607 9.042505 8.664810 7.390218 6.406712 42 H 11.918941 12.915467 12.742527 11.532536 10.412694 43 H 11.054218 12.213816 12.315568 11.266710 10.003446 44 H 7.090872 8.248163 8.557975 7.779321 6.543229 45 H 5.418974 6.518624 6.814165 6.092887 4.902397 46 H 6.434517 7.421075 7.300056 6.144443 4.914852 47 H 6.773546 7.929197 8.084594 7.121583 5.810545 48 H 7.826555 8.928639 8.928151 7.816276 6.534873 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395956 2.380279 2.723385 2.395500 1.384939 32 H 5.626321 5.611817 6.434443 7.199660 7.211726 33 H 3.139086 3.651114 4.059734 4.058434 3.593001 34 H 3.193686 3.609096 4.993778 5.875526 5.632160 35 H 2.761126 4.038796 4.995883 5.052050 4.099010 36 H 7.294960 8.307921 9.595262 10.023949 9.208584 37 H 8.336539 9.142954 10.512593 11.160009 10.517945 38 H 10.052535 10.629931 12.015190 12.846583 12.382715 39 H 8.139595 8.173566 9.456780 10.591364 10.572978 40 H 5.885283 6.113559 7.452924 8.462779 8.305578 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411440 3.870182 3.380227 2.164331 1.084429 44 H 2.738362 3.986808 4.924685 4.980568 4.046573 45 H 3.459715 4.486824 5.711446 6.134234 5.429871 46 H 3.321292 3.651946 4.734080 5.439958 5.222888 47 H 4.004646 4.723696 5.636630 5.958197 5.404403 48 H 2.663039 3.187348 3.924800 4.234173 3.847351 31 32 33 34 35 31 C 0.000000 32 H 6.474747 0.000000 33 H 3.096636 4.161173 0.000000 34 H 4.431781 5.006260 4.955047 0.000000 35 H 2.827930 7.117712 4.774113 3.479570 0.000000 36 H 7.848879 8.734542 8.544532 5.221371 5.204330 37 H 9.140947 8.379658 9.278471 5.636667 6.814508 38 H 11.036718 9.124272 10.903856 7.024777 8.939325 39 H 9.433587 7.367232 9.477073 5.013438 8.079078 40 H 7.116484 6.442449 7.555937 2.745151 5.623863 41 H 3.368759 5.269176 4.209892 3.169421 4.519594 42 H 3.389588 7.981383 4.825449 6.929591 6.059130 43 H 2.135596 8.002040 4.102808 6.553201 4.570974 44 H 2.802975 5.152988 2.684245 3.639717 2.561261 45 H 4.102920 4.594120 3.789914 2.552692 3.023435 46 H 4.246934 7.399139 6.235500 2.645294 3.062039 47 H 4.425973 8.583119 6.822664 3.878725 2.513590 48 H 3.064512 7.871969 5.722028 3.742022 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306232 0.000000 38 H 4.708673 2.457352 0.000000 39 H 6.300851 4.958543 4.304358 0.000000 40 H 4.762385 4.299319 4.957738 2.473261 0.000000 41 H 8.205808 8.805915 10.089079 7.325660 5.423838 42 H 11.086977 12.243189 13.918273 11.567062 9.481678 43 H 9.720081 11.164961 13.133961 11.536914 9.226424 44 H 6.026942 7.105326 9.057738 8.292715 6.097783 45 H 4.824251 5.524338 7.339434 6.662757 4.587143 46 H 5.804905 6.869976 8.446134 6.371981 4.036503 47 H 5.371494 6.958560 8.857936 7.541265 5.154896 48 H 6.700661 8.106387 9.918051 8.081853 5.697034 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953017 2.522812 0.000000 44 H 4.472758 5.980394 4.525141 0.000000 45 H 4.562842 7.193157 6.080592 1.772827 0.000000 46 H 3.490851 6.395498 6.058334 4.762407 4.401567 47 H 4.892011 6.872572 5.984578 4.908075 4.821359 48 H 3.550088 5.131425 4.545188 4.413758 4.734834 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305668 0.0724291 0.0656209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9869525700 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= -0.000023 -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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 553. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3250 380. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 553. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 1362 251. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 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 -0.000000017 -0.000000002 -0.000000010 2 9 0.000000192 0.000000700 0.000000399 3 9 0.000000101 0.000000861 0.000000181 4 8 0.000000032 0.000000126 -0.000000129 5 7 0.000000014 -0.000000003 0.000000525 6 7 0.000000319 -0.000000292 0.000000509 7 7 0.000000317 -0.000000067 0.000000837 8 7 -0.000000024 -0.000000138 -0.000000309 9 7 -0.000000398 -0.000001518 -0.000000760 10 6 0.000000277 -0.000000206 0.000000530 11 6 0.000000448 0.000000139 0.000000708 12 6 0.000000276 0.000000051 0.000000296 13 6 0.000000122 0.000000368 0.000000159 14 6 0.000000016 0.000000264 -0.000000060 15 6 -0.000000125 0.000000530 -0.000000247 16 6 -0.000000163 0.000000124 -0.000000209 17 6 -0.000000157 -0.000000200 -0.000000350 18 6 -0.000000293 -0.000000372 -0.000000041 19 6 -0.000000513 -0.000001224 -0.000000829 20 6 -0.000000213 -0.000000563 -0.000000379 21 6 -0.000000231 -0.000000806 -0.000000416 22 6 -0.000000124 -0.000001101 -0.000000560 23 6 -0.000000294 -0.000001087 -0.000000473 24 6 -0.000000340 -0.000000842 -0.000000493 25 6 -0.000000186 -0.000000627 -0.000000473 26 6 0.000000151 0.000000510 0.000000201 27 6 0.000000139 0.000000551 0.000000119 28 6 0.000000090 0.000000838 0.000000210 29 6 0.000000247 0.000000995 0.000000385 30 6 0.000000259 0.000000949 0.000000432 31 6 0.000000127 0.000000786 0.000000276 32 1 0.000000256 -0.000000441 0.000000638 33 1 0.000000343 0.000000344 0.000000767 34 1 -0.000000070 -0.000000067 0.000000011 35 1 0.000000054 0.000000489 0.000000062 36 1 -0.000000098 -0.000000393 -0.000000325 37 1 -0.000000173 -0.000000788 -0.000000344 38 1 -0.000000286 -0.000001209 -0.000000538 39 1 -0.000000352 -0.000000845 -0.000000639 40 1 -0.000000245 -0.000000423 -0.000000499 41 1 0.000000030 0.000000431 0.000000062 42 1 0.000000251 0.000001184 0.000000446 43 1 0.000000288 0.000001110 0.000000541 44 1 0.000000218 0.000000228 0.000000451 45 1 0.000000101 -0.000000060 0.000000345 46 1 -0.000000141 0.000000418 -0.000000382 47 1 -0.000000160 0.000000556 -0.000000399 48 1 -0.000000066 0.000000720 -0.000000227 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001518 RMS 0.000000481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000184 RMS 0.000000043 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= 9.09D-13 DEPred=-9.82D-12 R=-9.26D-02 Trust test=-9.26D-02 RLast= 6.71D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00208 0.00314 0.00342 0.00420 0.00693 Eigenvalues --- 0.00849 0.00956 0.01331 0.01483 0.01655 Eigenvalues --- 0.01805 0.01915 0.02037 0.02072 0.02078 Eigenvalues --- 0.02139 0.02150 0.02169 0.02184 0.02194 Eigenvalues --- 0.02203 0.02211 0.02219 0.02236 0.02242 Eigenvalues --- 0.02261 0.02269 0.02286 0.02295 0.02405 Eigenvalues --- 0.02449 0.02500 0.03199 0.04546 0.04780 Eigenvalues --- 0.04888 0.05064 0.05448 0.05546 0.05598 Eigenvalues --- 0.05845 0.05929 0.06537 0.06701 0.07449 Eigenvalues --- 0.07472 0.08510 0.08659 0.09840 0.12720 Eigenvalues --- 0.14921 0.15364 0.15819 0.15903 0.15961 Eigenvalues --- 0.15993 0.16001 0.16002 0.16010 0.16019 Eigenvalues --- 0.16028 0.16098 0.16137 0.16943 0.18126 Eigenvalues --- 0.19091 0.19489 0.20764 0.21668 0.22109 Eigenvalues --- 0.22191 0.22859 0.23070 0.23505 0.23795 Eigenvalues --- 0.24234 0.24562 0.24804 0.24900 0.25010 Eigenvalues --- 0.25114 0.25378 0.25755 0.26233 0.26706 Eigenvalues --- 0.27493 0.28591 0.29548 0.29970 0.30756 Eigenvalues --- 0.32719 0.33564 0.34462 0.34500 0.34552 Eigenvalues --- 0.34685 0.34731 0.34786 0.35066 0.35349 Eigenvalues --- 0.35419 0.35446 0.35482 0.35496 0.35556 Eigenvalues --- 0.35679 0.35915 0.35996 0.36440 0.37006 Eigenvalues --- 0.39749 0.40964 0.41539 0.42242 0.42531 Eigenvalues --- 0.42975 0.44035 0.45490 0.45689 0.46795 Eigenvalues --- 0.46915 0.46964 0.47452 0.47718 0.47839 Eigenvalues --- 0.48076 0.48761 0.49269 0.51544 0.51823 Eigenvalues --- 0.52971 0.54203 0.54352 0.56791 0.59576 Eigenvalues --- 0.62415 0.68012 1.26607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 260 259 258 257 256 255 254 253 252 251 RFO step: Lambda=-3.77166552D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08477190D-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 3.27903 0.00000 0.00000 0.00000 0.00000 3.27903 R2 3.23777 -0.00000 0.00000 -0.00000 -0.00000 3.23777 R3 2.55707 0.00000 0.00000 0.00000 0.00000 2.55707 R4 2.53667 -0.00000 0.00000 0.00000 0.00000 2.53667 R5 2.64916 0.00000 0.00000 -0.00000 -0.00000 2.64916 R6 1.84578 0.00000 0.00000 0.00000 0.00000 1.84578 R7 2.54818 0.00000 0.00000 0.00000 0.00000 2.54818 R8 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R9 2.72919 -0.00000 0.00000 -0.00000 -0.00000 2.72919 R10 2.49586 0.00000 0.00000 -0.00000 -0.00000 2.49586 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49618 -0.00000 0.00000 -0.00000 -0.00000 2.49618 R13 2.46433 0.00000 0.00000 -0.00000 -0.00000 2.46433 R14 2.60306 0.00000 0.00000 0.00000 0.00000 2.60306 R15 2.19649 0.00000 0.00000 -0.00000 -0.00000 2.19649 R16 2.04433 -0.00000 0.00000 -0.00000 -0.00000 2.04433 R17 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R18 2.93361 -0.00000 0.00000 -0.00000 -0.00000 2.93360 R19 2.06229 0.00000 0.00000 0.00000 0.00000 2.06229 R20 2.06255 0.00000 0.00000 0.00000 0.00000 2.06255 R21 2.95554 0.00000 0.00000 0.00000 0.00000 2.95554 R22 2.87914 0.00000 0.00000 0.00000 0.00000 2.87914 R23 2.89676 -0.00000 0.00000 -0.00000 -0.00000 2.89676 R24 2.84058 0.00000 0.00000 -0.00000 -0.00000 2.84058 R25 2.06661 0.00000 0.00000 -0.00000 -0.00000 2.06661 R26 2.06442 0.00000 0.00000 0.00000 0.00000 2.06442 R27 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59095 -0.00000 0.00000 -0.00000 -0.00000 2.59094 R30 2.04201 -0.00000 0.00000 -0.00000 -0.00000 2.04201 R31 2.77577 -0.00000 0.00000 -0.00000 -0.00000 2.77577 R32 2.70034 -0.00000 0.00000 -0.00000 -0.00000 2.70034 R33 2.64985 -0.00000 0.00000 -0.00000 -0.00000 2.64985 R34 2.64868 0.00000 0.00000 0.00000 0.00000 2.64868 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05052 -0.00000 0.00000 0.00000 0.00000 2.05052 R37 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64725 -0.00000 0.00000 0.00000 0.00000 2.64725 R40 2.61851 -0.00000 0.00000 -0.00000 -0.00000 2.61851 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 2.63625 0.00000 0.00000 -0.00000 -0.00000 2.63625 R44 2.63798 0.00000 0.00000 0.00000 0.00000 2.63798 R45 2.61936 -0.00000 0.00000 0.00000 0.00000 2.61936 R46 2.04628 0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61876 -0.00000 0.00000 -0.00000 -0.00000 2.61876 R48 2.62818 -0.00000 0.00000 0.00000 0.00000 2.62818 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61715 -0.00000 0.00000 -0.00000 -0.00000 2.61715 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56465 0.00000 0.00000 0.00000 0.00000 1.56465 A2 1.85758 -0.00000 0.00000 0.00000 0.00000 1.85758 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.11036 0.00000 0.00000 0.00000 0.00000 2.11036 A5 2.25826 -0.00000 0.00000 -0.00000 -0.00000 2.25826 A6 1.78747 -0.00000 0.00000 -0.00000 -0.00000 1.78747 A7 1.78454 0.00000 0.00000 -0.00000 -0.00000 1.78454 A8 1.96018 -0.00000 0.00000 -0.00000 -0.00000 1.96018 A9 2.01053 0.00000 0.00000 0.00000 0.00000 2.01053 A10 2.12142 -0.00000 0.00000 -0.00000 -0.00000 2.12142 A11 2.15121 -0.00000 0.00000 -0.00000 -0.00000 2.15121 A12 1.92827 0.00000 0.00000 0.00000 0.00000 1.92827 A13 2.14580 -0.00000 0.00000 -0.00000 -0.00000 2.14580 A14 2.20906 -0.00000 0.00000 -0.00000 -0.00000 2.20906 A15 1.96613 0.00000 0.00000 0.00000 0.00000 1.96613 A16 1.90001 -0.00000 0.00000 -0.00000 -0.00000 1.90001 A17 1.85811 -0.00000 0.00000 0.00000 0.00000 1.85811 A18 1.92877 -0.00000 0.00000 -0.00000 -0.00000 1.92877 A19 1.91261 -0.00000 0.00000 0.00000 0.00000 1.91261 A20 1.89580 0.00000 0.00000 -0.00000 -0.00000 1.89580 A21 1.91772 0.00000 0.00000 0.00000 0.00000 1.91772 A22 1.92664 0.00000 0.00000 -0.00000 -0.00000 1.92664 A23 1.87161 -0.00000 0.00000 -0.00000 -0.00000 1.87161 A24 1.90814 -0.00000 0.00000 -0.00000 -0.00000 1.90814 A25 1.91361 0.00000 0.00000 -0.00000 -0.00000 1.91361 A26 1.92589 0.00000 0.00000 0.00000 0.00000 1.92589 A27 1.94557 0.00000 0.00000 -0.00000 -0.00000 1.94557 A28 1.92735 -0.00000 0.00000 -0.00000 -0.00000 1.92735 A29 1.88481 -0.00000 0.00000 -0.00000 -0.00000 1.88481 A30 1.91094 0.00000 0.00000 0.00000 0.00000 1.91094 A31 1.90346 -0.00000 0.00000 0.00000 0.00000 1.90346 A32 1.89059 -0.00000 0.00000 0.00000 0.00000 1.89059 A33 1.92333 -0.00000 0.00000 -0.00000 -0.00000 1.92333 A34 1.92668 0.00000 0.00000 0.00000 0.00000 1.92668 A35 1.93064 -0.00000 0.00000 -0.00000 -0.00000 1.93064 A36 1.89681 0.00000 0.00000 0.00000 0.00000 1.89681 A37 1.89567 0.00000 0.00000 -0.00000 -0.00000 1.89567 A38 1.88984 -0.00000 0.00000 0.00000 0.00000 1.88984 A39 1.98237 -0.00000 0.00000 -0.00000 -0.00000 1.98237 A40 2.14282 0.00000 0.00000 0.00000 0.00000 2.14282 A41 2.15772 -0.00000 0.00000 -0.00000 -0.00000 2.15772 A42 1.92753 0.00000 0.00000 0.00000 0.00000 1.92753 A43 2.10674 0.00000 0.00000 0.00000 0.00000 2.10675 A44 2.24865 -0.00000 0.00000 -0.00000 -0.00000 2.24865 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08828 -0.00000 0.00000 -0.00000 -0.00000 2.08828 A47 2.20485 0.00000 0.00000 0.00000 0.00000 2.20485 A48 2.11523 0.00000 0.00000 -0.00000 -0.00000 2.11523 A49 2.09293 0.00000 0.00000 -0.00000 -0.00000 2.09293 A50 2.07503 -0.00000 0.00000 0.00000 0.00000 2.07503 A51 2.10856 -0.00000 0.00000 -0.00000 -0.00000 2.10856 A52 2.09844 -0.00000 0.00000 -0.00000 -0.00000 2.09844 A53 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A54 2.09029 0.00000 0.00000 -0.00000 -0.00000 2.09029 A55 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A56 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A57 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A58 2.09562 -0.00000 0.00000 -0.00000 -0.00000 2.09562 A59 2.09378 0.00000 0.00000 0.00000 0.00000 2.09378 A60 2.09023 0.00000 0.00000 0.00000 0.00000 2.09023 A61 2.09301 -0.00000 0.00000 -0.00000 -0.00000 2.09301 A62 2.09994 -0.00000 0.00000 0.00000 0.00000 2.09994 A63 2.10844 -0.00000 0.00000 -0.00000 -0.00000 2.10844 A64 2.08255 0.00000 0.00000 -0.00000 -0.00000 2.08255 A65 2.09216 0.00000 0.00000 0.00000 0.00000 2.09216 A66 2.09985 -0.00000 0.00000 -0.00000 -0.00000 2.09985 A67 2.14042 0.00000 0.00000 0.00000 0.00000 2.14042 A68 2.04281 -0.00000 0.00000 -0.00000 -0.00000 2.04281 A69 2.09460 -0.00000 0.00000 -0.00000 -0.00000 2.09460 A70 2.08652 -0.00000 0.00000 -0.00000 -0.00000 2.08652 A71 2.10207 0.00000 0.00000 0.00000 0.00000 2.10207 A72 2.07032 -0.00000 0.00000 -0.00000 -0.00000 2.07032 A73 2.07626 -0.00000 0.00000 -0.00000 -0.00000 2.07625 A74 2.13661 0.00000 0.00000 0.00000 0.00000 2.13661 A75 2.06268 0.00000 0.00000 -0.00000 -0.00000 2.06268 A76 2.10028 -0.00000 0.00000 -0.00000 -0.00000 2.10028 A77 2.12022 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0.00000 0.00000 0.00106 D121 3.13842 -0.00000 0.00000 -0.00000 -0.00000 3.13842 D122 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D123 -0.00389 0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14058 0.00000 0.00000 0.00000 0.00000 3.14058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000139 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.347252D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963928 7.975236 6.692536 2 9 0 -2.001263 10.812188 2.800645 3 9 0 2.380801 9.369826 -0.041603 4 8 0 1.081696 8.427953 4.472777 5 7 0 1.113053 11.199952 5.092894 6 7 0 2.115475 10.927999 5.952822 7 7 0 2.702473 12.609307 4.559584 8 7 0 -0.488442 7.381180 6.490043 9 7 0 3.763518 4.213863 11.973989 10 6 0 3.041945 11.797877 5.593174 11 6 0 1.480409 12.199226 4.271095 12 6 0 -0.110832 10.433493 5.113691 13 6 0 -0.055746 9.193706 4.181044 14 6 0 -1.351869 8.340586 4.376918 15 6 0 -1.362343 7.116070 3.454835 16 6 0 -1.474214 7.892834 5.806626 17 6 0 -2.183559 7.277741 8.049043 18 6 0 -0.863940 7.032996 7.768802 19 6 0 2.979738 4.694530 11.262890 20 6 0 0.123598 6.439554 8.679946 21 6 0 -0.114754 6.363690 10.059698 22 6 0 0.815711 5.790201 10.909673 23 6 0 2.015251 5.284742 10.389201 24 6 0 2.268857 5.362391 9.013675 25 6 0 1.328745 5.935222 8.172194 26 6 0 0.065417 9.648017 2.731834 27 6 0 1.181933 9.294134 1.974007 28 6 0 1.294474 9.726231 0.661792 29 6 0 0.328225 10.510809 0.052519 30 6 0 -0.790359 10.871022 0.796340 31 6 0 -0.900855 10.438655 2.107410 32 1 0 3.995471 11.851804 6.101305 33 1 0 0.834165 12.593248 3.499043 34 1 0 0.907118 7.988416 5.327387 35 1 0 -2.211776 8.973374 4.140048 36 1 0 -2.733600 7.070149 8.955700 37 1 0 -1.028441 6.771529 10.479527 38 1 0 0.624314 5.738346 11.976029 39 1 0 3.197522 4.971547 8.611788 40 1 0 1.519872 5.989422 7.106317 41 1 0 1.956959 8.682337 2.418515 42 1 0 0.450744 10.829938 -0.976319 43 1 0 -1.578961 11.482783 0.372262 44 1 0 -0.940228 11.085488 4.834447 45 1 0 -0.254949 10.108832 6.145725 46 1 0 -0.479312 6.499201 3.636939 47 1 0 -2.254891 6.511459 3.634818 48 1 0 -1.362581 7.423908 2.406340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911400 0.000000 3 F 8.709744 5.418604 0.000000 4 O 4.636740 4.240901 4.791078 0.000000 5 N 5.438697 3.886352 5.596392 2.840688 0.000000 6 N 5.921682 5.186248 6.199309 3.083741 1.348438 7 N 7.624448 5.333726 5.636367 4.485329 2.190196 8 N 2.553808 5.260429 7.406057 2.762323 4.370335 9 N 9.343458 12.685459 13.148016 9.012153 10.157750 10 C 7.203589 5.848397 6.171163 4.056385 2.080486 11 C 6.592238 4.025933 5.235988 3.797651 1.344936 12 C 4.083618 3.011199 5.823803 2.419728 1.444225 13 C 4.031102 2.882711 4.878374 1.401878 2.494510 14 C 2.845049 3.002527 5.874988 2.437019 3.842451 15 C 3.712944 3.807556 5.596037 2.954754 5.048655 16 C 1.735187 4.223309 7.158522 2.932265 4.259154 17 C 1.713355 6.330184 9.522014 4.977404 5.915251 18 C 2.540889 6.344950 8.774482 4.073718 5.332214 19 C 8.184029 11.569171 12.247804 7.977885 9.158269 20 C 3.980067 7.628968 9.473483 4.750995 6.042132 21 C 4.696025 8.720201 10.830555 6.075060 7.040318 22 C 6.069950 9.945453 11.627281 6.961473 7.949134 23 C 6.759905 10.211329 11.208176 6.764271 7.990903 24 C 6.292590 9.302471 9.903036 5.605959 7.126396 25 C 4.977758 7.982937 8.964919 4.467708 6.102949 26 C 5.259495 2.373014 3.623582 2.356324 3.013411 27 C 6.418113 3.622230 2.346423 2.646539 3.655727 28 C 7.587480 4.076257 1.342347 4.031676 4.673267 29 C 7.833086 3.615181 2.350270 4.944157 5.147450 30 C 6.919185 2.342432 3.607214 4.794723 4.710790 31 C 5.598936 1.353145 4.065700 3.683530 3.680830 32 H 7.988152 6.923581 6.819288 4.781731 3.122521 33 H 6.778638 3.420466 5.031770 4.284753 2.135278 34 H 4.104729 4.776693 5.736383 0.976743 3.226664 35 H 2.842043 2.284635 6.223756 3.354869 4.113399 36 H 2.448294 7.240434 10.601748 6.041250 6.839099 37 H 4.419991 8.731469 11.360822 6.578561 7.294707 38 H 6.767160 10.808572 12.676608 7.983857 8.800316 39 H 7.118226 9.742168 9.741307 5.792656 7.451218 40 H 4.921294 7.361812 7.953684 3.615793 5.600803 41 H 6.556095 4.511077 2.589298 2.247397 3.768668 42 H 8.866829 4.503122 2.594367 5.988346 6.116446 43 H 7.359815 2.554423 4.507282 5.764140 5.441626 44 H 4.149882 2.310160 6.143988 3.358791 2.072646 45 H 3.491390 3.838474 6.765821 2.722265 2.042162 46 H 4.205790 4.649471 5.472879 2.618292 5.172281 47 H 3.463382 4.388217 6.570843 3.938012 5.954074 48 H 4.608660 3.470423 4.877698 3.354513 5.254031 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432710 6.421988 0.000000 9 N 9.167886 11.250898 7.627892 0.000000 10 C 1.320751 1.357191 5.724965 9.937442 0.000000 11 C 2.201712 1.320921 5.658063 11.327542 2.085035 12 C 2.430046 3.599429 3.369503 10.037833 3.468639 13 C 3.295629 4.406518 2.967146 10.005779 4.286200 14 C 4.604417 5.890080 2.476140 10.045523 5.721691 15 C 5.732884 6.922345 3.169618 10.357280 6.774184 16 C 4.703134 6.422223 1.304069 8.888478 5.974163 17 C 6.016661 8.029647 2.305341 7.756306 7.332722 18 C 5.229316 7.356197 1.377481 6.858898 6.534018 19 C 8.234070 10.375688 6.482780 1.162331 9.088845 20 C 5.617020 7.854543 2.461083 5.390124 6.837876 21 C 6.532478 8.786111 3.730598 4.829831 7.710057 22 C 7.256495 9.507035 4.874952 3.508159 8.325470 23 C 7.178987 9.386478 5.085957 2.591288 8.153337 24 C 6.353609 8.517321 4.248167 3.509500 7.328914 25 C 5.520178 7.712424 2.867506 4.831651 6.630017 26 C 4.026891 4.366232 4.423737 11.341226 4.654985 27 C 4.401361 4.470752 5.181132 11.509708 4.777734 28 C 5.487557 5.048502 6.530434 12.823735 5.627068 29 C 6.179149 5.509481 7.204390 13.913095 6.302355 30 C 5.919157 5.420656 6.684939 13.783882 6.209286 31 C 4.911710 4.869175 5.359637 12.563988 5.435412 32 H 2.099964 2.150013 6.343743 9.637447 1.081812 33 H 3.230455 2.148390 6.153131 12.272730 3.145201 34 H 3.239204 5.016519 1.915227 8.159877 4.374943 35 H 5.082500 6.127468 3.320759 10.942016 6.139298 36 H 6.885769 8.919585 3.349169 7.712392 8.186264 37 H 6.903008 9.112909 4.071763 5.633645 8.106089 38 H 8.089196 10.321459 5.833796 3.489793 9.127086 39 H 6.612128 8.660301 4.888196 3.492683 7.465589 40 H 5.106352 7.190777 2.519942 5.646308 6.192290 41 H 4.190399 4.534430 4.924464 10.702243 4.578454 42 H 7.126987 6.235597 8.277836 14.915006 7.128076 43 H 6.715600 6.093718 7.445779 14.696236 6.979253 44 H 3.257743 3.958137 4.082524 10.968935 4.115929 45 H 2.515383 4.185040 2.759195 9.212351 3.745357 46 H 5.631206 6.950427 2.986331 9.629683 6.655981 47 H 6.631671 7.912927 3.468295 10.537646 7.735493 48 H 6.078903 6.931774 4.176431 11.319063 6.977634 11 12 13 14 15 11 C 0.000000 12 C 2.521871 0.000000 13 C 3.376542 1.552397 0.000000 14 C 4.787703 2.542295 1.564006 0.000000 15 C 5.880986 3.914509 2.559521 1.532902 0.000000 16 C 5.443590 2.965454 2.519293 1.503169 2.479274 17 C 7.205454 4.782390 4.812476 3.912269 4.669826 18 C 6.664823 4.379517 4.265425 3.667798 4.343457 19 C 10.365986 8.961026 8.922404 8.914773 9.256525 20 C 7.379210 5.359542 5.278034 4.930211 5.474256 21 C 8.372930 6.405177 6.524649 6.142683 6.763635 22 C 9.251386 7.484120 7.590634 7.340284 7.878862 23 C 9.248101 7.672084 7.623007 7.538119 7.927631 24 C 8.357993 6.825605 6.590681 6.593848 6.867438 25 C 7.381011 5.626834 5.335148 5.232168 5.557861 26 C 3.298514 2.514215 1.523577 2.534635 2.995327 27 C 3.715543 3.581479 2.532379 3.619860 3.661988 28 C 4.379194 4.721706 3.806811 4.767106 4.655396 29 C 4.687713 5.080768 4.350507 5.121817 5.094902 30 C 4.358260 4.392346 3.848281 4.420287 4.636209 31 C 3.667637 3.108357 2.562043 3.123455 3.614983 32 H 3.129842 4.455190 5.212029 6.625422 7.624772 33 H 1.081178 2.857384 3.579658 4.861536 5.901363 34 H 4.378966 2.657121 1.921961 2.475972 3.068858 35 H 4.904643 2.737497 2.167647 1.093602 2.154213 36 H 8.124705 5.740386 5.871774 4.948579 5.669389 37 H 8.619679 6.560807 6.817915 6.309389 7.041058 38 H 10.091675 8.347247 8.553583 8.271847 8.857521 39 H 8.604036 7.281123 6.931224 7.069761 7.210098 40 H 6.826544 5.136100 4.615975 4.607004 4.786420 41 H 4.003456 3.821816 2.723782 3.860114 3.813780 42 H 5.520010 6.128683 5.434352 6.172798 6.059309 43 H 5.007387 5.073219 4.697540 5.095315 5.349520 44 H 2.723465 1.091316 2.188169 2.813053 4.223481 45 H 3.300826 1.091453 2.176489 2.731045 4.174187 46 H 6.060771 4.218439 2.781334 2.167862 1.092443 47 H 6.834326 4.708121 3.511275 2.170684 1.092973 48 H 5.862045 4.237242 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735481 6.607680 5.696572 0.000000 20 C 3.594579 2.534476 1.468873 4.227794 0.000000 21 C 4.719643 3.026248 2.501490 3.716134 1.402242 22 C 5.975443 4.403590 3.772378 2.451177 2.423296 23 C 6.322856 5.203690 4.267625 1.428957 2.798838 24 C 5.540658 4.941972 3.762319 2.451603 2.423591 25 C 4.157491 3.762153 2.485095 3.717190 1.401621 26 C 3.860761 6.240898 5.750920 10.286361 6.758525 27 C 4.869058 7.231765 6.548128 10.520067 7.364667 28 C 6.123422 8.524276 7.900750 11.855017 8.744369 29 C 6.573608 8.983662 8.547366 12.904730 9.541985 30 C 5.868580 8.213061 7.959340 12.724440 9.089801 31 C 4.527046 6.851256 6.606908 11.483762 7.761478 32 H 6.758531 7.930709 7.043816 8.882582 7.136754 33 H 5.722538 7.619958 7.213238 11.281425 8.075556 34 H 2.430956 4.179085 3.163855 7.097580 3.775252 35 H 2.118737 4.261010 4.330079 9.797714 5.699552 36 H 3.489918 1.080586 2.214890 6.603705 2.938923 37 H 4.826183 2.738211 2.728270 4.581821 2.162382 38 H 6.863467 5.067061 4.646696 2.673227 3.406842 39 H 6.182877 5.881432 4.632026 2.674418 3.407154 40 H 3.778455 4.032853 2.685236 4.591847 2.151397 41 H 4.886263 7.128788 6.269240 9.755596 6.899044 42 H 7.638088 10.050613 9.624048 13.922546 10.612538 43 H 6.513909 8.773874 8.661447 13.618660 9.866635 44 H 3.379839 5.135993 5.003893 9.875999 6.124075 45 H 2.551910 3.918830 3.530725 8.121776 4.475397 46 H 2.763980 4.793458 4.183917 8.566038 5.079270 47 H 2.689684 4.480810 4.392786 9.428153 5.578145 48 H 3.434282 5.703987 5.399764 10.234438 6.521949 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426822 1.400862 0.000000 25 C 2.414528 2.788912 2.410298 1.385654 0.000000 26 C 8.032238 9.073188 9.026366 7.917276 6.706590 27 C 8.697545 9.605092 9.358692 8.136150 7.051337 28 C 10.080339 10.988203 10.717687 9.473462 8.413029 29 C 10.841515 11.849032 11.704906 10.515445 9.373694 30 C 10.323869 11.431260 11.449932 10.355116 9.124469 31 C 8.970071 10.101216 10.181088 9.138492 7.876142 32 H 7.917211 8.365065 8.089106 7.319535 6.812192 33 H 9.096704 10.059782 10.113530 9.206237 8.149371 34 H 5.106733 6.000202 5.844636 4.726422 3.533595 35 H 6.800750 8.070074 8.397956 7.541055 6.166348 36 H 2.928523 4.248987 5.272020 5.286244 4.290056 37 H 1.085087 2.132822 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158353 3.409018 3.873519 39 H 3.873716 3.409324 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394010 2.142933 1.084233 41 H 8.249594 9.042492 8.664807 7.390227 6.406724 42 H 11.918927 12.915454 12.742524 11.532545 10.412704 43 H 11.054204 12.213802 12.315565 11.266717 10.003455 44 H 7.090841 8.248136 8.557967 7.779332 6.543242 45 H 5.418941 6.518595 6.814157 6.092900 4.902415 46 H 6.434524 7.421080 7.300054 6.144433 4.914842 47 H 6.773559 7.929207 8.084592 7.121570 5.810531 48 H 7.826558 8.928641 8.928149 7.816270 6.534867 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395957 2.380279 2.723385 2.395500 1.384939 32 H 5.626308 5.611796 6.434418 7.199636 7.211709 33 H 3.139103 3.651141 4.059761 4.058455 3.593013 34 H 3.193686 3.609097 4.993778 5.875527 5.632161 35 H 2.761126 4.038796 4.995883 5.052049 4.099010 36 H 7.294957 8.307920 9.595262 10.023948 9.208582 37 H 8.336514 9.142930 10.512570 11.159985 10.517920 38 H 10.052514 10.629911 12.015170 12.846562 12.382694 39 H 8.139614 8.173585 9.456799 10.591382 10.572995 40 H 5.885308 6.113585 7.452948 8.462802 8.305600 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411441 3.870182 3.380227 2.164331 1.084430 44 H 2.738362 3.986807 4.924685 4.980568 4.046574 45 H 3.459716 4.486824 5.711445 6.134234 5.429872 46 H 3.321293 3.651948 4.734083 5.439962 5.222890 47 H 4.004648 4.723699 5.636634 5.958201 5.404406 48 H 2.663040 3.187351 3.924804 4.234177 3.847355 31 32 33 34 35 31 C 0.000000 32 H 6.474735 0.000000 33 H 3.096645 4.161173 0.000000 34 H 4.431782 5.006261 4.955062 0.000000 35 H 2.827929 7.117711 4.774110 3.479571 0.000000 36 H 7.848877 8.734541 8.544511 5.221369 5.204331 37 H 9.140921 8.379602 9.278409 5.636644 6.814499 38 H 11.036698 9.124224 10.903807 7.024759 8.939318 39 H 9.433605 7.367305 9.477127 5.013456 8.079083 40 H 7.116506 6.442528 7.555999 2.745184 5.623870 41 H 3.368759 5.269154 4.209920 3.169421 4.519594 42 H 3.389588 7.981357 4.825468 6.929591 6.059130 43 H 2.135596 8.002025 4.102812 6.553202 4.570974 44 H 2.802976 5.152989 2.684234 3.639716 2.561259 45 H 4.102922 4.594126 3.789909 2.552692 3.023438 46 H 4.246935 7.399131 6.235515 2.645291 3.062039 47 H 4.425975 8.583116 6.822672 3.878723 2.513591 48 H 3.064515 7.871960 5.722042 3.742021 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306250 0.000000 38 H 4.708681 2.457353 0.000000 39 H 6.300842 4.958543 4.304358 0.000000 40 H 4.762375 4.299319 4.957738 2.473262 0.000000 41 H 8.205808 8.805892 10.089059 7.325680 5.423866 42 H 11.086977 12.243165 13.918253 11.567080 9.481700 43 H 9.720079 11.164936 13.133940 11.536931 9.226444 44 H 6.026927 7.105277 9.057699 8.292741 6.097817 45 H 4.824237 5.524285 7.339394 6.662786 4.587184 46 H 5.804913 6.869987 8.446142 6.371967 4.036483 47 H 5.371506 6.958582 8.857953 7.541245 5.154868 48 H 6.700668 8.106392 9.918055 8.081844 5.697022 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953017 2.522813 0.000000 44 H 4.472757 5.980394 4.525143 0.000000 45 H 4.562841 7.193157 6.080594 1.772827 0.000000 46 H 3.490854 6.395502 6.058336 4.762404 4.401565 47 H 4.892013 6.872577 5.984581 4.908074 4.821360 48 H 3.550091 5.131430 4.545191 4.413757 4.734835 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305668 0.0724291 0.0656209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9871636852 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2040. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 1351 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2040. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 3506 3358. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 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 -0.000000070 0.000000125 -0.000000280 2 9 0.000000250 0.000000688 0.000000421 3 9 0.000000125 0.000000836 0.000000167 4 8 -0.000000022 0.000000136 0.000000112 5 7 0.000000527 0.000000019 0.000000461 6 7 0.000000040 -0.000000192 0.000000399 7 7 0.000000401 0.000000009 0.000000708 8 7 -0.000000171 -0.000000119 -0.000000099 9 7 -0.000000409 -0.000001518 -0.000000760 10 6 0.000000298 -0.000000315 0.000000756 11 6 0.000000173 0.000000094 0.000000683 12 6 0.000000013 0.000000174 0.000000419 13 6 0.000000004 0.000000152 0.000000064 14 6 -0.000000030 0.000000435 -0.000000037 15 6 -0.000000076 0.000000505 -0.000000308 16 6 -0.000000007 0.000000076 -0.000000043 17 6 -0.000000091 -0.000000351 -0.000000120 18 6 0.000000021 -0.000000263 -0.000000576 19 6 -0.000000357 -0.000001313 -0.000000661 20 6 -0.000000189 -0.000000605 -0.000000411 21 6 -0.000000215 -0.000000829 -0.000000347 22 6 -0.000000389 -0.000001028 -0.000000466 23 6 -0.000000263 -0.000001078 -0.000000678 24 6 -0.000000258 -0.000000823 -0.000000577 25 6 -0.000000288 -0.000000561 -0.000000484 26 6 0.000000070 0.000000552 0.000000221 27 6 0.000000043 0.000000608 0.000000180 28 6 0.000000205 0.000000776 0.000000256 29 6 0.000000170 0.000001023 0.000000355 30 6 0.000000214 0.000000986 0.000000416 31 6 0.000000254 0.000000666 0.000000434 32 1 0.000000313 -0.000000426 0.000000656 33 1 0.000000396 0.000000290 0.000000760 34 1 -0.000000024 0.000000004 -0.000000194 35 1 0.000000039 0.000000432 0.000000067 36 1 -0.000000213 -0.000000379 -0.000000267 37 1 -0.000000210 -0.000000842 -0.000000335 38 1 -0.000000304 -0.000001256 -0.000000507 39 1 -0.000000324 -0.000000813 -0.000000655 40 1 -0.000000220 -0.000000393 -0.000000431 41 1 0.000000046 0.000000420 0.000000016 42 1 0.000000242 0.000001192 0.000000414 43 1 0.000000301 0.000001111 0.000000529 44 1 0.000000228 0.000000224 0.000000495 45 1 0.000000177 -0.000000110 0.000000225 46 1 -0.000000183 0.000000398 -0.000000385 47 1 -0.000000158 0.000000571 -0.000000388 48 1 -0.000000076 0.000000711 -0.000000205 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001518 RMS 0.000000482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000158 RMS 0.000000044 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= -7.73D-12 DEPred=-1.35D-11 R= 5.74D-01 Trust test= 5.74D-01 RLast= 7.84D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00208 0.00314 0.00342 0.00420 0.00693 Eigenvalues --- 0.00849 0.00956 0.01331 0.01483 0.01655 Eigenvalues --- 0.01805 0.01915 0.02037 0.02072 0.02078 Eigenvalues --- 0.02139 0.02150 0.02169 0.02184 0.02194 Eigenvalues --- 0.02203 0.02211 0.02219 0.02236 0.02242 Eigenvalues --- 0.02261 0.02269 0.02286 0.02295 0.02405 Eigenvalues --- 0.02449 0.02500 0.03199 0.04546 0.04780 Eigenvalues --- 0.04888 0.05064 0.05448 0.05546 0.05598 Eigenvalues --- 0.05845 0.05929 0.06537 0.06701 0.07449 Eigenvalues --- 0.07472 0.08510 0.08659 0.09840 0.12720 Eigenvalues --- 0.14921 0.15364 0.15819 0.15903 0.15961 Eigenvalues --- 0.15993 0.16001 0.16002 0.16010 0.16019 Eigenvalues --- 0.16028 0.16098 0.16137 0.16943 0.18126 Eigenvalues --- 0.19091 0.19489 0.20764 0.21668 0.22109 Eigenvalues --- 0.22191 0.22859 0.23070 0.23505 0.23795 Eigenvalues --- 0.24234 0.24562 0.24804 0.24900 0.25010 Eigenvalues --- 0.25114 0.25378 0.25755 0.26233 0.26706 Eigenvalues --- 0.27493 0.28591 0.29548 0.29970 0.30756 Eigenvalues --- 0.32719 0.33564 0.34462 0.34500 0.34552 Eigenvalues --- 0.34685 0.34731 0.34786 0.35066 0.35349 Eigenvalues --- 0.35419 0.35446 0.35482 0.35496 0.35556 Eigenvalues --- 0.35679 0.35915 0.35996 0.36440 0.37006 Eigenvalues --- 0.39749 0.40964 0.41539 0.42242 0.42531 Eigenvalues --- 0.42975 0.44035 0.45490 0.45689 0.46795 Eigenvalues --- 0.46915 0.46964 0.47452 0.47718 0.47839 Eigenvalues --- 0.48076 0.48761 0.49269 0.51544 0.51823 Eigenvalues --- 0.52971 0.54203 0.54352 0.56791 0.59576 Eigenvalues --- 0.62415 0.68012 1.26607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 261 260 259 258 257 256 255 254 253 252 RFO step: Lambda=-3.72909610D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08477195D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002356 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 -0.00000 0.00000 -0.00000 -0.00000 3.27903 R2 3.23777 0.00000 0.00000 0.00000 0.00000 3.23777 R3 2.55707 -0.00000 0.00000 -0.00000 -0.00000 2.55707 R4 2.53667 0.00000 0.00000 -0.00000 -0.00000 2.53667 R5 2.64916 -0.00000 0.00000 0.00000 0.00000 2.64916 R6 1.84578 -0.00000 0.00000 -0.00000 -0.00000 1.84578 R7 2.54818 -0.00000 0.00000 -0.00000 -0.00000 2.54818 R8 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R9 2.72919 0.00000 0.00000 0.00000 0.00000 2.72919 R10 2.49586 -0.00000 0.00000 0.00000 0.00000 2.49586 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49618 0.00000 0.00000 0.00000 0.00000 2.49618 R13 2.46433 -0.00000 0.00000 0.00000 0.00000 2.46433 R14 2.60306 -0.00000 0.00000 -0.00000 -0.00000 2.60306 R15 2.19649 0.00000 0.00000 0.00000 0.00000 2.19649 R16 2.04433 0.00000 0.00000 0.00000 0.00000 2.04433 R17 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R18 2.93360 0.00000 0.00000 0.00000 0.00000 2.93361 R19 2.06229 -0.00000 0.00000 -0.00000 -0.00000 2.06229 R20 2.06255 -0.00000 0.00000 -0.00000 -0.00000 2.06255 R21 2.95554 -0.00000 0.00000 -0.00000 -0.00000 2.95554 R22 2.87914 -0.00000 0.00000 -0.00000 -0.00000 2.87914 R23 2.89676 0.00000 0.00000 0.00000 0.00000 2.89676 R24 2.84058 -0.00000 0.00000 0.00000 0.00000 2.84058 R25 2.06661 -0.00000 0.00000 0.00000 0.00000 2.06661 R26 2.06442 -0.00000 0.00000 -0.00000 -0.00000 2.06442 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06500 -0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59094 0.00000 0.00000 0.00000 0.00000 2.59095 R30 2.04201 0.00000 0.00000 0.00000 0.00000 2.04201 R31 2.77577 0.00000 0.00000 0.00000 0.00000 2.77577 R32 2.70034 0.00000 0.00000 -0.00000 -0.00000 2.70034 R33 2.64985 0.00000 0.00000 0.00000 0.00000 2.64985 R34 2.64868 -0.00000 0.00000 -0.00000 -0.00000 2.64868 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05052 0.00000 0.00000 -0.00000 -0.00000 2.05052 R37 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64725 0.00000 0.00000 -0.00000 -0.00000 2.64725 R40 2.61851 0.00000 0.00000 0.00000 0.00000 2.61851 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 2.63625 -0.00000 0.00000 0.00000 0.00000 2.63625 R44 2.63798 -0.00000 0.00000 -0.00000 -0.00000 2.63798 R45 2.61936 0.00000 0.00000 -0.00000 -0.00000 2.61936 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61876 0.00000 0.00000 0.00000 0.00000 2.61876 R48 2.62818 0.00000 0.00000 -0.00000 -0.00000 2.62818 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61715 0.00000 0.00000 0.00000 0.00000 2.61715 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56465 -0.00000 0.00000 -0.00000 -0.00000 1.56465 A2 1.85758 0.00000 0.00000 -0.00000 -0.00000 1.85758 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.11036 -0.00000 0.00000 -0.00000 -0.00000 2.11036 A5 2.25826 0.00000 0.00000 0.00000 0.00000 2.25826 A6 1.78747 0.00000 0.00000 0.00000 0.00000 1.78747 A7 1.78454 -0.00000 0.00000 0.00000 0.00000 1.78454 A8 1.96018 -0.00000 0.00000 0.00000 0.00000 1.96018 A9 2.01053 -0.00000 0.00000 -0.00000 -0.00000 2.01053 A10 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A11 2.15121 0.00000 0.00000 0.00000 0.00000 2.15121 A12 1.92827 -0.00000 0.00000 -0.00000 -0.00000 1.92827 A13 2.14580 0.00000 0.00000 0.00000 0.00000 2.14580 A14 2.20906 0.00000 0.00000 0.00000 0.00000 2.20906 A15 1.96613 -0.00000 0.00000 -0.00000 -0.00000 1.96613 A16 1.90001 0.00000 0.00000 0.00000 0.00000 1.90001 A17 1.85811 0.00000 0.00000 -0.00000 -0.00000 1.85811 A18 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A19 1.91261 0.00000 0.00000 -0.00000 -0.00000 1.91261 A20 1.89580 -0.00000 0.00000 0.00000 0.00000 1.89580 A21 1.91772 -0.00000 0.00000 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D121 3.13842 0.00000 0.00000 0.00000 0.00000 3.13842 D122 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D123 -0.00389 -0.00000 0.00000 0.00000 0.00000 -0.00389 D124 3.14058 -0.00000 0.00000 -0.00000 -0.00000 3.14058 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 0.000024 0.000004 NO Predicted change in Energy=-1.330061D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963928 7.975237 6.692538 2 9 0 -2.001262 10.812195 2.800646 3 9 0 2.380789 9.369810 -0.041611 4 8 0 1.081695 8.427957 4.472778 5 7 0 1.113062 11.199952 5.092889 6 7 0 2.115473 10.928007 5.952831 7 7 0 2.702494 12.609292 4.559575 8 7 0 -0.488440 7.381189 6.490048 9 7 0 3.763518 4.213862 11.973991 10 6 0 3.041951 11.797876 5.593180 11 6 0 1.480430 12.199213 4.271079 12 6 0 -0.110829 10.433500 5.113687 13 6 0 -0.055747 9.193710 4.181044 14 6 0 -1.351871 8.340594 4.376922 15 6 0 -1.362350 7.116076 3.454841 16 6 0 -1.474213 7.892842 5.806631 17 6 0 -2.183559 7.277739 8.049044 18 6 0 -0.863939 7.032998 7.768804 19 6 0 2.979739 4.694529 11.262892 20 6 0 0.123598 6.439555 8.679949 21 6 0 -0.114773 6.363652 10.059695 22 6 0 0.815693 5.790162 10.909670 23 6 0 2.015252 5.284742 10.389202 24 6 0 2.268876 5.362431 9.013682 25 6 0 1.328763 5.935262 8.172201 26 6 0 0.065414 9.648017 2.731832 27 6 0 1.181926 9.294128 1.974003 28 6 0 1.294465 9.726221 0.661787 29 6 0 0.328217 10.510800 0.052514 30 6 0 -0.790363 10.871020 0.796338 31 6 0 -0.900857 10.438656 2.107409 32 1 0 3.995472 11.851805 6.101320 33 1 0 0.834196 12.593226 3.499015 34 1 0 0.907117 7.988422 5.327388 35 1 0 -2.211777 8.973382 4.140054 36 1 0 -2.733602 7.070145 8.955699 37 1 0 -1.028476 6.771457 10.479522 38 1 0 0.624280 5.738274 11.976021 39 1 0 3.197556 4.971618 8.611799 40 1 0 1.519906 5.989492 7.106329 41 1 0 1.956952 8.682330 2.418510 42 1 0 0.450733 10.829926 -0.976326 43 1 0 -1.578965 11.482782 0.372261 44 1 0 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6.330189 9.522013 4.977406 5.915261 18 C 2.540889 6.344953 8.774482 4.073720 5.332219 19 C 8.184030 11.569174 12.247807 7.977888 9.158272 20 C 3.980067 7.628971 9.473484 4.750998 6.042137 21 C 4.696024 8.720216 10.830568 6.075075 7.040351 22 C 6.069949 9.945467 11.627293 6.961487 7.949163 23 C 6.759906 10.211332 11.208178 6.764275 7.990907 24 C 6.292592 9.302463 9.903027 5.605949 7.126373 25 C 4.977760 7.982928 8.964909 4.467696 6.102922 26 C 5.259496 2.373014 3.623582 2.356324 3.013413 27 C 6.418112 3.622230 2.346423 2.646540 3.655729 28 C 7.587478 4.076257 1.342347 4.031676 4.673270 29 C 7.833085 3.615181 2.350270 4.944157 5.147454 30 C 6.919185 2.342432 3.607214 4.794723 4.710793 31 C 5.598938 1.353145 4.065700 3.683530 3.680832 32 H 7.988152 6.923587 6.819319 4.781735 3.122521 33 H 6.778655 3.420470 5.031738 4.284733 2.135278 34 H 4.104729 4.776692 5.736383 0.976743 3.226659 35 H 2.842042 2.284636 6.223756 3.354870 4.113400 36 H 2.448293 7.240438 10.601747 6.041253 6.839111 37 H 4.419989 8.731495 11.360843 6.578586 7.294763 38 H 6.767159 10.808592 12.676627 7.983877 8.800361 39 H 7.118228 9.742153 9.741289 5.792637 7.451174 40 H 4.921298 7.361792 7.953660 3.615761 5.600746 41 H 6.556094 4.511077 2.589297 2.247398 3.768670 42 H 8.866828 4.503122 2.594368 5.988346 6.116450 43 H 7.359817 2.554423 4.507282 5.764140 5.441629 44 H 4.149895 2.310158 6.143989 3.358791 2.072647 45 H 3.491399 3.838471 6.765822 2.722263 2.042161 46 H 4.205783 4.649471 5.472876 2.618297 5.172281 47 H 3.463371 4.388215 6.570839 3.938014 5.954073 48 H 4.608654 3.470422 4.877693 3.354516 5.254031 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432706 6.421982 0.000000 9 N 9.167888 11.250893 7.627893 0.000000 10 C 1.320751 1.357191 5.724959 9.937438 0.000000 11 C 2.201712 1.320922 5.658059 11.327541 2.085035 12 C 2.430045 3.599430 3.369505 10.037840 3.468639 13 C 3.295635 4.406515 2.967147 10.005784 4.286203 14 C 4.604418 5.890078 2.476140 10.045525 5.721691 15 C 5.732890 6.922342 3.169619 10.357283 6.774188 16 C 4.703132 6.422222 1.304069 8.888479 5.974160 17 C 6.016664 8.029655 2.305341 7.756307 7.332725 18 C 5.229316 7.356198 1.377481 6.858899 6.534017 19 C 8.234072 10.375683 6.482781 1.162331 9.088841 20 C 5.617022 7.854542 2.461083 5.390125 6.837874 21 C 6.532508 8.786144 3.730602 4.829831 7.710088 22 C 7.256523 9.507063 4.874955 3.508159 8.325497 23 C 7.178988 9.386474 5.085958 2.591288 8.153334 24 C 6.353580 8.517282 4.248166 3.509500 7.328877 25 C 5.520146 7.712385 2.867503 4.831652 6.629977 26 C 4.026903 4.366233 4.423737 11.341231 4.654995 27 C 4.401380 4.470752 5.181131 11.509713 4.777750 28 C 5.487576 5.048505 6.530433 12.823740 5.627087 29 C 6.179165 5.509488 7.204390 13.913100 6.302373 30 C 5.919169 5.420664 6.684939 13.783887 6.209299 31 C 4.911719 4.869180 5.359638 12.563992 5.435422 32 H 2.099964 2.150013 6.343737 9.637440 1.081812 33 H 3.230455 2.148390 6.153127 12.272729 3.145201 34 H 3.239207 5.016509 1.915226 8.159882 4.374940 35 H 5.082500 6.127470 3.320759 10.942018 6.139299 36 H 6.885772 8.919597 3.349169 7.712394 8.186269 37 H 6.903061 9.112970 4.071770 5.633643 8.106145 38 H 8.089240 10.321508 5.833800 3.489793 9.127133 39 H 6.612078 8.660235 4.888193 3.492684 7.465525 40 H 5.106289 7.190704 2.519936 5.646308 6.192218 41 H 4.190420 4.534427 4.924463 10.702248 4.578469 42 H 7.127004 6.235605 8.277836 14.915011 7.128096 43 H 6.715610 6.093728 7.445780 14.696240 6.979266 44 H 3.257739 3.958141 4.082529 10.968943 4.115929 45 H 2.515376 4.185040 2.759197 9.212358 3.745352 46 H 5.631215 6.950422 2.986333 9.629686 6.655985 47 H 6.631675 7.912924 3.468297 10.537648 7.735495 48 H 6.078911 6.931772 4.176433 11.319066 6.977640 11 12 13 14 15 11 C 0.000000 12 C 2.521872 0.000000 13 C 3.376536 1.552397 0.000000 14 C 4.787700 2.542295 1.564006 0.000000 15 C 5.880980 3.914509 2.559521 1.532902 0.000000 16 C 5.443590 2.965457 2.519293 1.503169 2.479273 17 C 7.205466 4.782401 4.812479 3.912269 4.669821 18 C 6.664828 4.379525 4.265428 3.667799 4.343454 19 C 10.365985 8.961033 8.922409 8.914775 9.256527 20 C 7.379213 5.359550 5.278037 4.930212 5.474256 21 C 8.372964 6.405207 6.524665 6.142688 6.763630 22 C 9.251416 7.484146 7.590649 7.340288 7.878857 23 C 9.248101 7.672092 7.623011 7.538120 7.927632 24 C 8.357962 6.825592 6.590673 6.593846 6.867445 25 C 7.380978 5.626818 5.335137 5.232166 5.557869 26 C 3.298508 2.514215 1.523577 2.534634 2.995325 27 C 3.715533 3.581480 2.532380 3.619858 3.661985 28 C 4.379186 4.721707 3.806811 4.767105 4.655392 29 C 4.687710 5.080768 4.350507 5.121815 5.094899 30 C 4.358260 4.392345 3.848281 4.420286 4.636206 31 C 3.667637 3.108356 2.562043 3.123454 3.614981 32 H 3.129842 4.455190 5.212035 6.625423 7.624779 33 H 1.081178 2.857386 3.579646 4.861531 5.901351 34 H 4.378955 2.657121 1.921960 2.475972 3.068860 35 H 4.904645 2.737497 2.167646 1.093602 2.154212 36 H 8.124721 5.740397 5.871778 4.948578 5.669382 37 H 8.619739 6.560855 6.817942 6.309398 7.041050 38 H 10.091722 8.347285 8.553605 8.271853 8.857514 39 H 8.603982 7.281095 6.931207 7.069757 7.210108 40 H 6.826480 5.136061 4.615949 4.606999 4.786435 41 H 4.003443 3.821818 2.723783 3.860113 3.813778 42 H 5.520007 6.128683 5.434352 6.172796 6.059306 43 H 5.007391 5.073218 4.697539 5.095314 5.349518 44 H 2.723472 1.091316 2.188170 2.813055 4.223483 45 H 3.300828 1.091452 2.176489 2.731043 4.174186 46 H 6.060764 4.218441 2.781335 2.167862 1.092443 47 H 6.834321 4.708121 3.511275 2.170683 1.092973 48 H 5.862038 4.237242 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735482 6.607680 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719646 3.026244 2.501491 3.716134 1.402242 22 C 5.975445 4.403587 3.772379 2.451177 2.423296 23 C 6.322856 5.203691 4.267626 1.428957 2.798839 24 C 5.540657 4.941975 3.762320 2.451604 2.423591 25 C 4.157489 3.762157 2.485095 3.717191 1.401621 26 C 3.860761 6.240900 5.750922 10.286365 6.758528 27 C 4.869057 7.231766 6.548129 10.520071 7.364669 28 C 6.123421 8.524277 7.900750 11.855020 8.744371 29 C 6.573607 8.983662 8.547366 12.904733 9.541987 30 C 5.868580 8.213063 7.959341 12.724443 9.089803 31 C 4.527046 6.851259 6.606910 11.483766 7.761481 32 H 6.758527 7.930709 7.043812 8.882575 7.136749 33 H 5.722539 7.619974 7.213244 11.281424 8.075561 34 H 2.430955 4.179086 3.163856 7.097584 3.775255 35 H 2.118737 4.261009 4.330079 9.797716 5.699552 36 H 3.489918 1.080586 2.214891 6.603707 2.938924 37 H 4.826189 2.738204 2.728272 4.581820 2.162382 38 H 6.863470 5.067057 4.646696 2.673227 3.406842 39 H 6.182875 5.881436 4.632026 2.674419 3.407154 40 H 3.778452 4.032858 2.685236 4.591847 2.151397 41 H 4.886261 7.128789 6.269240 9.755600 6.899046 42 H 7.638087 10.050613 9.624049 13.922550 10.612540 43 H 6.513910 8.773877 8.661449 13.618664 9.866637 44 H 3.379845 5.136007 5.003903 9.876007 6.124084 45 H 2.551911 3.918843 3.530733 8.121784 4.475406 46 H 2.763979 4.793452 4.183915 8.566040 5.079269 47 H 2.689683 4.480800 4.392782 9.428154 5.578143 48 H 3.434282 5.703981 5.399762 10.234440 6.521948 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426822 1.400862 0.000000 25 C 2.414528 2.788911 2.410298 1.385655 0.000000 26 C 8.032253 9.073201 9.026370 7.917268 6.706580 27 C 8.697559 9.605105 9.358696 8.136141 7.051326 28 C 10.080352 10.988216 10.717690 9.473453 8.413018 29 C 10.841529 11.849046 11.704909 10.515436 9.373684 30 C 10.323884 11.431274 11.449936 10.355108 9.124460 31 C 8.970086 10.101229 10.181091 9.138484 7.876133 32 H 7.917239 8.365091 8.089099 7.319493 6.812149 33 H 9.096739 10.059812 10.113531 9.206208 8.149340 34 H 5.106747 6.000215 5.844640 4.726414 3.533584 35 H 6.800755 8.070078 8.397958 7.541053 6.166345 36 H 2.928516 4.248983 5.272022 5.286250 4.290063 37 H 1.085087 2.132821 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158354 3.409018 3.873519 39 H 3.873716 3.409324 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394009 2.142933 1.084233 41 H 8.249607 9.042505 8.664810 7.390218 6.406713 42 H 11.918941 12.915467 12.742527 11.532537 10.412695 43 H 11.054218 12.213816 12.315568 11.266710 10.003446 44 H 7.090871 8.248163 8.557976 7.779322 6.543229 45 H 5.418974 6.518623 6.814165 6.092888 4.902398 46 H 6.434517 7.421075 7.300056 6.144442 4.914852 47 H 6.773546 7.929197 8.084593 7.121582 5.810544 48 H 7.826555 8.928638 8.928151 7.816275 6.534873 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395956 2.380279 2.723385 2.395500 1.384939 32 H 5.626321 5.611818 6.434444 7.199660 7.211727 33 H 3.139085 3.651113 4.059733 4.058433 3.593001 34 H 3.193685 3.609096 4.993778 5.875526 5.632160 35 H 2.761126 4.038796 4.995883 5.052049 4.099010 36 H 7.294960 8.307921 9.595262 10.023949 9.208584 37 H 8.336539 9.142953 10.512593 11.160008 10.517945 38 H 10.052534 10.629931 12.015190 12.846582 12.382715 39 H 8.139596 8.173566 9.456781 10.591364 10.572979 40 H 5.885284 6.113560 7.452925 8.462780 8.305579 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411440 3.870182 3.380227 2.164331 1.084429 44 H 2.738362 3.986808 4.924685 4.980568 4.046573 45 H 3.459715 4.486824 5.711446 6.134234 5.429871 46 H 3.321292 3.651946 4.734080 5.439959 5.222888 47 H 4.004646 4.723696 5.636630 5.958197 5.404403 48 H 2.663039 3.187348 3.924800 4.234173 3.847352 31 32 33 34 35 31 C 0.000000 32 H 6.474748 0.000000 33 H 3.096635 4.161173 0.000000 34 H 4.431781 5.006260 4.955047 0.000000 35 H 2.827930 7.117712 4.774113 3.479570 0.000000 36 H 7.848879 8.734541 8.544531 5.221371 5.204330 37 H 9.140947 8.379657 9.278470 5.636666 6.814508 38 H 11.036718 9.124270 10.903855 7.024777 8.939325 39 H 9.433588 7.367235 9.477074 5.013439 8.079078 40 H 7.116484 6.442452 7.555938 2.745152 5.623863 41 H 3.368759 5.269177 4.209891 3.169421 4.519594 42 H 3.389588 7.981383 4.825448 6.929591 6.059130 43 H 2.135596 8.002041 4.102808 6.553201 4.570974 44 H 2.802975 5.152988 2.684245 3.639717 2.561262 45 H 4.102920 4.594120 3.789914 2.552692 3.023435 46 H 4.246934 7.399140 6.235499 2.645294 3.062039 47 H 4.425973 8.583120 6.822663 3.878725 2.513590 48 H 3.064512 7.871969 5.722027 3.742022 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306232 0.000000 38 H 4.708673 2.457352 0.000000 39 H 6.300851 4.958543 4.304358 0.000000 40 H 4.762385 4.299319 4.957738 2.473261 0.000000 41 H 8.205808 8.805914 10.089078 7.325661 5.423839 42 H 11.086977 12.243189 13.918273 11.567063 9.481679 43 H 9.720081 11.164961 13.133961 11.536915 9.226424 44 H 6.026942 7.105326 9.057737 8.292717 6.097784 45 H 4.824251 5.524338 7.339433 6.662759 4.587144 46 H 5.804905 6.869976 8.446134 6.371980 4.036502 47 H 5.371495 6.958560 8.857936 7.541264 5.154895 48 H 6.700661 8.106387 9.918051 8.081852 5.697033 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953017 2.522812 0.000000 44 H 4.472759 5.980394 4.525141 0.000000 45 H 4.562842 7.193157 6.080592 1.772827 0.000000 46 H 3.490852 6.395498 6.058334 4.762408 4.401567 47 H 4.892011 6.872572 5.984578 4.908075 4.821359 48 H 3.550088 5.131426 4.545188 4.413758 4.734834 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305668 0.0724291 0.0656209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9869593653 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2040. Iteration 1 A*A^-1 deviation from orthogonality is 3.21D-15 for 1363 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2038. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3103 757. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 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 -0.000000068 0.000000009 -0.000000028 2 9 0.000000201 0.000000699 0.000000392 3 9 0.000000106 0.000000858 0.000000174 4 8 0.000000021 0.000000126 -0.000000141 5 7 0.000000020 0.000000028 0.000000518 6 7 0.000000316 -0.000000274 0.000000499 7 7 0.000000302 -0.000000017 0.000000765 8 7 -0.000000110 -0.000000122 -0.000000281 9 7 -0.000000436 -0.000001493 -0.000000796 10 6 0.000000263 -0.000000277 0.000000599 11 6 0.000000418 0.000000089 0.000000723 12 6 0.000000300 0.000000041 0.000000296 13 6 0.000000131 0.000000413 0.000000169 14 6 0.000000006 0.000000259 -0.000000047 15 6 -0.000000120 0.000000527 -0.000000249 16 6 -0.000000082 0.000000094 -0.000000191 17 6 -0.000000105 -0.000000208 -0.000000354 18 6 -0.000000224 -0.000000388 -0.000000066 19 6 -0.000000330 -0.000001337 -0.000000665 20 6 -0.000000230 -0.000000549 -0.000000405 21 6 -0.000000216 -0.000000809 -0.000000482 22 6 -0.000000201 -0.000001072 -0.000000532 23 6 -0.000000390 -0.000001031 -0.000000537 24 6 -0.000000354 -0.000000814 -0.000000617 25 6 -0.000000225 -0.000000610 -0.000000443 26 6 0.000000165 0.000000502 0.000000196 27 6 0.000000127 0.000000549 0.000000136 28 6 0.000000089 0.000000833 0.000000213 29 6 0.000000252 0.000000997 0.000000372 30 6 0.000000248 0.000000951 0.000000443 31 6 0.000000124 0.000000784 0.000000284 32 1 0.000000272 -0.000000428 0.000000644 33 1 0.000000360 0.000000343 0.000000772 34 1 -0.000000066 -0.000000070 0.000000019 35 1 0.000000057 0.000000488 0.000000061 36 1 -0.000000115 -0.000000400 -0.000000302 37 1 -0.000000184 -0.000000803 -0.000000333 38 1 -0.000000281 -0.000001235 -0.000000521 39 1 -0.000000322 -0.000000841 -0.000000622 40 1 -0.000000232 -0.000000413 -0.000000480 41 1 0.000000027 0.000000435 0.000000061 42 1 0.000000252 0.000001184 0.000000442 43 1 0.000000287 0.000001112 0.000000540 44 1 0.000000227 0.000000223 0.000000451 45 1 0.000000099 -0.000000047 0.000000332 46 1 -0.000000146 0.000000423 -0.000000384 47 1 -0.000000164 0.000000551 -0.000000400 48 1 -0.000000067 0.000000718 -0.000000224 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001493 RMS 0.000000480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000124 RMS 0.000000028 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= 8.64D-12 DEPred=-1.33D-11 R=-6.50D-01 Trust test=-6.50D-01 RLast= 7.82D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00208 0.00314 0.00342 0.00420 0.00693 Eigenvalues --- 0.00849 0.00956 0.01331 0.01483 0.01655 Eigenvalues --- 0.01805 0.01915 0.02037 0.02072 0.02078 Eigenvalues --- 0.02139 0.02150 0.02169 0.02184 0.02194 Eigenvalues --- 0.02203 0.02211 0.02219 0.02236 0.02242 Eigenvalues --- 0.02261 0.02269 0.02286 0.02295 0.02405 Eigenvalues --- 0.02449 0.02500 0.03199 0.04546 0.04780 Eigenvalues --- 0.04888 0.05064 0.05448 0.05546 0.05598 Eigenvalues --- 0.05845 0.05929 0.06537 0.06701 0.07449 Eigenvalues --- 0.07472 0.08510 0.08659 0.09840 0.12720 Eigenvalues --- 0.14921 0.15364 0.15819 0.15903 0.15961 Eigenvalues --- 0.15993 0.16001 0.16002 0.16010 0.16019 Eigenvalues --- 0.16028 0.16098 0.16137 0.16943 0.18126 Eigenvalues --- 0.19091 0.19489 0.20764 0.21668 0.22109 Eigenvalues --- 0.22191 0.22859 0.23070 0.23505 0.23795 Eigenvalues --- 0.24234 0.24562 0.24804 0.24900 0.25010 Eigenvalues --- 0.25114 0.25378 0.25755 0.26233 0.26706 Eigenvalues --- 0.27493 0.28591 0.29548 0.29970 0.30756 Eigenvalues --- 0.32719 0.33564 0.34462 0.34500 0.34552 Eigenvalues --- 0.34685 0.34731 0.34786 0.35066 0.35349 Eigenvalues --- 0.35419 0.35446 0.35482 0.35496 0.35556 Eigenvalues --- 0.35679 0.35915 0.35996 0.36440 0.37006 Eigenvalues --- 0.39749 0.40964 0.41539 0.42242 0.42531 Eigenvalues --- 0.42975 0.44035 0.45490 0.45689 0.46795 Eigenvalues --- 0.46915 0.46964 0.47452 0.47718 0.47839 Eigenvalues --- 0.48076 0.48761 0.49269 0.51544 0.51823 Eigenvalues --- 0.52971 0.54203 0.54352 0.56791 0.59576 Eigenvalues --- 0.62415 0.68012 1.26607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 262 261 260 259 258 257 256 255 254 253 RFO step: Lambda=-1.16843583D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08477190D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001133 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 0.00000 0.00000 0.00000 0.00000 3.27903 R2 3.23777 -0.00000 0.00000 -0.00000 -0.00000 3.23777 R3 2.55707 0.00000 0.00000 0.00000 0.00000 2.55707 R4 2.53667 -0.00000 0.00000 0.00000 0.00000 2.53667 R5 2.64916 0.00000 0.00000 0.00000 0.00000 2.64916 R6 1.84578 0.00000 0.00000 0.00000 0.00000 1.84578 R7 2.54818 0.00000 0.00000 0.00000 0.00000 2.54818 R8 2.54156 -0.00000 0.00000 0.00000 0.00000 2.54156 R9 2.72919 -0.00000 0.00000 -0.00000 -0.00000 2.72919 R10 2.49586 -0.00000 0.00000 -0.00000 -0.00000 2.49586 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49618 -0.00000 0.00000 -0.00000 -0.00000 2.49618 R13 2.46433 -0.00000 0.00000 -0.00000 -0.00000 2.46433 R14 2.60306 0.00000 0.00000 0.00000 0.00000 2.60306 R15 2.19649 -0.00000 0.00000 -0.00000 -0.00000 2.19649 R16 2.04433 -0.00000 0.00000 -0.00000 -0.00000 2.04433 R17 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R18 2.93361 -0.00000 0.00000 -0.00000 -0.00000 2.93360 R19 2.06229 0.00000 0.00000 0.00000 0.00000 2.06229 R20 2.06255 0.00000 0.00000 0.00000 0.00000 2.06255 R21 2.95554 0.00000 0.00000 0.00000 0.00000 2.95554 R22 2.87914 0.00000 0.00000 0.00000 0.00000 2.87914 R23 2.89676 -0.00000 0.00000 -0.00000 -0.00000 2.89676 R24 2.84058 0.00000 0.00000 -0.00000 -0.00000 2.84058 R25 2.06661 0.00000 0.00000 0.00000 0.00000 2.06661 R26 2.06442 0.00000 0.00000 -0.00000 -0.00000 2.06442 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59095 -0.00000 0.00000 -0.00000 -0.00000 2.59094 R30 2.04201 -0.00000 0.00000 -0.00000 -0.00000 2.04201 R31 2.77577 -0.00000 0.00000 -0.00000 -0.00000 2.77577 R32 2.70034 0.00000 0.00000 0.00000 0.00000 2.70034 R33 2.64985 -0.00000 0.00000 -0.00000 -0.00000 2.64985 R34 2.64868 -0.00000 0.00000 0.00000 0.00000 2.64868 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05052 0.00000 0.00000 0.00000 0.00000 2.05052 R37 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64725 0.00000 0.00000 0.00000 0.00000 2.64725 R40 2.61851 -0.00000 0.00000 -0.00000 -0.00000 2.61851 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 2.63625 0.00000 0.00000 -0.00000 -0.00000 2.63625 R44 2.63798 0.00000 0.00000 0.00000 0.00000 2.63798 R45 2.61936 0.00000 0.00000 0.00000 0.00000 2.61936 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61876 -0.00000 0.00000 -0.00000 -0.00000 2.61876 R48 2.62818 0.00000 0.00000 0.00000 0.00000 2.62818 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61715 -0.00000 0.00000 -0.00000 -0.00000 2.61715 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56465 0.00000 0.00000 0.00000 0.00000 1.56465 A2 1.85758 -0.00000 0.00000 -0.00000 -0.00000 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-0.00000 -0.00000 0.01441 D103 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D104 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D105 -0.01260 -0.00000 0.00000 0.00000 0.00000 -0.01260 D106 3.12606 -0.00000 0.00000 -0.00000 -0.00000 3.12606 D107 -3.13848 -0.00000 0.00000 0.00000 0.00000 -3.13848 D108 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D109 3.14106 -0.00000 0.00000 -0.00000 -0.00000 3.14106 D110 -0.00037 -0.00000 0.00000 0.00000 0.00000 -0.00037 D111 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D112 -3.14090 0.00000 0.00000 0.00000 0.00000 -3.14090 D113 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14117 D114 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D115 0.00026 -0.00000 0.00000 -0.00000 -0.00000 0.00026 D116 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D117 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D118 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D120 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D121 3.13842 0.00000 0.00000 -0.00000 -0.00000 3.13842 D122 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D123 -0.00389 0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14058 0.00000 0.00000 0.00000 0.00000 3.14058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000065 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-3.371337D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963928 7.975237 6.692538 2 9 0 -2.001262 10.812192 2.800645 3 9 0 2.380795 9.369818 -0.041607 4 8 0 1.081695 8.427955 4.472778 5 7 0 1.113057 11.199952 5.092891 6 7 0 2.115474 10.928003 5.952827 7 7 0 2.702484 12.609300 4.559580 8 7 0 -0.488442 7.381184 6.490046 9 7 0 3.763519 4.213863 11.973990 10 6 0 3.041949 11.797876 5.593177 11 6 0 1.480420 12.199220 4.271087 12 6 0 -0.110830 10.433497 5.113689 13 6 0 -0.055746 9.193708 4.181044 14 6 0 -1.351870 8.340590 4.376920 15 6 0 -1.362346 7.116073 3.454838 16 6 0 -1.474214 7.892838 5.806628 17 6 0 -2.183559 7.277741 8.049044 18 6 0 -0.863940 7.032997 7.768803 19 6 0 2.979739 4.694530 11.262891 20 6 0 0.123598 6.439555 8.679947 21 6 0 -0.114764 6.363670 10.059696 22 6 0 0.815702 5.790181 10.909671 23 6 0 2.015252 5.284742 10.389201 24 6 0 2.268867 5.362412 9.013679 25 6 0 1.328754 5.935243 8.172197 26 6 0 0.065415 9.648017 2.731833 27 6 0 1.181929 9.294131 1.974005 28 6 0 1.294470 9.726226 0.661789 29 6 0 0.328221 10.510804 0.052517 30 6 0 -0.790361 10.871021 0.796339 31 6 0 -0.900856 10.438655 2.107409 32 1 0 3.995472 11.851805 6.101312 33 1 0 0.834181 12.593237 3.499030 34 1 0 0.907117 7.988419 5.327388 35 1 0 -2.211776 8.973378 4.140051 36 1 0 -2.733601 7.070147 8.955700 37 1 0 -1.028459 6.771491 10.479524 38 1 0 0.624297 5.738309 11.976025 39 1 0 3.197540 4.971585 8.611794 40 1 0 1.519889 5.989459 7.106323 41 1 0 1.956956 8.682333 2.418513 42 1 0 0.450739 10.829931 -0.976322 43 1 0 -1.578963 11.482782 0.372261 44 1 0 -0.940225 11.085493 4.834445 45 1 0 -0.254947 10.108836 6.145723 46 1 0 -0.479316 6.499203 3.636941 47 1 0 -2.254896 6.511464 3.634823 48 1 0 -1.362586 7.423911 2.406343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911402 0.000000 3 F 8.709743 5.418604 0.000000 4 O 4.636740 4.240901 4.791079 0.000000 5 N 5.438701 3.886353 5.596394 2.840685 0.000000 6 N 5.921683 5.186249 6.199320 3.083745 1.348438 7 N 7.624452 5.333730 5.636368 4.485324 2.190196 8 N 2.553808 5.260429 7.406056 2.762323 4.370335 9 N 9.343459 12.685460 13.148017 9.012155 10.157751 10 C 7.203591 5.848400 6.171174 4.056385 2.080486 11 C 6.592244 4.025935 5.235983 3.797644 1.344936 12 C 4.083623 3.011198 5.823803 2.419728 1.444226 13 C 4.031104 2.882711 4.878374 1.401878 2.494510 14 C 2.845048 3.002527 5.874987 2.437019 3.842451 15 C 3.712940 3.807555 5.596034 2.954755 5.048654 16 C 1.735187 4.223309 7.158521 2.932265 4.259155 17 C 1.713355 6.330187 9.522013 4.977405 5.915256 18 C 2.540889 6.344951 8.774482 4.073719 5.332217 19 C 8.184030 11.569173 12.247805 7.977886 9.158270 20 C 3.980067 7.628970 9.473483 4.750996 6.042134 21 C 4.696024 8.720209 10.830561 6.075067 7.040335 22 C 6.069950 9.945460 11.627287 6.961480 7.949149 23 C 6.759905 10.211330 11.208176 6.764272 7.990905 24 C 6.292590 9.302467 9.903031 5.605953 7.126383 25 C 4.977759 7.982932 8.964913 4.467701 6.102934 26 C 5.259496 2.373014 3.623582 2.356324 3.013412 27 C 6.418112 3.622230 2.346423 2.646539 3.655728 28 C 7.587479 4.076257 1.342347 4.031676 4.673269 29 C 7.833085 3.615181 2.350270 4.944157 5.147453 30 C 6.919185 2.342432 3.607214 4.794723 4.710792 31 C 5.598938 1.353145 4.065700 3.683530 3.680832 32 H 7.988153 6.923584 6.819303 4.781733 3.122521 33 H 6.778647 3.420468 5.031754 4.284743 2.135278 34 H 4.104729 4.776693 5.736383 0.976743 3.226662 35 H 2.842043 2.284636 6.223756 3.354870 4.113399 36 H 2.448293 7.240436 10.601748 6.041252 6.839105 37 H 4.419990 8.731483 11.360833 6.578574 7.294736 38 H 6.767159 10.808582 12.676617 7.983867 8.800339 39 H 7.118227 9.742160 9.741297 5.792646 7.451194 40 H 4.921296 7.361801 7.953671 3.615776 5.600773 41 H 6.556094 4.511077 2.589298 2.247397 3.768670 42 H 8.866828 4.503122 2.594367 5.988346 6.116448 43 H 7.359816 2.554423 4.507282 5.764140 5.441628 44 H 4.149889 2.310159 6.143989 3.358791 2.072646 45 H 3.491395 3.838473 6.765821 2.722264 2.042161 46 H 4.205787 4.649471 5.472877 2.618294 5.172281 47 H 3.463377 4.388216 6.570841 3.938013 5.954074 48 H 4.608657 3.470422 4.877695 3.354515 5.254031 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432708 6.421985 0.000000 9 N 9.167886 11.250895 7.627892 0.000000 10 C 1.320751 1.357191 5.724963 9.937439 0.000000 11 C 2.201712 1.320922 5.658061 11.327541 2.085035 12 C 2.430045 3.599429 3.369504 10.037836 3.468639 13 C 3.295632 4.406516 2.967146 10.005781 4.286201 14 C 4.604418 5.890079 2.476140 10.045524 5.721691 15 C 5.732887 6.922343 3.169618 10.357281 6.774186 16 C 4.703133 6.422223 1.304069 8.888478 5.974162 17 C 6.016662 8.029651 2.305341 7.756306 7.332724 18 C 5.229316 7.356197 1.377481 6.858898 6.534018 19 C 8.234071 10.375685 6.482780 1.162331 9.088842 20 C 5.617021 7.854542 2.461083 5.390125 6.837875 21 C 6.532493 8.786128 3.730600 4.829831 7.710073 22 C 7.256509 9.507049 4.874953 3.508159 8.325484 23 C 7.178987 9.386475 5.085958 2.591288 8.153335 24 C 6.353593 8.517300 4.248166 3.509500 7.328894 25 C 5.520161 7.712403 2.867504 4.831651 6.629996 26 C 4.026897 4.366232 4.423737 11.341228 4.654990 27 C 4.401371 4.470752 5.181132 11.509710 4.777742 28 C 5.487567 5.048503 6.530434 12.823737 5.627078 29 C 6.179157 5.509485 7.204390 13.913097 6.302364 30 C 5.919163 5.420660 6.684939 13.783884 6.209293 31 C 4.911715 4.869177 5.359638 12.563990 5.435417 32 H 2.099964 2.150013 6.343740 9.637443 1.081812 33 H 3.230455 2.148390 6.153129 12.272729 3.145201 34 H 3.239206 5.016514 1.915226 8.159879 4.374942 35 H 5.082500 6.127469 3.320759 10.942017 6.139299 36 H 6.885770 8.919591 3.349169 7.712393 8.186267 37 H 6.903035 9.112941 4.071767 5.633644 8.106118 38 H 8.089218 10.321484 5.833798 3.489793 9.127111 39 H 6.612101 8.660266 4.888194 3.492683 7.465555 40 H 5.106319 7.190738 2.519939 5.646308 6.192252 41 H 4.190410 4.534429 4.924463 10.702245 4.578462 42 H 7.126996 6.235601 8.277836 14.915008 7.128086 43 H 6.715605 6.093723 7.445779 14.696238 6.979260 44 H 3.257741 3.958139 4.082527 10.968938 4.115929 45 H 2.515380 4.185040 2.759196 9.212354 3.745355 46 H 5.631210 6.950424 2.986332 9.629684 6.655983 47 H 6.631673 7.912925 3.468295 10.537646 7.735494 48 H 6.078907 6.931773 4.176432 11.319065 6.977636 11 12 13 14 15 11 C 0.000000 12 C 2.521871 0.000000 13 C 3.376538 1.552397 0.000000 14 C 4.787702 2.542295 1.564006 0.000000 15 C 5.880983 3.914509 2.559521 1.532902 0.000000 16 C 5.443590 2.965456 2.519293 1.503169 2.479273 17 C 7.205460 4.782396 4.812478 3.912269 4.669824 18 C 6.664825 4.379521 4.265427 3.667799 4.343456 19 C 10.365985 8.961029 8.922406 8.914773 9.256525 20 C 7.379211 5.359545 5.278035 4.930212 5.474256 21 C 8.372947 6.405192 6.524657 6.142686 6.763632 22 C 9.251401 7.484133 7.590642 7.340286 7.878859 23 C 9.248101 7.672088 7.623009 7.538119 7.927631 24 C 8.357976 6.825597 6.590676 6.593847 6.867441 25 C 7.380993 5.626825 5.335142 5.232167 5.557865 26 C 3.298511 2.514215 1.523577 2.534634 2.995326 27 C 3.715538 3.581480 2.532380 3.619859 3.661986 28 C 4.379190 4.721706 3.806811 4.767105 4.655393 29 C 4.687712 5.080768 4.350507 5.121816 5.094900 30 C 4.358260 4.392346 3.848281 4.420287 4.636207 31 C 3.667637 3.108357 2.562043 3.123455 3.614982 32 H 3.129842 4.455190 5.212032 6.625422 7.624775 33 H 1.081178 2.857385 3.579652 4.861534 5.901356 34 H 4.378960 2.657121 1.921961 2.475972 3.068859 35 H 4.904644 2.737497 2.167647 1.093602 2.154212 36 H 8.124713 5.740391 5.871776 4.948579 5.669385 37 H 8.619710 6.560832 6.817929 6.309394 7.041054 38 H 10.091699 8.347266 8.553594 8.271850 8.857517 39 H 8.604007 7.281108 6.931215 7.069758 7.210103 40 H 6.826511 5.136079 4.615961 4.607001 4.786427 41 H 4.003449 3.821817 2.723782 3.860113 3.813779 42 H 5.520009 6.128683 5.434352 6.172797 6.059307 43 H 5.007389 5.073219 4.697539 5.095315 5.349519 44 H 2.723468 1.091316 2.188169 2.813054 4.223482 45 H 3.300827 1.091453 2.176489 2.731044 4.174186 46 H 6.060767 4.218440 2.781334 2.167862 1.092443 47 H 6.834324 4.708121 3.511275 2.170684 1.092973 48 H 5.862041 4.237242 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735481 6.607680 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719644 3.026246 2.501490 3.716134 1.402242 22 C 5.975444 4.403588 3.772379 2.451177 2.423296 23 C 6.322856 5.203691 4.267625 1.428957 2.798838 24 C 5.540657 4.941974 3.762319 2.451604 2.423591 25 C 4.157490 3.762155 2.485095 3.717191 1.401621 26 C 3.860761 6.240899 5.750921 10.286362 6.758526 27 C 4.869057 7.231766 6.548128 10.520068 7.364668 28 C 6.123421 8.524276 7.900750 11.855018 8.744370 29 C 6.573608 8.983662 8.547366 12.904731 9.541986 30 C 5.868580 8.213062 7.959340 12.724441 9.089802 31 C 4.527046 6.851257 6.606909 11.483764 7.761480 32 H 6.758530 7.930709 7.043814 8.882578 7.136751 33 H 5.722539 7.619966 7.213241 11.281424 8.075558 34 H 2.430956 4.179085 3.163855 7.097581 3.775253 35 H 2.118737 4.261010 4.330079 9.797715 5.699552 36 H 3.489918 1.080586 2.214890 6.603707 2.938924 37 H 4.826186 2.738208 2.728271 4.581821 2.162382 38 H 6.863468 5.067059 4.646696 2.673227 3.406842 39 H 6.182876 5.881434 4.632026 2.674418 3.407154 40 H 3.778454 4.032856 2.685236 4.591847 2.151397 41 H 4.886262 7.128788 6.269240 9.755598 6.899045 42 H 7.638088 10.050613 9.624048 13.922548 10.612538 43 H 6.513910 8.773876 8.661448 13.618662 9.866636 44 H 3.379842 5.136000 5.003898 9.876003 6.124079 45 H 2.551911 3.918836 3.530729 8.121780 4.475401 46 H 2.763979 4.793455 4.183916 8.566038 5.079269 47 H 2.689684 4.480805 4.392784 9.428153 5.578144 48 H 3.434282 5.703984 5.399763 10.234439 6.521948 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426822 1.400862 0.000000 25 C 2.414528 2.788912 2.410298 1.385655 0.000000 26 C 8.032246 9.073194 9.026367 7.917271 6.706584 27 C 8.697552 9.605098 9.358693 8.136144 7.051331 28 C 10.080346 10.988209 10.717688 9.473456 8.413023 29 C 10.841522 11.849039 11.704907 10.515440 9.373689 30 C 10.323877 11.431267 11.449934 10.355111 9.124464 31 C 8.970079 10.101222 10.181089 9.138487 7.876137 32 H 7.917226 8.365078 8.089102 7.319513 6.812169 33 H 9.096721 10.059797 10.113530 9.206221 8.149354 34 H 5.106740 6.000208 5.844637 4.726417 3.533589 35 H 6.800752 8.070076 8.397957 7.541053 6.166346 36 H 2.928520 4.248985 5.272021 5.286247 4.290060 37 H 1.085087 2.132821 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158353 3.409018 3.873519 39 H 3.873716 3.409324 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394009 2.142933 1.084233 41 H 8.249600 9.042498 8.664808 7.390222 6.406717 42 H 11.918934 12.915461 12.742525 11.532540 10.412699 43 H 11.054211 12.213809 12.315566 11.266713 10.003450 44 H 7.090856 8.248150 8.557971 7.779326 6.543235 45 H 5.418958 6.518610 6.814161 6.092893 4.902406 46 H 6.434520 7.421077 7.300055 6.144437 4.914847 47 H 6.773552 7.929202 8.084592 7.121576 5.810538 48 H 7.826556 8.928639 8.928149 7.816272 6.534869 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395957 2.380279 2.723385 2.395500 1.384939 32 H 5.626314 5.611807 6.434431 7.199648 7.211718 33 H 3.139094 3.651127 4.059747 4.058444 3.593007 34 H 3.193686 3.609097 4.993778 5.875527 5.632160 35 H 2.761126 4.038796 4.995883 5.052049 4.099010 36 H 7.294958 8.307920 9.595262 10.023948 9.208583 37 H 8.336527 9.142942 10.512582 11.159997 10.517933 38 H 10.052524 10.629921 12.015180 12.846572 12.382705 39 H 8.139604 8.173575 9.456789 10.591372 10.572986 40 H 5.885295 6.113571 7.452936 8.462790 8.305588 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411441 3.870182 3.380227 2.164331 1.084430 44 H 2.738362 3.986808 4.924685 4.980568 4.046574 45 H 3.459716 4.486824 5.711446 6.134234 5.429872 46 H 3.321292 3.651947 4.734081 5.439959 5.222888 47 H 4.004647 4.723697 5.636631 5.958198 5.404405 48 H 2.663039 3.187349 3.924801 4.234175 3.847353 31 32 33 34 35 31 C 0.000000 32 H 6.474741 0.000000 33 H 3.096640 4.161173 0.000000 34 H 4.431781 5.006261 4.955054 0.000000 35 H 2.827929 7.117711 4.774111 3.479570 0.000000 36 H 7.848878 8.734541 8.544521 5.221370 5.204331 37 H 9.140935 8.379631 9.278440 5.636655 6.814504 38 H 11.036708 9.124248 10.903832 7.024768 8.939322 39 H 9.433595 7.367268 9.477099 5.013446 8.079080 40 H 7.116494 6.442488 7.555967 2.745167 5.623866 41 H 3.368759 5.269166 4.209906 3.169421 4.519594 42 H 3.389588 7.981370 4.825459 6.929591 6.059130 43 H 2.135596 8.002033 4.102810 6.553201 4.570974 44 H 2.802976 5.152989 2.684240 3.639716 2.561260 45 H 4.102921 4.594123 3.789912 2.552692 3.023437 46 H 4.246934 7.399135 6.235506 2.645292 3.062039 47 H 4.425974 8.583118 6.822668 3.878724 2.513590 48 H 3.064513 7.871965 5.722034 3.742021 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306241 0.000000 38 H 4.708677 2.457353 0.000000 39 H 6.300846 4.958543 4.304358 0.000000 40 H 4.762380 4.299319 4.957738 2.473261 0.000000 41 H 8.205808 8.805903 10.089068 7.325669 5.423851 42 H 11.086977 12.243177 13.918263 11.567070 9.481688 43 H 9.720080 11.164949 13.133951 11.536922 9.226433 44 H 6.026935 7.105302 9.057719 8.292727 6.097799 45 H 4.824244 5.524312 7.339414 6.662771 4.587163 46 H 5.804909 6.869981 8.446138 6.371973 4.036492 47 H 5.371500 6.958570 8.857944 7.541254 5.154882 48 H 6.700664 8.106389 9.918053 8.081848 5.697028 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953018 2.522812 0.000000 44 H 4.472758 5.980394 4.525142 0.000000 45 H 4.562841 7.193157 6.080593 1.772827 0.000000 46 H 3.490852 6.395499 6.058335 4.762406 4.401566 47 H 4.892011 6.872574 5.984580 4.908074 4.821360 48 H 3.550089 5.131427 4.545189 4.413757 4.734834 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305668 0.0724291 0.0656209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9870754472 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= 0.000013 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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2401. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1363 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 457. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3137 1526. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 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 -0.000000066 0.000000068 -0.000000163 2 9 0.000000222 0.000000697 0.000000415 3 9 0.000000115 0.000000844 0.000000176 4 8 -0.000000012 0.000000114 0.000000046 5 7 0.000000301 0.000000000 0.000000467 6 7 0.000000187 -0.000000227 0.000000484 7 7 0.000000352 -0.000000057 0.000000763 8 7 -0.000000097 -0.000000114 -0.000000172 9 7 -0.000000438 -0.000001497 -0.000000788 10 6 0.000000279 -0.000000259 0.000000658 11 6 0.000000315 0.000000156 0.000000675 12 6 0.000000105 0.000000109 0.000000377 13 6 0.000000051 0.000000221 0.000000121 14 6 -0.000000018 0.000000387 -0.000000048 15 6 -0.000000097 0.000000513 -0.000000294 16 6 -0.000000035 0.000000095 -0.000000117 17 6 -0.000000116 -0.000000292 -0.000000212 18 6 -0.000000122 -0.000000313 -0.000000374 19 6 -0.000000254 -0.000001380 -0.000000584 20 6 -0.000000204 -0.000000589 -0.000000385 21 6 -0.000000224 -0.000000822 -0.000000408 22 6 -0.000000395 -0.000001020 -0.000000465 23 6 -0.000000341 -0.000001041 -0.000000651 24 6 -0.000000259 -0.000000816 -0.000000655 25 6 -0.000000272 -0.000000566 -0.000000482 26 6 0.000000098 0.000000541 0.000000214 27 6 0.000000082 0.000000586 0.000000152 28 6 0.000000165 0.000000802 0.000000232 29 6 0.000000191 0.000001009 0.000000373 30 6 0.000000237 0.000000970 0.000000418 31 6 0.000000216 0.000000712 0.000000371 32 1 0.000000281 -0.000000435 0.000000651 33 1 0.000000368 0.000000307 0.000000753 34 1 -0.000000038 0.000000004 -0.000000155 35 1 0.000000044 0.000000454 0.000000065 36 1 -0.000000166 -0.000000382 -0.000000296 37 1 -0.000000191 -0.000000839 -0.000000336 38 1 -0.000000291 -0.000001259 -0.000000500 39 1 -0.000000307 -0.000000825 -0.000000637 40 1 -0.000000219 -0.000000396 -0.000000447 41 1 0.000000042 0.000000423 0.000000036 42 1 0.000000245 0.000001189 0.000000425 43 1 0.000000296 0.000001111 0.000000536 44 1 0.000000224 0.000000229 0.000000473 45 1 0.000000143 -0.000000088 0.000000275 46 1 -0.000000165 0.000000403 -0.000000381 47 1 -0.000000159 0.000000566 -0.000000390 48 1 -0.000000074 0.000000711 -0.000000215 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001497 RMS 0.000000478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000153 RMS 0.000000028 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= -2.32D-11 DEPred=-3.37D-12 R= 6.88D+00 Trust test= 6.88D+00 RLast= 3.80D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00208 0.00314 0.00342 0.00420 0.00693 Eigenvalues --- 0.00849 0.00956 0.01331 0.01483 0.01655 Eigenvalues --- 0.01805 0.01915 0.02037 0.02072 0.02078 Eigenvalues --- 0.02139 0.02150 0.02169 0.02184 0.02194 Eigenvalues --- 0.02203 0.02211 0.02219 0.02236 0.02242 Eigenvalues --- 0.02261 0.02269 0.02286 0.02295 0.02405 Eigenvalues --- 0.02449 0.02500 0.03199 0.04546 0.04780 Eigenvalues --- 0.04888 0.05064 0.05448 0.05546 0.05598 Eigenvalues --- 0.05845 0.05929 0.06537 0.06701 0.07449 Eigenvalues --- 0.07472 0.08510 0.08659 0.09840 0.12720 Eigenvalues --- 0.14921 0.15364 0.15819 0.15903 0.15961 Eigenvalues --- 0.15993 0.16001 0.16002 0.16010 0.16019 Eigenvalues --- 0.16028 0.16098 0.16137 0.16943 0.18126 Eigenvalues --- 0.19091 0.19489 0.20764 0.21668 0.22109 Eigenvalues --- 0.22191 0.22859 0.23070 0.23505 0.23795 Eigenvalues --- 0.24234 0.24562 0.24804 0.24900 0.25010 Eigenvalues --- 0.25114 0.25378 0.25755 0.26233 0.26706 Eigenvalues --- 0.27493 0.28591 0.29548 0.29970 0.30756 Eigenvalues --- 0.32719 0.33564 0.34462 0.34500 0.34552 Eigenvalues --- 0.34685 0.34731 0.34786 0.35066 0.35349 Eigenvalues --- 0.35419 0.35446 0.35482 0.35496 0.35556 Eigenvalues --- 0.35679 0.35915 0.35996 0.36440 0.37006 Eigenvalues --- 0.39749 0.40964 0.41539 0.42242 0.42531 Eigenvalues --- 0.42975 0.44035 0.45490 0.45689 0.46795 Eigenvalues --- 0.46915 0.46964 0.47452 0.47718 0.47839 Eigenvalues --- 0.48076 0.48761 0.49269 0.51544 0.51823 Eigenvalues --- 0.52971 0.54203 0.54352 0.56791 0.59576 Eigenvalues --- 0.62415 0.68012 1.26607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 263 262 261 260 259 258 257 256 255 254 RFO step: Lambda=-1.86181373D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08477192D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001738 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 -0.00000 0.00000 -0.00000 -0.00000 3.27903 R2 3.23777 0.00000 0.00000 0.00000 0.00000 3.23777 R3 2.55707 -0.00000 0.00000 -0.00000 -0.00000 2.55707 R4 2.53667 -0.00000 0.00000 -0.00000 -0.00000 2.53667 R5 2.64916 -0.00000 0.00000 0.00000 0.00000 2.64916 R6 1.84578 -0.00000 0.00000 -0.00000 -0.00000 1.84578 R7 2.54818 0.00000 0.00000 -0.00000 -0.00000 2.54818 R8 2.54156 0.00000 0.00000 -0.00000 -0.00000 2.54156 R9 2.72919 0.00000 0.00000 0.00000 0.00000 2.72919 R10 2.49586 -0.00000 0.00000 0.00000 0.00000 2.49586 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49618 -0.00000 0.00000 0.00000 0.00000 2.49618 R13 2.46433 0.00000 0.00000 0.00000 0.00000 2.46433 R14 2.60306 -0.00000 0.00000 -0.00000 -0.00000 2.60306 R15 2.19649 -0.00000 0.00000 0.00000 0.00000 2.19649 R16 2.04433 0.00000 0.00000 0.00000 0.00000 2.04433 R17 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R18 2.93360 -0.00000 0.00000 0.00000 0.00000 2.93360 R19 2.06229 0.00000 0.00000 -0.00000 -0.00000 2.06229 R20 2.06255 -0.00000 0.00000 -0.00000 -0.00000 2.06255 R21 2.95554 -0.00000 0.00000 -0.00000 -0.00000 2.95554 R22 2.87914 -0.00000 0.00000 -0.00000 -0.00000 2.87914 R23 2.89676 0.00000 0.00000 0.00000 0.00000 2.89676 R24 2.84058 -0.00000 0.00000 0.00000 0.00000 2.84058 R25 2.06661 -0.00000 0.00000 0.00000 0.00000 2.06661 R26 2.06442 -0.00000 0.00000 0.00000 0.00000 2.06442 R27 2.06542 -0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06500 -0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59094 0.00000 0.00000 0.00000 0.00000 2.59095 R30 2.04201 0.00000 0.00000 -0.00000 -0.00000 2.04201 R31 2.77577 0.00000 0.00000 0.00000 0.00000 2.77577 R32 2.70034 0.00000 0.00000 0.00000 0.00000 2.70034 R33 2.64985 0.00000 0.00000 0.00000 0.00000 2.64985 R34 2.64868 0.00000 0.00000 -0.00000 -0.00000 2.64868 R35 2.61651 0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05052 -0.00000 0.00000 -0.00000 -0.00000 2.05052 R37 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64725 0.00000 0.00000 -0.00000 -0.00000 2.64725 R40 2.61851 0.00000 0.00000 0.00000 0.00000 2.61851 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 2.63625 0.00000 0.00000 0.00000 0.00000 2.63625 R44 2.63798 -0.00000 0.00000 -0.00000 -0.00000 2.63798 R45 2.61936 -0.00000 0.00000 -0.00000 -0.00000 2.61936 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61876 0.00000 0.00000 0.00000 0.00000 2.61876 R48 2.62818 -0.00000 0.00000 -0.00000 -0.00000 2.62818 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61715 0.00000 0.00000 0.00000 0.00000 2.61715 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56465 -0.00000 0.00000 0.00000 0.00000 1.56465 A2 1.85758 -0.00000 0.00000 -0.00000 -0.00000 1.85758 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.11036 -0.00000 0.00000 -0.00000 -0.00000 2.11036 A5 2.25826 0.00000 0.00000 0.00000 0.00000 2.25826 A6 1.78747 -0.00000 0.00000 0.00000 0.00000 1.78747 A7 1.78454 0.00000 0.00000 0.00000 0.00000 1.78454 A8 1.96018 -0.00000 0.00000 0.00000 0.00000 1.96018 A9 2.01053 -0.00000 0.00000 -0.00000 -0.00000 2.01053 A10 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A11 2.15121 0.00000 0.00000 0.00000 0.00000 2.15121 A12 1.92827 -0.00000 0.00000 -0.00000 -0.00000 1.92827 A13 2.14580 0.00000 0.00000 -0.00000 -0.00000 2.14580 A14 2.20906 0.00000 0.00000 0.00000 0.00000 2.20906 A15 1.96613 -0.00000 0.00000 -0.00000 -0.00000 1.96613 A16 1.90001 0.00000 0.00000 0.00000 0.00000 1.90001 A17 1.85811 0.00000 0.00000 -0.00000 -0.00000 1.85811 A18 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A19 1.91261 0.00000 0.00000 -0.00000 -0.00000 1.91261 A20 1.89580 -0.00000 0.00000 0.00000 0.00000 1.89580 A21 1.91772 -0.00000 0.00000 -0.00000 -0.00000 1.91772 A22 1.92664 -0.00000 0.00000 0.00000 0.00000 1.92664 A23 1.87161 0.00000 0.00000 0.00000 0.00000 1.87161 A24 1.90814 0.00000 0.00000 0.00000 0.00000 1.90814 A25 1.91361 -0.00000 0.00000 0.00000 0.00000 1.91361 A26 1.92589 -0.00000 0.00000 -0.00000 -0.00000 1.92589 A27 1.94557 -0.00000 0.00000 0.00000 0.00000 1.94557 A28 1.92735 0.00000 0.00000 0.00000 0.00000 1.92735 A29 1.88481 0.00000 0.00000 0.00000 0.00000 1.88481 A30 1.91094 -0.00000 0.00000 -0.00000 -0.00000 1.91094 A31 1.90346 0.00000 0.00000 -0.00000 -0.00000 1.90346 A32 1.89059 -0.00000 0.00000 -0.00000 -0.00000 1.89059 A33 1.92333 0.00000 0.00000 0.00000 0.00000 1.92333 A34 1.92668 -0.00000 0.00000 -0.00000 -0.00000 1.92668 A35 1.93064 0.00000 0.00000 0.00000 0.00000 1.93064 A36 1.89681 -0.00000 0.00000 -0.00000 -0.00000 1.89681 A37 1.89567 0.00000 0.00000 0.00000 0.00000 1.89567 A38 1.88984 0.00000 0.00000 -0.00000 -0.00000 1.88984 A39 1.98237 0.00000 0.00000 0.00000 0.00000 1.98237 A40 2.14282 -0.00000 0.00000 -0.00000 -0.00000 2.14282 A41 2.15772 0.00000 0.00000 0.00000 0.00000 2.15772 A42 1.92753 -0.00000 0.00000 0.00000 0.00000 1.92753 A43 2.10674 -0.00000 0.00000 -0.00000 -0.00000 2.10674 A44 2.24865 0.00000 0.00000 0.00000 0.00000 2.24865 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08828 0.00000 0.00000 0.00000 0.00000 2.08828 A47 2.20485 -0.00000 0.00000 -0.00000 -0.00000 2.20485 A48 2.11523 0.00000 0.00000 0.00000 0.00000 2.11523 A49 2.09293 -0.00000 0.00000 0.00000 0.00000 2.09293 A50 2.07503 0.00000 0.00000 -0.00000 -0.00000 2.07503 A51 2.10856 0.00000 0.00000 0.00000 0.00000 2.10856 A52 2.09844 0.00000 0.00000 0.00000 0.00000 2.09844 A53 2.07604 -0.00000 0.00000 -0.00000 -0.00000 2.07604 A54 2.09029 -0.00000 0.00000 0.00000 0.00000 2.09029 A55 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A56 2.09297 -0.00000 0.00000 -0.00000 -0.00000 2.09297 A57 2.09377 0.00000 0.00000 -0.00000 -0.00000 2.09377 A58 2.09562 0.00000 0.00000 0.00000 0.00000 2.09562 A59 2.09378 -0.00000 0.00000 -0.00000 -0.00000 2.09378 A60 2.09023 -0.00000 0.00000 -0.00000 -0.00000 2.09023 A61 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A62 2.09994 0.00000 0.00000 -0.00000 -0.00000 2.09994 A63 2.10844 0.00000 0.00000 0.00000 0.00000 2.10844 A64 2.08255 -0.00000 0.00000 0.00000 0.00000 2.08255 A65 2.09216 -0.00000 0.00000 -0.00000 -0.00000 2.09216 A66 2.09985 0.00000 0.00000 0.00000 0.00000 2.09985 A67 2.14042 -0.00000 0.00000 -0.00000 -0.00000 2.14042 A68 2.04281 0.00000 0.00000 0.00000 0.00000 2.04281 A69 2.09460 0.00000 0.00000 0.00000 0.00000 2.09460 A70 2.08652 0.00000 0.00000 0.00000 0.00000 2.08652 A71 2.10207 -0.00000 0.00000 -0.00000 -0.00000 2.10207 A72 2.07032 -0.00000 0.00000 -0.00000 -0.00000 2.07032 A73 2.07625 0.00000 0.00000 0.00000 0.00000 2.07626 A74 2.13661 -0.00000 0.00000 -0.00000 -0.00000 2.13661 A75 2.06268 -0.00000 0.00000 0.00000 0.00000 2.06268 A76 2.10028 0.00000 0.00000 0.00000 0.00000 2.10028 A77 2.12022 -0.00000 0.00000 -0.00000 -0.00000 2.12022 A78 2.08244 -0.00000 0.00000 -0.00000 -0.00000 2.08244 A79 2.11981 0.00000 0.00000 -0.00000 -0.00000 2.11981 A80 2.08094 0.00000 0.00000 0.00000 0.00000 2.08094 A81 2.08299 -0.00000 0.00000 -0.00000 -0.00000 2.08299 A82 2.05295 0.00000 0.00000 0.00000 0.00000 2.05295 A83 2.14724 0.00000 0.00000 0.00000 0.00000 2.14724 A84 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 A85 3.14243 0.00000 0.00000 0.00000 0.00000 3.14243 D1 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D2 3.11764 -0.00000 0.00000 -0.00000 -0.00000 3.11764 D3 0.00680 0.00000 0.00000 0.00000 0.00000 0.00680 D4 -3.11241 0.00000 0.00000 -0.00000 -0.00000 -3.11241 D5 1.26821 0.00000 0.00000 0.00000 0.00000 1.26821 D6 -0.83759 -0.00000 0.00000 0.00000 0.00000 -0.83759 D7 -2.93621 0.00000 0.00000 0.00000 0.00000 -2.93621 D8 0.00279 -0.00000 0.00000 -0.00000 -0.00000 0.00279 D9 3.11014 -0.00000 0.00000 0.00000 0.00000 3.11014 D10 -0.00386 0.00000 0.00000 0.00000 0.00000 -0.00386 D11 -3.13549 -0.00000 0.00000 -0.00000 -0.00000 -3.13549 D12 -3.10744 0.00000 0.00000 -0.00000 -0.00000 -3.10744 D13 0.04412 -0.00000 0.00000 -0.00000 -0.00000 0.04412 D14 -1.56806 -0.00000 0.00000 -0.00001 -0.00001 -1.56807 D15 2.56941 -0.00000 0.00000 -0.00001 -0.00001 2.56939 D16 0.52870 -0.00000 0.00000 -0.00001 -0.00001 0.52869 D17 1.53180 -0.00000 0.00000 -0.00001 -0.00001 1.53180 D18 -0.61392 -0.00000 0.00000 -0.00001 -0.00001 -0.61393 D19 -2.65462 -0.00000 0.00000 -0.00001 -0.00001 -2.65463 D20 -0.00092 -0.00000 0.00000 -0.00000 -0.00000 -0.00092 D21 3.13317 0.00000 0.00000 0.00000 0.00000 3.13317 D22 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D23 -3.13523 0.00000 0.00000 -0.00000 -0.00000 -3.13523 D24 0.00303 -0.00000 0.00000 -0.00000 -0.00000 0.00303 D25 3.13421 0.00000 0.00000 0.00000 0.00000 3.13421 D26 -0.00791 0.00000 0.00000 0.00000 0.00000 -0.00791 D27 -3.12469 0.00000 0.00000 0.00000 0.00000 -3.12469 D28 0.01347 -0.00000 0.00000 -0.00000 -0.00000 0.01347 D29 3.14091 -0.00000 0.00000 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D103 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D104 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D105 -0.01260 0.00000 0.00000 0.00000 0.00000 -0.01260 D106 3.12606 0.00000 0.00000 0.00000 0.00000 3.12607 D107 -3.13848 0.00000 0.00000 -0.00000 -0.00000 -3.13848 D108 0.00019 0.00000 0.00000 -0.00000 -0.00000 0.00019 D109 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D110 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D111 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D112 -3.14090 -0.00000 0.00000 -0.00000 -0.00000 -3.14090 D113 -3.14117 -0.00000 0.00000 -0.00000 -0.00000 -3.14117 D114 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D115 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D116 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D117 0.00007 -0.00000 0.00000 -0.00000 -0.00000 0.00007 D118 -3.14079 -0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D120 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D121 3.13842 0.00000 0.00000 0.00000 0.00000 3.13842 D122 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D123 -0.00389 -0.00000 0.00000 0.00000 0.00000 -0.00389 D124 3.14058 -0.00000 0.00000 -0.00000 -0.00000 3.14058 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 0.000017 0.000004 NO Predicted change in Energy=-6.966698D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963929 7.975238 6.692539 2 9 0 -2.001261 10.812197 2.800646 3 9 0 2.380786 9.369806 -0.041612 4 8 0 1.081695 8.427958 4.472778 5 7 0 1.113063 11.199953 5.092888 6 7 0 2.115473 10.928009 5.952833 7 7 0 2.702498 12.609289 4.559572 8 7 0 -0.488441 7.381191 6.490049 9 7 0 3.763519 4.213862 11.973991 10 6 0 3.041953 11.797875 5.593181 11 6 0 1.480435 12.199211 4.271076 12 6 0 -0.110828 10.433502 5.113687 13 6 0 -0.055747 9.193712 4.181044 14 6 0 -1.351871 8.340596 4.376923 15 6 0 -1.362352 7.116078 3.454842 16 6 0 -1.474213 7.892844 5.806632 17 6 0 -2.183560 7.277739 8.049045 18 6 0 -0.863940 7.032999 7.768805 19 6 0 2.979739 4.694529 11.262892 20 6 0 0.123598 6.439556 8.679949 21 6 0 -0.114778 6.363641 10.059694 22 6 0 0.815688 5.790151 10.909668 23 6 0 2.015253 5.284742 10.389202 24 6 0 2.268881 5.362442 9.013684 25 6 0 1.328768 5.935273 8.172203 26 6 0 0.065413 9.648017 2.731832 27 6 0 1.181925 9.294126 1.974003 28 6 0 1.294463 9.726218 0.661786 29 6 0 0.328215 10.510798 0.052513 30 6 0 -0.790364 10.871019 0.796337 31 6 0 -0.900857 10.438656 2.107409 32 1 0 3.995474 11.851805 6.101322 33 1 0 0.834203 12.593222 3.499010 34 1 0 0.907116 7.988423 5.327388 35 1 0 -2.211777 8.973385 4.140056 36 1 0 -2.733603 7.070144 8.955699 37 1 0 -1.028485 6.771438 10.479520 38 1 0 0.624272 5.738255 11.976019 39 1 0 3.197565 4.971638 8.611801 40 1 0 1.519914 5.989511 7.106332 41 1 0 1.956951 8.682328 2.418509 42 1 0 0.450731 10.829922 -0.976327 43 1 0 -1.578966 11.482781 0.372260 44 1 0 -0.940220 11.085500 4.834443 45 1 0 -0.254944 10.108843 6.145722 46 1 0 -0.479323 6.499206 3.636944 47 1 0 -2.254902 6.511471 3.634829 48 1 0 -1.362593 7.423915 2.406347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911405 0.000000 3 F 8.709742 5.418604 0.000000 4 O 4.636741 4.240901 4.791079 0.000000 5 N 5.438707 3.886354 5.596396 2.840682 0.000000 6 N 5.921685 5.186251 6.199335 3.083750 1.348438 7 N 7.624459 5.333734 5.636369 4.485317 2.190196 8 N 2.553808 5.260430 7.406055 2.762323 4.370333 9 N 9.343459 12.685463 13.148020 9.012157 10.157753 10 C 7.203594 5.848404 6.171188 4.056385 2.080486 11 C 6.592253 4.025938 5.235976 3.797634 1.344936 12 C 4.083629 3.011197 5.823804 2.419728 1.444226 13 C 4.031105 2.882710 4.878374 1.401878 2.494510 14 C 2.845048 3.002527 5.874986 2.437019 3.842451 15 C 3.712935 3.807555 5.596031 2.954756 5.048654 16 C 1.735187 4.223310 7.158519 2.932265 4.259155 17 C 1.713355 6.330190 9.522013 4.977406 5.915264 18 C 2.540889 6.344954 8.774482 4.073720 5.332220 19 C 8.184031 11.569175 12.247807 7.977888 9.158273 20 C 3.980067 7.628972 9.473484 4.750998 6.042138 21 C 4.696023 8.720220 10.830570 6.075078 7.040360 22 C 6.069949 9.945470 11.627296 6.961490 7.949171 23 C 6.759906 10.211333 11.208178 6.764274 7.990908 24 C 6.292592 9.302461 9.903024 5.605946 7.126366 25 C 4.977761 7.982925 8.964905 4.467692 6.102914 26 C 5.259497 2.373014 3.623582 2.356324 3.013413 27 C 6.418112 3.622230 2.346423 2.646540 3.655730 28 C 7.587479 4.076257 1.342347 4.031676 4.673271 29 C 7.833085 3.615181 2.350270 4.944158 5.147455 30 C 6.919186 2.342432 3.607214 4.794723 4.710794 31 C 5.598939 1.353145 4.065700 3.683530 3.680833 32 H 7.988154 6.923588 6.819324 4.781735 3.122521 33 H 6.778659 3.420470 5.031733 4.284729 2.135277 34 H 4.104729 4.776692 5.736383 0.976743 3.226659 35 H 2.842042 2.284636 6.223756 3.354870 4.113399 36 H 2.448293 7.240439 10.601747 6.041253 6.839114 37 H 4.419989 8.731502 11.360849 6.578592 7.294778 38 H 6.767158 10.808597 12.676631 7.983881 8.800372 39 H 7.118229 9.742148 9.741282 5.792631 7.451161 40 H 4.921299 7.361786 7.953653 3.615752 5.600731 41 H 6.556094 4.511077 2.589298 2.247398 3.768671 42 H 8.866828 4.503122 2.594368 5.988346 6.116451 43 H 7.359818 2.554423 4.507282 5.764140 5.441631 44 H 4.149898 2.310158 6.143989 3.358791 2.072647 45 H 3.491402 3.838471 6.765822 2.722263 2.042161 46 H 4.205782 4.649471 5.472874 2.618297 5.172280 47 H 3.463369 4.388215 6.570837 3.938014 5.954073 48 H 4.608653 3.470421 4.877692 3.354516 5.254031 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432706 6.421981 0.000000 9 N 9.167888 11.250891 7.627893 0.000000 10 C 1.320751 1.357191 5.724959 9.937437 0.000000 11 C 2.201712 1.320922 5.658059 11.327540 2.085035 12 C 2.430045 3.599430 3.369506 10.037841 3.468639 13 C 3.295636 4.406514 2.967147 10.005784 4.286204 14 C 4.604419 5.890077 2.476140 10.045526 5.721691 15 C 5.732891 6.922341 3.169620 10.357283 6.774188 16 C 4.703132 6.422222 1.304069 8.888479 5.974160 17 C 6.016665 8.029658 2.305341 7.756307 7.332727 18 C 5.229317 7.356199 1.377481 6.858899 6.534017 19 C 8.234072 10.375682 6.482781 1.162331 9.088840 20 C 5.617022 7.854543 2.461083 5.390125 6.837874 21 C 6.532517 8.786154 3.730602 4.829831 7.710097 22 C 7.256531 9.507071 4.874956 3.508159 8.325505 23 C 7.178988 9.386473 5.085958 2.591288 8.153333 24 C 6.353572 8.517272 4.248165 3.509501 7.328867 25 C 5.520137 7.712375 2.867502 4.831652 6.629967 26 C 4.026906 4.366232 4.423737 11.341231 4.654997 27 C 4.401383 4.470751 5.181131 11.509712 4.777752 28 C 5.487580 5.048505 6.530433 12.823740 5.627090 29 C 6.179169 5.509489 7.204390 13.913100 6.302376 30 C 5.919171 5.420665 6.684940 13.783887 6.209302 31 C 4.911721 4.869181 5.359638 12.563993 5.435424 32 H 2.099964 2.150013 6.343736 9.637438 1.081812 33 H 3.230455 2.148390 6.153127 12.272729 3.145201 34 H 3.239208 5.016507 1.915226 8.159882 4.374940 35 H 5.082500 6.127470 3.320759 10.942018 6.139300 36 H 6.885773 8.919600 3.349169 7.712395 8.186271 37 H 6.903076 9.112987 4.071772 5.633643 8.106162 38 H 8.089252 10.321522 5.833801 3.489793 9.127146 39 H 6.612064 8.660217 4.888191 3.492685 7.465508 40 H 5.106271 7.190685 2.519934 5.646309 6.192198 41 H 4.190424 4.534425 4.924463 10.702247 4.578471 42 H 7.127008 6.235606 8.277836 14.915011 7.128099 43 H 6.715612 6.093730 7.445780 14.696241 6.979269 44 H 3.257739 3.958141 4.082529 10.968944 4.115929 45 H 2.515375 4.185040 2.759197 9.212360 3.745352 46 H 5.631216 6.950420 2.986334 9.629686 6.655985 47 H 6.631676 7.912923 3.468297 10.537648 7.735495 48 H 6.078913 6.931771 4.176433 11.319067 6.977640 11 12 13 14 15 11 C 0.000000 12 C 2.521872 0.000000 13 C 3.376534 1.552397 0.000000 14 C 4.787700 2.542295 1.564006 0.000000 15 C 5.880979 3.914509 2.559521 1.532902 0.000000 16 C 5.443590 2.965457 2.519294 1.503169 2.479273 17 C 7.205469 4.782404 4.812480 3.912269 4.669819 18 C 6.664829 4.379526 4.265429 3.667799 4.343454 19 C 10.365985 8.961034 8.922409 8.914775 9.256527 20 C 7.379214 5.359551 5.278038 4.930212 5.474255 21 C 8.372973 6.405214 6.524669 6.142689 6.763628 22 C 9.251424 7.484153 7.590653 7.340289 7.878856 23 C 9.248101 7.672093 7.623012 7.538120 7.927632 24 C 8.357954 6.825587 6.590670 6.593845 6.867446 25 C 7.380969 5.626813 5.335134 5.232165 5.557870 26 C 3.298507 2.514215 1.523577 2.534634 2.995325 27 C 3.715530 3.581480 2.532380 3.619858 3.661984 28 C 4.379184 4.721707 3.806811 4.767104 4.655391 29 C 4.687709 5.080769 4.350507 5.121815 5.094898 30 C 4.358260 4.392346 3.848281 4.420286 4.636206 31 C 3.667636 3.108356 2.562043 3.123454 3.614980 32 H 3.129842 4.455190 5.212035 6.625423 7.624779 33 H 1.081178 2.857386 3.579644 4.861530 5.901348 34 H 4.378952 2.657121 1.921960 2.475971 3.068860 35 H 4.904645 2.737496 2.167646 1.093602 2.154212 36 H 8.124724 5.740400 5.871779 4.948578 5.669380 37 H 8.619755 6.560867 6.817949 6.309400 7.041047 38 H 10.091735 8.347294 8.553610 8.271854 8.857512 39 H 8.603967 7.281087 6.931201 7.069755 7.210110 40 H 6.826463 5.136050 4.615941 4.606997 4.786437 41 H 4.003440 3.821819 2.723783 3.860112 3.813777 42 H 5.520007 6.128684 5.434352 6.172796 6.059304 43 H 5.007391 5.073218 4.697539 5.095314 5.349517 44 H 2.723473 1.091316 2.188170 2.813055 4.223483 45 H 3.300829 1.091452 2.176489 2.731043 4.174186 46 H 6.060761 4.218441 2.781335 2.167862 1.092443 47 H 6.834320 4.708121 3.511275 2.170683 1.092973 48 H 5.862036 4.237242 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735482 6.607681 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719647 3.026243 2.501491 3.716134 1.402242 22 C 5.975445 4.403587 3.772379 2.451178 2.423296 23 C 6.322857 5.203691 4.267626 1.428957 2.798839 24 C 5.540656 4.941976 3.762320 2.451604 2.423591 25 C 4.157489 3.762158 2.485095 3.717191 1.401621 26 C 3.860761 6.240901 5.750922 10.286365 6.758528 27 C 4.869056 7.231766 6.548129 10.520071 7.364669 28 C 6.123420 8.524277 7.900751 11.855020 8.744371 29 C 6.573607 8.983663 8.547367 12.904733 9.541988 30 C 5.868580 8.213064 7.959342 12.724444 9.089804 31 C 4.527047 6.851260 6.606911 11.483766 7.761482 32 H 6.758527 7.930710 7.043812 8.882574 7.136749 33 H 5.722539 7.619978 7.213246 11.281424 8.075562 34 H 2.430955 4.179087 3.163857 7.097584 3.775255 35 H 2.118737 4.261010 4.330079 9.797716 5.699552 36 H 3.489918 1.080586 2.214891 6.603709 2.938925 37 H 4.826190 2.738203 2.728272 4.581820 2.162382 38 H 6.863471 5.067056 4.646696 2.673227 3.406842 39 H 6.182874 5.881437 4.632027 2.674419 3.407154 40 H 3.778451 4.032860 2.685237 4.591847 2.151397 41 H 4.886261 7.128788 6.269240 9.755600 6.899046 42 H 7.638087 10.050613 9.624049 13.922550 10.612540 43 H 6.513910 8.773878 8.661449 13.618664 9.866638 44 H 3.379846 5.136011 5.003905 9.876009 6.124086 45 H 2.551912 3.918846 3.530736 8.121786 4.475408 46 H 2.763979 4.793451 4.183914 8.566040 5.079268 47 H 2.689683 4.480798 4.392781 9.428154 5.578142 48 H 3.434282 5.703980 5.399762 10.234441 6.521948 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426822 1.400862 0.000000 25 C 2.414528 2.788911 2.410298 1.385655 0.000000 26 C 8.032257 9.073205 9.026370 7.917265 6.706576 27 C 8.697562 9.605108 9.358695 8.136137 7.051322 28 C 10.080356 10.988219 10.717690 9.473449 8.413015 29 C 10.841532 11.849048 11.704909 10.515433 9.373681 30 C 10.323888 11.431277 11.449936 10.355105 9.124457 31 C 8.970090 10.101233 10.181092 9.138481 7.876130 32 H 7.917248 8.365099 8.089098 7.319482 6.812138 33 H 9.096747 10.059820 10.113531 9.206200 8.149332 34 H 5.106750 6.000217 5.844640 4.726410 3.533580 35 H 6.800756 8.070079 8.397958 7.541051 6.166343 36 H 2.928515 4.248982 5.272023 5.286252 4.290065 37 H 1.085087 2.132821 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158354 3.409018 3.873519 39 H 3.873716 3.409324 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394009 2.142933 1.084233 41 H 8.249610 9.042508 8.664810 7.390214 6.406709 42 H 11.918944 12.915470 12.742527 11.532533 10.412691 43 H 11.054222 12.213819 12.315568 11.266707 10.003443 44 H 7.090879 8.248170 8.557977 7.779318 6.543225 45 H 5.418982 6.518630 6.814167 6.092883 4.902393 46 H 6.434515 7.421073 7.300056 6.144443 4.914853 47 H 6.773542 7.929194 8.084592 7.121584 5.810547 48 H 7.826554 8.928637 8.928151 7.816276 6.534873 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395957 2.380279 2.723385 2.395500 1.384939 32 H 5.626323 5.611821 6.434448 7.199664 7.211730 33 H 3.139081 3.651107 4.059727 4.058429 3.592999 34 H 3.193686 3.609097 4.993778 5.875526 5.632160 35 H 2.761126 4.038796 4.995883 5.052049 4.099010 36 H 7.294960 8.307921 9.595262 10.023949 9.208584 37 H 8.336545 9.142959 10.512599 11.160015 10.517952 38 H 10.052539 10.629936 12.015194 12.846587 12.382720 39 H 8.139590 8.173560 9.456775 10.591358 10.572973 40 H 5.885276 6.113552 7.452918 8.462773 8.305572 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411440 3.870182 3.380227 2.164331 1.084429 44 H 2.738362 3.986808 4.924685 4.980568 4.046573 45 H 3.459715 4.486824 5.711446 6.134234 5.429871 46 H 3.321291 3.651945 4.734078 5.439957 5.222887 47 H 4.004646 4.723695 5.636629 5.958196 5.404403 48 H 2.663038 3.187347 3.924798 4.234172 3.847350 31 32 33 34 35 31 C 0.000000 32 H 6.474750 0.000000 33 H 3.096633 4.161173 0.000000 34 H 4.431781 5.006260 4.955044 0.000000 35 H 2.827930 7.117712 4.774112 3.479570 0.000000 36 H 7.848880 8.734543 8.544536 5.221371 5.204330 37 H 9.140954 8.379673 9.278486 5.636672 6.814511 38 H 11.036723 9.124284 10.903867 7.024781 8.939327 39 H 9.433582 7.367216 9.477060 5.013433 8.079076 40 H 7.116478 6.442432 7.555922 2.745143 5.623861 41 H 3.368759 5.269181 4.209885 3.169422 4.519594 42 H 3.389588 7.981388 4.825444 6.929591 6.059130 43 H 2.135596 8.002044 4.102807 6.553201 4.570974 44 H 2.802975 5.152988 2.684247 3.639717 2.561262 45 H 4.102920 4.594120 3.789915 2.552692 3.023435 46 H 4.246933 7.399140 6.235495 2.645294 3.062039 47 H 4.425973 8.583120 6.822661 3.878725 2.513590 48 H 3.064512 7.871971 5.722024 3.742022 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306228 0.000000 38 H 4.708671 2.457352 0.000000 39 H 6.300853 4.958543 4.304358 0.000000 40 H 4.762388 4.299320 4.957738 2.473261 0.000000 41 H 8.205808 8.805920 10.089083 7.325654 5.423831 42 H 11.086977 12.243195 13.918278 11.567057 9.481672 43 H 9.720082 11.164968 13.133966 11.536909 9.226418 44 H 6.026945 7.105338 9.057747 8.292709 6.097774 45 H 4.824254 5.524351 7.339444 6.662751 4.587133 46 H 5.804904 6.869974 8.446132 6.371983 4.036506 47 H 5.371492 6.958554 8.857932 7.541269 5.154901 48 H 6.700660 8.106385 9.918049 8.081854 5.697035 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953018 2.522812 0.000000 44 H 4.472759 5.980394 4.525141 0.000000 45 H 4.562843 7.193157 6.080592 1.772827 0.000000 46 H 3.490850 6.395497 6.058333 4.762408 4.401567 47 H 4.892010 6.872571 5.984578 4.908076 4.821359 48 H 3.550087 5.131424 4.545187 4.413758 4.734834 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305668 0.0724291 0.0656208 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9869130855 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= -0.000020 -0.000003 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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2934. Iteration 1 A*A^-1 deviation from orthogonality is 3.59D-15 for 2856 2396. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 370. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3112 1481. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 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 -0.000000084 0.000000016 -0.000000040 2 9 0.000000200 0.000000700 0.000000392 3 9 0.000000119 0.000000855 0.000000168 4 8 0.000000000 0.000000103 -0.000000085 5 7 0.000000051 -0.000000023 0.000000571 6 7 0.000000294 -0.000000247 0.000000456 7 7 0.000000372 -0.000000035 0.000000819 8 7 -0.000000133 -0.000000092 -0.000000337 9 7 -0.000000437 -0.000001492 -0.000000795 10 6 0.000000255 -0.000000258 0.000000577 11 6 0.000000372 0.000000104 0.000000707 12 6 0.000000297 0.000000067 0.000000314 13 6 0.000000099 0.000000365 0.000000149 14 6 -0.000000009 0.000000293 -0.000000039 15 6 -0.000000124 0.000000527 -0.000000249 16 6 0.000000006 0.000000054 -0.000000146 17 6 -0.000000176 -0.000000203 -0.000000336 18 6 -0.000000198 -0.000000365 -0.000000155 19 6 -0.000000393 -0.000001299 -0.000000722 20 6 -0.000000208 -0.000000569 -0.000000362 21 6 -0.000000230 -0.000000812 -0.000000441 22 6 -0.000000177 -0.000001087 -0.000000534 23 6 -0.000000347 -0.000001053 -0.000000523 24 6 -0.000000336 -0.000000826 -0.000000563 25 6 -0.000000195 -0.000000617 -0.000000476 26 6 0.000000159 0.000000519 0.000000184 27 6 0.000000100 0.000000560 0.000000154 28 6 0.000000102 0.000000824 0.000000230 29 6 0.000000239 0.000001003 0.000000366 30 6 0.000000238 0.000000953 0.000000453 31 6 0.000000169 0.000000755 0.000000305 32 1 0.000000266 -0.000000432 0.000000643 33 1 0.000000340 0.000000353 0.000000752 34 1 -0.000000046 -0.000000040 -0.000000040 35 1 0.000000061 0.000000480 0.000000062 36 1 -0.000000123 -0.000000400 -0.000000283 37 1 -0.000000182 -0.000000800 -0.000000338 38 1 -0.000000282 -0.000001228 -0.000000523 39 1 -0.000000336 -0.000000839 -0.000000625 40 1 -0.000000242 -0.000000414 -0.000000473 41 1 0.000000030 0.000000435 0.000000056 42 1 0.000000253 0.000001187 0.000000433 43 1 0.000000285 0.000001114 0.000000538 44 1 0.000000227 0.000000223 0.000000448 45 1 0.000000099 -0.000000043 0.000000320 46 1 -0.000000151 0.000000421 -0.000000384 47 1 -0.000000157 0.000000554 -0.000000402 48 1 -0.000000067 0.000000712 -0.000000224 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001492 RMS 0.000000479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000096 RMS 0.000000026 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= 2.77D-11 DEPred=-6.97D-12 R=-3.98D+00 Trust test=-3.98D+00 RLast= 5.68D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00208 0.00314 0.00342 0.00420 0.00693 Eigenvalues --- 0.00849 0.00956 0.01331 0.01483 0.01655 Eigenvalues --- 0.01805 0.01915 0.02037 0.02072 0.02078 Eigenvalues --- 0.02139 0.02150 0.02169 0.02184 0.02194 Eigenvalues --- 0.02203 0.02211 0.02219 0.02236 0.02242 Eigenvalues --- 0.02261 0.02269 0.02286 0.02295 0.02405 Eigenvalues --- 0.02449 0.02500 0.03199 0.04546 0.04780 Eigenvalues --- 0.04888 0.05064 0.05448 0.05546 0.05598 Eigenvalues --- 0.05845 0.05929 0.06537 0.06701 0.07449 Eigenvalues --- 0.07472 0.08510 0.08659 0.09840 0.12720 Eigenvalues --- 0.14921 0.15364 0.15819 0.15903 0.15961 Eigenvalues --- 0.15993 0.16001 0.16002 0.16010 0.16019 Eigenvalues --- 0.16028 0.16098 0.16137 0.16943 0.18126 Eigenvalues --- 0.19091 0.19489 0.20764 0.21668 0.22109 Eigenvalues --- 0.22191 0.22859 0.23070 0.23505 0.23795 Eigenvalues --- 0.24234 0.24562 0.24804 0.24900 0.25010 Eigenvalues --- 0.25114 0.25378 0.25755 0.26233 0.26706 Eigenvalues --- 0.27493 0.28591 0.29548 0.29970 0.30756 Eigenvalues --- 0.32719 0.33564 0.34462 0.34500 0.34552 Eigenvalues --- 0.34685 0.34731 0.34786 0.35066 0.35349 Eigenvalues --- 0.35419 0.35446 0.35482 0.35496 0.35556 Eigenvalues --- 0.35679 0.35915 0.35996 0.36440 0.37006 Eigenvalues --- 0.39749 0.40964 0.41539 0.42242 0.42531 Eigenvalues --- 0.42975 0.44035 0.45490 0.45689 0.46795 Eigenvalues --- 0.46915 0.46964 0.47452 0.47718 0.47839 Eigenvalues --- 0.48076 0.48761 0.49269 0.51544 0.51823 Eigenvalues --- 0.52971 0.54203 0.54352 0.56791 0.59576 Eigenvalues --- 0.62415 0.68012 1.26607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 264 263 262 261 260 259 258 257 256 255 RFO step: Lambda=-1.25113957D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08477189D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001329 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 0.00000 0.00000 0.00000 0.00000 3.27903 R2 3.23777 -0.00000 0.00000 -0.00000 -0.00000 3.23777 R3 2.55707 0.00000 0.00000 0.00000 0.00000 2.55707 R4 2.53667 0.00000 0.00000 0.00000 0.00000 2.53667 R5 2.64916 0.00000 0.00000 0.00000 0.00000 2.64916 R6 1.84578 0.00000 0.00000 0.00000 0.00000 1.84578 R7 2.54818 0.00000 0.00000 0.00000 0.00000 2.54818 R8 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R9 2.72919 -0.00000 0.00000 -0.00000 -0.00000 2.72919 R10 2.49586 -0.00000 0.00000 -0.00000 -0.00000 2.49586 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49618 -0.00000 0.00000 -0.00000 -0.00000 2.49618 R13 2.46433 -0.00000 0.00000 -0.00000 -0.00000 2.46433 R14 2.60306 0.00000 0.00000 0.00000 0.00000 2.60306 R15 2.19649 -0.00000 0.00000 -0.00000 -0.00000 2.19649 R16 2.04433 -0.00000 0.00000 -0.00000 -0.00000 2.04433 R17 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R18 2.93360 -0.00000 0.00000 -0.00000 -0.00000 2.93360 R19 2.06229 0.00000 0.00000 0.00000 0.00000 2.06229 R20 2.06255 0.00000 0.00000 0.00000 0.00000 2.06255 R21 2.95554 0.00000 0.00000 0.00000 0.00000 2.95554 R22 2.87914 0.00000 0.00000 0.00000 0.00000 2.87914 R23 2.89676 -0.00000 0.00000 -0.00000 -0.00000 2.89676 R24 2.84058 0.00000 0.00000 -0.00000 -0.00000 2.84058 R25 2.06661 0.00000 0.00000 -0.00000 -0.00000 2.06661 R26 2.06442 0.00000 0.00000 -0.00000 -0.00000 2.06442 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59095 -0.00000 0.00000 -0.00000 -0.00000 2.59094 R30 2.04201 -0.00000 0.00000 0.00000 0.00000 2.04201 R31 2.77577 0.00000 0.00000 -0.00000 -0.00000 2.77577 R32 2.70034 -0.00000 0.00000 -0.00000 -0.00000 2.70034 R33 2.64985 -0.00000 0.00000 -0.00000 -0.00000 2.64985 R34 2.64868 0.00000 0.00000 0.00000 0.00000 2.64868 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05052 0.00000 0.00000 0.00000 0.00000 2.05052 R37 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64725 -0.00000 0.00000 0.00000 0.00000 2.64725 R40 2.61851 -0.00000 0.00000 -0.00000 -0.00000 2.61851 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 2.63625 -0.00000 0.00000 -0.00000 -0.00000 2.63625 R44 2.63798 0.00000 0.00000 0.00000 0.00000 2.63798 R45 2.61936 0.00000 0.00000 0.00000 0.00000 2.61936 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61876 -0.00000 0.00000 -0.00000 -0.00000 2.61876 R48 2.62818 0.00000 0.00000 0.00000 0.00000 2.62818 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61715 -0.00000 0.00000 -0.00000 -0.00000 2.61715 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56465 0.00000 0.00000 -0.00000 -0.00000 1.56465 A2 1.85758 0.00000 0.00000 0.00000 0.00000 1.85758 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.11036 0.00000 0.00000 0.00000 0.00000 2.11036 A5 2.25826 -0.00000 0.00000 -0.00000 -0.00000 2.25826 A6 1.78747 -0.00000 0.00000 -0.00000 -0.00000 1.78747 A7 1.78454 -0.00000 0.00000 -0.00000 -0.00000 1.78454 A8 1.96018 0.00000 0.00000 -0.00000 -0.00000 1.96018 A9 2.01053 0.00000 0.00000 0.00000 0.00000 2.01053 A10 2.12142 -0.00000 0.00000 -0.00000 -0.00000 2.12142 A11 2.15121 -0.00000 0.00000 -0.00000 -0.00000 2.15121 A12 1.92827 0.00000 0.00000 0.00000 0.00000 1.92827 A13 2.14580 -0.00000 0.00000 -0.00000 -0.00000 2.14580 A14 2.20906 -0.00000 0.00000 -0.00000 -0.00000 2.20906 A15 1.96613 0.00000 0.00000 0.00000 0.00000 1.96613 A16 1.90001 -0.00000 0.00000 -0.00000 -0.00000 1.90001 A17 1.85811 -0.00000 0.00000 0.00000 0.00000 1.85811 A18 1.92877 -0.00000 0.00000 -0.00000 -0.00000 1.92877 A19 1.91261 -0.00000 0.00000 0.00000 0.00000 1.91261 A20 1.89580 -0.00000 0.00000 -0.00000 -0.00000 1.89580 A21 1.91772 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000078 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-4.359685D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963929 7.975236 6.692538 2 9 0 -2.001262 10.812193 2.800645 3 9 0 2.380793 9.369815 -0.041608 4 8 0 1.081695 8.427955 4.472778 5 7 0 1.113059 11.199951 5.092891 6 7 0 2.115474 10.928002 5.952828 7 7 0 2.702488 12.609296 4.559579 8 7 0 -0.488442 7.381186 6.490046 9 7 0 3.763520 4.213865 11.973990 10 6 0 3.041950 11.797874 5.593178 11 6 0 1.480423 12.199217 4.271086 12 6 0 -0.110830 10.433497 5.113689 13 6 0 -0.055747 9.193709 4.181044 14 6 0 -1.351871 8.340592 4.376921 15 6 0 -1.362348 7.116074 3.454838 16 6 0 -1.474214 7.892839 5.806629 17 6 0 -2.183560 7.277740 8.049043 18 6 0 -0.863940 7.032997 7.768803 19 6 0 2.979740 4.694531 11.262891 20 6 0 0.123598 6.439555 8.679947 21 6 0 -0.114767 6.363664 10.059695 22 6 0 0.815699 5.790175 10.909670 23 6 0 2.015252 5.284743 10.389201 24 6 0 2.268871 5.362420 9.013680 25 6 0 1.328757 5.935251 8.172199 26 6 0 0.065415 9.648017 2.731833 27 6 0 1.181928 9.294130 1.974005 28 6 0 1.294468 9.726224 0.661789 29 6 0 0.328220 10.510803 0.052516 30 6 0 -0.790361 10.871021 0.796338 31 6 0 -0.900856 10.438656 2.107409 32 1 0 3.995474 11.851802 6.101314 33 1 0 0.834186 12.593234 3.499027 34 1 0 0.907117 7.988419 5.327388 35 1 0 -2.211777 8.973380 4.140052 36 1 0 -2.733602 7.070145 8.955699 37 1 0 -1.028466 6.771479 10.479523 38 1 0 0.624291 5.738297 11.976024 39 1 0 3.197546 4.971599 8.611795 40 1 0 1.519895 5.989472 7.106324 41 1 0 1.956954 8.682332 2.418512 42 1 0 0.450738 10.829930 -0.976323 43 1 0 -1.578964 11.482782 0.372261 44 1 0 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6.330188 9.522013 4.977405 5.915258 18 C 2.540889 6.344952 8.774482 4.073719 5.332217 19 C 8.184030 11.569173 12.247804 7.977886 9.158268 20 C 3.980067 7.628970 9.473483 4.750996 6.042133 21 C 4.696024 8.720211 10.830563 6.075070 7.040339 22 C 6.069950 9.945462 11.627288 6.961482 7.949152 23 C 6.759905 10.211330 11.208176 6.764272 7.990903 24 C 6.292591 9.302465 9.903028 5.605950 7.126377 25 C 4.977760 7.982930 8.964911 4.467698 6.102928 26 C 5.259496 2.373014 3.623582 2.356324 3.013412 27 C 6.418113 3.622230 2.346423 2.646539 3.655729 28 C 7.587479 4.076257 1.342347 4.031676 4.673270 29 C 7.833086 3.615181 2.350270 4.944157 5.147454 30 C 6.919186 2.342432 3.607214 4.794723 4.710793 31 C 5.598939 1.353145 4.065700 3.683530 3.680832 32 H 7.988153 6.923586 6.819306 4.781732 3.122521 33 H 6.778650 3.420469 5.031751 4.284740 2.135278 34 H 4.104730 4.776693 5.736383 0.976743 3.226661 35 H 2.842043 2.284636 6.223756 3.354870 4.113399 36 H 2.448293 7.240437 10.601748 6.041252 6.839107 37 H 4.419990 8.731487 11.360836 6.578578 7.294745 38 H 6.767159 10.808585 12.676620 7.983870 8.800345 39 H 7.118228 9.742156 9.741292 5.792641 7.451184 40 H 4.921297 7.361797 7.953666 3.615769 5.600761 41 H 6.556094 4.511077 2.589298 2.247397 3.768670 42 H 8.866829 4.503122 2.594367 5.988346 6.116449 43 H 7.359817 2.554423 4.507282 5.764140 5.441629 44 H 4.149892 2.310159 6.143989 3.358791 2.072647 45 H 3.491397 3.838473 6.765822 2.722265 2.042161 46 H 4.205786 4.649471 5.472876 2.618294 5.172280 47 H 3.463375 4.388216 6.570840 3.938013 5.954073 48 H 4.608656 3.470421 4.877695 3.354515 5.254031 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432707 6.421984 0.000000 9 N 9.167883 11.250891 7.627892 0.000000 10 C 1.320751 1.357191 5.724961 9.937435 0.000000 11 C 2.201712 1.320922 5.658060 11.327538 2.085035 12 C 2.430045 3.599429 3.369504 10.037836 3.468639 13 C 3.295632 4.406515 2.967146 10.005781 4.286202 14 C 4.604418 5.890078 2.476140 10.045524 5.721691 15 C 5.732887 6.922343 3.169619 10.357282 6.774186 16 C 4.703133 6.422223 1.304069 8.888479 5.974161 17 C 6.016663 8.029652 2.305341 7.756307 7.332724 18 C 5.229315 7.356197 1.377481 6.858899 6.534017 19 C 8.234068 10.375681 6.482780 1.162331 9.088839 20 C 5.617020 7.854541 2.461083 5.390125 6.837873 21 C 6.532497 8.786133 3.730600 4.829831 7.710077 22 C 7.256512 9.507053 4.874954 3.508159 8.325487 23 C 7.178985 9.386472 5.085958 2.591288 8.153332 24 C 6.353585 8.517291 4.248166 3.509500 7.328885 25 C 5.520153 7.712395 2.867504 4.831652 6.629987 26 C 4.026899 4.366232 4.423737 11.341228 4.654991 27 C 4.401373 4.470751 5.181131 11.509709 4.777743 28 C 5.487569 5.048503 6.530433 12.823736 5.627079 29 C 6.179159 5.509485 7.204390 13.913096 6.302366 30 C 5.919165 5.420662 6.684939 13.783884 6.209295 31 C 4.911716 4.869178 5.359638 12.563990 5.435419 32 H 2.099964 2.150013 6.343738 9.637438 1.081812 33 H 3.230455 2.148390 6.153128 12.272727 3.145201 34 H 3.239206 5.016512 1.915226 8.159879 4.374941 35 H 5.082500 6.127469 3.320759 10.942017 6.139299 36 H 6.885771 8.919593 3.349169 7.712393 8.186267 37 H 6.903044 9.112950 4.071768 5.633644 8.106128 38 H 8.089225 10.321491 5.833799 3.489793 9.127117 39 H 6.612089 8.660252 4.888194 3.492684 7.465540 40 H 5.106305 7.190724 2.519937 5.646308 6.192237 41 H 4.190412 4.534427 4.924463 10.702244 4.578462 42 H 7.126998 6.235602 8.277836 14.915007 7.128088 43 H 6.715607 6.093725 7.445779 14.696238 6.979262 44 H 3.257741 3.958139 4.082527 10.968938 4.115929 45 H 2.515380 4.185040 2.759196 9.212354 3.745354 46 H 5.631211 6.950423 2.986333 9.629685 6.655982 47 H 6.631673 7.912925 3.468296 10.537648 7.735494 48 H 6.078908 6.931772 4.176432 11.319066 6.977637 11 12 13 14 15 11 C 0.000000 12 C 2.521871 0.000000 13 C 3.376538 1.552397 0.000000 14 C 4.787701 2.542295 1.564006 0.000000 15 C 5.880982 3.914509 2.559521 1.532902 0.000000 16 C 5.443590 2.965456 2.519293 1.503169 2.479273 17 C 7.205462 4.782397 4.812478 3.912269 4.669823 18 C 6.664826 4.379522 4.265427 3.667799 4.343455 19 C 10.365983 8.961029 8.922406 8.914774 9.256526 20 C 7.379210 5.359546 5.278035 4.930212 5.474256 21 C 8.372952 6.405197 6.524659 6.142687 6.763632 22 C 9.251405 7.484137 7.590644 7.340286 7.878859 23 C 9.248099 7.672088 7.623009 7.538119 7.927632 24 C 8.357969 6.825594 6.590674 6.593846 6.867443 25 C 7.380986 5.626821 5.335139 5.232166 5.557867 26 C 3.298510 2.514215 1.523577 2.534634 2.995326 27 C 3.715537 3.581480 2.532379 3.619859 3.661985 28 C 4.379189 4.721706 3.806811 4.767105 4.655393 29 C 4.687712 5.080768 4.350507 5.121816 5.094899 30 C 4.358261 4.392346 3.848281 4.420287 4.636207 31 C 3.667637 3.108357 2.562043 3.123455 3.614981 32 H 3.129842 4.455190 5.212032 6.625422 7.624775 33 H 1.081178 2.857385 3.579650 4.861533 5.901355 34 H 4.378958 2.657121 1.921961 2.475972 3.068859 35 H 4.904645 2.737497 2.167647 1.093602 2.154212 36 H 8.124715 5.740394 5.871777 4.948579 5.669384 37 H 8.619720 6.560840 6.817934 6.309395 7.041053 38 H 10.091706 8.347272 8.553597 8.271851 8.857517 39 H 8.603996 7.281101 6.931211 7.069757 7.210105 40 H 6.826498 5.136071 4.615956 4.607000 4.786430 41 H 4.003447 3.821817 2.723782 3.860113 3.813778 42 H 5.520009 6.128684 5.434352 6.172797 6.059306 43 H 5.007390 5.073219 4.697539 5.095315 5.349518 44 H 2.723469 1.091316 2.188169 2.813054 4.223482 45 H 3.300827 1.091453 2.176489 2.731044 4.174186 46 H 6.060766 4.218440 2.781334 2.167862 1.092443 47 H 6.834323 4.708121 3.511275 2.170684 1.092973 48 H 5.862040 4.237242 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735481 6.607681 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719645 3.026245 2.501490 3.716134 1.402242 22 C 5.975444 4.403588 3.772379 2.451178 2.423296 23 C 6.322856 5.203691 4.267625 1.428957 2.798838 24 C 5.540657 4.941974 3.762319 2.451604 2.423591 25 C 4.157490 3.762156 2.485095 3.717191 1.401621 26 C 3.860761 6.240899 5.750921 10.286362 6.758526 27 C 4.869057 7.231766 6.548128 10.520068 7.364667 28 C 6.123421 8.524276 7.900750 11.855017 8.744370 29 C 6.573608 8.983662 8.547366 12.904731 9.541986 30 C 5.868580 8.213063 7.959341 12.724441 9.089802 31 C 4.527047 6.851258 6.606910 11.483764 7.761480 32 H 6.758529 7.930709 7.043813 8.882573 7.136749 33 H 5.722539 7.619969 7.213242 11.281422 8.075558 34 H 2.430956 4.179086 3.163856 7.097581 3.775253 35 H 2.118737 4.261010 4.330079 9.797715 5.699552 36 H 3.489918 1.080586 2.214890 6.603707 2.938924 37 H 4.826187 2.738207 2.728271 4.581821 2.162382 38 H 6.863469 5.067059 4.646696 2.673227 3.406842 39 H 6.182875 5.881435 4.632026 2.674418 3.407154 40 H 3.778453 4.032857 2.685236 4.591847 2.151397 41 H 4.886262 7.128788 6.269239 9.755597 6.899044 42 H 7.638088 10.050613 9.624048 13.922547 10.612538 43 H 6.513910 8.773877 8.661448 13.618662 9.866636 44 H 3.379843 5.136003 5.003900 9.876003 6.124080 45 H 2.551911 3.918838 3.530730 8.121780 4.475402 46 H 2.763979 4.793454 4.183916 8.566040 5.079270 47 H 2.689683 4.480804 4.392783 9.428154 5.578144 48 H 3.434282 5.703983 5.399763 10.234440 6.521949 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426822 1.400862 0.000000 25 C 2.414528 2.788912 2.410298 1.385655 0.000000 26 C 8.032248 9.073196 9.026367 7.917269 6.706582 27 C 8.697554 9.605100 9.358693 8.136142 7.051328 28 C 10.080347 10.988211 10.717688 9.473454 8.413020 29 C 10.841524 11.849041 11.704906 10.515437 9.373686 30 C 10.323879 11.431269 11.449934 10.355109 9.124461 31 C 8.970081 10.101224 10.181089 9.138485 7.876135 32 H 7.917229 8.365081 8.089098 7.319502 6.812159 33 H 9.096726 10.059801 10.113528 9.206214 8.149348 34 H 5.106742 6.000209 5.844637 4.726414 3.533586 35 H 6.800753 8.070076 8.397957 7.541053 6.166345 36 H 2.928518 4.248984 5.272021 5.286248 4.290061 37 H 1.085087 2.132821 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158353 3.409018 3.873519 39 H 3.873716 3.409324 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394009 2.142933 1.084233 41 H 8.249602 9.042500 8.664807 7.390219 6.406714 42 H 11.918936 12.915462 12.742525 11.532538 10.412696 43 H 11.054213 12.213811 12.315566 11.266711 10.003448 44 H 7.090861 8.248154 8.557971 7.779323 6.543232 45 H 5.418963 6.518614 6.814161 6.092890 4.902402 46 H 6.434520 7.421077 7.300056 6.144440 4.914849 47 H 6.773550 7.929200 8.084593 7.121578 5.810540 48 H 7.826556 8.928639 8.928150 7.816274 6.534871 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395957 2.380279 2.723385 2.395500 1.384939 32 H 5.626316 5.611809 6.434434 7.199651 7.211720 33 H 3.139092 3.651124 4.059744 4.058442 3.593007 34 H 3.193686 3.609097 4.993778 5.875527 5.632160 35 H 2.761126 4.038796 4.995883 5.052050 4.099010 36 H 7.294959 8.307920 9.595262 10.023949 9.208583 37 H 8.336531 9.142945 10.512585 11.160001 10.517937 38 H 10.052527 10.629924 12.015182 12.846575 12.382708 39 H 8.139600 8.173570 9.456784 10.591368 10.572982 40 H 5.885290 6.113566 7.452931 8.462785 8.305584 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411440 3.870182 3.380227 2.164331 1.084430 44 H 2.738362 3.986807 4.924685 4.980568 4.046574 45 H 3.459716 4.486824 5.711446 6.134234 5.429872 46 H 3.321291 3.651946 4.734080 5.439958 5.222887 47 H 4.004647 4.723697 5.636631 5.958198 5.404404 48 H 2.663039 3.187349 3.924801 4.234174 3.847352 31 32 33 34 35 31 C 0.000000 32 H 6.474743 0.000000 33 H 3.096639 4.161173 0.000000 34 H 4.431781 5.006260 4.955052 0.000000 35 H 2.827929 7.117711 4.774112 3.479570 0.000000 36 H 7.848879 8.734541 8.544524 5.221370 5.204331 37 H 9.140939 8.379640 9.278450 5.636659 6.814506 38 H 11.036711 9.124255 10.903838 7.024770 8.939323 39 H 9.433592 7.367252 9.477088 5.013442 8.079079 40 H 7.116490 6.442472 7.555956 2.745160 5.623865 41 H 3.368759 5.269167 4.209902 3.169421 4.519594 42 H 3.389588 7.981373 4.825457 6.929591 6.059130 43 H 2.135596 8.002035 4.102811 6.553201 4.570974 44 H 2.802975 5.152988 2.684241 3.639716 2.561261 45 H 4.102921 4.594123 3.789912 2.552692 3.023436 46 H 4.246933 7.399135 6.235504 2.645293 3.062039 47 H 4.425974 8.583117 6.822667 3.878724 2.513591 48 H 3.064513 7.871965 5.722033 3.742022 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306238 0.000000 38 H 4.708676 2.457353 0.000000 39 H 6.300848 4.958543 4.304358 0.000000 40 H 4.762382 4.299319 4.957738 2.473261 0.000000 41 H 8.205808 8.805906 10.089071 7.325665 5.423845 42 H 11.086977 12.243181 13.918266 11.567066 9.481683 43 H 9.720081 11.164953 13.133954 11.536918 9.226429 44 H 6.026938 7.105310 9.057725 8.292722 6.097792 45 H 4.824246 5.524321 7.339420 6.662765 4.587155 46 H 5.804908 6.869980 8.446137 6.371977 4.036496 47 H 5.371499 6.958567 8.857942 7.541259 5.154887 48 H 6.700663 8.106389 9.918052 8.081850 5.697030 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953018 2.522813 0.000000 44 H 4.472757 5.980394 4.525142 0.000000 45 H 4.562842 7.193157 6.080593 1.772827 0.000000 46 H 3.490851 6.395498 6.058334 4.762406 4.401566 47 H 4.892011 6.872574 5.984579 4.908075 4.821359 48 H 3.550089 5.131427 4.545188 4.413757 4.734834 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305668 0.0724291 0.0656209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9870754864 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= 0.000017 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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 621. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 3300 3034. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 621. Iteration 1 A^-1*A deviation from orthogonality is 3.83D-15 for 3047 2475. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 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 -0.000000108 0.000000099 -0.000000218 2 9 0.000000236 0.000000692 0.000000408 3 9 0.000000134 0.000000839 0.000000161 4 8 -0.000000043 0.000000101 0.000000098 5 7 0.000000412 -0.000000022 0.000000552 6 7 0.000000096 -0.000000188 0.000000378 7 7 0.000000433 0.000000017 0.000000736 8 7 -0.000000233 -0.000000075 -0.000000185 9 7 -0.000000398 -0.000001522 -0.000000753 10 6 0.000000262 -0.000000324 0.000000718 11 6 0.000000184 0.000000086 0.000000677 12 6 0.000000118 0.000000150 0.000000395 13 6 0.000000029 0.000000203 0.000000084 14 6 -0.000000042 0.000000398 -0.000000019 15 6 -0.000000094 0.000000521 -0.000000293 16 6 0.000000113 0.000000042 -0.000000060 17 6 -0.000000134 -0.000000306 -0.000000156 18 6 -0.000000001 -0.000000299 -0.000000502 19 6 -0.000000455 -0.000001255 -0.000000762 20 6 -0.000000203 -0.000000602 -0.000000382 21 6 -0.000000218 -0.000000828 -0.000000361 22 6 -0.000000282 -0.000001069 -0.000000496 23 6 -0.000000254 -0.000001092 -0.000000595 24 6 -0.000000281 -0.000000826 -0.000000524 25 6 -0.000000248 -0.000000578 -0.000000491 26 6 0.000000101 0.000000548 0.000000195 27 6 0.000000043 0.000000597 0.000000186 28 6 0.000000173 0.000000791 0.000000254 29 6 0.000000187 0.000001020 0.000000349 30 6 0.000000209 0.000000977 0.000000444 31 6 0.000000252 0.000000681 0.000000398 32 1 0.000000300 -0.000000424 0.000000651 33 1 0.000000378 0.000000319 0.000000751 34 1 -0.000000020 0.000000019 -0.000000192 35 1 0.000000054 0.000000446 0.000000062 36 1 -0.000000191 -0.000000390 -0.000000262 37 1 -0.000000204 -0.000000830 -0.000000338 38 1 -0.000000302 -0.000001246 -0.000000523 39 1 -0.000000335 -0.000000815 -0.000000647 40 1 -0.000000229 -0.000000397 -0.000000440 41 1 0.000000041 0.000000427 0.000000025 42 1 0.000000247 0.000001192 0.000000416 43 1 0.000000296 0.000001113 0.000000529 44 1 0.000000235 0.000000218 0.000000479 45 1 0.000000143 -0.000000078 0.000000247 46 1 -0.000000174 0.000000405 -0.000000387 47 1 -0.000000154 0.000000565 -0.000000395 48 1 -0.000000074 0.000000703 -0.000000214 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001522 RMS 0.000000480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000119 RMS 0.000000031 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= 5.00D-12 DEPred=-4.36D-12 R=-1.15D+00 Trust test=-1.15D+00 RLast= 4.48D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00208 0.00314 0.00342 0.00420 0.00693 Eigenvalues --- 0.00849 0.00956 0.01331 0.01483 0.01655 Eigenvalues --- 0.01805 0.01915 0.02037 0.02072 0.02078 Eigenvalues --- 0.02139 0.02150 0.02169 0.02184 0.02194 Eigenvalues --- 0.02203 0.02211 0.02219 0.02236 0.02242 Eigenvalues --- 0.02261 0.02269 0.02286 0.02295 0.02405 Eigenvalues --- 0.02449 0.02500 0.03199 0.04546 0.04780 Eigenvalues --- 0.04888 0.05064 0.05448 0.05546 0.05598 Eigenvalues --- 0.05845 0.05929 0.06537 0.06701 0.07449 Eigenvalues --- 0.07472 0.08510 0.08659 0.09840 0.12720 Eigenvalues --- 0.14921 0.15364 0.15819 0.15903 0.15961 Eigenvalues --- 0.15993 0.16001 0.16002 0.16010 0.16019 Eigenvalues --- 0.16028 0.16098 0.16137 0.16943 0.18126 Eigenvalues --- 0.19091 0.19489 0.20764 0.21668 0.22109 Eigenvalues --- 0.22191 0.22859 0.23070 0.23505 0.23795 Eigenvalues --- 0.24234 0.24562 0.24804 0.24900 0.25010 Eigenvalues --- 0.25114 0.25378 0.25755 0.26233 0.26706 Eigenvalues --- 0.27493 0.28591 0.29548 0.29970 0.30756 Eigenvalues --- 0.32719 0.33564 0.34462 0.34500 0.34552 Eigenvalues --- 0.34685 0.34731 0.34786 0.35066 0.35349 Eigenvalues --- 0.35419 0.35446 0.35482 0.35496 0.35556 Eigenvalues --- 0.35679 0.35915 0.35996 0.36440 0.37006 Eigenvalues --- 0.39749 0.40964 0.41539 0.42242 0.42531 Eigenvalues --- 0.42975 0.44035 0.45490 0.45689 0.46795 Eigenvalues --- 0.46915 0.46964 0.47452 0.47718 0.47839 Eigenvalues --- 0.48076 0.48761 0.49269 0.51544 0.51823 Eigenvalues --- 0.52971 0.54203 0.54352 0.56791 0.59576 Eigenvalues --- 0.62415 0.68012 1.26607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 265 264 263 262 261 260 259 258 257 256 RFO step: Lambda=-1.53764916D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08477192D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001439 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 0.00000 0.00000 -0.00000 -0.00000 3.27903 R2 3.23777 0.00000 0.00000 0.00000 0.00000 3.23777 R3 2.55707 -0.00000 0.00000 -0.00000 -0.00000 2.55707 R4 2.53667 0.00000 0.00000 -0.00000 -0.00000 2.53667 R5 2.64916 -0.00000 0.00000 0.00000 0.00000 2.64916 R6 1.84578 -0.00000 0.00000 -0.00000 -0.00000 1.84578 R7 2.54818 -0.00000 0.00000 -0.00000 -0.00000 2.54818 R8 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R9 2.72919 0.00000 0.00000 0.00000 0.00000 2.72919 R10 2.49586 -0.00000 0.00000 0.00000 0.00000 2.49586 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49618 0.00000 0.00000 0.00000 0.00000 2.49618 R13 2.46433 -0.00000 0.00000 -0.00000 -0.00000 2.46433 R14 2.60306 -0.00000 0.00000 -0.00000 -0.00000 2.60306 R15 2.19649 0.00000 0.00000 0.00000 0.00000 2.19649 R16 2.04433 0.00000 0.00000 0.00000 0.00000 2.04433 R17 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R18 2.93360 0.00000 0.00000 0.00000 0.00000 2.93360 R19 2.06229 -0.00000 0.00000 -0.00000 -0.00000 2.06229 R20 2.06255 -0.00000 0.00000 -0.00000 -0.00000 2.06255 R21 2.95554 -0.00000 0.00000 -0.00000 -0.00000 2.95554 R22 2.87914 -0.00000 0.00000 -0.00000 -0.00000 2.87914 R23 2.89676 0.00000 0.00000 0.00000 0.00000 2.89676 R24 2.84058 -0.00000 0.00000 0.00000 0.00000 2.84058 R25 2.06661 -0.00000 0.00000 -0.00000 -0.00000 2.06661 R26 2.06442 -0.00000 0.00000 -0.00000 -0.00000 2.06442 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06500 -0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59094 0.00000 0.00000 0.00000 0.00000 2.59095 R30 2.04201 0.00000 0.00000 0.00000 0.00000 2.04201 R31 2.77577 0.00000 0.00000 0.00000 0.00000 2.77577 R32 2.70034 -0.00000 0.00000 -0.00000 -0.00000 2.70034 R33 2.64985 0.00000 0.00000 0.00000 0.00000 2.64985 R34 2.64868 -0.00000 0.00000 -0.00000 -0.00000 2.64868 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05052 0.00000 0.00000 -0.00000 -0.00000 2.05052 R37 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64725 -0.00000 0.00000 -0.00000 -0.00000 2.64725 R40 2.61851 0.00000 0.00000 0.00000 0.00000 2.61851 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 2.63625 -0.00000 0.00000 -0.00000 -0.00000 2.63625 R44 2.63798 -0.00000 0.00000 -0.00000 -0.00000 2.63798 R45 2.61936 0.00000 0.00000 -0.00000 -0.00000 2.61936 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61876 0.00000 0.00000 0.00000 0.00000 2.61876 R48 2.62818 0.00000 0.00000 -0.00000 -0.00000 2.62818 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61715 0.00000 0.00000 0.00000 0.00000 2.61715 R51 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56465 -0.00000 0.00000 -0.00000 -0.00000 1.56465 A2 1.85758 0.00000 0.00000 -0.00000 -0.00000 1.85758 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.11036 -0.00000 0.00000 -0.00000 -0.00000 2.11036 A5 2.25826 -0.00000 0.00000 0.00000 0.00000 2.25826 A6 1.78747 0.00000 0.00000 0.00000 0.00000 1.78747 A7 1.78454 -0.00000 0.00000 0.00000 0.00000 1.78454 A8 1.96018 0.00000 0.00000 0.00000 0.00000 1.96018 A9 2.01053 -0.00000 0.00000 -0.00000 -0.00000 2.01053 A10 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A11 2.15121 -0.00000 0.00000 0.00000 0.00000 2.15121 A12 1.92827 -0.00000 0.00000 -0.00000 -0.00000 1.92827 A13 2.14580 0.00000 0.00000 0.00000 0.00000 2.14580 A14 2.20906 0.00000 0.00000 0.00000 0.00000 2.20906 A15 1.96613 -0.00000 0.00000 -0.00000 -0.00000 1.96613 A16 1.90001 0.00000 0.00000 0.00000 0.00000 1.90001 A17 1.85811 0.00000 0.00000 -0.00000 -0.00000 1.85811 A18 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A19 1.91261 0.00000 0.00000 -0.00000 -0.00000 1.91261 A20 1.89580 -0.00000 0.00000 0.00000 0.00000 1.89580 A21 1.91772 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-0.00000 0.01441 D103 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D104 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D105 -0.01260 0.00000 0.00000 0.00000 0.00000 -0.01260 D106 3.12606 0.00000 0.00000 0.00000 0.00000 3.12607 D107 -3.13848 0.00000 0.00000 -0.00000 -0.00000 -3.13848 D108 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D109 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D110 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D111 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D112 -3.14090 -0.00000 0.00000 -0.00000 -0.00000 -3.14090 D113 -3.14117 -0.00000 0.00000 -0.00000 -0.00000 -3.14117 D114 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D115 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D116 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D117 0.00007 -0.00000 0.00000 -0.00000 -0.00000 0.00007 D118 -3.14079 -0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D120 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D121 3.13842 0.00000 0.00000 0.00000 0.00000 3.13842 D122 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D123 -0.00389 -0.00000 0.00000 0.00000 0.00000 -0.00389 D124 3.14058 -0.00000 0.00000 -0.00000 -0.00000 3.14058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000083 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-4.938067D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963930 7.975236 6.692539 2 9 0 -2.001261 10.812197 2.800646 3 9 0 2.380786 9.369806 -0.041613 4 8 0 1.081694 8.427957 4.472778 5 7 0 1.113064 11.199951 5.092889 6 7 0 2.115473 10.928006 5.952833 7 7 0 2.702501 12.609286 4.559574 8 7 0 -0.488441 7.381191 6.490049 9 7 0 3.763520 4.213865 11.973991 10 6 0 3.041955 11.797872 5.593182 11 6 0 1.480437 12.199209 4.271077 12 6 0 -0.110828 10.433502 5.113687 13 6 0 -0.055747 9.193712 4.181044 14 6 0 -1.351872 8.340596 4.376923 15 6 0 -1.362353 7.116078 3.454842 16 6 0 -1.474214 7.892844 5.806632 17 6 0 -2.183561 7.277738 8.049044 18 6 0 -0.863940 7.032999 7.768805 19 6 0 2.979740 4.694532 11.262892 20 6 0 0.123598 6.439556 8.679949 21 6 0 -0.114778 6.363640 10.059694 22 6 0 0.815688 5.790151 10.909668 23 6 0 2.015253 5.284744 10.389202 24 6 0 2.268883 5.362445 9.013684 25 6 0 1.328769 5.935276 8.172203 26 6 0 0.065413 9.648017 2.731832 27 6 0 1.181924 9.294126 1.974002 28 6 0 1.294463 9.726218 0.661785 29 6 0 0.328215 10.510798 0.052513 30 6 0 -0.790364 10.871019 0.796337 31 6 0 -0.900857 10.438657 2.107409 32 1 0 3.995475 11.851801 6.101323 33 1 0 0.834205 12.593221 3.499010 34 1 0 0.907116 7.988423 5.327388 35 1 0 -2.211777 8.973385 4.140056 36 1 0 -2.733604 7.070142 8.955699 37 1 0 -1.028486 6.771435 10.479520 38 1 0 0.624271 5.738254 11.976019 39 1 0 3.197567 4.971643 8.611802 40 1 0 1.519916 5.989515 7.106332 41 1 0 1.956950 8.682328 2.418509 42 1 0 0.450731 10.829922 -0.976327 43 1 0 -1.578966 11.482782 0.372260 44 1 0 -0.940219 11.085501 4.834442 45 1 0 -0.254944 10.108844 6.145721 46 1 0 -0.479324 6.499206 3.636943 47 1 0 -2.254904 6.511472 3.634829 48 1 0 -1.362594 7.423916 2.406347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911406 0.000000 3 F 8.709742 5.418604 0.000000 4 O 4.636741 4.240900 4.791079 0.000000 5 N 5.438708 3.886355 5.596397 2.840682 0.000000 6 N 5.921685 5.186251 6.199336 3.083749 1.348438 7 N 7.624460 5.333735 5.636369 4.485316 2.190196 8 N 2.553808 5.260429 7.406055 2.762323 4.370332 9 N 9.343459 12.685462 13.148019 9.012157 10.157750 10 C 7.203595 5.848405 6.171188 4.056384 2.080486 11 C 6.592255 4.025940 5.235976 3.797634 1.344936 12 C 4.083630 3.011197 5.823804 2.419728 1.444226 13 C 4.031106 2.882710 4.878374 1.401878 2.494510 14 C 2.845047 3.002527 5.874986 2.437019 3.842451 15 C 3.712935 3.807554 5.596031 2.954757 5.048654 16 C 1.735187 4.223310 7.158519 2.932265 4.259155 17 C 1.713355 6.330191 9.522013 4.977406 5.915264 18 C 2.540889 6.344954 8.774482 4.073720 5.332220 19 C 8.184030 11.569175 12.247806 7.977888 9.158270 20 C 3.980067 7.628972 9.473484 4.750998 6.042136 21 C 4.696023 8.720220 10.830571 6.075079 7.040359 22 C 6.069949 9.945471 11.627296 6.961490 7.949170 23 C 6.759906 10.211332 11.208178 6.764274 7.990905 24 C 6.292592 9.302460 9.903023 5.605945 7.126362 25 C 4.977761 7.982925 8.964904 4.467691 6.102911 26 C 5.259497 2.373014 3.623582 2.356324 3.013414 27 C 6.418112 3.622230 2.346423 2.646540 3.655730 28 C 7.587479 4.076257 1.342347 4.031676 4.673272 29 C 7.833086 3.615181 2.350270 4.944157 5.147456 30 C 6.919187 2.342432 3.607214 4.794723 4.710795 31 C 5.598940 1.353145 4.065700 3.683530 3.680834 32 H 7.988154 6.923589 6.819324 4.781734 3.122521 33 H 6.778661 3.420472 5.031732 4.284728 2.135278 34 H 4.104730 4.776692 5.736383 0.976743 3.226658 35 H 2.842042 2.284636 6.223756 3.354870 4.113400 36 H 2.448293 7.240440 10.601747 6.041253 6.839114 37 H 4.419989 8.731503 11.360849 6.578592 7.294778 38 H 6.767158 10.808597 12.676631 7.983882 8.800372 39 H 7.118229 9.742147 9.741281 5.792629 7.451157 40 H 4.921299 7.361785 7.953652 3.615750 5.600726 41 H 6.556094 4.511077 2.589298 2.247398 3.768671 42 H 8.866829 4.503122 2.594368 5.988346 6.116452 43 H 7.359818 2.554423 4.507282 5.764140 5.441632 44 H 4.149901 2.310158 6.143988 3.358791 2.072647 45 H 3.491403 3.838470 6.765822 2.722264 2.042161 46 H 4.205781 4.649470 5.472873 2.618297 5.172280 47 H 3.463367 4.388215 6.570838 3.938014 5.954073 48 H 4.608652 3.470420 4.877693 3.354517 5.254031 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432704 6.421979 0.000000 9 N 9.167884 11.250887 7.627893 0.000000 10 C 1.320751 1.357191 5.724957 9.937431 0.000000 11 C 2.201712 1.320922 5.658057 11.327537 2.085035 12 C 2.430045 3.599430 3.369505 10.037840 3.468639 13 C 3.295636 4.406514 2.967147 10.005783 4.286203 14 C 4.604418 5.890077 2.476140 10.045526 5.721691 15 C 5.732891 6.922341 3.169620 10.357284 6.774187 16 C 4.703131 6.422221 1.304069 8.888479 5.974159 17 C 6.016664 8.029658 2.305341 7.756307 7.332727 18 C 5.229315 7.356198 1.377481 6.858899 6.534016 19 C 8.234068 10.375677 6.482781 1.162331 9.088835 20 C 5.617020 7.854540 2.461083 5.390125 6.837871 21 C 6.532516 8.786153 3.730603 4.829831 7.710095 22 C 7.256529 9.507069 4.874956 3.508159 8.325503 23 C 7.178985 9.386469 5.085958 2.591288 8.153328 24 C 6.353567 8.517267 4.248165 3.509501 7.328861 25 C 5.520133 7.712370 2.867502 4.831652 6.629962 26 C 4.026906 4.366233 4.423737 11.341230 4.654997 27 C 4.401383 4.470751 5.181131 11.509712 4.777752 28 C 5.487581 5.048505 6.530433 12.823739 5.627091 29 C 6.179169 5.509490 7.204390 13.913099 6.302377 30 C 5.919172 5.420667 6.684939 13.783886 6.209303 31 C 4.911721 4.869182 5.359638 12.563992 5.435425 32 H 2.099964 2.150013 6.343734 9.637432 1.081812 33 H 3.230455 2.148390 6.153126 12.272726 3.145201 34 H 3.239207 5.016505 1.915226 8.159881 4.374938 35 H 5.082500 6.127471 3.320759 10.942018 6.139299 36 H 6.885773 8.919600 3.349169 7.712394 8.186271 37 H 6.903076 9.112987 4.071772 5.633643 8.106162 38 H 8.089251 10.321521 5.833801 3.489793 9.127145 39 H 6.612058 8.660211 4.888192 3.492684 7.465500 40 H 5.106265 7.190679 2.519934 5.646308 6.192192 41 H 4.190424 4.534425 4.924463 10.702247 4.578471 42 H 7.127009 6.235608 8.277836 14.915010 7.128100 43 H 6.715613 6.093732 7.445779 14.696240 6.979270 44 H 3.257739 3.958141 4.082530 10.968943 4.115929 45 H 2.515376 4.185040 2.759197 9.212359 3.745352 46 H 5.631216 6.950420 2.986335 9.629688 6.655985 47 H 6.631675 7.912923 3.468297 10.537649 7.735495 48 H 6.078912 6.931771 4.176433 11.319068 6.977640 11 12 13 14 15 11 C 0.000000 12 C 2.521872 0.000000 13 C 3.376534 1.552397 0.000000 14 C 4.787700 2.542295 1.564006 0.000000 15 C 5.880979 3.914509 2.559521 1.532902 0.000000 16 C 5.443590 2.965458 2.519294 1.503169 2.479273 17 C 7.205470 4.782404 4.812481 3.912269 4.669819 18 C 6.664828 4.379526 4.265429 3.667799 4.343454 19 C 10.365982 8.961033 8.922408 8.914775 9.256528 20 C 7.379212 5.359551 5.278038 4.930212 5.474256 21 C 8.372972 6.405215 6.524669 6.142690 6.763629 22 C 9.251423 7.484153 7.590653 7.340289 7.878857 23 C 9.248098 7.672092 7.623011 7.538121 7.927633 24 C 8.357950 6.825586 6.590669 6.593846 6.867447 25 C 7.380966 5.626811 5.335133 5.232165 5.557872 26 C 3.298507 2.514215 1.523577 2.534634 2.995325 27 C 3.715530 3.581480 2.532380 3.619858 3.661984 28 C 4.379184 4.721707 3.806811 4.767104 4.655391 29 C 4.687710 5.080768 4.350507 5.121815 5.094897 30 C 4.358261 4.392346 3.848281 4.420286 4.636205 31 C 3.667638 3.108356 2.562043 3.123454 3.614980 32 H 3.129842 4.455190 5.212035 6.625423 7.624779 33 H 1.081178 2.857386 3.579644 4.861531 5.901348 34 H 4.378951 2.657121 1.921960 2.475972 3.068861 35 H 4.904646 2.737496 2.167646 1.093602 2.154212 36 H 8.124725 5.740401 5.871779 4.948578 5.669380 37 H 8.619756 6.560869 6.817950 6.309400 7.041047 38 H 10.091734 8.347295 8.553610 8.271855 8.857513 39 H 8.603962 7.281085 6.931200 7.069755 7.210112 40 H 6.826459 5.136047 4.615940 4.606997 4.786439 41 H 4.003440 3.821819 2.723783 3.860112 3.813777 42 H 5.520008 6.128684 5.434352 6.172796 6.059304 43 H 5.007393 5.073218 4.697539 5.095314 5.349517 44 H 2.723472 1.091316 2.188170 2.813056 4.223483 45 H 3.300829 1.091452 2.176489 2.731043 4.174186 46 H 6.060761 4.218441 2.781335 2.167862 1.092443 47 H 6.834320 4.708121 3.511275 2.170683 1.092973 48 H 5.862037 4.237242 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735482 6.607681 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719647 3.026243 2.501491 3.716134 1.402242 22 C 5.975445 4.403587 3.772379 2.451177 2.423296 23 C 6.322857 5.203691 4.267626 1.428957 2.798839 24 C 5.540656 4.941976 3.762320 2.451604 2.423591 25 C 4.157489 3.762158 2.485095 3.717191 1.401621 26 C 3.860761 6.240901 5.750922 10.286365 6.758528 27 C 4.869056 7.231766 6.548129 10.520070 7.364669 28 C 6.123420 8.524277 7.900750 11.855020 8.744371 29 C 6.573607 8.983663 8.547366 12.904733 9.541988 30 C 5.868580 8.213064 7.959342 12.724443 9.089804 31 C 4.527047 6.851260 6.606911 11.483766 7.761482 32 H 6.758526 7.930709 7.043810 8.882568 7.136745 33 H 5.722540 7.619979 7.213246 11.281421 8.075561 34 H 2.430955 4.179087 3.163856 7.097584 3.775255 35 H 2.118737 4.261010 4.330079 9.797716 5.699552 36 H 3.489918 1.080586 2.214891 6.603708 2.938925 37 H 4.826190 2.738202 2.728272 4.581820 2.162382 38 H 6.863471 5.067056 4.646696 2.673227 3.406842 39 H 6.182874 5.881437 4.632027 2.674419 3.407154 40 H 3.778451 4.032860 2.685237 4.591847 2.151397 41 H 4.886261 7.128788 6.269240 9.755600 6.899046 42 H 7.638087 10.050613 9.624049 13.922550 10.612540 43 H 6.513910 8.773878 8.661449 13.618664 9.866638 44 H 3.379847 5.136013 5.003906 9.876008 6.124087 45 H 2.551912 3.918846 3.530736 8.121785 4.475408 46 H 2.763979 4.793450 4.183915 8.566042 5.079270 47 H 2.689683 4.480798 4.392781 9.428155 5.578143 48 H 3.434282 5.703980 5.399762 10.234442 6.521949 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426821 1.400862 0.000000 25 C 2.414528 2.788911 2.410298 1.385655 0.000000 26 C 8.032257 9.073205 9.026369 7.917264 6.706575 27 C 8.697562 9.605108 9.358695 8.136137 7.051322 28 C 10.080356 10.988219 10.717690 9.473449 8.413014 29 C 10.841532 11.849049 11.704908 10.515432 9.373680 30 C 10.323888 11.431277 11.449936 10.355104 9.124456 31 C 8.970090 10.101233 10.181091 9.138480 7.876129 32 H 7.917246 8.365096 8.089093 7.319475 6.812131 33 H 9.096747 10.059819 10.113529 9.206196 8.149329 34 H 5.106751 6.000217 5.844639 4.726410 3.533579 35 H 6.800756 8.070079 8.397958 7.541051 6.166343 36 H 2.928514 4.248981 5.272022 5.286252 4.290065 37 H 1.085087 2.132821 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158354 3.409018 3.873519 39 H 3.873716 3.409324 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394009 2.142933 1.084233 41 H 8.249610 9.042508 8.664810 7.390214 6.406708 42 H 11.918944 12.915470 12.742527 11.532533 10.412691 43 H 11.054222 12.213819 12.315568 11.266707 10.003443 44 H 7.090880 8.248171 8.557977 7.779317 6.543224 45 H 5.418983 6.518631 6.814167 6.092882 4.902392 46 H 6.434516 7.421074 7.300057 6.144446 4.914856 47 H 6.773542 7.929194 8.084594 7.121586 5.810549 48 H 7.826554 8.928638 8.928152 7.816278 6.534875 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395956 2.380279 2.723385 2.395500 1.384939 32 H 5.626324 5.611821 6.434449 7.199666 7.211731 33 H 3.139082 3.651107 4.059728 4.058430 3.593000 34 H 3.193686 3.609097 4.993778 5.875526 5.632160 35 H 2.761126 4.038796 4.995883 5.052050 4.099011 36 H 7.294961 8.307921 9.595263 10.023949 9.208585 37 H 8.336546 9.142960 10.512599 11.160015 10.517952 38 H 10.052540 10.629936 12.015194 12.846588 12.382720 39 H 8.139589 8.173559 9.456774 10.591358 10.572972 40 H 5.885275 6.113551 7.452917 8.462772 8.305572 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411440 3.870182 3.380227 2.164331 1.084430 44 H 2.738362 3.986807 4.924684 4.980567 4.046573 45 H 3.459715 4.486825 5.711446 6.134234 5.429871 46 H 3.321291 3.651944 4.734078 5.439956 5.222886 47 H 4.004646 4.723695 5.636629 5.958196 5.404402 48 H 2.663038 3.187348 3.924799 4.234172 3.847350 31 32 33 34 35 31 C 0.000000 32 H 6.474751 0.000000 33 H 3.096635 4.161173 0.000000 34 H 4.431781 5.006258 4.955043 0.000000 35 H 2.827930 7.117712 4.774114 3.479570 0.000000 36 H 7.848881 8.734542 8.544537 5.221371 5.204330 37 H 9.140954 8.379672 9.278487 5.636672 6.814511 38 H 11.036724 9.124282 10.903867 7.024781 8.939326 39 H 9.433582 7.367207 9.477055 5.013432 8.079076 40 H 7.116477 6.442424 7.555919 2.745141 5.623861 41 H 3.368759 5.269180 4.209884 3.169422 4.519594 42 H 3.389588 7.981389 4.825445 6.929591 6.059130 43 H 2.135596 8.002045 4.102809 6.553201 4.570974 44 H 2.802975 5.152988 2.684247 3.639717 2.561262 45 H 4.102919 4.594120 3.789915 2.552692 3.023434 46 H 4.246933 7.399139 6.235496 2.645295 3.062039 47 H 4.425973 8.583119 6.822662 3.878725 2.513590 48 H 3.064511 7.871971 5.722024 3.742023 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306227 0.000000 38 H 4.708671 2.457352 0.000000 39 H 6.300853 4.958543 4.304358 0.000000 40 H 4.762388 4.299320 4.957738 2.473260 0.000000 41 H 8.205808 8.805920 10.089083 7.325653 5.423829 42 H 11.086978 12.243195 13.918278 11.567056 9.481671 43 H 9.720082 11.164968 13.133966 11.536909 9.226417 44 H 6.026948 7.105340 9.057748 8.292707 6.097772 45 H 4.824255 5.524353 7.339444 6.662749 4.587131 46 H 5.804903 6.869974 8.446132 6.371986 4.036509 47 H 5.371492 6.958554 8.857932 7.541271 5.154904 48 H 6.700659 8.106385 9.918050 8.081856 5.697037 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953017 2.522812 0.000000 44 H 4.472758 5.980393 4.525140 0.000000 45 H 4.562843 7.193157 6.080592 1.772827 0.000000 46 H 3.490850 6.395496 6.058333 4.762408 4.401567 47 H 4.892010 6.872571 5.984578 4.908076 4.821359 48 H 3.550088 5.131424 4.545186 4.413758 4.734834 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305668 0.0724291 0.0656208 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9869581139 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= -0.000016 -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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1509. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 1363 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1645. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 2811 2689. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 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 -0.000000026 -0.000000005 -0.000000003 2 9 0.000000182 0.000000704 0.000000406 3 9 0.000000100 0.000000860 0.000000186 4 8 0.000000022 0.000000108 -0.000000098 5 7 0.000000009 -0.000000030 0.000000533 6 7 0.000000329 -0.000000301 0.000000527 7 7 0.000000313 -0.000000110 0.000000870 8 7 -0.000000005 -0.000000149 -0.000000287 9 7 -0.000000447 -0.000001487 -0.000000804 10 6 0.000000282 -0.000000162 0.000000493 11 6 0.000000470 0.000000193 0.000000683 12 6 0.000000259 0.000000057 0.000000298 13 6 0.000000113 0.000000324 0.000000168 14 6 0.000000015 0.000000288 -0.000000066 15 6 -0.000000131 0.000000532 -0.000000249 16 6 -0.000000147 0.000000123 -0.000000217 17 6 -0.000000157 -0.000000205 -0.000000348 18 6 -0.000000305 -0.000000364 -0.000000054 19 6 -0.000000253 -0.000001384 -0.000000595 20 6 -0.000000216 -0.000000565 -0.000000369 21 6 -0.000000245 -0.000000794 -0.000000451 22 6 -0.000000293 -0.000001030 -0.000000510 23 6 -0.000000374 -0.000001037 -0.000000557 24 6 -0.000000312 -0.000000828 -0.000000659 25 6 -0.000000228 -0.000000602 -0.000000489 26 6 0.000000147 0.000000518 0.000000209 27 6 0.000000147 0.000000551 0.000000111 28 6 0.000000092 0.000000842 0.000000204 29 6 0.000000242 0.000000991 0.000000392 30 6 0.000000265 0.000000949 0.000000426 31 6 0.000000137 0.000000786 0.000000271 32 1 0.000000246 -0.000000447 0.000000639 33 1 0.000000336 0.000000342 0.000000766 34 1 -0.000000061 -0.000000043 -0.000000033 35 1 0.000000051 0.000000490 0.000000063 36 1 -0.000000094 -0.000000387 -0.000000337 37 1 -0.000000158 -0.000000798 -0.000000341 38 1 -0.000000271 -0.000001220 -0.000000502 39 1 -0.000000319 -0.000000864 -0.000000632 40 1 -0.000000239 -0.000000427 -0.000000487 41 1 0.000000034 0.000000428 0.000000064 42 1 0.000000250 0.000001185 0.000000447 43 1 0.000000289 0.000001110 0.000000543 44 1 0.000000216 0.000000231 0.000000446 45 1 0.000000095 -0.000000062 0.000000352 46 1 -0.000000136 0.000000413 -0.000000379 47 1 -0.000000157 0.000000558 -0.000000398 48 1 -0.000000067 0.000000719 -0.000000230 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001487 RMS 0.000000481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000140 RMS 0.000000042 Search for a local minimum. Step number 266 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 266 DE= 3.00D-11 DEPred=-4.94D-12 R=-6.08D+00 Trust test=-6.08D+00 RLast= 4.67D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00208 0.00314 0.00342 0.00420 0.00693 Eigenvalues --- 0.00849 0.00956 0.01331 0.01483 0.01655 Eigenvalues --- 0.01805 0.01915 0.02037 0.02072 0.02078 Eigenvalues --- 0.02139 0.02150 0.02169 0.02184 0.02194 Eigenvalues --- 0.02203 0.02211 0.02219 0.02236 0.02242 Eigenvalues --- 0.02261 0.02269 0.02286 0.02295 0.02405 Eigenvalues --- 0.02449 0.02500 0.03199 0.04546 0.04780 Eigenvalues --- 0.04888 0.05064 0.05448 0.05546 0.05598 Eigenvalues --- 0.05845 0.05929 0.06537 0.06701 0.07449 Eigenvalues --- 0.07472 0.08510 0.08659 0.09840 0.12720 Eigenvalues --- 0.14921 0.15364 0.15819 0.15903 0.15961 Eigenvalues --- 0.15993 0.16001 0.16002 0.16010 0.16019 Eigenvalues --- 0.16028 0.16098 0.16137 0.16943 0.18126 Eigenvalues --- 0.19091 0.19489 0.20764 0.21668 0.22109 Eigenvalues --- 0.22191 0.22859 0.23070 0.23505 0.23795 Eigenvalues --- 0.24234 0.24562 0.24804 0.24900 0.25010 Eigenvalues --- 0.25114 0.25378 0.25755 0.26233 0.26706 Eigenvalues --- 0.27493 0.28591 0.29548 0.29970 0.30756 Eigenvalues --- 0.32719 0.33564 0.34462 0.34500 0.34552 Eigenvalues --- 0.34685 0.34731 0.34786 0.35066 0.35349 Eigenvalues --- 0.35419 0.35446 0.35482 0.35496 0.35556 Eigenvalues --- 0.35679 0.35915 0.35996 0.36440 0.37006 Eigenvalues --- 0.39749 0.40964 0.41539 0.42242 0.42531 Eigenvalues --- 0.42975 0.44035 0.45490 0.45689 0.46795 Eigenvalues --- 0.46915 0.46964 0.47452 0.47718 0.47839 Eigenvalues --- 0.48076 0.48761 0.49269 0.51544 0.51823 Eigenvalues --- 0.52971 0.54203 0.54352 0.56791 0.59576 Eigenvalues --- 0.62415 0.68012 1.26607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 266 265 264 263 262 261 260 259 258 257 RFO step: Lambda=-3.63909062D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08477189D-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 3.27903 0.00000 0.00000 0.00000 0.00000 3.27903 R2 3.23777 -0.00000 0.00000 -0.00000 -0.00000 3.23777 R3 2.55707 0.00000 0.00000 0.00000 0.00000 2.55707 R4 2.53667 -0.00000 0.00000 0.00000 0.00000 2.53667 R5 2.64916 0.00000 0.00000 -0.00000 -0.00000 2.64916 R6 1.84578 0.00000 0.00000 0.00000 0.00000 1.84578 R7 2.54818 0.00000 0.00000 0.00000 0.00000 2.54818 R8 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R9 2.72919 -0.00000 0.00000 -0.00000 -0.00000 2.72919 R10 2.49586 0.00000 0.00000 -0.00000 -0.00000 2.49586 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49618 -0.00000 0.00000 -0.00000 -0.00000 2.49618 R13 2.46433 0.00000 0.00000 -0.00000 -0.00000 2.46433 R14 2.60306 0.00000 0.00000 0.00000 0.00000 2.60306 R15 2.19649 -0.00000 0.00000 -0.00000 -0.00000 2.19649 R16 2.04433 -0.00000 0.00000 -0.00000 -0.00000 2.04433 R17 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R18 2.93360 0.00000 0.00000 -0.00000 -0.00000 2.93360 R19 2.06229 0.00000 0.00000 0.00000 0.00000 2.06229 R20 2.06255 0.00000 0.00000 0.00000 0.00000 2.06255 R21 2.95554 0.00000 0.00000 0.00000 0.00000 2.95554 R22 2.87914 0.00000 0.00000 0.00000 0.00000 2.87914 R23 2.89676 -0.00000 0.00000 -0.00000 -0.00000 2.89676 R24 2.84058 0.00000 0.00000 -0.00000 -0.00000 2.84058 R25 2.06661 0.00000 0.00000 -0.00000 -0.00000 2.06661 R26 2.06442 0.00000 0.00000 0.00000 0.00000 2.06442 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59095 -0.00000 0.00000 -0.00000 -0.00000 2.59094 R30 2.04201 -0.00000 0.00000 -0.00000 -0.00000 2.04201 R31 2.77577 -0.00000 0.00000 -0.00000 -0.00000 2.77577 R32 2.70034 0.00000 0.00000 0.00000 0.00000 2.70034 R33 2.64985 -0.00000 0.00000 -0.00000 -0.00000 2.64985 R34 2.64868 0.00000 0.00000 0.00000 0.00000 2.64868 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05052 -0.00000 0.00000 0.00000 0.00000 2.05052 R37 2.64918 0.00000 0.00000 -0.00000 -0.00000 2.64918 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64725 0.00000 0.00000 0.00000 0.00000 2.64725 R40 2.61851 0.00000 0.00000 -0.00000 -0.00000 2.61851 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 2.63625 0.00000 0.00000 0.00000 0.00000 2.63625 R44 2.63798 0.00000 0.00000 0.00000 0.00000 2.63798 R45 2.61936 -0.00000 0.00000 0.00000 0.00000 2.61936 R46 2.04628 0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61876 -0.00000 0.00000 -0.00000 -0.00000 2.61876 R48 2.62818 -0.00000 0.00000 0.00000 0.00000 2.62818 R49 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R50 2.61715 -0.00000 0.00000 -0.00000 -0.00000 2.61715 R51 2.04927 -0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56465 0.00000 0.00000 0.00000 0.00000 1.56465 A2 1.85758 -0.00000 0.00000 0.00000 0.00000 1.85758 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.11036 0.00000 0.00000 0.00000 0.00000 2.11036 A5 2.25826 -0.00000 0.00000 -0.00000 -0.00000 2.25826 A6 1.78747 -0.00000 0.00000 -0.00000 -0.00000 1.78747 A7 1.78454 0.00000 0.00000 -0.00000 -0.00000 1.78454 A8 1.96018 -0.00000 0.00000 -0.00000 -0.00000 1.96018 A9 2.01053 0.00000 0.00000 0.00000 0.00000 2.01053 A10 2.12142 -0.00000 0.00000 -0.00000 -0.00000 2.12142 A11 2.15121 -0.00000 0.00000 -0.00000 -0.00000 2.15121 A12 1.92827 0.00000 0.00000 0.00000 0.00000 1.92827 A13 2.14580 -0.00000 0.00000 -0.00000 -0.00000 2.14580 A14 2.20906 -0.00000 0.00000 -0.00000 -0.00000 2.20906 A15 1.96613 0.00000 0.00000 0.00000 0.00000 1.96613 A16 1.90001 -0.00000 0.00000 -0.00000 -0.00000 1.90001 A17 1.85811 -0.00000 0.00000 0.00000 0.00000 1.85811 A18 1.92877 -0.00000 0.00000 -0.00000 -0.00000 1.92877 A19 1.91261 -0.00000 0.00000 0.00000 0.00000 1.91261 A20 1.89580 0.00000 0.00000 -0.00000 -0.00000 1.89580 A21 1.91772 0.00000 0.00000 0.00000 0.00000 1.91772 A22 1.92664 0.00000 0.00000 -0.00000 -0.00000 1.92664 A23 1.87161 -0.00000 0.00000 -0.00000 -0.00000 1.87161 A24 1.90814 -0.00000 0.00000 -0.00000 -0.00000 1.90814 A25 1.91361 0.00000 0.00000 -0.00000 -0.00000 1.91361 A26 1.92589 0.00000 0.00000 0.00000 0.00000 1.92589 A27 1.94557 0.00000 0.00000 -0.00000 -0.00000 1.94557 A28 1.92735 -0.00000 0.00000 -0.00000 -0.00000 1.92735 A29 1.88481 -0.00000 0.00000 -0.00000 -0.00000 1.88481 A30 1.91094 0.00000 0.00000 0.00000 0.00000 1.91094 A31 1.90346 -0.00000 0.00000 0.00000 0.00000 1.90346 A32 1.89059 -0.00000 0.00000 0.00000 0.00000 1.89059 A33 1.92333 -0.00000 0.00000 -0.00000 -0.00000 1.92333 A34 1.92668 0.00000 0.00000 0.00000 0.00000 1.92668 A35 1.93064 -0.00000 0.00000 -0.00000 -0.00000 1.93064 A36 1.89681 0.00000 0.00000 0.00000 0.00000 1.89681 A37 1.89567 0.00000 0.00000 -0.00000 -0.00000 1.89567 A38 1.88984 -0.00000 0.00000 0.00000 0.00000 1.88984 A39 1.98237 -0.00000 0.00000 -0.00000 -0.00000 1.98237 A40 2.14282 0.00000 0.00000 0.00000 0.00000 2.14282 A41 2.15772 -0.00000 0.00000 -0.00000 -0.00000 2.15772 A42 1.92753 0.00000 0.00000 0.00000 0.00000 1.92753 A43 2.10674 0.00000 0.00000 0.00000 0.00000 2.10675 A44 2.24865 -0.00000 0.00000 -0.00000 -0.00000 2.24865 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08828 -0.00000 0.00000 -0.00000 -0.00000 2.08828 A47 2.20485 0.00000 0.00000 0.00000 0.00000 2.20485 A48 2.11523 0.00000 0.00000 -0.00000 -0.00000 2.11523 A49 2.09293 -0.00000 0.00000 -0.00000 -0.00000 2.09293 A50 2.07503 0.00000 0.00000 0.00000 0.00000 2.07503 A51 2.10856 0.00000 0.00000 -0.00000 -0.00000 2.10856 A52 2.09844 -0.00000 0.00000 -0.00000 -0.00000 2.09844 A53 2.07604 -0.00000 0.00000 0.00000 0.00000 2.07604 A54 2.09029 0.00000 0.00000 -0.00000 -0.00000 2.09029 A55 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A56 2.09297 -0.00000 0.00000 -0.00000 -0.00000 2.09297 A57 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A58 2.09562 -0.00000 0.00000 -0.00000 -0.00000 2.09562 A59 2.09378 -0.00000 0.00000 0.00000 0.00000 2.09378 A60 2.09023 0.00000 0.00000 0.00000 0.00000 2.09023 A61 2.09301 -0.00000 0.00000 -0.00000 -0.00000 2.09301 A62 2.09994 0.00000 0.00000 0.00000 0.00000 2.09994 A63 2.10844 -0.00000 0.00000 -0.00000 -0.00000 2.10844 A64 2.08255 0.00000 0.00000 -0.00000 -0.00000 2.08255 A65 2.09216 0.00000 0.00000 0.00000 0.00000 2.09216 A66 2.09985 -0.00000 0.00000 -0.00000 -0.00000 2.09985 A67 2.14042 0.00000 0.00000 0.00000 0.00000 2.14042 A68 2.04281 -0.00000 0.00000 -0.00000 -0.00000 2.04281 A69 2.09460 -0.00000 0.00000 -0.00000 -0.00000 2.09460 A70 2.08652 -0.00000 0.00000 -0.00000 -0.00000 2.08652 A71 2.10207 0.00000 0.00000 0.00000 0.00000 2.10207 A72 2.07032 -0.00000 0.00000 -0.00000 -0.00000 2.07032 A73 2.07626 -0.00000 0.00000 -0.00000 -0.00000 2.07625 A74 2.13661 0.00000 0.00000 0.00000 0.00000 2.13661 A75 2.06268 0.00000 0.00000 -0.00000 -0.00000 2.06268 A76 2.10028 -0.00000 0.00000 -0.00000 -0.00000 2.10028 A77 2.12022 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0.00000 0.00000 0.00106 D121 3.13842 -0.00000 0.00000 -0.00000 -0.00000 3.13842 D122 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D123 -0.00389 0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14058 0.00000 0.00000 0.00000 0.00000 3.14058 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 0.000024 0.000004 NO Predicted change in Energy=-1.327789D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963929 7.975235 6.692537 2 9 0 -2.001263 10.812190 2.800645 3 9 0 2.380798 9.369822 -0.041605 4 8 0 1.081695 8.427953 4.472777 5 7 0 1.113055 11.199951 5.092893 6 7 0 2.115475 10.927999 5.952824 7 7 0 2.702480 12.609302 4.559582 8 7 0 -0.488442 7.381182 6.490045 9 7 0 3.763520 4.213865 11.973990 10 6 0 3.041948 11.797874 5.593175 11 6 0 1.480415 12.199222 4.271091 12 6 0 -0.110831 10.433495 5.113690 13 6 0 -0.055746 9.193707 4.181044 14 6 0 -1.351870 8.340589 4.376919 15 6 0 -1.362346 7.116072 3.454836 16 6 0 -1.474215 7.892836 5.806627 17 6 0 -2.183560 7.277740 8.049043 18 6 0 -0.863940 7.032996 7.768802 19 6 0 2.979739 4.694531 11.262891 20 6 0 0.123598 6.439554 8.679947 21 6 0 -0.114760 6.363679 10.059697 22 6 0 0.815706 5.790191 10.909672 23 6 0 2.015252 5.284743 10.389201 24 6 0 2.268863 5.362404 9.013677 25 6 0 1.328750 5.935235 8.172196 26 6 0 0.065416 9.648017 2.731834 27 6 0 1.181931 9.294132 1.974006 28 6 0 1.294472 9.726229 0.661791 29 6 0 0.328223 10.510807 0.052518 30 6 0 -0.790360 10.871022 0.796339 31 6 0 -0.900855 10.438655 2.107409 32 1 0 3.995473 11.851801 6.101308 33 1 0 0.834173 12.593243 3.499038 34 1 0 0.907117 7.988417 5.327387 35 1 0 -2.211777 8.973376 4.140050 36 1 0 -2.733601 7.070146 8.955699 37 1 0 -1.028452 6.771508 10.479525 38 1 0 0.624304 5.738326 11.976027 39 1 0 3.197533 4.971570 8.611791 40 1 0 1.519882 5.989444 7.106320 41 1 0 1.956957 8.682335 2.418514 42 1 0 0.450742 10.829935 -0.976321 43 1 0 -1.578962 11.482783 0.372262 44 1 0 -0.940226 11.085491 4.834446 45 1 0 -0.254948 10.108834 6.145724 46 1 0 -0.479315 6.499202 3.636939 47 1 0 -2.254895 6.511462 3.634820 48 1 0 -1.362585 7.423910 2.406341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911402 0.000000 3 F 8.709744 5.418604 0.000000 4 O 4.636740 4.240901 4.791078 0.000000 5 N 5.438700 3.886353 5.596393 2.840686 0.000000 6 N 5.921684 5.186249 6.199313 3.083743 1.348438 7 N 7.624451 5.333729 5.636367 4.485326 2.190196 8 N 2.553808 5.260429 7.406056 2.762323 4.370334 9 N 9.343459 12.685459 13.148016 9.012154 10.157749 10 C 7.203591 5.848399 6.171167 4.056384 2.080486 11 C 6.592243 4.025935 5.235986 3.797648 1.344936 12 C 4.083622 3.011199 5.823803 2.419728 1.444225 13 C 4.031104 2.882711 4.878374 1.401878 2.494510 14 C 2.845049 3.002527 5.874988 2.437019 3.842451 15 C 3.712942 3.807555 5.596036 2.954754 5.048654 16 C 1.735187 4.223309 7.158521 2.932265 4.259154 17 C 1.713355 6.330186 9.522014 4.977404 5.915254 18 C 2.540889 6.344951 8.774482 4.073718 5.332215 19 C 8.184030 11.569172 12.247803 7.977885 9.158268 20 C 3.980067 7.628969 9.473483 4.750995 6.042132 21 C 4.696024 8.720205 10.830558 6.075064 7.040326 22 C 6.069950 9.945457 11.627284 6.961476 7.949141 23 C 6.759905 10.211330 11.208175 6.764271 7.990902 24 C 6.292590 9.302468 9.903032 5.605955 7.126387 25 C 4.977759 7.982934 8.964915 4.467704 6.102939 26 C 5.259496 2.373014 3.623582 2.356324 3.013412 27 C 6.418113 3.622230 2.346423 2.646539 3.655727 28 C 7.587480 4.076257 1.342347 4.031676 4.673268 29 C 7.833086 3.615181 2.350270 4.944157 5.147452 30 C 6.919186 2.342432 3.607214 4.794723 4.710792 31 C 5.598938 1.353145 4.065700 3.683530 3.680831 32 H 7.988153 6.923583 6.819294 4.781731 3.122521 33 H 6.778644 3.420468 5.031763 4.284749 2.135278 34 H 4.104730 4.776693 5.736383 0.976743 3.226662 35 H 2.842043 2.284635 6.223757 3.354870 4.113399 36 H 2.448294 7.240436 10.601748 6.041251 6.839103 37 H 4.419990 8.731477 11.360827 6.578568 7.294722 38 H 6.767160 10.808577 12.676612 7.983862 8.800327 39 H 7.118227 9.742163 9.741300 5.792650 7.451203 40 H 4.921295 7.361806 7.953676 3.615782 5.600784 41 H 6.556095 4.511077 2.589298 2.247396 3.768669 42 H 8.866829 4.503122 2.594367 5.988346 6.116447 43 H 7.359817 2.554423 4.507282 5.764140 5.441628 44 H 4.149888 2.310160 6.143988 3.358791 2.072646 45 H 3.491393 3.838474 6.765821 2.722265 2.042162 46 H 4.205788 4.649471 5.472878 2.618293 5.172280 47 H 3.463378 4.388216 6.570842 3.938012 5.954074 48 H 4.608658 3.470422 4.877697 3.354514 5.254031 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432708 6.421986 0.000000 9 N 9.167883 11.250894 7.627892 0.000000 10 C 1.320751 1.357191 5.724963 9.937437 0.000000 11 C 2.201712 1.320922 5.658062 11.327539 2.085035 12 C 2.430046 3.599429 3.369503 10.037834 3.468639 13 C 3.295630 4.406517 2.967146 10.005780 4.286200 14 C 4.604417 5.890079 2.476140 10.045524 5.721691 15 C 5.732885 6.922344 3.169618 10.357281 6.774184 16 C 4.703133 6.422223 1.304069 8.888478 5.974162 17 C 6.016662 8.029649 2.305341 7.756307 7.332723 18 C 5.229315 7.356197 1.377481 6.858898 6.534017 19 C 8.234068 10.375684 6.482780 1.162331 9.088841 20 C 5.617019 7.854541 2.461083 5.390125 6.837874 21 C 6.532485 8.786120 3.730599 4.829832 7.710065 22 C 7.256502 9.507041 4.874953 3.508159 8.325476 23 C 7.178985 9.386474 5.085958 2.591289 8.153333 24 C 6.353597 8.517307 4.248167 3.509500 7.328900 25 C 5.520167 7.712411 2.867505 4.831652 6.630003 26 C 4.026894 4.366232 4.423737 11.341227 4.654987 27 C 4.401365 4.470751 5.181132 11.509708 4.777737 28 C 5.487561 5.048502 6.530434 12.823735 5.627072 29 C 6.179153 5.509483 7.204390 13.913095 6.302359 30 C 5.919160 5.420658 6.684939 13.783883 6.209289 31 C 4.911712 4.869176 5.359638 12.563989 5.435415 32 H 2.099964 2.150013 6.343741 9.637441 1.081812 33 H 3.230455 2.148390 6.153130 12.272728 3.145201 34 H 3.239204 5.016515 1.915226 8.159878 4.374941 35 H 5.082500 6.127469 3.320758 10.942017 6.139298 36 H 6.885770 8.919589 3.349169 7.712393 8.186266 37 H 6.903023 9.112926 4.071765 5.633645 8.106105 38 H 8.089207 10.321472 5.833797 3.489794 9.127099 39 H 6.612110 8.660278 4.888195 3.492683 7.465566 40 H 5.106331 7.190753 2.519940 5.646309 6.192266 41 H 4.190403 4.534428 4.924463 10.702243 4.578456 42 H 7.126991 6.235599 8.277836 14.915006 7.128081 43 H 6.715603 6.093721 7.445779 14.696237 6.979257 44 H 3.257742 3.958138 4.082526 10.968936 4.115929 45 H 2.515382 4.185041 2.759196 9.212352 3.745356 46 H 5.631207 6.950425 2.986333 9.629685 6.655981 47 H 6.631672 7.912926 3.468295 10.537647 7.735493 48 H 6.078904 6.931773 4.176432 11.319065 6.977635 11 12 13 14 15 11 C 0.000000 12 C 2.521871 0.000000 13 C 3.376540 1.552397 0.000000 14 C 4.787702 2.542295 1.564006 0.000000 15 C 5.880985 3.914509 2.559521 1.532902 0.000000 16 C 5.443590 2.965455 2.519293 1.503169 2.479273 17 C 7.205458 4.782394 4.812477 3.912269 4.669825 18 C 6.664824 4.379519 4.265426 3.667799 4.343456 19 C 10.365984 8.961027 8.922405 8.914773 9.256526 20 C 7.379210 5.359543 5.278034 4.930211 5.474256 21 C 8.372938 6.405185 6.524653 6.142685 6.763634 22 C 9.251393 7.484127 7.590638 7.340285 7.878861 23 C 9.248099 7.672085 7.623008 7.538119 7.927632 24 C 8.357982 6.825599 6.590678 6.593847 6.867440 25 C 7.381000 5.626828 5.335144 5.232168 5.557864 26 C 3.298513 2.514215 1.523577 2.534635 2.995326 27 C 3.715541 3.581479 2.532379 3.619859 3.661987 28 C 4.379192 4.721706 3.806811 4.767106 4.655395 29 C 4.687713 5.080768 4.350507 5.121816 5.094901 30 C 4.358261 4.392346 3.848281 4.420287 4.636208 31 C 3.667637 3.108357 2.562043 3.123455 3.614982 32 H 3.129842 4.455190 5.212030 6.625421 7.624773 33 H 1.081178 2.857385 3.579655 4.861536 5.901360 34 H 4.378963 2.657121 1.921961 2.475972 3.068859 35 H 4.904644 2.737497 2.167647 1.093602 2.154212 36 H 8.124710 5.740389 5.871776 4.948579 5.669387 37 H 8.619696 6.560821 6.817923 6.309392 7.041056 38 H 10.091687 8.347257 8.553589 8.271849 8.857520 39 H 8.604018 7.281113 6.931218 7.069759 7.210102 40 H 6.826524 5.136087 4.615967 4.607003 4.786425 41 H 4.003452 3.821817 2.723782 3.860114 3.813780 42 H 5.520010 6.128683 5.434352 6.172798 6.059308 43 H 5.007389 5.073219 4.697540 5.095315 5.349519 44 H 2.723467 1.091316 2.188169 2.813053 4.223481 45 H 3.300827 1.091453 2.176489 2.731044 4.174187 46 H 6.060769 4.218439 2.781334 2.167862 1.092443 47 H 6.834325 4.708121 3.511275 2.170684 1.092973 48 H 5.862043 4.237242 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735481 6.607680 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719644 3.026247 2.501490 3.716135 1.402242 22 C 5.975443 4.403589 3.772379 2.451178 2.423296 23 C 6.322856 5.203691 4.267625 1.428957 2.798838 24 C 5.540657 4.941973 3.762319 2.451604 2.423591 25 C 4.157490 3.762154 2.485095 3.717191 1.401621 26 C 3.860761 6.240899 5.750921 10.286361 6.758525 27 C 4.869058 7.231766 6.548128 10.520067 7.364667 28 C 6.123422 8.524277 7.900750 11.855017 8.744369 29 C 6.573608 8.983662 8.547366 12.904730 9.541986 30 C 5.868580 8.213062 7.959340 12.724440 9.089801 31 C 4.527046 6.851257 6.606909 11.483763 7.761479 32 H 6.758530 7.930709 7.043814 8.882577 7.136751 33 H 5.722539 7.619963 7.213239 11.281423 8.075557 34 H 2.430956 4.179085 3.163855 7.097580 3.775253 35 H 2.118737 4.261010 4.330079 9.797715 5.699552 36 H 3.489918 1.080586 2.214890 6.603706 2.938923 37 H 4.826185 2.738209 2.728271 4.581821 2.162382 38 H 6.863468 5.067060 4.646696 2.673227 3.406842 39 H 6.182876 5.881433 4.632026 2.674418 3.407154 40 H 3.778454 4.032854 2.685236 4.591847 2.151397 41 H 4.886262 7.128788 6.269239 9.755596 6.899044 42 H 7.638088 10.050613 9.624048 13.922546 10.612538 43 H 6.513910 8.773876 8.661447 13.618661 9.866635 44 H 3.379841 5.135998 5.003897 9.876001 6.124077 45 H 2.551910 3.918834 3.530727 8.121778 4.475399 46 H 2.763980 4.793457 4.183917 8.566039 5.079270 47 H 2.689684 4.480807 4.392785 9.428154 5.578145 48 H 3.434282 5.703985 5.399764 10.234440 6.521949 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426822 1.400862 0.000000 25 C 2.414528 2.788912 2.410298 1.385655 0.000000 26 C 8.032242 9.073191 9.026366 7.917273 6.706586 27 C 8.697548 9.605095 9.358692 8.136146 7.051333 28 C 10.080342 10.988206 10.717687 9.473458 8.413025 29 C 10.841518 11.849036 11.704906 10.515441 9.373691 30 C 10.323873 11.431264 11.449933 10.355112 9.124466 31 C 8.970075 10.101219 10.181088 9.138488 7.876139 32 H 7.917218 8.365071 8.089101 7.319519 6.812176 33 H 9.096713 10.059789 10.113529 9.206227 8.149360 34 H 5.106736 6.000205 5.844636 4.726418 3.533591 35 H 6.800751 8.070075 8.397957 7.541054 6.166347 36 H 2.928521 4.248985 5.272020 5.286245 4.290058 37 H 1.085087 2.132821 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158353 3.409019 3.873519 39 H 3.873716 3.409324 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394010 2.142933 1.084233 41 H 8.249597 9.042495 8.664807 7.390223 6.406719 42 H 11.918931 12.915458 12.742524 11.532541 10.412701 43 H 11.054208 12.213806 12.315565 11.266714 10.003452 44 H 7.090849 8.248144 8.557969 7.779328 6.543238 45 H 5.418950 6.518603 6.814159 6.092896 4.902409 46 H 6.434523 7.421079 7.300056 6.144437 4.914846 47 H 6.773555 7.929205 8.084593 7.121574 5.810535 48 H 7.826558 8.928641 8.928150 7.816272 6.534869 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395957 2.380279 2.723385 2.395500 1.384939 32 H 5.626310 5.611800 6.434424 7.199642 7.211713 33 H 3.139100 3.651135 4.059755 4.058451 3.593011 34 H 3.193686 3.609097 4.993778 5.875527 5.632161 35 H 2.761126 4.038797 4.995883 5.052050 4.099010 36 H 7.294958 8.307920 9.595262 10.023949 9.208583 37 H 8.336521 9.142936 10.512576 11.159991 10.517927 38 H 10.052520 10.629916 12.015175 12.846568 12.382700 39 H 8.139607 8.173578 9.456792 10.591376 10.572989 40 H 5.885300 6.113577 7.452941 8.462795 8.305593 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411441 3.870182 3.380227 2.164331 1.084430 44 H 2.738362 3.986807 4.924684 4.980568 4.046574 45 H 3.459716 4.486824 5.711446 6.134234 5.429872 46 H 3.321292 3.651947 4.734081 5.439960 5.222888 47 H 4.004647 4.723698 5.636633 5.958200 5.404406 48 H 2.663040 3.187351 3.924803 4.234176 3.847353 31 32 33 34 35 31 C 0.000000 32 H 6.474738 0.000000 33 H 3.096643 4.161173 0.000000 34 H 4.431782 5.006259 4.955058 0.000000 35 H 2.827929 7.117711 4.774111 3.479571 0.000000 36 H 7.848878 8.734541 8.544517 5.221369 5.204331 37 H 9.140929 8.379618 9.278425 5.636650 6.814502 38 H 11.036703 9.124236 10.903819 7.024763 8.939320 39 H 9.433599 7.367280 9.477110 5.013450 8.079081 40 H 7.116499 6.442502 7.555981 2.745173 5.623868 41 H 3.368759 5.269158 4.209913 3.169421 4.519594 42 H 3.389588 7.981363 4.825465 6.929591 6.059130 43 H 2.135596 8.002029 4.102813 6.553202 4.570974 44 H 2.802976 5.152989 2.684236 3.639716 2.561260 45 H 4.102921 4.594125 3.789910 2.552693 3.023437 46 H 4.246934 7.399132 6.235511 2.645292 3.062039 47 H 4.425975 8.583116 6.822671 3.878724 2.513591 48 H 3.064513 7.871962 5.722039 3.742022 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306245 0.000000 38 H 4.708679 2.457353 0.000000 39 H 6.300844 4.958543 4.304358 0.000000 40 H 4.762378 4.299319 4.957738 2.473262 0.000000 41 H 8.205808 8.805898 10.089064 7.325673 5.423857 42 H 11.086978 12.243172 13.918258 11.567074 9.481693 43 H 9.720080 11.164943 13.133946 11.536925 9.226438 44 H 6.026933 7.105291 9.057710 8.292732 6.097806 45 H 4.824241 5.524300 7.339405 6.662777 4.587172 46 H 5.804911 6.869985 8.446141 6.371972 4.036489 47 H 5.371503 6.958576 8.857949 7.541251 5.154876 48 H 6.700666 8.106391 9.918055 8.081847 5.697026 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953018 2.522813 0.000000 44 H 4.472757 5.980394 4.525142 0.000000 45 H 4.562841 7.193157 6.080593 1.772827 0.000000 46 H 3.490853 6.395500 6.058334 4.762405 4.401566 47 H 4.892013 6.872576 5.984581 4.908074 4.821360 48 H 3.550091 5.131429 4.545189 4.413757 4.734835 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305668 0.0724291 0.0656209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9871230180 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 368. Iteration 1 A*A^-1 deviation from orthogonality is 3.14D-15 for 1331 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 368. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3112 1481. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 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 -0.000000067 0.000000119 -0.000000282 2 9 0.000000256 0.000000686 0.000000422 3 9 0.000000126 0.000000834 0.000000165 4 8 -0.000000032 0.000000131 0.000000110 5 7 0.000000555 0.000000061 0.000000440 6 7 0.000000006 -0.000000190 0.000000385 7 7 0.000000382 0.000000042 0.000000655 8 7 -0.000000154 -0.000000130 -0.000000077 9 7 -0.000000352 -0.000001554 -0.000000708 10 6 0.000000310 -0.000000352 0.000000807 11 6 0.000000126 0.000000042 0.000000699 12 6 0.000000032 0.000000191 0.000000424 13 6 0.000000014 0.000000162 0.000000071 14 6 -0.000000021 0.000000437 -0.000000044 15 6 -0.000000076 0.000000503 -0.000000312 16 6 -0.000000038 0.000000095 -0.000000068 17 6 -0.000000065 -0.000000352 -0.000000144 18 6 0.000000004 -0.000000272 -0.000000535 19 6 -0.000000652 -0.000001131 -0.000000929 20 6 -0.000000188 -0.000000596 -0.000000437 21 6 -0.000000175 -0.000000858 -0.000000317 22 6 -0.000000205 -0.000001114 -0.000000520 23 6 -0.000000197 -0.000001117 -0.000000617 24 6 -0.000000279 -0.000000837 -0.000000376 25 6 -0.000000250 -0.000000583 -0.000000440 26 6 0.000000071 0.000000552 0.000000217 27 6 0.000000040 0.000000608 0.000000184 28 6 0.000000201 0.000000778 0.000000257 29 6 0.000000175 0.000001021 0.000000352 30 6 0.000000213 0.000000987 0.000000416 31 6 0.000000254 0.000000662 0.000000441 32 1 0.000000329 -0.000000418 0.000000664 33 1 0.000000415 0.000000284 0.000000773 34 1 -0.000000023 0.000000009 -0.000000197 35 1 0.000000039 0.000000434 0.000000067 36 1 -0.000000217 -0.000000382 -0.000000263 37 1 -0.000000235 -0.000000847 -0.000000332 38 1 -0.000000321 -0.000001259 -0.000000551 39 1 -0.000000356 -0.000000781 -0.000000655 40 1 -0.000000214 -0.000000379 -0.000000444 41 1 0.000000042 0.000000422 0.000000014 42 1 0.000000241 0.000001192 0.000000414 43 1 0.000000301 0.000001111 0.000000530 44 1 0.000000231 0.000000217 0.000000495 45 1 0.000000172 -0.000000108 0.000000218 46 1 -0.000000182 0.000000398 -0.000000385 47 1 -0.000000162 0.000000568 -0.000000386 48 1 -0.000000076 0.000000712 -0.000000202 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001554 RMS 0.000000484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000299 RMS 0.000000061 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= 0.00D+00 DEPred=-1.33D-11 R=-0.00D+00 Trust test=-0.00D+00 RLast= 7.84D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00208 0.00314 0.00342 0.00420 0.00693 Eigenvalues --- 0.00849 0.00956 0.01331 0.01483 0.01655 Eigenvalues --- 0.01805 0.01915 0.02037 0.02072 0.02078 Eigenvalues --- 0.02139 0.02150 0.02169 0.02184 0.02194 Eigenvalues --- 0.02203 0.02211 0.02219 0.02236 0.02242 Eigenvalues --- 0.02261 0.02269 0.02286 0.02295 0.02405 Eigenvalues --- 0.02449 0.02500 0.03199 0.04546 0.04780 Eigenvalues --- 0.04888 0.05064 0.05448 0.05546 0.05598 Eigenvalues --- 0.05845 0.05929 0.06537 0.06701 0.07449 Eigenvalues --- 0.07472 0.08510 0.08659 0.09840 0.12720 Eigenvalues --- 0.14921 0.15364 0.15819 0.15903 0.15961 Eigenvalues --- 0.15993 0.16001 0.16002 0.16010 0.16019 Eigenvalues --- 0.16028 0.16098 0.16137 0.16943 0.18126 Eigenvalues --- 0.19091 0.19489 0.20764 0.21668 0.22109 Eigenvalues --- 0.22191 0.22859 0.23070 0.23505 0.23795 Eigenvalues --- 0.24234 0.24562 0.24804 0.24900 0.25010 Eigenvalues --- 0.25114 0.25378 0.25755 0.26233 0.26706 Eigenvalues --- 0.27493 0.28591 0.29548 0.29970 0.30756 Eigenvalues --- 0.32719 0.33564 0.34462 0.34500 0.34552 Eigenvalues --- 0.34685 0.34731 0.34786 0.35066 0.35349 Eigenvalues --- 0.35419 0.35446 0.35482 0.35496 0.35556 Eigenvalues --- 0.35679 0.35915 0.35996 0.36440 0.37006 Eigenvalues --- 0.39749 0.40964 0.41539 0.42242 0.42531 Eigenvalues --- 0.42975 0.44035 0.45490 0.45689 0.46795 Eigenvalues --- 0.46915 0.46964 0.47452 0.47718 0.47839 Eigenvalues --- 0.48076 0.48761 0.49269 0.51544 0.51823 Eigenvalues --- 0.52971 0.54203 0.54352 0.56791 0.59576 Eigenvalues --- 0.62415 0.68012 1.26607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 267 266 265 264 263 262 261 260 259 258 RFO step: Lambda=-7.54112509D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08477194D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003423 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 -0.00000 0.00000 -0.00000 -0.00000 3.27903 R2 3.23777 0.00000 0.00000 0.00000 0.00000 3.23777 R3 2.55707 -0.00000 0.00000 -0.00000 -0.00000 2.55707 R4 2.53667 0.00000 0.00000 -0.00000 -0.00000 2.53667 R5 2.64916 -0.00000 0.00000 0.00000 0.00000 2.64916 R6 1.84578 -0.00000 0.00000 -0.00000 -0.00000 1.84578 R7 2.54818 -0.00000 0.00000 -0.00000 -0.00000 2.54818 R8 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R9 2.72919 0.00000 0.00000 0.00000 0.00000 2.72919 R10 2.49586 -0.00000 0.00000 0.00000 0.00000 2.49586 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49618 0.00000 0.00000 0.00000 0.00000 2.49618 R13 2.46433 0.00000 0.00000 0.00000 0.00000 2.46433 R14 2.60306 -0.00000 0.00000 -0.00000 -0.00000 2.60306 R15 2.19649 0.00000 0.00000 0.00000 0.00000 2.19649 R16 2.04433 0.00000 0.00000 0.00000 0.00000 2.04433 R17 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R18 2.93360 0.00000 0.00000 0.00000 0.00000 2.93361 R19 2.06229 -0.00000 0.00000 -0.00000 -0.00000 2.06229 R20 2.06255 -0.00000 0.00000 -0.00000 -0.00000 2.06255 R21 2.95554 -0.00000 0.00000 -0.00000 -0.00000 2.95554 R22 2.87914 -0.00000 0.00000 -0.00000 -0.00000 2.87914 R23 2.89676 0.00000 0.00000 0.00000 0.00000 2.89677 R24 2.84058 -0.00000 0.00000 0.00000 0.00000 2.84058 R25 2.06661 -0.00000 0.00000 0.00000 0.00000 2.06661 R26 2.06442 -0.00000 0.00000 0.00000 0.00000 2.06442 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06500 -0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59094 0.00000 0.00000 0.00000 0.00000 2.59095 R30 2.04201 0.00000 0.00000 -0.00000 -0.00000 2.04201 R31 2.77577 0.00000 0.00000 0.00000 0.00000 2.77577 R32 2.70034 -0.00000 0.00000 -0.00000 -0.00000 2.70034 R33 2.64985 0.00000 0.00000 0.00000 0.00000 2.64985 R34 2.64868 -0.00000 0.00000 -0.00000 -0.00000 2.64868 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05052 0.00000 0.00000 -0.00000 -0.00000 2.05052 R37 2.64918 -0.00000 0.00000 0.00000 0.00000 2.64918 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64725 -0.00000 0.00000 -0.00000 -0.00000 2.64725 R40 2.61851 -0.00000 0.00000 0.00000 0.00000 2.61851 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 2.63625 -0.00000 0.00000 0.00000 0.00000 2.63625 R44 2.63798 -0.00000 0.00000 -0.00000 -0.00000 2.63798 R45 2.61936 0.00000 0.00000 -0.00000 -0.00000 2.61936 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61876 0.00000 0.00000 0.00000 0.00000 2.61876 R48 2.62818 0.00000 0.00000 -0.00000 -0.00000 2.62818 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61715 0.00000 0.00000 0.00000 0.00000 2.61715 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56465 -0.00000 0.00000 -0.00000 -0.00000 1.56465 A2 1.85758 0.00000 0.00000 -0.00000 -0.00000 1.85758 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.11036 -0.00000 0.00000 -0.00000 -0.00000 2.11036 A5 2.25826 0.00000 0.00000 0.00000 0.00000 2.25826 A6 1.78747 0.00000 0.00000 0.00000 0.00000 1.78747 A7 1.78454 -0.00000 0.00000 0.00000 0.00000 1.78454 A8 1.96018 0.00000 0.00000 0.00000 0.00000 1.96018 A9 2.01053 -0.00000 0.00000 -0.00000 -0.00000 2.01053 A10 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A11 2.15121 0.00000 0.00000 0.00000 0.00000 2.15121 A12 1.92827 -0.00000 0.00000 -0.00000 -0.00000 1.92827 A13 2.14580 0.00000 0.00000 0.00000 0.00000 2.14580 A14 2.20906 0.00000 0.00000 0.00000 0.00000 2.20906 A15 1.96613 -0.00000 0.00000 -0.00000 -0.00000 1.96613 A16 1.90001 0.00000 0.00000 0.00000 0.00000 1.90001 A17 1.85811 0.00000 0.00000 -0.00000 -0.00000 1.85811 A18 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A19 1.91261 0.00000 0.00000 -0.00000 -0.00000 1.91261 A20 1.89580 -0.00000 0.00000 0.00000 0.00000 1.89580 A21 1.91772 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000199 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.731965D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963930 7.975237 6.692540 2 9 0 -2.001261 10.812200 2.800648 3 9 0 2.380780 9.369798 -0.041616 4 8 0 1.081694 8.427959 4.472778 5 7 0 1.113068 11.199952 5.092886 6 7 0 2.115473 10.928010 5.952836 7 7 0 2.702509 12.609281 4.559569 8 7 0 -0.488440 7.381195 6.490051 9 7 0 3.763520 4.213864 11.973992 10 6 0 3.041958 11.797872 5.593183 11 6 0 1.480445 12.199204 4.271070 12 6 0 -0.110826 10.433505 5.113685 13 6 0 -0.055747 9.193713 4.181044 14 6 0 -1.351872 8.340600 4.376925 15 6 0 -1.362356 7.116081 3.454844 16 6 0 -1.474213 7.892847 5.806634 17 6 0 -2.183561 7.277737 8.049045 18 6 0 -0.863940 7.033000 7.768806 19 6 0 2.979740 4.694532 11.262893 20 6 0 0.123598 6.439556 8.679950 21 6 0 -0.114787 6.363622 10.059692 22 6 0 0.815679 5.790133 10.909667 23 6 0 2.015253 5.284744 10.389203 24 6 0 2.268891 5.362463 9.013688 25 6 0 1.328777 5.935293 8.172207 26 6 0 0.065412 9.648017 2.731832 27 6 0 1.181922 9.294124 1.974001 28 6 0 1.294459 9.726214 0.661783 29 6 0 0.328211 10.510794 0.052511 30 6 0 -0.790366 10.871018 0.796336 31 6 0 -0.900858 10.438657 2.107409 32 1 0 3.995476 11.851802 6.101327 33 1 0 0.834217 12.593213 3.498999 34 1 0 0.907116 7.988425 5.327389 35 1 0 -2.211777 8.973389 4.140059 36 1 0 -2.733605 7.070140 8.955699 37 1 0 -1.028502 6.771402 10.479517 38 1 0 0.624255 5.738221 11.976015 39 1 0 3.197582 4.971674 8.611807 40 1 0 1.519931 5.989546 7.106338 41 1 0 1.956947 8.682324 2.418507 42 1 0 0.450726 10.829917 -0.976330 43 1 0 -1.578968 11.482781 0.372260 44 1 0 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6.330192 9.522013 4.977407 5.915269 18 C 2.540889 6.344955 8.774482 4.073721 5.332222 19 C 8.184031 11.569175 12.247808 7.977889 9.158271 20 C 3.980068 7.628973 9.473485 4.750999 6.042139 21 C 4.696023 8.720227 10.830576 6.075086 7.040375 22 C 6.069949 9.945476 11.627302 6.961496 7.949183 23 C 6.759906 10.211333 11.208179 6.764276 7.990907 24 C 6.292593 9.302457 9.903019 5.605940 7.126352 25 C 4.977762 7.982921 8.964900 4.467685 6.102899 26 C 5.259498 2.373014 3.623582 2.356324 3.013414 27 C 6.418112 3.622230 2.346423 2.646540 3.655731 28 C 7.587478 4.076257 1.342347 4.031677 4.673273 29 C 7.833085 3.615181 2.350270 4.944158 5.147457 30 C 6.919187 2.342432 3.607214 4.794723 4.710796 31 C 5.598941 1.353145 4.065700 3.683530 3.680834 32 H 7.988155 6.923591 6.819336 4.781736 3.122521 33 H 6.778667 3.420473 5.031721 4.284720 2.135277 34 H 4.104730 4.776691 5.736383 0.976743 3.226657 35 H 2.842042 2.284637 6.223755 3.354870 4.113400 36 H 2.448292 7.240441 10.601747 6.041255 6.839120 37 H 4.419988 8.731515 11.360859 6.578604 7.294804 38 H 6.767158 10.808606 12.676640 7.983891 8.800392 39 H 7.118230 9.742139 9.741273 5.792620 7.451137 40 H 4.921301 7.361776 7.953641 3.615736 5.600701 41 H 6.556093 4.511077 2.589297 2.247398 3.768672 42 H 8.866828 4.503122 2.594368 5.988347 6.116453 43 H 7.359819 2.554423 4.507282 5.764140 5.441632 44 H 4.149906 2.310157 6.143989 3.358791 2.072648 45 H 3.491407 3.838469 6.765823 2.722263 2.042161 46 H 4.205778 4.649470 5.472872 2.618298 5.172280 47 H 3.463363 4.388215 6.570836 3.938015 5.954073 48 H 4.608649 3.470420 4.877690 3.354518 5.254030 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432704 6.421978 0.000000 9 N 9.167885 11.250886 7.627893 0.000000 10 C 1.320751 1.357191 5.724955 9.937431 0.000000 11 C 2.201712 1.320922 5.658056 11.327537 2.085035 12 C 2.430045 3.599430 3.369506 10.037843 3.468639 13 C 3.295638 4.406513 2.967147 10.005785 4.286205 14 C 4.604419 5.890077 2.476141 10.045526 5.721691 15 C 5.732893 6.922340 3.169621 10.357284 6.774189 16 C 4.703131 6.422221 1.304069 8.888479 5.974159 17 C 6.016667 8.029662 2.305341 7.756307 7.332729 18 C 5.229316 7.356199 1.377481 6.858899 6.534016 19 C 8.234070 10.375676 6.482781 1.162331 9.088835 20 C 5.617022 7.854541 2.461083 5.390125 6.837872 21 C 6.532531 8.786169 3.730604 4.829831 7.710111 22 C 7.256543 9.507084 4.874957 3.508158 8.325517 23 C 7.178987 9.386469 5.085958 2.591288 8.153329 24 C 6.353555 8.517252 4.248164 3.509500 7.328845 25 C 5.520119 7.712354 2.867500 4.831652 6.629946 26 C 4.026910 4.366233 4.423737 11.341232 4.655001 27 C 4.401390 4.470751 5.181131 11.509714 4.777758 28 C 5.487588 5.048506 6.530433 12.823741 5.627098 29 C 6.179176 5.509492 7.204390 13.913101 6.302383 30 C 5.919176 5.420669 6.684940 13.783888 6.209308 31 C 4.911724 4.869184 5.359638 12.563993 5.435428 32 H 2.099965 2.150014 6.343732 9.637431 1.081812 33 H 3.230454 2.148390 6.153125 12.272726 3.145201 34 H 3.239209 5.016502 1.915226 8.159883 4.374938 35 H 5.082500 6.127471 3.320759 10.942018 6.139300 36 H 6.885775 8.919606 3.349169 7.712395 8.186274 37 H 6.903101 9.113016 4.071775 5.633642 8.106189 38 H 8.089272 10.321544 5.833803 3.489792 9.127168 39 H 6.612036 8.660183 4.888190 3.492685 7.465473 40 H 5.106238 7.190647 2.519931 5.646308 6.192160 41 H 4.190432 4.534424 4.924463 10.702249 4.578477 42 H 7.127015 6.235610 8.277836 14.915012 7.128107 43 H 6.715616 6.093735 7.445780 14.696242 6.979275 44 H 3.257738 3.958143 4.082531 10.968946 4.115928 45 H 2.515373 4.185040 2.759198 9.212362 3.745350 46 H 5.631220 6.950418 2.986336 9.629688 6.655987 47 H 6.631677 7.912922 3.468298 10.537649 7.735496 48 H 6.078916 6.931770 4.176434 11.319069 6.977643 11 12 13 14 15 11 C 0.000000 12 C 2.521872 0.000000 13 C 3.376532 1.552397 0.000000 14 C 4.787699 2.542295 1.564005 0.000000 15 C 5.880976 3.914509 2.559521 1.532902 0.000000 16 C 5.443590 2.965459 2.519294 1.503169 2.479273 17 C 7.205475 4.782409 4.812482 3.912268 4.669817 18 C 6.664831 4.379530 4.265430 3.667799 4.343453 19 C 10.365982 8.961036 8.922410 8.914775 9.256528 20 C 7.379214 5.359554 5.278040 4.930213 5.474256 21 C 8.372988 6.405228 6.524677 6.142692 6.763626 22 C 9.251437 7.484164 7.590659 7.340291 7.878855 23 C 9.248099 7.672095 7.623013 7.538121 7.927633 24 C 8.357937 6.825580 6.590665 6.593845 6.867450 25 C 7.380952 5.626804 5.335128 5.232164 5.557874 26 C 3.298505 2.514215 1.523577 2.534633 2.995324 27 C 3.715527 3.581481 2.532380 3.619857 3.661983 28 C 4.379181 4.721707 3.806811 4.767104 4.655389 29 C 4.687708 5.080769 4.350507 5.121814 5.094896 30 C 4.358261 4.392345 3.848281 4.420286 4.636204 31 C 3.667637 3.108356 2.562042 3.123454 3.614979 32 H 3.129842 4.455190 5.212037 6.625423 7.624781 33 H 1.081178 2.857386 3.579639 4.861528 5.901343 34 H 4.378947 2.657121 1.921960 2.475971 3.068861 35 H 4.904646 2.737496 2.167646 1.093602 2.154212 36 H 8.124732 5.740406 5.871781 4.948577 5.669377 37 H 8.619784 6.560890 6.817962 6.309404 7.041044 38 H 10.091756 8.347311 8.553620 8.271857 8.857510 39 H 8.603938 7.281072 6.931192 7.069753 7.210116 40 H 6.826431 5.136030 4.615928 4.606994 4.786446 41 H 4.003435 3.821820 2.723783 3.860112 3.813776 42 H 5.520006 6.128684 5.434352 6.172795 6.059303 43 H 5.007394 5.073218 4.697539 5.095314 5.349516 44 H 2.723475 1.091316 2.188170 2.813057 4.223484 45 H 3.300829 1.091452 2.176488 2.731042 4.174186 46 H 6.060758 4.218442 2.781335 2.167862 1.092443 47 H 6.834318 4.708121 3.511275 2.170683 1.092973 48 H 5.862034 4.237242 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735482 6.607681 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719648 3.026242 2.501491 3.716134 1.402242 22 C 5.975446 4.403586 3.772379 2.451177 2.423296 23 C 6.322857 5.203692 4.267626 1.428957 2.798839 24 C 5.540656 4.941977 3.762320 2.451604 2.423591 25 C 4.157488 3.762159 2.485095 3.717190 1.401621 26 C 3.860761 6.240902 5.750923 10.286366 6.758529 27 C 4.869056 7.231767 6.548129 10.520072 7.364670 28 C 6.123420 8.524277 7.900751 11.855021 8.744372 29 C 6.573607 8.983663 8.547367 12.904734 9.541988 30 C 5.868580 8.213065 7.959342 12.724444 9.089805 31 C 4.527047 6.851261 6.606912 11.483767 7.761483 32 H 6.758525 7.930710 7.043810 8.882567 7.136745 33 H 5.722540 7.619986 7.213249 11.281422 8.075563 34 H 2.430954 4.179088 3.163857 7.097585 3.775257 35 H 2.118737 4.261009 4.330079 9.797716 5.699552 36 H 3.489917 1.080586 2.214891 6.603709 2.938925 37 H 4.826193 2.738199 2.728272 4.581820 2.162382 38 H 6.863472 5.067055 4.646696 2.673226 3.406842 39 H 6.182873 5.881439 4.632027 2.674419 3.407154 40 H 3.778450 4.032863 2.685237 4.591846 2.151397 41 H 4.886260 7.128789 6.269240 9.755601 6.899047 42 H 7.638087 10.050613 9.624049 13.922551 10.612541 43 H 6.513910 8.773879 8.661450 13.618665 9.866639 44 H 3.379849 5.136018 5.003910 9.876011 6.124090 45 H 2.551913 3.918852 3.530740 8.121788 4.475412 46 H 2.763978 4.793448 4.183914 8.566042 5.079269 47 H 2.689682 4.480794 4.392779 9.428155 5.578142 48 H 3.434282 5.703978 5.399761 10.234442 6.521949 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426821 1.400862 0.000000 25 C 2.414527 2.788911 2.410298 1.385655 0.000000 26 C 8.032264 9.073211 9.026371 7.917260 6.706571 27 C 8.697569 9.605114 9.358697 8.136133 7.051317 28 C 10.080362 10.988225 10.717691 9.473445 8.413009 29 C 10.841539 11.849055 11.704910 10.515429 9.373676 30 C 10.323894 11.431283 11.449937 10.355100 9.124452 31 C 8.970097 10.101239 10.181093 9.138476 7.876125 32 H 7.917261 8.365110 8.089092 7.319458 6.812114 33 H 9.096763 10.059833 10.113530 9.206184 8.149316 34 H 5.106757 6.000223 5.844641 4.726406 3.533573 35 H 6.800759 8.070081 8.397958 7.541050 6.166342 36 H 2.928512 4.248980 5.272024 5.286255 4.290068 37 H 1.085087 2.132820 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158354 3.409018 3.873518 39 H 3.873716 3.409324 2.157556 1.084754 2.148078 40 H 3.396254 3.873119 3.394009 2.142932 1.084233 41 H 8.249617 9.042514 8.664811 7.390210 6.406703 42 H 11.918950 12.915476 12.742528 11.532529 10.412687 43 H 11.054229 12.213825 12.315569 11.266703 10.003439 44 H 7.090893 8.248182 8.557980 7.779312 6.543218 45 H 5.418997 6.518643 6.814170 6.092876 4.902384 46 H 6.434513 7.421072 7.300058 6.144449 4.914859 47 H 6.773536 7.929189 8.084594 7.121591 5.810554 48 H 7.826553 8.928637 8.928152 7.816280 6.534877 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395956 2.380279 2.723385 2.395500 1.384939 32 H 5.626329 5.611830 6.434459 7.199674 7.211737 33 H 3.139074 3.651097 4.059717 4.058422 3.592995 34 H 3.193685 3.609097 4.993778 5.875526 5.632160 35 H 2.761126 4.038796 4.995883 5.052049 4.099010 36 H 7.294962 8.307921 9.595263 10.023949 9.208585 37 H 8.336558 9.142971 10.512610 11.160026 10.517964 38 H 10.052549 10.629945 12.015203 12.846597 12.382729 39 H 8.139581 8.173551 9.456765 10.591350 10.572964 40 H 5.885264 6.113540 7.452906 8.462762 8.305562 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411440 3.870182 3.380227 2.164331 1.084429 44 H 2.738362 3.986808 4.924685 4.980567 4.046572 45 H 3.459715 4.486825 5.711446 6.134234 5.429870 46 H 3.321290 3.651943 4.734076 5.439955 5.222885 47 H 4.004645 4.723694 5.636627 5.958194 5.404401 48 H 2.663037 3.187346 3.924797 4.234170 3.847349 31 32 33 34 35 31 C 0.000000 32 H 6.474755 0.000000 33 H 3.096630 4.161173 0.000000 34 H 4.431780 5.006259 4.955037 0.000000 35 H 2.827930 7.117712 4.774114 3.479569 0.000000 36 H 7.848882 8.734544 8.544545 5.221372 5.204330 37 H 9.140966 8.379699 9.278515 5.636683 6.814516 38 H 11.036733 9.124306 10.903889 7.024789 8.939329 39 H 9.433574 7.367177 9.477033 5.013424 8.079073 40 H 7.116467 6.442392 7.555892 2.745126 5.623858 41 H 3.368759 5.269189 4.209874 3.169422 4.519594 42 H 3.389588 7.981399 4.825437 6.929591 6.059130 43 H 2.135596 8.002051 4.102806 6.553201 4.570974 44 H 2.802974 5.152987 2.684251 3.639717 2.561263 45 H 4.102919 4.594117 3.789917 2.552692 3.023433 46 H 4.246932 7.399143 6.235489 2.645296 3.062039 47 H 4.425972 8.583121 6.822658 3.878726 2.513589 48 H 3.064510 7.871974 5.722018 3.742024 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306219 0.000000 38 H 4.708667 2.457351 0.000000 39 H 6.300857 4.958543 4.304358 0.000000 40 H 4.762393 4.299320 4.957737 2.473260 0.000000 41 H 8.205809 8.805931 10.089092 7.325644 5.423817 42 H 11.086978 12.243206 13.918287 11.567048 9.481661 43 H 9.720083 11.164979 13.133975 11.536901 9.226408 44 H 6.026953 7.105362 9.057765 8.292696 6.097757 45 H 4.824261 5.524376 7.339462 6.662736 4.587113 46 H 5.804900 6.869969 8.446128 6.371991 4.036517 47 H 5.371487 6.958544 8.857924 7.541279 5.154916 48 H 6.700657 8.106383 9.918048 8.081859 5.697042 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953017 2.522812 0.000000 44 H 4.472759 5.980393 4.525140 0.000000 45 H 4.562844 7.193157 6.080591 1.772827 0.000000 46 H 3.490849 6.395495 6.058332 4.762409 4.401568 47 H 4.892008 6.872569 5.984576 4.908076 4.821358 48 H 3.550086 5.131422 4.545185 4.413758 4.734833 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305668 0.0724291 0.0656208 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9868776682 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= -0.000040 -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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 439. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3009 2537. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 439. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3638 725. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 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 -0.000000047 -0.000000040 0.000000068 2 9 0.000000170 0.000000709 0.000000383 3 9 0.000000100 0.000000867 0.000000182 4 8 0.000000034 0.000000105 -0.000000197 5 7 -0.000000206 -0.000000022 0.000000542 6 7 0.000000474 -0.000000319 0.000000592 7 7 0.000000273 -0.000000114 0.000000872 8 7 -0.000000048 -0.000000097 -0.000000398 9 7 -0.000000464 -0.000001472 -0.000000823 10 6 0.000000242 -0.000000177 0.000000449 11 6 0.000000583 0.000000199 0.000000701 12 6 0.000000357 -0.000000030 0.000000260 13 6 0.000000147 0.000000455 0.000000209 14 6 0.000000017 0.000000224 -0.000000041 15 6 -0.000000143 0.000000532 -0.000000231 16 6 -0.000000099 0.000000088 -0.000000229 17 6 -0.000000166 -0.000000146 -0.000000433 18 6 -0.000000353 -0.000000430 0.000000097 19 6 -0.000000202 -0.000001421 -0.000000560 20 6 -0.000000235 -0.000000540 -0.000000378 21 6 -0.000000256 -0.000000790 -0.000000493 22 6 -0.000000247 -0.000001039 -0.000000523 23 6 -0.000000421 -0.000001021 -0.000000486 24 6 -0.000000354 -0.000000810 -0.000000725 25 6 -0.000000186 -0.000000622 -0.000000490 26 6 0.000000192 0.000000493 0.000000199 27 6 0.000000164 0.000000529 0.000000112 28 6 0.000000054 0.000000855 0.000000193 29 6 0.000000267 0.000000986 0.000000389 30 6 0.000000270 0.000000936 0.000000445 31 6 0.000000096 0.000000828 0.000000223 32 1 0.000000230 -0.000000443 0.000000636 33 1 0.000000318 0.000000363 0.000000759 34 1 -0.000000071 -0.000000068 0.000000048 35 1 0.000000063 0.000000503 0.000000061 36 1 -0.000000073 -0.000000403 -0.000000316 37 1 -0.000000159 -0.000000789 -0.000000343 38 1 -0.000000271 -0.000001221 -0.000000506 39 1 -0.000000312 -0.000000864 -0.000000620 40 1 -0.000000247 -0.000000424 -0.000000490 41 1 0.000000028 0.000000436 0.000000080 42 1 0.000000255 0.000001183 0.000000453 43 1 0.000000282 0.000001113 0.000000546 44 1 0.000000225 0.000000232 0.000000428 45 1 0.000000074 -0.000000027 0.000000380 46 1 -0.000000132 0.000000428 -0.000000382 47 1 -0.000000159 0.000000549 -0.000000405 48 1 -0.000000063 0.000000716 -0.000000236 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001472 RMS 0.000000486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000220 RMS 0.000000059 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= -6.18D-11 DEPred=-2.73D-11 R= 2.26D+00 Trust test= 2.26D+00 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00208 0.00314 0.00342 0.00420 0.00693 Eigenvalues --- 0.00849 0.00956 0.01331 0.01483 0.01655 Eigenvalues --- 0.01805 0.01915 0.02037 0.02072 0.02078 Eigenvalues --- 0.02139 0.02150 0.02169 0.02184 0.02194 Eigenvalues --- 0.02203 0.02211 0.02219 0.02236 0.02242 Eigenvalues --- 0.02261 0.02269 0.02286 0.02295 0.02405 Eigenvalues --- 0.02449 0.02500 0.03199 0.04546 0.04780 Eigenvalues --- 0.04888 0.05064 0.05448 0.05546 0.05598 Eigenvalues --- 0.05845 0.05929 0.06537 0.06701 0.07449 Eigenvalues --- 0.07472 0.08510 0.08659 0.09840 0.12720 Eigenvalues --- 0.14921 0.15364 0.15819 0.15903 0.15961 Eigenvalues --- 0.15993 0.16001 0.16002 0.16010 0.16019 Eigenvalues --- 0.16028 0.16098 0.16137 0.16943 0.18126 Eigenvalues --- 0.19091 0.19489 0.20764 0.21668 0.22109 Eigenvalues --- 0.22191 0.22859 0.23070 0.23505 0.23795 Eigenvalues --- 0.24234 0.24562 0.24804 0.24900 0.25010 Eigenvalues --- 0.25114 0.25378 0.25755 0.26233 0.26706 Eigenvalues --- 0.27493 0.28591 0.29548 0.29970 0.30756 Eigenvalues --- 0.32719 0.33564 0.34462 0.34500 0.34552 Eigenvalues --- 0.34685 0.34731 0.34786 0.35066 0.35349 Eigenvalues --- 0.35419 0.35446 0.35482 0.35496 0.35556 Eigenvalues --- 0.35679 0.35915 0.35996 0.36440 0.37006 Eigenvalues --- 0.39749 0.40964 0.41539 0.42242 0.42531 Eigenvalues --- 0.42975 0.44035 0.45490 0.45689 0.46795 Eigenvalues --- 0.46915 0.46964 0.47452 0.47718 0.47839 Eigenvalues --- 0.48076 0.48761 0.49269 0.51544 0.51823 Eigenvalues --- 0.52971 0.54203 0.54352 0.56791 0.59576 Eigenvalues --- 0.62415 0.68012 1.26607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 268 267 266 265 264 263 262 261 260 259 RFO step: Lambda=-5.87916925D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08477187D-03 Quartic linear search produced a step of -0.11301. Iteration 1 RMS(Cart)= 0.00000627 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 0.00000 0.00000 0.00000 0.00000 3.27903 R2 3.23777 -0.00000 -0.00000 -0.00000 -0.00000 3.23777 R3 2.55707 0.00000 0.00000 0.00000 0.00000 2.55707 R4 2.53667 -0.00000 0.00000 -0.00000 -0.00000 2.53667 R5 2.64916 0.00000 -0.00000 0.00000 0.00000 2.64916 R6 1.84578 0.00000 0.00000 0.00000 0.00000 1.84578 R7 2.54818 0.00000 0.00000 0.00000 0.00000 2.54818 R8 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R9 2.72919 -0.00000 -0.00000 -0.00000 -0.00000 2.72919 R10 2.49586 0.00000 -0.00000 -0.00000 -0.00000 2.49586 R11 2.56472 -0.00000 -0.00000 -0.00000 -0.00000 2.56472 R12 2.49618 -0.00000 -0.00000 -0.00000 -0.00000 2.49618 R13 2.46433 -0.00000 -0.00000 -0.00000 -0.00000 2.46433 R14 2.60306 0.00000 0.00000 0.00000 0.00000 2.60306 R15 2.19649 -0.00000 -0.00000 -0.00000 -0.00000 2.19649 R16 2.04433 -0.00000 -0.00000 -0.00000 -0.00000 2.04433 R17 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R18 2.93361 -0.00000 -0.00000 -0.00000 -0.00000 2.93360 R19 2.06229 0.00000 0.00000 0.00000 0.00000 2.06229 R20 2.06255 0.00000 0.00000 0.00000 0.00000 2.06255 R21 2.95554 0.00000 0.00000 0.00000 0.00000 2.95554 R22 2.87914 0.00000 0.00000 0.00000 0.00000 2.87914 R23 2.89677 -0.00000 -0.00000 -0.00000 -0.00000 2.89676 R24 2.84058 0.00000 -0.00000 -0.00000 -0.00000 2.84058 R25 2.06661 0.00000 -0.00000 -0.00000 -0.00000 2.06661 R26 2.06442 0.00000 -0.00000 0.00000 0.00000 2.06442 R27 2.06542 0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R29 2.59095 -0.00000 -0.00000 -0.00000 -0.00000 2.59095 R30 2.04201 -0.00000 0.00000 -0.00000 -0.00000 2.04201 R31 2.77577 -0.00000 -0.00000 -0.00000 -0.00000 2.77577 R32 2.70034 0.00000 0.00000 0.00000 0.00000 2.70034 R33 2.64985 -0.00000 -0.00000 -0.00000 -0.00000 2.64985 R34 2.64868 0.00000 0.00000 0.00000 0.00000 2.64868 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05052 -0.00000 0.00000 -0.00000 -0.00000 2.05052 R37 2.64918 -0.00000 -0.00000 -0.00000 -0.00000 2.64918 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64725 0.00000 0.00000 0.00000 0.00000 2.64725 R40 2.61851 0.00000 -0.00000 -0.00000 -0.00000 2.61851 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 2.63625 0.00000 -0.00000 0.00000 0.00000 2.63625 R44 2.63798 0.00000 0.00000 0.00000 0.00000 2.63798 R45 2.61936 0.00000 0.00000 0.00000 0.00000 2.61936 R46 2.04628 0.00000 -0.00000 0.00000 0.00000 2.04628 R47 2.61876 -0.00000 -0.00000 -0.00000 -0.00000 2.61876 R48 2.62818 -0.00000 0.00000 -0.00000 0.00000 2.62818 R49 2.04873 -0.00000 -0.00000 -0.00000 -0.00000 2.04873 R50 2.61715 -0.00000 -0.00000 -0.00000 -0.00000 2.61715 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56465 0.00000 0.00000 0.00000 0.00000 1.56465 A2 1.85758 -0.00000 0.00000 0.00000 0.00000 1.85758 A3 1.91396 -0.00000 -0.00000 -0.00000 -0.00000 1.91396 A4 2.11036 0.00000 0.00000 0.00000 0.00000 2.11036 A5 2.25826 -0.00000 -0.00000 -0.00000 -0.00000 2.25826 A6 1.78747 -0.00000 -0.00000 -0.00000 -0.00000 1.78747 A7 1.78454 0.00000 -0.00000 -0.00000 -0.00000 1.78454 A8 1.96018 0.00000 -0.00000 0.00000 0.00000 1.96018 A9 2.01053 0.00000 0.00000 0.00000 0.00000 2.01053 A10 2.12142 -0.00000 -0.00000 -0.00000 -0.00000 2.12142 A11 2.15121 -0.00000 -0.00000 -0.00000 -0.00000 2.15121 A12 1.92827 0.00000 0.00000 0.00000 0.00000 1.92827 A13 2.14580 -0.00000 -0.00000 -0.00000 -0.00000 2.14580 A14 2.20906 -0.00000 -0.00000 -0.00000 -0.00000 2.20906 A15 1.96613 0.00000 0.00000 0.00000 0.00000 1.96613 A16 1.90001 -0.00000 -0.00000 -0.00000 -0.00000 1.90001 A17 1.85811 -0.00000 0.00000 0.00000 0.00000 1.85811 A18 1.92877 -0.00000 -0.00000 -0.00000 -0.00000 1.92877 A19 1.91261 -0.00000 0.00000 0.00000 0.00000 1.91261 A20 1.89580 0.00000 -0.00000 -0.00000 -0.00000 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2.09377 A58 2.09562 -0.00000 -0.00000 -0.00000 -0.00000 2.09562 A59 2.09378 -0.00000 0.00000 -0.00000 -0.00000 2.09378 A60 2.09023 0.00000 0.00000 0.00000 0.00000 2.09023 A61 2.09301 -0.00000 -0.00000 -0.00000 -0.00000 2.09301 A62 2.09994 0.00000 0.00000 0.00000 0.00000 2.09994 A63 2.10844 -0.00000 -0.00000 0.00000 -0.00000 2.10844 A64 2.08255 -0.00000 -0.00000 -0.00000 -0.00000 2.08255 A65 2.09216 0.00000 0.00000 0.00000 0.00000 2.09216 A66 2.09985 -0.00000 -0.00000 -0.00000 -0.00000 2.09985 A67 2.14042 0.00000 0.00000 0.00000 0.00000 2.14042 A68 2.04281 -0.00000 -0.00000 0.00000 0.00000 2.04281 A69 2.09460 -0.00000 -0.00000 -0.00000 -0.00000 2.09460 A70 2.08652 -0.00000 -0.00000 -0.00000 -0.00000 2.08652 A71 2.10207 0.00000 0.00000 0.00000 0.00000 2.10207 A72 2.07032 -0.00000 -0.00000 0.00000 -0.00000 2.07032 A73 2.07626 -0.00000 -0.00000 -0.00000 -0.00000 2.07626 A74 2.13661 0.00000 0.00000 0.00000 0.00000 2.13661 A75 2.06268 0.00000 -0.00000 0.00000 0.00000 2.06268 A76 2.10028 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0.00000 0.00466 D101 -3.12612 0.00000 0.00000 0.00000 0.00000 -3.12612 D102 0.01441 -0.00000 0.00000 0.00000 0.00000 0.01441 D103 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D104 3.14068 -0.00000 -0.00000 -0.00000 -0.00000 3.14068 D105 -0.01260 -0.00000 -0.00000 -0.00000 -0.00000 -0.01260 D106 3.12607 -0.00000 -0.00000 -0.00000 -0.00000 3.12606 D107 -3.13848 -0.00000 0.00000 -0.00000 -0.00000 -3.13848 D108 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D109 3.14106 -0.00000 -0.00000 -0.00000 -0.00000 3.14106 D110 -0.00037 -0.00000 -0.00000 -0.00000 -0.00000 -0.00037 D111 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D112 -3.14090 0.00000 0.00000 0.00000 0.00000 -3.14090 D113 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14117 D114 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D115 0.00026 -0.00000 -0.00000 -0.00000 -0.00000 0.00026 D116 -3.14159 -0.00000 -0.00000 -0.00000 -0.00000 -3.14159 D117 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D118 -3.14079 0.00000 -0.00000 0.00000 0.00000 -3.14079 D119 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D120 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D121 3.13842 0.00000 -0.00000 0.00000 -0.00000 3.13842 D122 -0.00029 -0.00000 -0.00000 -0.00000 -0.00000 -0.00029 D123 -0.00389 0.00000 -0.00000 0.00000 0.00000 -0.00389 D124 3.14058 0.00000 0.00000 -0.00000 0.00000 3.14058 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 0.000006 0.000004 NO Predicted change in Energy=-2.505783D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963926 7.975252 6.692545 2 9 0 -2.001263 10.812195 2.800643 3 9 0 2.380786 9.369803 -0.041612 4 8 0 1.081694 8.427958 4.472778 5 7 0 1.113063 11.199952 5.092888 6 7 0 2.115469 10.928011 5.952839 7 7 0 2.702503 12.609282 4.559571 8 7 0 -0.488443 7.381189 6.490049 9 7 0 3.763521 4.213858 11.973985 10 6 0 3.041952 11.797874 5.593186 11 6 0 1.480440 12.199204 4.271072 12 6 0 -0.110829 10.433503 5.113685 13 6 0 -0.055748 9.193712 4.181044 14 6 0 -1.351872 8.340596 4.376924 15 6 0 -1.362353 7.116077 3.454844 16 6 0 -1.474214 7.892846 5.806633 17 6 0 -2.183557 7.277754 8.049050 18 6 0 -0.863939 7.033003 7.768807 19 6 0 2.979741 4.694526 11.262888 20 6 0 0.123598 6.439557 8.679950 21 6 0 -0.114784 6.363625 10.059693 22 6 0 0.815683 5.790135 10.909665 23 6 0 2.015254 5.284740 10.389200 24 6 0 2.268888 5.362456 9.013684 25 6 0 1.328774 5.935290 8.172205 26 6 0 0.065412 9.648016 2.731831 27 6 0 1.181924 9.294125 1.974002 28 6 0 1.294463 9.726216 0.661785 29 6 0 0.328215 10.510794 0.052512 30 6 0 -0.790365 10.871016 0.796335 31 6 0 -0.900858 10.438655 2.107407 32 1 0 3.995470 11.851805 6.101331 33 1 0 0.834212 12.593213 3.499001 34 1 0 0.907115 7.988423 5.327388 35 1 0 -2.211778 8.973385 4.140056 36 1 0 -2.733599 7.070166 8.955708 37 1 0 -1.028497 6.771409 10.479519 38 1 0 0.624261 5.738225 11.976015 39 1 0 3.197576 4.971664 8.611801 40 1 0 1.519925 5.989540 7.106334 41 1 0 1.956950 8.682327 2.418510 42 1 0 0.450732 10.829918 -0.976329 43 1 0 -1.578966 11.482777 0.372257 44 1 0 -0.940221 11.085502 4.834440 45 1 0 -0.254947 10.108845 6.145720 46 1 0 -0.479325 6.499205 3.636947 47 1 0 -2.254904 6.511471 3.634831 48 1 0 -1.362594 7.423913 2.406348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911402 0.000000 3 F 8.709742 5.418604 0.000000 4 O 4.636739 4.240901 4.791078 0.000000 5 N 5.438698 3.886357 5.596398 2.840681 0.000000 6 N 5.921673 5.186254 6.199343 3.083753 1.348438 7 N 7.624450 5.333738 5.636366 4.485312 2.190196 8 N 2.553808 5.260431 7.406056 2.762324 4.370335 9 N 9.343460 12.685464 13.148015 9.012156 10.157753 10 C 7.203583 5.848408 6.171193 4.056384 2.080486 11 C 6.592246 4.025942 5.235970 3.797628 1.344936 12 C 4.083621 3.011198 5.823804 2.419727 1.444226 13 C 4.031103 2.882711 4.878374 1.401878 2.494510 14 C 2.845048 3.002527 5.874987 2.437019 3.842450 15 C 3.712940 3.807554 5.596032 2.954757 5.048654 16 C 1.735187 4.223311 7.158520 2.932265 4.259153 17 C 1.713355 6.330188 9.522012 4.977405 5.915255 18 C 2.540889 6.344954 8.774482 4.073720 5.332217 19 C 8.184031 11.569176 12.247803 7.977887 9.158272 20 C 3.980068 7.628973 9.473483 4.750998 6.042136 21 C 4.696023 8.720228 10.830574 6.075084 7.040370 22 C 6.069949 9.945477 11.627298 6.961494 7.949180 23 C 6.759907 10.211334 11.208175 6.764274 7.990907 24 C 6.292593 9.302457 9.903016 5.605939 7.126354 25 C 4.977762 7.982921 8.964898 4.467684 6.102900 26 C 5.259495 2.373014 3.623582 2.356324 3.013415 27 C 6.418111 3.622230 2.346423 2.646539 3.655731 28 C 7.587478 4.076258 1.342347 4.031676 4.673273 29 C 7.833085 3.615181 2.350270 4.944157 5.147458 30 C 6.919185 2.342432 3.607214 4.794723 4.710797 31 C 5.598938 1.353145 4.065700 3.683530 3.680836 32 H 7.988141 6.923592 6.819332 4.781736 3.122521 33 H 6.778653 3.420474 5.031720 4.284721 2.135278 34 H 4.104728 4.776692 5.736382 0.976743 3.226659 35 H 2.842041 2.284636 6.223756 3.354870 4.113399 36 H 2.448292 7.240436 10.601747 6.041251 6.839102 37 H 4.419989 8.731516 11.360857 6.578602 7.294797 38 H 6.767158 10.808607 12.676636 7.983888 8.800387 39 H 7.118230 9.742140 9.741270 5.792620 7.451142 40 H 4.921300 7.361776 7.953641 3.615736 5.600705 41 H 6.556093 4.511077 2.589298 2.247397 3.768671 42 H 8.866828 4.503122 2.594367 5.988346 6.116454 43 H 7.359817 2.554423 4.507282 5.764140 5.441634 44 H 4.149891 2.310159 6.143988 3.358791 2.072647 45 H 3.491391 3.838471 6.765823 2.722264 2.042161 46 H 4.205787 4.649471 5.472875 2.618297 5.172280 47 H 3.463377 4.388215 6.570839 3.938015 5.954073 48 H 4.608657 3.470421 4.877693 3.354517 5.254031 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432707 6.421980 0.000000 9 N 9.167886 11.250886 7.627892 0.000000 10 C 1.320751 1.357191 5.724958 9.937432 0.000000 11 C 2.201712 1.320922 5.658059 11.327537 2.085035 12 C 2.430045 3.599430 3.369508 10.037843 3.468639 13 C 3.295639 4.406512 2.967148 10.005784 4.286204 14 C 4.604419 5.890076 2.476140 10.045525 5.721691 15 C 5.732893 6.922339 3.169617 10.357279 6.774188 16 C 4.703129 6.422219 1.304069 8.888479 5.974157 17 C 6.016652 8.029648 2.305341 7.756308 7.332715 18 C 5.229311 7.356194 1.377481 6.858899 6.534011 19 C 8.234070 10.375677 6.482780 1.162331 9.088836 20 C 5.617019 7.854538 2.461083 5.390126 6.837869 21 C 6.532525 8.786163 3.730605 4.829831 7.710105 22 C 7.256538 9.507079 4.874957 3.508159 8.325513 23 C 7.178986 9.386469 5.085958 2.591288 8.153329 24 C 6.353559 8.517254 4.248163 3.509501 7.328849 25 C 5.520121 7.712355 2.867499 4.831652 6.629948 26 C 4.026911 4.366232 4.423738 11.341230 4.655000 27 C 4.401390 4.470749 5.181132 11.509710 4.777756 28 C 5.487588 5.048503 6.530434 12.823736 5.627095 29 C 6.179175 5.509490 7.204391 13.913097 6.302381 30 C 5.919177 5.420668 6.684941 13.783886 6.209307 31 C 4.911725 4.869183 5.359639 12.563992 5.435429 32 H 2.099964 2.150013 6.343735 9.637433 1.081812 33 H 3.230455 2.148390 6.153127 12.272726 3.145201 34 H 3.239211 5.016503 1.915227 8.159881 4.374939 35 H 5.082500 6.127470 3.320759 10.942018 6.139299 36 H 6.885757 8.919587 3.349169 7.712397 8.186254 37 H 6.903093 9.113008 4.071776 5.633643 8.106180 38 H 8.089266 10.321538 5.833803 3.489793 9.127161 39 H 6.612043 8.660189 4.888188 3.492684 7.465480 40 H 5.106243 7.190652 2.519928 5.646308 6.192166 41 H 4.190430 4.534420 4.924463 10.702244 4.578474 42 H 7.127015 6.235607 8.277836 14.915008 7.128105 43 H 6.715617 6.093734 7.445781 14.696240 6.979275 44 H 3.257738 3.958143 4.082533 10.968947 4.115928 45 H 2.515374 4.185040 2.759200 9.212363 3.745351 46 H 5.631219 6.950417 2.986331 9.629681 6.655986 47 H 6.631677 7.912922 3.468294 10.537645 7.735495 48 H 6.078916 6.931770 4.176431 11.319063 6.977642 11 12 13 14 15 11 C 0.000000 12 C 2.521872 0.000000 13 C 3.376531 1.552397 0.000000 14 C 4.787698 2.542295 1.564006 0.000000 15 C 5.880976 3.914509 2.559521 1.532902 0.000000 16 C 5.443588 2.965456 2.519293 1.503169 2.479273 17 C 7.205462 4.782397 4.812478 3.912269 4.669823 18 C 6.664826 4.379526 4.265429 3.667799 4.343454 19 C 10.365982 8.961036 8.922409 8.914774 9.256524 20 C 7.379211 5.359552 5.278038 4.930212 5.474254 21 C 8.372984 6.405225 6.524675 6.142692 6.763626 22 C 9.251433 7.484162 7.590658 7.340290 7.878853 23 C 9.248099 7.672095 7.623012 7.538120 7.927630 24 C 8.357939 6.825581 6.590665 6.593843 6.867445 25 C 7.380953 5.626804 5.335127 5.232162 5.557870 26 C 3.298504 2.514216 1.523577 2.534634 2.995325 27 C 3.715525 3.581481 2.532380 3.619858 3.661985 28 C 4.379179 4.721707 3.806811 4.767105 4.655392 29 C 4.687707 5.080769 4.350507 5.121816 5.094899 30 C 4.358261 4.392346 3.848281 4.420287 4.636206 31 C 3.667637 3.108357 2.562043 3.123455 3.614981 32 H 3.129842 4.455190 5.212037 6.625423 7.624781 33 H 1.081178 2.857386 3.579639 4.861528 5.901344 34 H 4.378948 2.657122 1.921961 2.475971 3.068859 35 H 4.904645 2.737496 2.167646 1.093602 2.154212 36 H 8.124714 5.740391 5.871776 4.948578 5.669385 37 H 8.619777 6.560886 6.817961 6.309405 7.041045 38 H 10.091751 8.347308 8.553618 8.271857 8.857509 39 H 8.603943 7.281075 6.931192 7.069751 7.210109 40 H 6.826434 5.136031 4.615928 4.606991 4.786439 41 H 4.003433 3.821818 2.723783 3.860113 3.813778 42 H 5.520005 6.128684 5.434352 6.172797 6.059305 43 H 5.007394 5.073219 4.697539 5.095315 5.349517 44 H 2.723475 1.091316 2.188170 2.813056 4.223484 45 H 3.300830 1.091453 2.176489 2.731042 4.174185 46 H 6.060758 4.218441 2.781335 2.167862 1.092443 47 H 6.834318 4.708121 3.511275 2.170683 1.092973 48 H 5.862034 4.237242 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735482 6.607682 5.696574 0.000000 20 C 3.594579 2.534477 1.468873 4.227796 0.000000 21 C 4.719648 3.026242 2.501491 3.716134 1.402242 22 C 5.975447 4.403586 3.772379 2.451177 2.423296 23 C 6.322857 5.203693 4.267626 1.428957 2.798839 24 C 5.540655 4.941978 3.762320 2.451604 2.423591 25 C 4.157487 3.762160 2.485095 3.717191 1.401621 26 C 3.860761 6.240899 5.750923 10.286364 6.758528 27 C 4.869057 7.231765 6.548129 10.520068 7.364668 28 C 6.123421 8.524276 7.900751 11.855017 8.744370 29 C 6.573608 8.983662 8.547367 12.904731 9.541987 30 C 5.868580 8.213063 7.959342 12.724443 9.089804 31 C 4.527047 6.851258 6.606911 11.483766 7.761482 32 H 6.758524 7.930696 7.043805 8.882568 7.136743 33 H 5.722538 7.619973 7.213244 11.281422 8.075560 34 H 2.430954 4.179085 3.163856 7.097583 3.775255 35 H 2.118737 4.261009 4.330079 9.797716 5.699552 36 H 3.489917 1.080586 2.214891 6.603711 2.938926 37 H 4.826194 2.738199 2.728273 4.581820 2.162382 38 H 6.863473 5.067055 4.646696 2.673227 3.406842 39 H 6.182872 5.881440 4.632027 2.674419 3.407154 40 H 3.778448 4.032864 2.685237 4.591847 2.151398 41 H 4.886261 7.128787 6.269240 9.755597 6.899045 42 H 7.638087 10.050613 9.624049 13.922548 10.612540 43 H 6.513910 8.773877 8.661450 13.618664 9.866639 44 H 3.379846 5.136006 5.003906 9.876012 6.124088 45 H 2.551910 3.918837 3.530734 8.121789 4.475409 46 H 2.763979 4.793454 4.183914 8.566036 5.079267 47 H 2.689683 4.480804 4.392782 9.428151 5.578141 48 H 3.434282 5.703983 5.399762 10.234437 6.521947 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426821 1.400862 0.000000 25 C 2.414527 2.788911 2.410298 1.385655 0.000000 26 C 8.032263 9.073209 9.026369 7.917259 6.706570 27 C 8.697567 9.605111 9.358694 8.136130 7.051315 28 C 10.080360 10.988222 10.717688 9.473442 8.413008 29 C 10.841537 11.849052 11.704908 10.515427 9.373675 30 C 10.323894 11.431282 11.449936 10.355099 9.124451 31 C 8.970096 10.101238 10.181092 9.138476 7.876124 32 H 7.917255 8.365105 8.089092 7.319462 6.812117 33 H 9.096759 10.059829 10.113529 9.206186 8.149317 34 H 5.106755 6.000221 5.844639 4.726405 3.533572 35 H 6.800759 8.070081 8.397958 7.541049 6.166341 36 H 2.928511 4.248980 5.272025 5.286257 4.290070 37 H 1.085087 2.132820 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158353 3.409018 3.873518 39 H 3.873716 3.409324 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394009 2.142933 1.084233 41 H 8.249614 9.042510 8.664807 7.390207 6.406701 42 H 11.918949 12.915474 12.742526 11.532527 10.412685 43 H 11.054228 12.213825 12.315569 11.266702 10.003438 44 H 7.090891 8.248180 8.557980 7.779313 6.543218 45 H 5.418994 6.518641 6.814170 6.092878 4.902385 46 H 6.434511 7.421069 7.300052 6.144442 4.914854 47 H 6.773538 7.929189 8.084591 7.121585 5.810550 48 H 7.826552 8.928635 8.928148 7.816274 6.534873 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395957 2.380279 2.723385 2.395500 1.384939 32 H 5.626328 5.611827 6.434456 7.199672 7.211737 33 H 3.139074 3.651096 4.059716 4.058421 3.592995 34 H 3.193685 3.609096 4.993778 5.875526 5.632160 35 H 2.761126 4.038796 4.995883 5.052050 4.099011 36 H 7.294958 8.307919 9.595261 10.023948 9.208582 37 H 8.336557 9.142969 10.512608 11.160025 10.517963 38 H 10.052547 10.629942 12.015200 12.846594 12.382728 39 H 8.139580 8.173549 9.456763 10.591347 10.572963 40 H 5.885264 6.113539 7.452905 8.462761 8.305561 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910986 3.405548 2.147896 1.084142 2.164335 43 H 3.411440 3.870182 3.380227 2.164331 1.084429 44 H 2.738362 3.986807 4.924685 4.980568 4.046573 45 H 3.459715 4.486825 5.711447 6.134234 5.429871 46 H 3.321292 3.651946 4.734079 5.439958 5.222887 47 H 4.004646 4.723696 5.636630 5.958197 5.404403 48 H 2.663038 3.187348 3.924799 4.234173 3.847351 31 32 33 34 35 31 C 0.000000 32 H 6.474755 0.000000 33 H 3.096631 4.161173 0.000000 34 H 4.431781 5.006261 4.955038 0.000000 35 H 2.827930 7.117712 4.774113 3.479569 0.000000 36 H 7.848878 8.734524 8.544528 5.221369 5.204329 37 H 9.140966 8.379690 9.278509 5.636681 6.814518 38 H 11.036732 9.124298 10.903884 7.024787 8.939330 39 H 9.433573 7.367186 9.477037 5.013424 8.079071 40 H 7.116466 6.442399 7.555895 2.745126 5.623855 41 H 3.368759 5.269186 4.209873 3.169421 4.519594 42 H 3.389588 7.981396 4.825437 6.929591 6.059131 43 H 2.135596 8.002051 4.102807 6.553201 4.570975 44 H 2.802975 5.152987 2.684250 3.639718 2.561262 45 H 4.102920 4.594118 3.789917 2.552694 3.023432 46 H 4.246934 7.399142 6.235490 2.645293 3.062039 47 H 4.425973 8.583121 6.822658 3.878724 2.513590 48 H 3.064512 7.871974 5.722019 3.742021 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306216 0.000000 38 H 4.708667 2.457351 0.000000 39 H 6.300859 4.958543 4.304358 0.000000 40 H 4.762395 4.299320 4.957737 2.473260 0.000000 41 H 8.205807 8.805928 10.089087 7.325642 5.423817 42 H 11.086976 12.243205 13.918285 11.567045 9.481660 43 H 9.720080 11.164980 13.133975 11.536900 9.226407 44 H 6.026938 7.105358 9.057763 8.292698 6.097758 45 H 4.824242 5.524371 7.339459 6.662740 4.587115 46 H 5.804909 6.869970 8.446126 6.371983 4.036510 47 H 5.371500 6.958548 8.857925 7.541272 5.154908 48 H 6.700664 8.106385 9.918047 8.081852 5.697035 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953018 2.522812 0.000000 44 H 4.472758 5.980393 4.525141 0.000000 45 H 4.562843 7.193157 6.080592 1.772827 0.000000 46 H 3.490851 6.395498 6.058334 4.762408 4.401567 47 H 4.892011 6.872572 5.984578 4.908076 4.821358 48 H 3.550088 5.131425 4.545187 4.413758 4.734833 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305668 0.0724291 0.0656209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9871152390 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= -0.000005 0.000003 -0.000002 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1904. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 1331 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1904. Iteration 1 A^-1*A deviation from orthogonality is 3.61D-15 for 2856 2396. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 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 -0.000000097 0.000000082 -0.000000137 2 9 0.000000234 0.000000699 0.000000413 3 9 0.000000131 0.000000839 0.000000159 4 8 -0.000000026 0.000000098 -0.000000021 5 7 0.000000285 0.000000009 0.000000517 6 7 0.000000212 -0.000000284 0.000000391 7 7 0.000000378 -0.000000026 0.000000767 8 7 -0.000000113 -0.000000021 -0.000000168 9 7 -0.000000440 -0.000001493 -0.000000793 10 6 0.000000281 -0.000000282 0.000000657 11 6 0.000000224 0.000000142 0.000000725 12 6 0.000000171 0.000000109 0.000000378 13 6 0.000000086 0.000000275 0.000000151 14 6 -0.000000026 0.000000349 -0.000000064 15 6 -0.000000083 0.000000527 -0.000000265 16 6 0.000000008 0.000000070 -0.000000098 17 6 -0.000000135 -0.000000330 -0.000000292 18 6 -0.000000101 -0.000000328 -0.000000318 19 6 -0.000000240 -0.000001393 -0.000000579 20 6 -0.000000203 -0.000000604 -0.000000387 21 6 -0.000000198 -0.000000728 -0.000000445 22 6 -0.000000355 -0.000001044 -0.000000473 23 6 -0.000000380 -0.000001022 -0.000000623 24 6 -0.000000281 -0.000000798 -0.000000684 25 6 -0.000000319 -0.000000654 -0.000000491 26 6 0.000000103 0.000000539 0.000000199 27 6 0.000000085 0.000000593 0.000000163 28 6 0.000000128 0.000000811 0.000000250 29 6 0.000000215 0.000001010 0.000000360 30 6 0.000000231 0.000000973 0.000000435 31 6 0.000000203 0.000000692 0.000000356 32 1 0.000000296 -0.000000435 0.000000656 33 1 0.000000367 0.000000321 0.000000763 34 1 -0.000000054 -0.000000015 -0.000000075 35 1 0.000000045 0.000000453 0.000000044 36 1 -0.000000162 -0.000000421 -0.000000290 37 1 -0.000000177 -0.000000818 -0.000000335 38 1 -0.000000281 -0.000001246 -0.000000496 39 1 -0.000000310 -0.000000843 -0.000000629 40 1 -0.000000227 -0.000000404 -0.000000436 41 1 0.000000031 0.000000429 0.000000034 42 1 0.000000246 0.000001190 0.000000423 43 1 0.000000291 0.000001115 0.000000534 44 1 0.000000223 0.000000198 0.000000435 45 1 0.000000126 -0.000000016 0.000000276 46 1 -0.000000159 0.000000409 -0.000000390 47 1 -0.000000160 0.000000559 -0.000000390 48 1 -0.000000073 0.000000713 -0.000000211 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001493 RMS 0.000000479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000165 RMS 0.000000024 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= 2.32D-11 DEPred=-2.51D-12 R=-9.26D+00 Trust test=-9.26D+00 RLast= 3.15D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00208 0.00314 0.00342 0.00420 0.00693 Eigenvalues --- 0.00849 0.00956 0.01331 0.01483 0.01655 Eigenvalues --- 0.01805 0.01915 0.02037 0.02072 0.02078 Eigenvalues --- 0.02139 0.02150 0.02169 0.02184 0.02194 Eigenvalues --- 0.02203 0.02211 0.02219 0.02236 0.02242 Eigenvalues --- 0.02261 0.02269 0.02286 0.02295 0.02405 Eigenvalues --- 0.02449 0.02500 0.03199 0.04546 0.04780 Eigenvalues --- 0.04888 0.05064 0.05448 0.05546 0.05598 Eigenvalues --- 0.05845 0.05929 0.06537 0.06701 0.07449 Eigenvalues --- 0.07472 0.08510 0.08659 0.09840 0.12720 Eigenvalues --- 0.14921 0.15364 0.15819 0.15903 0.15961 Eigenvalues --- 0.15993 0.16001 0.16002 0.16010 0.16019 Eigenvalues --- 0.16028 0.16098 0.16137 0.16943 0.18126 Eigenvalues --- 0.19091 0.19489 0.20764 0.21668 0.22109 Eigenvalues --- 0.22191 0.22859 0.23070 0.23505 0.23795 Eigenvalues --- 0.24234 0.24562 0.24804 0.24900 0.25010 Eigenvalues --- 0.25114 0.25378 0.25755 0.26233 0.26706 Eigenvalues --- 0.27493 0.28591 0.29548 0.29970 0.30756 Eigenvalues --- 0.32719 0.33564 0.34462 0.34500 0.34552 Eigenvalues --- 0.34685 0.34731 0.34786 0.35066 0.35349 Eigenvalues --- 0.35419 0.35446 0.35482 0.35496 0.35556 Eigenvalues --- 0.35679 0.35915 0.35996 0.36440 0.37006 Eigenvalues --- 0.39749 0.40964 0.41539 0.42242 0.42531 Eigenvalues --- 0.42975 0.44035 0.45490 0.45689 0.46795 Eigenvalues --- 0.46915 0.46964 0.47452 0.47718 0.47839 Eigenvalues --- 0.48076 0.48761 0.49269 0.51544 0.51823 Eigenvalues --- 0.52971 0.54203 0.54352 0.56791 0.59576 Eigenvalues --- 0.62415 0.68012 1.26607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 269 268 267 266 265 264 263 262 261 260 RFO step: Lambda=-1.25784773D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08477190D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001488 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 0.00000 0.00000 0.00000 0.00000 3.27903 R2 3.23777 0.00000 0.00000 0.00000 0.00000 3.23777 R3 2.55707 -0.00000 0.00000 0.00000 0.00000 2.55707 R4 2.53667 0.00000 0.00000 0.00000 0.00000 2.53667 R5 2.64916 -0.00000 0.00000 -0.00000 -0.00000 2.64916 R6 1.84578 0.00000 0.00000 0.00000 0.00000 1.84578 R7 2.54818 -0.00000 0.00000 -0.00000 -0.00000 2.54818 R8 2.54156 -0.00000 0.00000 -0.00000 -0.00000 2.54156 R9 2.72919 -0.00000 0.00000 -0.00000 -0.00000 2.72919 R10 2.49586 -0.00000 0.00000 -0.00000 -0.00000 2.49586 R11 2.56472 0.00000 0.00000 0.00000 0.00000 2.56472 R12 2.49618 0.00000 0.00000 0.00000 0.00000 2.49618 R13 2.46433 -0.00000 0.00000 0.00000 0.00000 2.46433 R14 2.60306 -0.00000 0.00000 -0.00000 -0.00000 2.60306 R15 2.19649 -0.00000 0.00000 -0.00000 -0.00000 2.19649 R16 2.04433 0.00000 0.00000 0.00000 0.00000 2.04433 R17 2.04313 -0.00000 0.00000 0.00000 0.00000 2.04313 R18 2.93360 -0.00000 0.00000 0.00000 0.00000 2.93360 R19 2.06229 -0.00000 0.00000 -0.00000 -0.00000 2.06229 R20 2.06255 -0.00000 0.00000 -0.00000 -0.00000 2.06255 R21 2.95554 -0.00000 0.00000 -0.00000 -0.00000 2.95554 R22 2.87914 -0.00000 0.00000 0.00000 0.00000 2.87914 R23 2.89676 -0.00000 0.00000 0.00000 0.00000 2.89676 R24 2.84058 -0.00000 0.00000 0.00000 0.00000 2.84058 R25 2.06661 0.00000 0.00000 0.00000 0.00000 2.06661 R26 2.06442 -0.00000 0.00000 0.00000 0.00000 2.06442 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06500 -0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59095 0.00000 0.00000 -0.00000 -0.00000 2.59094 R30 2.04201 0.00000 0.00000 0.00000 0.00000 2.04201 R31 2.77577 -0.00000 0.00000 -0.00000 -0.00000 2.77577 R32 2.70034 0.00000 0.00000 0.00000 0.00000 2.70034 R33 2.64985 -0.00000 0.00000 -0.00000 -0.00000 2.64985 R34 2.64868 -0.00000 0.00000 -0.00000 -0.00000 2.64868 R35 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R36 2.05052 -0.00000 0.00000 0.00000 0.00000 2.05052 R37 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R38 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R39 2.64725 0.00000 0.00000 0.00000 0.00000 2.64725 R40 2.61851 0.00000 0.00000 -0.00000 -0.00000 2.61851 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 2.63625 -0.00000 0.00000 -0.00000 -0.00000 2.63625 R44 2.63798 -0.00000 0.00000 -0.00000 -0.00000 2.63798 R45 2.61936 0.00000 0.00000 -0.00000 -0.00000 2.61936 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61876 0.00000 0.00000 -0.00000 -0.00000 2.61876 R48 2.62818 0.00000 0.00000 0.00000 0.00000 2.62818 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61715 0.00000 0.00000 0.00000 0.00000 2.61715 R51 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 1.56465 -0.00000 0.00000 -0.00000 -0.00000 1.56465 A2 1.85758 -0.00000 0.00000 -0.00000 -0.00000 1.85758 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.11036 -0.00000 0.00000 0.00000 0.00000 2.11036 A5 2.25826 -0.00000 0.00000 -0.00000 -0.00000 2.25826 A6 1.78747 0.00000 0.00000 -0.00000 -0.00000 1.78747 A7 1.78454 0.00000 0.00000 -0.00000 -0.00000 1.78454 A8 1.96018 -0.00000 0.00000 -0.00000 -0.00000 1.96018 A9 2.01053 -0.00000 0.00000 -0.00000 -0.00000 2.01053 A10 2.12142 0.00000 0.00000 0.00000 0.00000 2.12142 A11 2.15121 0.00000 0.00000 0.00000 0.00000 2.15121 A12 1.92827 -0.00000 0.00000 -0.00000 -0.00000 1.92827 A13 2.14580 0.00000 0.00000 -0.00000 -0.00000 2.14580 A14 2.20906 0.00000 0.00000 0.00000 0.00000 2.20906 A15 1.96613 -0.00000 0.00000 -0.00000 -0.00000 1.96613 A16 1.90001 0.00000 0.00000 -0.00000 -0.00000 1.90001 A17 1.85811 0.00000 0.00000 0.00000 0.00000 1.85811 A18 1.92877 0.00000 0.00000 -0.00000 -0.00000 1.92877 A19 1.91261 0.00000 0.00000 0.00000 0.00000 1.91261 A20 1.89580 -0.00000 0.00000 -0.00000 -0.00000 1.89580 A21 1.91772 -0.00000 0.00000 0.00000 0.00000 1.91772 A22 1.92664 -0.00000 0.00000 -0.00000 -0.00000 1.92664 A23 1.87161 0.00000 0.00000 0.00000 0.00000 1.87161 A24 1.90814 0.00000 0.00000 0.00000 0.00000 1.90814 A25 1.91361 -0.00000 0.00000 -0.00000 -0.00000 1.91361 A26 1.92589 -0.00000 0.00000 -0.00000 -0.00000 1.92589 A27 1.94557 -0.00000 0.00000 -0.00000 -0.00000 1.94557 A28 1.92735 0.00000 0.00000 0.00000 0.00000 1.92735 A29 1.88481 0.00000 0.00000 0.00000 0.00000 1.88481 A30 1.91094 -0.00000 0.00000 -0.00000 -0.00000 1.91094 A31 1.90346 0.00000 0.00000 -0.00000 -0.00000 1.90346 A32 1.89059 -0.00000 0.00000 0.00000 0.00000 1.89059 A33 1.92333 0.00000 0.00000 -0.00000 -0.00000 1.92333 A34 1.92668 -0.00000 0.00000 0.00000 0.00000 1.92668 A35 1.93064 -0.00000 0.00000 -0.00000 -0.00000 1.93064 A36 1.89681 -0.00000 0.00000 0.00000 0.00000 1.89681 A37 1.89567 -0.00000 0.00000 -0.00000 -0.00000 1.89567 A38 1.88984 0.00000 0.00000 -0.00000 -0.00000 1.88984 A39 1.98237 0.00000 0.00000 0.00000 0.00000 1.98237 A40 2.14282 -0.00000 0.00000 -0.00000 -0.00000 2.14282 A41 2.15772 0.00000 0.00000 0.00000 0.00000 2.15772 A42 1.92753 0.00000 0.00000 -0.00000 -0.00000 1.92753 A43 2.10674 -0.00000 0.00000 0.00000 0.00000 2.10674 A44 2.24865 -0.00000 0.00000 -0.00000 -0.00000 2.24865 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08828 0.00000 0.00000 0.00000 0.00000 2.08828 A47 2.20485 -0.00000 0.00000 -0.00000 -0.00000 2.20485 A48 2.11523 -0.00000 0.00000 -0.00000 -0.00000 2.11523 A49 2.09293 -0.00000 0.00000 -0.00000 -0.00000 2.09293 A50 2.07503 0.00000 0.00000 0.00000 0.00000 2.07503 A51 2.10856 0.00000 0.00000 -0.00000 -0.00000 2.10856 A52 2.09844 -0.00000 0.00000 -0.00000 -0.00000 2.09844 A53 2.07604 -0.00000 0.00000 0.00000 0.00000 2.07604 A54 2.09029 -0.00000 0.00000 -0.00000 -0.00000 2.09029 A55 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A56 2.09297 -0.00000 0.00000 -0.00000 -0.00000 2.09297 A57 2.09377 0.00000 0.00000 -0.00000 -0.00000 2.09377 A58 2.09562 0.00000 0.00000 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2.12022 0.00000 0.00000 0.00000 0.00000 2.12022 A78 2.08244 -0.00000 0.00000 -0.00000 -0.00000 2.08244 A79 2.11981 0.00000 0.00000 -0.00000 -0.00000 2.11981 A80 2.08094 0.00000 0.00000 0.00000 0.00000 2.08094 A81 2.08299 -0.00000 0.00000 -0.00000 -0.00000 2.08299 A82 2.05295 0.00000 0.00000 -0.00000 -0.00000 2.05295 A83 2.14724 0.00000 0.00000 0.00000 0.00000 2.14724 A84 3.14101 -0.00000 0.00000 0.00000 0.00000 3.14101 A85 3.14243 -0.00000 0.00000 -0.00000 -0.00000 3.14243 D1 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D2 3.11764 -0.00000 0.00000 -0.00000 -0.00000 3.11764 D3 0.00680 0.00000 0.00000 0.00000 0.00000 0.00680 D4 -3.11241 0.00000 0.00000 0.00000 0.00000 -3.11241 D5 1.26822 0.00000 0.00000 -0.00001 -0.00001 1.26821 D6 -0.83758 -0.00000 0.00000 -0.00001 -0.00001 -0.83759 D7 -2.93621 0.00000 0.00000 -0.00001 -0.00001 -2.93622 D8 0.00279 -0.00000 0.00000 -0.00000 -0.00000 0.00279 D9 3.11014 -0.00000 0.00000 0.00000 0.00000 3.11014 D10 -0.00386 0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.00106 D121 3.13842 -0.00000 0.00000 -0.00000 -0.00000 3.13842 D122 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D123 -0.00389 -0.00000 0.00000 -0.00000 -0.00000 -0.00389 D124 3.14058 0.00000 0.00000 0.00000 0.00000 3.14058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000089 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-7.538515D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963933 7.975227 6.692535 2 9 0 -2.001260 10.812199 2.800649 3 9 0 2.380786 9.369808 -0.041613 4 8 0 1.081693 8.427954 4.472776 5 7 0 1.113065 11.199948 5.092891 6 7 0 2.115478 10.927999 5.952830 7 7 0 2.702499 12.609286 4.559576 8 7 0 -0.488442 7.381190 6.490048 9 7 0 3.763523 4.213876 11.973994 10 6 0 3.041957 11.797866 5.593179 11 6 0 1.480434 12.199210 4.271082 12 6 0 -0.110827 10.433498 5.113689 13 6 0 -0.055747 9.193710 4.181044 14 6 0 -1.351872 8.340595 4.376922 15 6 0 -1.362354 7.116078 3.454839 16 6 0 -1.474215 7.892840 5.806630 17 6 0 -2.183563 7.277730 8.049040 18 6 0 -0.863941 7.032995 7.768803 19 6 0 2.979742 4.694540 11.262894 20 6 0 0.123597 6.439556 8.679948 21 6 0 -0.114776 6.363649 10.059694 22 6 0 0.815691 5.790162 10.909669 23 6 0 2.015254 5.284749 10.389203 24 6 0 2.268880 5.362441 9.013684 25 6 0 1.328766 5.935269 8.172202 26 6 0 0.065413 9.648017 2.731833 27 6 0 1.181924 9.294127 1.974002 28 6 0 1.294463 9.726221 0.661786 29 6 0 0.328216 10.510803 0.052515 30 6 0 -0.790363 10.871023 0.796340 31 6 0 -0.900856 10.438659 2.107411 32 1 0 3.995479 11.851793 6.101316 33 1 0 0.834199 12.593226 3.499020 34 1 0 0.907115 7.988420 5.327387 35 1 0 -2.211777 8.973385 4.140055 36 1 0 -2.733607 7.070130 8.955694 37 1 0 -1.028482 6.771449 10.479519 38 1 0 0.624277 5.738272 11.976021 39 1 0 3.197562 4.971634 8.611802 40 1 0 1.519910 5.989502 7.106330 41 1 0 1.956950 8.682327 2.418508 42 1 0 0.450732 10.829929 -0.976324 43 1 0 -1.578964 11.482787 0.372264 44 1 0 -0.940219 11.085498 4.834446 45 1 0 -0.254943 10.108838 6.145723 46 1 0 -0.479325 6.499206 3.636939 47 1 0 -2.254904 6.511471 3.634825 48 1 0 -1.362595 7.423917 2.406344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911408 0.000000 3 F 8.709743 5.418604 0.000000 4 O 4.636743 4.240901 4.791079 0.000000 5 N 5.438713 3.886353 5.596396 2.840683 0.000000 6 N 5.921692 5.186250 6.199330 3.083747 1.348438 7 N 7.624465 5.333732 5.636368 4.485318 2.190196 8 N 2.553808 5.260428 7.406056 2.762322 4.370330 9 N 9.343459 12.685459 13.148019 9.012155 10.157742 10 C 7.203601 5.848402 6.171182 4.056384 2.080486 11 C 6.592258 4.025937 5.235979 3.797637 1.344936 12 C 4.083634 3.011197 5.823804 2.419728 1.444226 13 C 4.031108 2.882711 4.878374 1.401878 2.494510 14 C 2.845048 3.002527 5.874986 2.437019 3.842451 15 C 3.712933 3.807555 5.596031 2.954756 5.048654 16 C 1.735187 4.223311 7.158520 2.932265 4.259155 17 C 1.713355 6.330191 9.522013 4.977407 5.915266 18 C 2.540889 6.344953 8.774482 4.073720 5.332219 19 C 8.184030 11.569172 12.247806 7.977886 9.158262 20 C 3.980067 7.628970 9.473484 4.750997 6.042133 21 C 4.696023 8.720215 10.830568 6.075075 7.040349 22 C 6.069949 9.945465 11.627294 6.961486 7.949159 23 C 6.759906 10.211330 11.208177 6.764272 7.990898 24 C 6.292592 9.302460 9.903025 5.605945 7.126361 25 C 4.977761 7.982926 8.964907 4.467692 6.102912 26 C 5.259499 2.373014 3.623582 2.356324 3.013413 27 C 6.418113 3.622230 2.346423 2.646540 3.655730 28 C 7.587480 4.076257 1.342347 4.031676 4.673271 29 C 7.833087 3.615181 2.350270 4.944158 5.147455 30 C 6.919188 2.342432 3.607214 4.794723 4.710794 31 C 5.598942 1.353145 4.065700 3.683530 3.680833 32 H 7.988162 6.923587 6.819315 4.781733 3.122521 33 H 6.778662 3.420469 5.031742 4.284734 2.135278 34 H 4.104731 4.776692 5.736384 0.976744 3.226658 35 H 2.842043 2.284637 6.223756 3.354869 4.113399 36 H 2.448293 7.240442 10.601748 6.041254 6.839118 37 H 4.419989 8.731496 11.360845 6.578587 7.294765 38 H 6.767159 10.808591 12.676628 7.983877 8.800358 39 H 7.118228 9.742149 9.741286 5.792632 7.451159 40 H 4.921298 7.361789 7.953657 3.615756 5.600734 41 H 6.556095 4.511077 2.589298 2.247397 3.768671 42 H 8.866830 4.503122 2.594367 5.988346 6.116451 43 H 7.359820 2.554423 4.507282 5.764140 5.441630 44 H 4.149903 2.310159 6.143990 3.358791 2.072647 45 H 3.491408 3.838472 6.765822 2.722264 2.042161 46 H 4.205779 4.649471 5.472873 2.618295 5.172280 47 H 3.463364 4.388216 6.570837 3.938014 5.954073 48 H 4.608650 3.470421 4.877692 3.354516 5.254030 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432702 6.421978 0.000000 9 N 9.167874 11.250879 7.627893 0.000000 10 C 1.320751 1.357191 5.724956 9.937423 0.000000 11 C 2.201712 1.320922 5.658056 11.327529 2.085035 12 C 2.430045 3.599429 3.369502 10.037832 3.468639 13 C 3.295634 4.406514 2.967145 10.005780 4.286202 14 C 4.604418 5.890077 2.476140 10.045525 5.721691 15 C 5.732889 6.922341 3.169622 10.357287 6.774186 16 C 4.703133 6.422222 1.304069 8.888479 5.974161 17 C 6.016670 8.029661 2.305341 7.756307 7.332732 18 C 5.229316 7.356198 1.377481 6.858899 6.534017 19 C 8.234060 10.375670 6.482781 1.162331 9.088828 20 C 5.617017 7.854538 2.461083 5.390125 6.837870 21 C 6.532507 8.786143 3.730601 4.829831 7.710087 22 C 7.256519 9.507059 4.874955 3.508159 8.325493 23 C 7.178978 9.386464 5.085958 2.591289 8.153323 24 C 6.353565 8.517268 4.248165 3.509501 7.328861 25 C 5.520134 7.712374 2.867503 4.831652 6.629965 26 C 4.026902 4.366231 4.423736 11.341228 4.654994 27 C 4.401378 4.470751 5.181131 11.509710 4.777747 28 C 5.487575 5.048504 6.530433 12.823738 5.627085 29 C 6.179165 5.509487 7.204390 13.913097 6.302371 30 C 5.919168 5.420663 6.684939 13.783884 6.209298 31 C 4.911718 4.869179 5.359637 12.563989 5.435421 32 H 2.099964 2.150013 6.343733 9.637423 1.081812 33 H 3.230455 2.148390 6.153124 12.272719 3.145201 34 H 3.239204 5.016507 1.915225 8.159879 4.374937 35 H 5.082500 6.127470 3.320758 10.942017 6.139299 36 H 6.885780 8.919605 3.349169 7.712394 8.186277 37 H 6.903065 9.112973 4.071770 5.633644 8.106150 38 H 8.089238 10.321506 5.833800 3.489793 9.127132 39 H 6.612059 8.660216 4.888193 3.492684 7.465504 40 H 5.106273 7.190690 2.519936 5.646308 6.192201 41 H 4.190418 4.534426 4.924462 10.702246 4.578467 42 H 7.127004 6.235604 8.277836 14.915009 7.128094 43 H 6.715610 6.093727 7.445779 14.696237 6.979265 44 H 3.257740 3.958141 4.082525 10.968934 4.115929 45 H 2.515377 4.185040 2.759193 9.212350 3.745353 46 H 5.631213 6.950420 2.986337 9.629692 6.655983 47 H 6.631674 7.912923 3.468299 10.537654 7.735494 48 H 6.078910 6.931771 4.176435 11.319071 6.977638 11 12 13 14 15 11 C 0.000000 12 C 2.521871 0.000000 13 C 3.376535 1.552397 0.000000 14 C 4.787700 2.542295 1.564006 0.000000 15 C 5.880980 3.914509 2.559521 1.532902 0.000000 16 C 5.443591 2.965458 2.519294 1.503169 2.479273 17 C 7.205471 4.782405 4.812481 3.912269 4.669819 18 C 6.664827 4.379524 4.265428 3.667799 4.343455 19 C 10.365975 8.961026 8.922406 8.914775 9.256531 20 C 7.379209 5.359546 5.278036 4.930212 5.474258 21 C 8.372962 6.405205 6.524665 6.142688 6.763631 22 C 9.251412 7.484143 7.590648 7.340288 7.878860 23 C 9.248092 7.672085 7.623009 7.538120 7.927636 24 C 8.357950 6.825583 6.590669 6.593846 6.867450 25 C 7.380969 5.626810 5.335134 5.232166 5.557873 26 C 3.298508 2.514215 1.523577 2.534634 2.995325 27 C 3.715533 3.581480 2.532380 3.619858 3.661984 28 C 4.379187 4.721707 3.806811 4.767104 4.655391 29 C 4.687711 5.080769 4.350507 5.121815 5.094898 30 C 4.358260 4.392346 3.848281 4.420286 4.636206 31 C 3.667637 3.108357 2.562043 3.123455 3.614981 32 H 3.129842 4.455190 5.212033 6.625422 7.624776 33 H 1.081178 2.857385 3.579647 4.861532 5.901351 34 H 4.378953 2.657119 1.921960 2.475972 3.068861 35 H 4.904645 2.737497 2.167646 1.093602 2.154212 36 H 8.124727 5.740403 5.871781 4.948578 5.669379 37 H 8.619742 6.560856 6.817943 6.309397 7.041050 38 H 10.091720 8.347282 8.553604 8.271853 8.857516 39 H 8.603966 7.281085 6.931202 7.069757 7.210114 40 H 6.826468 5.136052 4.615944 4.606999 4.786440 41 H 4.003444 3.821818 2.723783 3.860112 3.813776 42 H 5.520008 6.128684 5.434352 6.172796 6.059305 43 H 5.007391 5.073219 4.697539 5.095315 5.349517 44 H 2.723471 1.091316 2.188170 2.813055 4.223483 45 H 3.300828 1.091452 2.176489 2.731044 4.174187 46 H 6.060762 4.218440 2.781334 2.167862 1.092443 47 H 6.834321 4.708121 3.511275 2.170684 1.092973 48 H 5.862037 4.237242 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735482 6.607681 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719646 3.026244 2.501490 3.716134 1.402242 22 C 5.975445 4.403587 3.772379 2.451178 2.423296 23 C 6.322857 5.203691 4.267626 1.428957 2.798839 24 C 5.540657 4.941975 3.762320 2.451604 2.423591 25 C 4.157489 3.762157 2.485095 3.717191 1.401621 26 C 3.860761 6.240902 5.750922 10.286362 6.758527 27 C 4.869057 7.231767 6.548129 10.520069 7.364668 28 C 6.123421 8.524277 7.900751 11.855019 8.744370 29 C 6.573608 8.983663 8.547367 12.904731 9.541987 30 C 5.868580 8.213065 7.959342 12.724441 9.089803 31 C 4.527047 6.851261 6.606911 11.483763 7.761480 32 H 6.758528 7.930716 7.043812 8.882560 7.136745 33 H 5.722540 7.619978 7.213244 11.281415 8.075557 34 H 2.430955 4.179087 3.163856 7.097581 3.775254 35 H 2.118737 4.261010 4.330079 9.797715 5.699552 36 H 3.489918 1.080586 2.214890 6.603708 2.938924 37 H 4.826188 2.738204 2.728271 4.581821 2.162382 38 H 6.863470 5.067057 4.646696 2.673227 3.406842 39 H 6.182875 5.881436 4.632027 2.674419 3.407154 40 H 3.778453 4.032859 2.685237 4.591847 2.151398 41 H 4.886261 7.128789 6.269240 9.755599 6.899045 42 H 7.638087 10.050614 9.624049 13.922548 10.612539 43 H 6.513910 8.773879 8.661449 13.618661 9.866637 44 H 3.379845 5.136012 5.003903 9.876000 6.124081 45 H 2.551912 3.918848 3.530733 8.121776 4.475402 46 H 2.763979 4.793450 4.183917 8.566046 5.079272 47 H 2.689683 4.480797 4.392783 9.428160 5.578145 48 H 3.434282 5.703979 5.399763 10.234445 6.521951 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426822 1.400862 0.000000 25 C 2.414528 2.788912 2.410298 1.385655 0.000000 26 C 8.032253 9.073201 9.026367 7.917265 6.706577 27 C 8.697559 9.605105 9.358694 8.136138 7.051324 28 C 10.080353 10.988216 10.717689 9.473450 8.413016 29 C 10.841529 11.849045 11.704907 10.515434 9.373682 30 C 10.323884 11.431273 11.449934 10.355105 9.124458 31 C 8.970086 10.101228 10.181089 9.138481 7.876130 32 H 7.917239 8.365087 8.089087 7.319475 6.812135 33 H 9.096737 10.059808 10.113523 9.206197 8.149332 34 H 5.106747 6.000214 5.844637 4.726410 3.533580 35 H 6.800754 8.070077 8.397957 7.541052 6.166344 36 H 2.928516 4.248983 5.272022 5.286250 4.290063 37 H 1.085087 2.132821 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158354 3.409018 3.873519 39 H 3.873716 3.409324 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394009 2.142933 1.084233 41 H 8.249608 9.042505 8.664809 7.390215 6.406710 42 H 11.918941 12.915467 12.742526 11.532534 10.412693 43 H 11.054218 12.213815 12.315566 11.266707 10.003444 44 H 7.090869 8.248159 8.557969 7.779314 6.543222 45 H 5.418972 6.518620 6.814158 6.092878 4.902390 46 H 6.434520 7.421079 7.300061 6.144449 4.914858 47 H 6.773547 7.929199 8.084598 7.121588 5.810550 48 H 7.826556 8.928641 8.928155 7.816280 6.534877 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395957 2.380279 2.723385 2.395500 1.384939 32 H 5.626319 5.611815 6.434441 7.199658 7.211725 33 H 3.139086 3.651115 4.059736 4.058436 3.593002 34 H 3.193686 3.609097 4.993779 5.875527 5.632161 35 H 2.761126 4.038796 4.995882 5.052049 4.099010 36 H 7.294962 8.307922 9.595263 10.023950 9.208586 37 H 8.336540 9.142954 10.512594 11.160009 10.517946 38 H 10.052534 10.629931 12.015190 12.846582 12.382714 39 H 8.139592 8.173563 9.456777 10.591361 10.572975 40 H 5.885280 6.113556 7.452922 8.462777 8.305576 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411441 3.870182 3.380227 2.164331 1.084430 44 H 2.738362 3.986808 4.924685 4.980569 4.046574 45 H 3.459716 4.486825 5.711446 6.134234 5.429872 46 H 3.321290 3.651944 4.734077 5.439956 5.222886 47 H 4.004646 4.723695 5.636629 5.958196 5.404403 48 H 2.663038 3.187347 3.924798 4.234172 3.847351 31 32 33 34 35 31 C 0.000000 32 H 6.474746 0.000000 33 H 3.096636 4.161173 0.000000 34 H 4.431781 5.006257 4.955046 0.000000 35 H 2.827930 7.117711 4.774112 3.479570 0.000000 36 H 7.848882 8.734551 8.544537 5.221372 5.204331 37 H 9.140948 8.379662 9.278471 5.636667 6.814508 38 H 11.036717 9.124269 10.903852 7.024777 8.939324 39 H 9.433584 7.367211 9.477061 5.013434 8.079077 40 H 7.116481 6.442434 7.555928 2.745146 5.623863 41 H 3.368759 5.269174 4.209893 3.169422 4.519593 42 H 3.389588 7.981381 4.825451 6.929592 6.059130 43 H 2.135596 8.002039 4.102809 6.553201 4.570974 44 H 2.802976 5.152988 2.684244 3.639715 2.561261 45 H 4.102920 4.594121 3.789914 2.552690 3.023435 46 H 4.246933 7.399136 6.235499 2.645296 3.062039 47 H 4.425974 8.583118 6.822664 3.878726 2.513590 48 H 3.064512 7.871967 5.722027 3.742024 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306232 0.000000 38 H 4.708673 2.457352 0.000000 39 H 6.300850 4.958543 4.304358 0.000000 40 H 4.762385 4.299319 4.957738 2.473261 0.000000 41 H 8.205809 8.805916 10.089079 7.325657 5.423835 42 H 11.086978 12.243189 13.918273 11.567059 9.481676 43 H 9.720083 11.164961 13.133960 11.536911 9.226422 44 H 6.026948 7.105326 9.057735 8.292707 6.097776 45 H 4.824258 5.524339 7.339431 6.662747 4.587134 46 H 5.804903 6.869978 8.446137 6.371988 4.036510 47 H 5.371490 6.958559 8.857938 7.541273 5.154903 48 H 6.700659 8.106387 9.918053 8.081859 5.697039 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953018 2.522812 0.000000 44 H 4.472759 5.980394 4.525142 0.000000 45 H 4.562842 7.193157 6.080593 1.772827 0.000000 46 H 3.490849 6.395496 6.058333 4.762407 4.401567 47 H 4.892009 6.872572 5.984579 4.908076 4.821359 48 H 3.550087 5.131424 4.545187 4.413757 4.734834 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305667 0.0724292 0.0656209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9870283806 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-89954.chk" B after Tr= 0.000030 -0.000002 -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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1892. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 3009 2537. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3103. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 2412 2235. Error on total polarization charges = 0.00938 SCF Done: E(RPBE1PBE) = -1793.74865836 A.U. after 3 cycles NFock= 3 Conv=0.67D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000000083 -0.000000130 2 9 0.000000206 0.000000691 0.000000405 3 9 0.000000118 0.000000854 0.000000180 4 8 -0.000000029 0.000000071 0.000000079 5 7 0.000000227 -0.000000003 0.000000509 6 7 0.000000184 -0.000000217 0.000000446 7 7 0.000000384 -0.000000041 0.000000773 8 7 -0.000000146 -0.000000131 -0.000000291 9 7 -0.000000395 -0.000001527 -0.000000755 10 6 0.000000268 -0.000000254 0.000000635 11 6 0.000000335 0.000000134 0.000000688 12 6 0.000000198 0.000000080 0.000000387 13 6 0.000000033 0.000000243 0.000000121 14 6 -0.000000029 0.000000421 -0.000000013 15 6 -0.000000114 0.000000508 -0.000000285 16 6 -0.000000014 0.000000020 -0.000000156 17 6 -0.000000176 -0.000000270 -0.000000212 18 6 -0.000000141 -0.000000294 -0.000000323 19 6 -0.000000584 -0.000001171 -0.000000880 20 6 -0.000000208 -0.000000582 -0.000000382 21 6 -0.000000194 -0.000000845 -0.000000315 22 6 -0.000000158 -0.000001117 -0.000000548 23 6 -0.000000235 -0.000001110 -0.000000558 24 6 -0.000000303 -0.000000853 -0.000000390 25 6 -0.000000171 -0.000000617 -0.000000474 26 6 0.000000129 0.000000536 0.000000204 27 6 0.000000069 0.000000580 0.000000166 28 6 0.000000170 0.000000795 0.000000232 29 6 0.000000189 0.000001013 0.000000366 30 6 0.000000223 0.000000958 0.000000435 31 6 0.000000227 0.000000726 0.000000372 32 1 0.000000271 -0.000000426 0.000000652 33 1 0.000000361 0.000000328 0.000000752 34 1 0.000000000 0.000000028 -0.000000210 35 1 0.000000054 0.000000450 0.000000060 36 1 -0.000000157 -0.000000375 -0.000000273 37 1 -0.000000213 -0.000000813 -0.000000339 38 1 -0.000000308 -0.000001241 -0.000000548 39 1 -0.000000356 -0.000000805 -0.000000646 40 1 -0.000000229 -0.000000387 -0.000000481 41 1 0.000000049 0.000000432 0.000000044 42 1 0.000000250 0.000001191 0.000000425 43 1 0.000000293 0.000001109 0.000000536 44 1 0.000000239 0.000000234 0.000000445 45 1 0.000000097 -0.000000085 0.000000298 46 1 -0.000000163 0.000000408 -0.000000383 47 1 -0.000000147 0.000000566 -0.000000397 48 1 -0.000000072 0.000000704 -0.000000221 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001527 RMS 0.000000479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000275 RMS 0.000000029 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= 2.09D-11 DEPred=-7.54D-12 R=-2.77D+00 Trust test=-2.77D+00 RLast= 7.43D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00208 0.00314 0.00342 0.00420 0.00693 Eigenvalues --- 0.00849 0.00956 0.01331 0.01483 0.01655 Eigenvalues --- 0.01805 0.01915 0.02037 0.02072 0.02078 Eigenvalues --- 0.02139 0.02150 0.02169 0.02184 0.02194 Eigenvalues --- 0.02203 0.02211 0.02219 0.02236 0.02242 Eigenvalues --- 0.02261 0.02269 0.02286 0.02295 0.02405 Eigenvalues --- 0.02449 0.02500 0.03199 0.04546 0.04780 Eigenvalues --- 0.04888 0.05064 0.05448 0.05546 0.05598 Eigenvalues --- 0.05845 0.05929 0.06537 0.06701 0.07449 Eigenvalues --- 0.07472 0.08510 0.08659 0.09840 0.12720 Eigenvalues --- 0.14921 0.15364 0.15819 0.15903 0.15961 Eigenvalues --- 0.15993 0.16001 0.16002 0.16010 0.16019 Eigenvalues --- 0.16028 0.16098 0.16137 0.16943 0.18126 Eigenvalues --- 0.19091 0.19489 0.20764 0.21668 0.22109 Eigenvalues --- 0.22191 0.22859 0.23070 0.23505 0.23795 Eigenvalues --- 0.24234 0.24562 0.24804 0.24900 0.25010 Eigenvalues --- 0.25114 0.25378 0.25755 0.26233 0.26706 Eigenvalues --- 0.27493 0.28591 0.29548 0.29970 0.30756 Eigenvalues --- 0.32719 0.33564 0.34462 0.34500 0.34552 Eigenvalues --- 0.34685 0.34731 0.34786 0.35066 0.35349 Eigenvalues --- 0.35419 0.35446 0.35482 0.35496 0.35556 Eigenvalues --- 0.35679 0.35915 0.35996 0.36440 0.37006 Eigenvalues --- 0.39749 0.40964 0.41539 0.42242 0.42531 Eigenvalues --- 0.42975 0.44035 0.45490 0.45689 0.46795 Eigenvalues --- 0.46915 0.46964 0.47452 0.47718 0.47839 Eigenvalues --- 0.48076 0.48761 0.49269 0.51544 0.51823 Eigenvalues --- 0.52971 0.54203 0.54352 0.56791 0.59576 Eigenvalues --- 0.62415 0.68012 1.26607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 270 269 268 267 266 265 264 263 262 261 RFO step: Lambda=-9.90292139D-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= 2.08477189D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001243 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 0.00000 0.00000 -0.00000 -0.00000 3.27903 R2 3.23777 0.00000 0.00000 -0.00000 -0.00000 3.23777 R3 2.55707 0.00000 0.00000 0.00000 0.00000 2.55707 R4 2.53667 -0.00000 0.00000 -0.00000 -0.00000 2.53667 R5 2.64916 0.00000 0.00000 -0.00000 -0.00000 2.64916 R6 1.84578 -0.00000 0.00000 -0.00000 -0.00000 1.84578 R7 2.54818 -0.00000 0.00000 -0.00000 -0.00000 2.54818 R8 2.54156 0.00000 0.00000 0.00000 0.00000 2.54156 R9 2.72919 0.00000 0.00000 0.00000 0.00000 2.72919 R10 2.49586 -0.00000 0.00000 -0.00000 -0.00000 2.49586 R11 2.56472 -0.00000 0.00000 -0.00000 -0.00000 2.56472 R12 2.49618 0.00000 0.00000 0.00000 0.00000 2.49618 R13 2.46433 -0.00000 0.00000 -0.00000 -0.00000 2.46433 R14 2.60306 0.00000 0.00000 0.00000 0.00000 2.60306 R15 2.19649 0.00000 0.00000 0.00000 0.00000 2.19649 R16 2.04433 -0.00000 0.00000 -0.00000 -0.00000 2.04433 R17 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R18 2.93360 0.00000 0.00000 -0.00000 -0.00000 2.93360 R19 2.06229 -0.00000 0.00000 0.00000 0.00000 2.06229 R20 2.06255 0.00000 0.00000 0.00000 0.00000 2.06255 R21 2.95554 0.00000 0.00000 -0.00000 -0.00000 2.95554 R22 2.87914 -0.00000 0.00000 -0.00000 -0.00000 2.87914 R23 2.89676 0.00000 0.00000 0.00000 0.00000 2.89676 R24 2.84058 -0.00000 0.00000 -0.00000 -0.00000 2.84058 R25 2.06661 -0.00000 0.00000 -0.00000 -0.00000 2.06661 R26 2.06442 -0.00000 0.00000 -0.00000 -0.00000 2.06442 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06500 -0.00000 0.00000 -0.00000 -0.00000 2.06500 R29 2.59094 0.00000 0.00000 0.00000 0.00000 2.59095 R30 2.04201 0.00000 0.00000 0.00000 0.00000 2.04201 R31 2.77577 0.00000 0.00000 0.00000 0.00000 2.77577 R32 2.70034 -0.00000 0.00000 -0.00000 -0.00000 2.70034 R33 2.64985 0.00000 0.00000 0.00000 0.00000 2.64985 R34 2.64868 0.00000 0.00000 0.00000 0.00000 2.64868 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05052 0.00000 0.00000 -0.00000 -0.00000 2.05052 R37 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R38 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R39 2.64725 -0.00000 0.00000 -0.00000 -0.00000 2.64725 R40 2.61851 -0.00000 0.00000 -0.00000 -0.00000 2.61851 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 2.63625 -0.00000 0.00000 -0.00000 -0.00000 2.63625 R44 2.63798 -0.00000 0.00000 -0.00000 -0.00000 2.63798 R45 2.61936 0.00000 0.00000 0.00000 0.00000 2.61936 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61876 0.00000 0.00000 0.00000 0.00000 2.61876 R48 2.62818 0.00000 0.00000 -0.00000 -0.00000 2.62818 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.61715 -0.00000 0.00000 0.00000 0.00000 2.61715 R51 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 A1 1.56465 0.00000 0.00000 0.00000 0.00000 1.56465 A2 1.85758 0.00000 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D102 0.01441 -0.00000 0.00000 -0.00000 -0.00000 0.01441 D103 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D104 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D105 -0.01260 -0.00000 0.00000 0.00000 0.00000 -0.01260 D106 3.12606 0.00000 0.00000 0.00000 0.00000 3.12607 D107 -3.13848 -0.00000 0.00000 0.00000 0.00000 -3.13848 D108 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D109 3.14106 -0.00000 0.00000 -0.00000 -0.00000 3.14106 D110 -0.00037 -0.00000 0.00000 -0.00000 -0.00000 -0.00037 D111 0.00054 0.00000 0.00000 -0.00000 -0.00000 0.00054 D112 -3.14090 0.00000 0.00000 0.00000 0.00000 -3.14090 D113 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14117 D114 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D115 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D116 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D117 0.00007 0.00000 0.00000 -0.00000 -0.00000 0.00007 D118 -3.14079 -0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D120 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D121 3.13842 0.00000 0.00000 -0.00000 -0.00000 3.13842 D122 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D123 -0.00389 0.00000 0.00000 0.00000 0.00000 -0.00389 D124 3.14058 -0.00000 0.00000 -0.00000 -0.00000 3.14058 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 0.000012 0.000004 NO Predicted change in Energy=-3.713709D-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) 1.7352 -DE/DX = 0.0 ! ! R2 R(1,17) 1.7134 -DE/DX = 0.0 ! ! R3 R(2,31) 1.3531 -DE/DX = 0.0 ! ! R4 R(3,28) 1.3423 -DE/DX = 0.0 ! ! R5 R(4,13) 1.4019 -DE/DX = 0.0 ! ! R6 R(4,34) 0.9767 -DE/DX = 0.0 ! ! R7 R(5,6) 1.3484 -DE/DX = 0.0 ! ! R8 R(5,11) 1.3449 -DE/DX = 0.0 ! ! R9 R(5,12) 1.4442 -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) 1.3209 -DE/DX = 0.0 ! ! R13 R(8,16) 1.3041 -DE/DX = 0.0 ! ! R14 R(8,18) 1.3775 -DE/DX = 0.0 ! ! R15 R(9,19) 1.1623 -DE/DX = 0.0 ! ! R16 R(10,32) 1.0818 -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) 1.0913 -DE/DX = 0.0 ! ! R20 R(12,45) 1.0915 -DE/DX = 0.0 ! ! R21 R(13,14) 1.564 -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) 1.0936 -DE/DX = 0.0 ! ! R26 R(15,46) 1.0924 -DE/DX = 0.0 ! ! R27 R(15,47) 1.093 -DE/DX = 0.0 ! ! R28 R(15,48) 1.0928 -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) 1.4689 -DE/DX = 0.0 ! ! R32 R(19,23) 1.429 -DE/DX = 0.0 ! ! R33 R(20,21) 1.4022 -DE/DX = 0.0 ! ! R34 R(20,25) 1.4016 -DE/DX = 0.0 ! ! R35 R(21,22) 1.3846 -DE/DX = 0.0 ! ! R36 R(21,37) 1.0851 -DE/DX = 0.0 ! ! R37 R(22,23) 1.4019 -DE/DX = 0.0 ! ! R38 R(22,38) 1.0846 -DE/DX = 0.0 ! ! R39 R(23,24) 1.4009 -DE/DX = 0.0 ! ! R40 R(24,25) 1.3857 -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) 1.395 -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) 1.3858 -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) 1.3849 -DE/DX = 0.0 ! ! R51 R(30,43) 1.0844 -DE/DX = 0.0 ! ! A1 A(16,1,17) 89.6481 -DE/DX = 0.0 ! ! A2 A(13,4,34) 106.4314 -DE/DX = 0.0 ! ! A3 A(6,5,11) 109.6616 -DE/DX = 0.0 ! ! A4 A(6,5,12) 120.9147 -DE/DX = 0.0 ! ! A5 A(11,5,12) 129.3886 -DE/DX = 0.0 ! ! A6 A(5,6,10) 102.4146 -DE/DX = 0.0 ! ! A7 A(10,7,11) 102.2469 -DE/DX = 0.0 ! ! A8 A(16,8,18) 112.3101 -DE/DX = 0.0 ! ! A9 A(6,10,7) 115.1946 -DE/DX = 0.0 ! ! A10 A(6,10,32) 121.5483 -DE/DX = 0.0 ! ! A11 A(7,10,32) 123.2555 -DE/DX = 0.0 ! ! A12 A(5,11,7) 110.4818 -DE/DX = 0.0 ! ! A13 A(5,11,33) 122.9454 -DE/DX = 0.0 ! ! A14 A(7,11,33) 126.57 -DE/DX = 0.0 ! ! A15 A(5,12,13) 112.6507 -DE/DX = 0.0 ! ! A16 A(5,12,44) 108.8625 -DE/DX = 0.0 ! ! A17 A(5,12,45) 106.4616 -DE/DX = 0.0 ! ! A18 A(13,12,44) 110.5102 -DE/DX = 0.0 ! ! A19 A(13,12,45) 109.5846 -DE/DX = 0.0 ! ! A20 A(44,12,45) 108.6213 -DE/DX = 0.0 ! ! A21 A(4,13,12) 109.8772 -DE/DX = 0.0 ! ! A22 A(4,13,14) 110.3884 -DE/DX = 0.0 ! ! A23 A(4,13,26) 107.2355 -DE/DX = 0.0 ! ! A24 A(12,13,14) 109.3283 -DE/DX = 0.0 ! ! A25 A(12,13,26) 109.6416 -DE/DX = 0.0 ! ! A26 A(14,13,26) 110.3456 -DE/DX = 0.0 ! ! A27 A(13,14,15) 111.473 -DE/DX = 0.0 ! ! A28 A(13,14,16) 110.4292 -DE/DX = 0.0 ! ! A29 A(13,14,35) 107.9916 -DE/DX = 0.0 ! ! A30 A(15,14,16) 109.489 -DE/DX = 0.0 ! ! A31 A(15,14,35) 109.06 -DE/DX = 0.0 ! ! A32 A(16,14,35) 108.3227 -DE/DX = 0.0 ! ! A33 A(14,15,46) 110.1987 -DE/DX = 0.0 ! ! A34 A(14,15,47) 110.3905 -DE/DX = 0.0 ! ! A35 A(14,15,48) 110.6177 -DE/DX = 0.0 ! ! A36 A(46,15,47) 108.6793 -DE/DX = 0.0 ! ! A37 A(46,15,48) 108.6141 -DE/DX = 0.0 ! ! A38 A(47,15,48) 108.28 -DE/DX = 0.0 ! ! A39 A(1,16,8) 113.5813 -DE/DX = 0.0 ! ! A40 A(1,16,14) 122.7746 -DE/DX = 0.0 ! ! A41 A(8,16,14) 123.6281 -DE/DX = 0.0 ! ! A42 A(1,17,18) 110.4393 -DE/DX = 0.0 ! ! A43 A(1,17,36) 120.7075 -DE/DX = 0.0 ! ! A44 A(18,17,36) 128.8383 -DE/DX = 0.0 ! ! A45 A(8,18,17) 114.0161 -DE/DX = 0.0 ! ! A46 A(8,18,20) 119.6498 -DE/DX = 0.0 ! ! A47 A(17,18,20) 126.3284 -DE/DX = 0.0 ! ! A48 A(18,20,21) 121.1937 -DE/DX = 0.0 ! ! A49 A(18,20,25) 119.9159 -DE/DX = 0.0 ! ! A50 A(21,20,25) 118.8904 -DE/DX = 0.0 ! ! A51 A(20,21,22) 120.8114 -DE/DX = 0.0 ! ! A52 A(20,21,37) 120.2318 -DE/DX = 0.0 ! ! A53 A(22,21,37) 118.9484 -DE/DX = 0.0 ! ! A54 A(21,22,23) 119.7649 -DE/DX = 0.0 ! ! A55 A(21,22,38) 120.3147 -DE/DX = 0.0 ! ! A56 A(23,22,38) 119.9182 -DE/DX = 0.0 ! ! A57 A(19,23,22) 119.9644 -DE/DX = 0.0 ! ! A58 A(19,23,24) 120.0703 -DE/DX = 0.0 ! ! A59 A(22,23,24) 119.965 -DE/DX = 0.0 ! ! A60 A(23,24,25) 119.7612 -DE/DX = 0.0 ! ! A61 A(23,24,39) 119.9206 -DE/DX = 0.0 ! ! A62 A(25,24,39) 120.3178 -DE/DX = 0.0 ! ! A63 A(20,25,24) 120.8047 -DE/DX = 0.0 ! ! A64 A(20,25,40) 119.3215 -DE/DX = 0.0 ! ! A65 A(24,25,40) 119.8721 -DE/DX = 0.0 ! ! A66 A(13,26,27) 120.3127 -DE/DX = 0.0 ! ! A67 A(13,26,31) 122.637 -DE/DX = 0.0 ! ! A68 A(27,26,31) 117.0441 -DE/DX = 0.0 ! ! A69 A(26,27,28) 120.0116 -DE/DX = 0.0 ! ! A70 A(26,27,41) 119.5485 -DE/DX = 0.0 ! ! A71 A(28,27,41) 120.4399 -DE/DX = 0.0 ! ! A72 A(3,28,27) 118.6208 -DE/DX = 0.0 ! ! A73 A(3,28,29) 118.9607 -DE/DX = 0.0 ! ! A74 A(27,28,29) 122.4186 -DE/DX = 0.0 ! ! A75 A(28,29,30) 118.1831 -DE/DX = 0.0 ! ! A76 A(28,29,42) 120.3372 -DE/DX = 0.0 ! ! A77 A(30,29,42) 121.4796 -DE/DX = 0.0 ! ! A78 A(29,30,31) 119.3149 -DE/DX = 0.0 ! ! A79 A(29,30,43) 121.4561 -DE/DX = 0.0 ! ! A80 A(31,30,43) 119.229 -DE/DX = 0.0 ! ! A81 A(2,31,26) 119.3466 -DE/DX = 0.0 ! ! A82 A(2,31,30) 117.6255 -DE/DX = 0.0 ! ! A83 A(26,31,30) 123.0277 -DE/DX = 0.0 ! ! A84 L(9,19,23,38,-1) 179.9667 -DE/DX = 0.0 ! ! A85 L(9,19,23,38,-2) 180.0482 -DE/DX = 0.0 ! ! D1 D(17,1,16,8) 0.0353 -DE/DX = 0.0 ! ! D2 D(17,1,16,14) 178.6274 -DE/DX = 0.0 ! ! D3 D(16,1,17,18) 0.3895 -DE/DX = 0.0 ! ! D4 D(16,1,17,36) -178.3278 -DE/DX = 0.0 ! ! D5 D(34,4,13,12) 72.6634 -DE/DX = 0.0 ! ! D6 D(34,4,13,14) -47.9901 -DE/DX = 0.0 ! ! D7 D(34,4,13,26) -168.2325 -DE/DX = 0.0 ! ! D8 D(11,5,6,10) 0.1597 -DE/DX = 0.0 ! ! D9 D(12,5,6,10) 178.1977 -DE/DX = 0.0 ! ! D10 D(6,5,11,7) -0.2212 -DE/DX = 0.0 ! ! D11 D(6,5,11,33) -179.6502 -DE/DX = 0.0 ! ! D12 D(12,5,11,7) -178.0431 -DE/DX = 0.0 ! ! D13 D(12,5,11,33) 2.528 -DE/DX = 0.0 ! ! D14 D(6,5,12,13) -89.8437 -DE/DX = 0.0 ! ! D15 D(6,5,12,44) 147.2155 -DE/DX = 0.0 ! ! D16 D(6,5,12,45) 30.2916 -DE/DX = 0.0 ! ! D17 D(11,5,12,13) 87.7654 -DE/DX = 0.0 ! ! D18 D(11,5,12,44) -35.1754 -DE/DX = 0.0 ! ! D19 D(11,5,12,45) -152.0993 -DE/DX = 0.0 ! ! D20 D(5,6,10,7) -0.0526 -DE/DX = 0.0 ! ! D21 D(5,6,10,32) 179.5173 -DE/DX = 0.0 ! ! D22 D(11,7,10,6) -0.0739 -DE/DX = 0.0 ! ! D23 D(11,7,10,32) -179.6357 -DE/DX = 0.0 ! ! D24 D(10,7,11,5) 0.1734 -DE/DX = 0.0 ! ! D25 D(10,7,11,33) 179.5767 -DE/DX = 0.0 ! ! D26 D(18,8,16,1) -0.4532 -DE/DX = 0.0 ! ! D27 D(18,8,16,14) -179.0315 -DE/DX = 0.0 ! ! D28 D(16,8,18,17) 0.7718 -DE/DX = 0.0 ! ! D29 D(16,8,18,20) 179.9611 -DE/DX = 0.0 ! ! D30 D(5,12,13,4) 52.7239 -DE/DX = 0.0 ! ! D31 D(5,12,13,14) 174.0153 -DE/DX = 0.0 ! ! D32 D(5,12,13,26) -64.894 -DE/DX = 0.0 ! ! D33 D(44,12,13,4) 174.7385 -DE/DX = 0.0 ! ! D34 D(44,12,13,14) -63.9701 -DE/DX = 0.0 ! ! D35 D(44,12,13,26) 57.1206 -DE/DX = 0.0 ! ! D36 D(45,12,13,4) -65.5951 -DE/DX = 0.0 ! ! D37 D(45,12,13,14) 55.6964 -DE/DX = 0.0 ! ! D38 D(45,12,13,26) 176.7871 -DE/DX = 0.0 ! ! D39 D(4,13,14,15) -60.2271 -DE/DX = 0.0 ! ! D40 D(4,13,14,16) 61.7171 -DE/DX = 0.0 ! ! D41 D(4,13,14,35) 179.9906 -DE/DX = 0.0 ! ! D42 D(12,13,14,15) 178.7917 -DE/DX = 0.0 ! ! D43 D(12,13,14,16) -59.2641 -DE/DX = 0.0 ! ! D44 D(12,13,14,35) 59.0094 -DE/DX = 0.0 ! ! D45 D(26,13,14,15) 58.1294 -DE/DX = 0.0 ! ! D46 D(26,13,14,16) -179.9265 -DE/DX = 0.0 ! ! D47 D(26,13,14,35) -61.653 -DE/DX = 0.0 ! ! D48 D(4,13,26,27) -0.7763 -DE/DX = 0.0 ! ! D49 D(4,13,26,31) -179.8474 -DE/DX = 0.0 ! ! D50 D(12,13,26,27) 118.4793 -DE/DX = 0.0 ! ! D51 D(12,13,26,31) -60.5918 -DE/DX = 0.0 ! ! D52 D(14,13,26,27) -121.0461 -DE/DX = 0.0 ! ! D53 D(14,13,26,31) 59.8828 -DE/DX = 0.0 ! ! D54 D(13,14,15,46) 57.6469 -DE/DX = 0.0 ! ! D55 D(13,14,15,47) 177.7013 -DE/DX = 0.0 ! ! D56 D(13,14,15,48) -62.4722 -DE/DX = 0.0 ! ! D57 D(16,14,15,46) -64.8392 -DE/DX = 0.0 ! ! D58 D(16,14,15,47) 55.2152 -DE/DX = 0.0 ! ! D59 D(16,14,15,48) 175.0417 -DE/DX = 0.0 ! ! D60 D(35,14,15,46) 176.7955 -DE/DX = 0.0 ! ! D61 D(35,14,15,47) -63.1501 -DE/DX = 0.0 ! ! D62 D(35,14,15,48) 56.6764 -DE/DX = 0.0 ! ! D63 D(13,14,16,1) 135.3532 -DE/DX = 0.0 ! ! D64 D(13,14,16,8) -46.1965 -DE/DX = 0.0 ! ! D65 D(15,14,16,1) -101.5404 -DE/DX = 0.0 ! ! D66 D(15,14,16,8) 76.9099 -DE/DX = 0.0 ! ! D67 D(35,14,16,1) 17.2825 -DE/DX = 0.0 ! ! D68 D(35,14,16,8) -164.2672 -DE/DX = 0.0 ! ! D69 D(1,17,18,8) -0.73 -DE/DX = 0.0 ! ! D70 D(1,17,18,20) -179.8554 -DE/DX = 0.0 ! ! D71 D(36,17,18,8) 177.8542 -DE/DX = 0.0 ! ! D72 D(36,17,18,20) -1.2712 -DE/DX = 0.0 ! ! D73 D(8,18,20,21) 164.7512 -DE/DX = 0.0 ! ! D74 D(8,18,20,25) -15.3317 -DE/DX = 0.0 ! ! D75 D(17,18,20,21) -16.168 -DE/DX = 0.0 ! ! D76 D(17,18,20,25) 163.7491 -DE/DX = 0.0 ! ! D77 D(18,20,21,22) 179.33 -DE/DX = 0.0 ! ! D78 D(18,20,21,37) -1.7392 -DE/DX = 0.0 ! ! D79 D(25,20,21,22) -0.5879 -DE/DX = 0.0 ! ! D80 D(25,20,21,37) 178.3429 -DE/DX = 0.0 ! ! D81 D(18,20,25,24) -179.5079 -DE/DX = 0.0 ! ! D82 D(18,20,25,40) 0.0226 -DE/DX = 0.0 ! ! D83 D(21,20,25,24) 0.4112 -DE/DX = 0.0 ! ! D84 D(21,20,25,40) 179.9417 -DE/DX = 0.0 ! ! D85 D(20,21,22,23) 0.3561 -DE/DX = 0.0 ! ! D86 D(20,21,22,38) 179.8221 -DE/DX = 0.0 ! ! D87 D(37,21,22,23) -178.5882 -DE/DX = 0.0 ! ! D88 D(37,21,22,38) 0.8778 -DE/DX = 0.0 ! ! D89 D(21,22,23,19) 179.8686 -DE/DX = 0.0 ! ! D90 D(21,22,23,24) 0.0588 -DE/DX = 0.0 ! ! D91 D(38,22,23,19) 0.4005 -DE/DX = 0.0 ! ! D92 D(38,22,23,24) -179.4093 -DE/DX = 0.0 ! ! D93 D(19,23,24,25) 179.9576 -DE/DX = 0.0 ! ! D94 D(19,23,24,39) 0.1561 -DE/DX = 0.0 ! ! D95 D(22,23,24,25) -0.2328 -DE/DX = 0.0 ! ! D96 D(22,23,24,39) 179.9658 -DE/DX = 0.0 ! ! D97 D(23,24,25,20) -0.006 -DE/DX = 0.0 ! ! D98 D(23,24,25,40) -179.5339 -DE/DX = 0.0 ! ! D99 D(39,24,25,20) 179.7947 -DE/DX = 0.0 ! ! D100 D(39,24,25,40) 0.2668 -DE/DX = 0.0 ! ! D101 D(13,26,27,28) -179.1136 -DE/DX = 0.0 ! ! D102 D(13,26,27,41) 0.8258 -DE/DX = 0.0 ! ! D103 D(31,26,27,28) 0.0081 -DE/DX = 0.0 ! ! D104 D(31,26,27,41) 179.9476 -DE/DX = 0.0 ! ! D105 D(13,26,31,2) -0.722 -DE/DX = 0.0 ! ! D106 D(13,26,31,30) 179.1103 -DE/DX = 0.0 ! ! D107 D(27,26,31,2) -179.8217 -DE/DX = 0.0 ! ! D108 D(27,26,31,30) 0.0107 -DE/DX = 0.0 ! ! D109 D(26,27,28,3) 179.9697 -DE/DX = 0.0 ! ! D110 D(26,27,28,29) -0.0213 -DE/DX = 0.0 ! ! D111 D(41,27,28,3) 0.0308 -DE/DX = 0.0 ! ! D112 D(41,27,28,29) -179.9602 -DE/DX = 0.0 ! ! D113 D(3,28,29,30) -179.976 -DE/DX = 0.0 ! ! D114 D(3,28,29,42) 0.0091 -DE/DX = 0.0 ! ! D115 D(27,28,29,30) 0.015 -DE/DX = 0.0 ! ! D116 D(27,28,29,42) -179.9999 -DE/DX = 0.0 ! ! D117 D(28,29,30,31) 0.0038 -DE/DX = 0.0 ! ! D118 D(28,29,30,43) -179.9543 -DE/DX = 0.0 ! ! D119 D(42,29,30,31) -179.9811 -DE/DX = 0.0 ! ! D120 D(42,29,30,43) 0.0608 -DE/DX = 0.0 ! ! D121 D(29,30,31,2) 179.8182 -DE/DX = 0.0 ! ! D122 D(29,30,31,26) -0.0169 -DE/DX = 0.0 ! ! D123 D(43,30,31,2) -0.2227 -DE/DX = 0.0 ! ! D124 D(43,30,31,26) 179.9422 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963933 7.975227 6.692535 2 9 0 -2.001260 10.812199 2.800649 3 9 0 2.380786 9.369808 -0.041613 4 8 0 1.081693 8.427954 4.472776 5 7 0 1.113065 11.199948 5.092891 6 7 0 2.115478 10.927999 5.952830 7 7 0 2.702499 12.609286 4.559576 8 7 0 -0.488442 7.381190 6.490048 9 7 0 3.763523 4.213876 11.973994 10 6 0 3.041957 11.797866 5.593179 11 6 0 1.480434 12.199210 4.271082 12 6 0 -0.110827 10.433498 5.113689 13 6 0 -0.055747 9.193710 4.181044 14 6 0 -1.351872 8.340595 4.376922 15 6 0 -1.362354 7.116078 3.454839 16 6 0 -1.474215 7.892840 5.806630 17 6 0 -2.183563 7.277730 8.049040 18 6 0 -0.863941 7.032995 7.768803 19 6 0 2.979742 4.694540 11.262894 20 6 0 0.123597 6.439556 8.679948 21 6 0 -0.114776 6.363649 10.059694 22 6 0 0.815691 5.790162 10.909669 23 6 0 2.015254 5.284749 10.389203 24 6 0 2.268880 5.362441 9.013684 25 6 0 1.328766 5.935269 8.172202 26 6 0 0.065413 9.648017 2.731833 27 6 0 1.181924 9.294127 1.974002 28 6 0 1.294463 9.726221 0.661786 29 6 0 0.328216 10.510803 0.052515 30 6 0 -0.790363 10.871023 0.796340 31 6 0 -0.900856 10.438659 2.107411 32 1 0 3.995479 11.851793 6.101316 33 1 0 0.834199 12.593226 3.499020 34 1 0 0.907115 7.988420 5.327387 35 1 0 -2.211777 8.973385 4.140055 36 1 0 -2.733607 7.070130 8.955694 37 1 0 -1.028482 6.771449 10.479519 38 1 0 0.624277 5.738272 11.976021 39 1 0 3.197562 4.971634 8.611802 40 1 0 1.519910 5.989502 7.106330 41 1 0 1.956950 8.682327 2.418508 42 1 0 0.450732 10.829929 -0.976324 43 1 0 -1.578964 11.482787 0.372264 44 1 0 -0.940219 11.085498 4.834446 45 1 0 -0.254943 10.108838 6.145723 46 1 0 -0.479325 6.499206 3.636939 47 1 0 -2.254904 6.511471 3.634825 48 1 0 -1.362595 7.423917 2.406344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911408 0.000000 3 F 8.709743 5.418604 0.000000 4 O 4.636743 4.240901 4.791079 0.000000 5 N 5.438713 3.886353 5.596396 2.840683 0.000000 6 N 5.921692 5.186250 6.199330 3.083747 1.348438 7 N 7.624465 5.333732 5.636368 4.485318 2.190196 8 N 2.553808 5.260428 7.406056 2.762322 4.370330 9 N 9.343459 12.685459 13.148019 9.012155 10.157742 10 C 7.203601 5.848402 6.171182 4.056384 2.080486 11 C 6.592258 4.025937 5.235979 3.797637 1.344936 12 C 4.083634 3.011197 5.823804 2.419728 1.444226 13 C 4.031108 2.882711 4.878374 1.401878 2.494510 14 C 2.845048 3.002527 5.874986 2.437019 3.842451 15 C 3.712933 3.807555 5.596031 2.954756 5.048654 16 C 1.735187 4.223311 7.158520 2.932265 4.259155 17 C 1.713355 6.330191 9.522013 4.977407 5.915266 18 C 2.540889 6.344953 8.774482 4.073720 5.332219 19 C 8.184030 11.569172 12.247806 7.977886 9.158262 20 C 3.980067 7.628970 9.473484 4.750997 6.042133 21 C 4.696023 8.720215 10.830568 6.075075 7.040349 22 C 6.069949 9.945465 11.627294 6.961486 7.949159 23 C 6.759906 10.211330 11.208177 6.764272 7.990898 24 C 6.292592 9.302460 9.903025 5.605945 7.126361 25 C 4.977761 7.982926 8.964907 4.467692 6.102912 26 C 5.259499 2.373014 3.623582 2.356324 3.013413 27 C 6.418113 3.622230 2.346423 2.646540 3.655730 28 C 7.587480 4.076257 1.342347 4.031676 4.673271 29 C 7.833087 3.615181 2.350270 4.944158 5.147455 30 C 6.919188 2.342432 3.607214 4.794723 4.710794 31 C 5.598942 1.353145 4.065700 3.683530 3.680833 32 H 7.988162 6.923587 6.819315 4.781733 3.122521 33 H 6.778662 3.420469 5.031742 4.284734 2.135278 34 H 4.104731 4.776692 5.736384 0.976744 3.226658 35 H 2.842043 2.284637 6.223756 3.354869 4.113399 36 H 2.448293 7.240442 10.601748 6.041254 6.839118 37 H 4.419989 8.731496 11.360845 6.578587 7.294765 38 H 6.767159 10.808591 12.676628 7.983877 8.800358 39 H 7.118228 9.742149 9.741286 5.792632 7.451159 40 H 4.921298 7.361789 7.953657 3.615756 5.600734 41 H 6.556095 4.511077 2.589298 2.247397 3.768671 42 H 8.866830 4.503122 2.594367 5.988346 6.116451 43 H 7.359820 2.554423 4.507282 5.764140 5.441630 44 H 4.149903 2.310159 6.143990 3.358791 2.072647 45 H 3.491408 3.838472 6.765822 2.722264 2.042161 46 H 4.205779 4.649471 5.472873 2.618295 5.172280 47 H 3.463364 4.388216 6.570837 3.938014 5.954073 48 H 4.608650 3.470421 4.877692 3.354516 5.254030 6 7 8 9 10 6 N 0.000000 7 N 2.261079 0.000000 8 N 4.432702 6.421978 0.000000 9 N 9.167874 11.250879 7.627893 0.000000 10 C 1.320751 1.357191 5.724956 9.937423 0.000000 11 C 2.201712 1.320922 5.658056 11.327529 2.085035 12 C 2.430045 3.599429 3.369502 10.037832 3.468639 13 C 3.295634 4.406514 2.967145 10.005780 4.286202 14 C 4.604418 5.890077 2.476140 10.045525 5.721691 15 C 5.732889 6.922341 3.169622 10.357287 6.774186 16 C 4.703133 6.422222 1.304069 8.888479 5.974161 17 C 6.016670 8.029661 2.305341 7.756307 7.332732 18 C 5.229316 7.356198 1.377481 6.858899 6.534017 19 C 8.234060 10.375670 6.482781 1.162331 9.088828 20 C 5.617017 7.854538 2.461083 5.390125 6.837870 21 C 6.532507 8.786143 3.730601 4.829831 7.710087 22 C 7.256519 9.507059 4.874955 3.508159 8.325493 23 C 7.178978 9.386464 5.085958 2.591289 8.153323 24 C 6.353565 8.517268 4.248165 3.509501 7.328861 25 C 5.520134 7.712374 2.867503 4.831652 6.629965 26 C 4.026902 4.366231 4.423736 11.341228 4.654994 27 C 4.401378 4.470751 5.181131 11.509710 4.777747 28 C 5.487575 5.048504 6.530433 12.823738 5.627085 29 C 6.179165 5.509487 7.204390 13.913097 6.302371 30 C 5.919168 5.420663 6.684939 13.783884 6.209298 31 C 4.911718 4.869179 5.359637 12.563989 5.435421 32 H 2.099964 2.150013 6.343733 9.637423 1.081812 33 H 3.230455 2.148390 6.153124 12.272719 3.145201 34 H 3.239204 5.016507 1.915225 8.159879 4.374937 35 H 5.082500 6.127470 3.320758 10.942017 6.139299 36 H 6.885780 8.919605 3.349169 7.712394 8.186277 37 H 6.903065 9.112973 4.071770 5.633644 8.106150 38 H 8.089238 10.321506 5.833800 3.489793 9.127132 39 H 6.612059 8.660216 4.888193 3.492684 7.465504 40 H 5.106273 7.190690 2.519936 5.646308 6.192201 41 H 4.190418 4.534426 4.924462 10.702246 4.578467 42 H 7.127004 6.235604 8.277836 14.915009 7.128094 43 H 6.715610 6.093727 7.445779 14.696237 6.979265 44 H 3.257740 3.958141 4.082525 10.968934 4.115929 45 H 2.515377 4.185040 2.759193 9.212350 3.745353 46 H 5.631213 6.950420 2.986337 9.629692 6.655983 47 H 6.631674 7.912923 3.468299 10.537654 7.735494 48 H 6.078910 6.931771 4.176435 11.319071 6.977638 11 12 13 14 15 11 C 0.000000 12 C 2.521871 0.000000 13 C 3.376535 1.552397 0.000000 14 C 4.787700 2.542295 1.564006 0.000000 15 C 5.880980 3.914509 2.559521 1.532902 0.000000 16 C 5.443591 2.965458 2.519294 1.503169 2.479273 17 C 7.205471 4.782405 4.812481 3.912269 4.669819 18 C 6.664827 4.379524 4.265428 3.667799 4.343455 19 C 10.365975 8.961026 8.922406 8.914775 9.256531 20 C 7.379209 5.359546 5.278036 4.930212 5.474258 21 C 8.372962 6.405205 6.524665 6.142688 6.763631 22 C 9.251412 7.484143 7.590648 7.340288 7.878860 23 C 9.248092 7.672085 7.623009 7.538120 7.927636 24 C 8.357950 6.825583 6.590669 6.593846 6.867450 25 C 7.380969 5.626810 5.335134 5.232166 5.557873 26 C 3.298508 2.514215 1.523577 2.534634 2.995325 27 C 3.715533 3.581480 2.532380 3.619858 3.661984 28 C 4.379187 4.721707 3.806811 4.767104 4.655391 29 C 4.687711 5.080769 4.350507 5.121815 5.094898 30 C 4.358260 4.392346 3.848281 4.420286 4.636206 31 C 3.667637 3.108357 2.562043 3.123455 3.614981 32 H 3.129842 4.455190 5.212033 6.625422 7.624776 33 H 1.081178 2.857385 3.579647 4.861532 5.901351 34 H 4.378953 2.657119 1.921960 2.475972 3.068861 35 H 4.904645 2.737497 2.167646 1.093602 2.154212 36 H 8.124727 5.740403 5.871781 4.948578 5.669379 37 H 8.619742 6.560856 6.817943 6.309397 7.041050 38 H 10.091720 8.347282 8.553604 8.271853 8.857516 39 H 8.603966 7.281085 6.931202 7.069757 7.210114 40 H 6.826468 5.136052 4.615944 4.606999 4.786440 41 H 4.003444 3.821818 2.723783 3.860112 3.813776 42 H 5.520008 6.128684 5.434352 6.172796 6.059305 43 H 5.007391 5.073219 4.697539 5.095315 5.349517 44 H 2.723471 1.091316 2.188170 2.813055 4.223483 45 H 3.300828 1.091452 2.176489 2.731044 4.174187 46 H 6.060762 4.218440 2.781334 2.167862 1.092443 47 H 6.834321 4.708121 3.511275 2.170684 1.092973 48 H 5.862037 4.237242 2.826584 2.173382 1.092751 16 17 18 19 20 16 C 0.000000 17 C 2.431037 0.000000 18 C 2.227530 1.371069 0.000000 19 C 7.735482 6.607681 5.696573 0.000000 20 C 3.594579 2.534476 1.468873 4.227795 0.000000 21 C 4.719646 3.026244 2.501490 3.716134 1.402242 22 C 5.975445 4.403587 3.772379 2.451178 2.423296 23 C 6.322857 5.203691 4.267626 1.428957 2.798839 24 C 5.540657 4.941975 3.762320 2.451604 2.423591 25 C 4.157489 3.762157 2.485095 3.717191 1.401621 26 C 3.860761 6.240902 5.750922 10.286362 6.758527 27 C 4.869057 7.231767 6.548129 10.520069 7.364668 28 C 6.123421 8.524277 7.900751 11.855019 8.744370 29 C 6.573608 8.983663 8.547367 12.904731 9.541987 30 C 5.868580 8.213065 7.959342 12.724441 9.089803 31 C 4.527047 6.851261 6.606911 11.483763 7.761480 32 H 6.758528 7.930716 7.043812 8.882560 7.136745 33 H 5.722540 7.619978 7.213244 11.281415 8.075557 34 H 2.430955 4.179087 3.163856 7.097581 3.775254 35 H 2.118737 4.261010 4.330079 9.797715 5.699552 36 H 3.489918 1.080586 2.214890 6.603708 2.938924 37 H 4.826188 2.738204 2.728271 4.581821 2.162382 38 H 6.863470 5.067057 4.646696 2.673227 3.406842 39 H 6.182875 5.881436 4.632027 2.674419 3.407154 40 H 3.778453 4.032859 2.685237 4.591847 2.151398 41 H 4.886261 7.128789 6.269240 9.755599 6.899045 42 H 7.638087 10.050614 9.624049 13.922548 10.612539 43 H 6.513910 8.773879 8.661449 13.618661 9.866637 44 H 3.379845 5.136012 5.003903 9.876000 6.124081 45 H 2.551912 3.918848 3.530733 8.121776 4.475402 46 H 2.763979 4.793450 4.183917 8.566046 5.079272 47 H 2.689683 4.480797 4.392783 9.428160 5.578145 48 H 3.434282 5.703979 5.399763 10.234445 6.521951 21 22 23 24 25 21 C 0.000000 22 C 1.384599 0.000000 23 C 2.410317 1.401884 0.000000 24 C 2.788972 2.426822 1.400862 0.000000 25 C 2.414528 2.788912 2.410298 1.385655 0.000000 26 C 8.032253 9.073201 9.026367 7.917265 6.706577 27 C 8.697559 9.605105 9.358694 8.136138 7.051324 28 C 10.080353 10.988216 10.717689 9.473450 8.413016 29 C 10.841529 11.849045 11.704907 10.515434 9.373682 30 C 10.323884 11.431273 11.449934 10.355105 9.124458 31 C 8.970086 10.101228 10.181089 9.138481 7.876130 32 H 7.917239 8.365087 8.089087 7.319475 6.812135 33 H 9.096737 10.059808 10.113523 9.206197 8.149332 34 H 5.106747 6.000214 5.844637 4.726410 3.533580 35 H 6.800754 8.070077 8.397957 7.541052 6.166344 36 H 2.928516 4.248983 5.272022 5.286250 4.290063 37 H 1.085087 2.132821 3.388622 3.873831 3.402870 38 H 2.146999 1.084637 2.158354 3.409018 3.873519 39 H 3.873716 3.409324 2.157556 1.084754 2.148079 40 H 3.396254 3.873119 3.394009 2.142933 1.084233 41 H 8.249608 9.042505 8.664809 7.390215 6.406710 42 H 11.918941 12.915467 12.742526 11.532534 10.412693 43 H 11.054218 12.213815 12.315566 11.266707 10.003444 44 H 7.090869 8.248159 8.557969 7.779314 6.543222 45 H 5.418972 6.518620 6.814158 6.092878 4.902390 46 H 6.434520 7.421079 7.300061 6.144449 4.914858 47 H 6.773547 7.929199 8.084598 7.121588 5.810550 48 H 7.826556 8.928641 8.928155 7.816280 6.534877 26 27 28 29 30 26 C 0.000000 27 C 1.395042 0.000000 28 C 2.408687 1.386103 0.000000 29 C 2.827049 2.429245 1.385790 0.000000 30 C 2.444224 2.786290 2.382263 1.390774 0.000000 31 C 1.395957 2.380279 2.723385 2.395500 1.384939 32 H 5.626319 5.611815 6.434441 7.199658 7.211725 33 H 3.139086 3.651115 4.059736 4.058436 3.593002 34 H 3.193686 3.609097 4.993779 5.875527 5.632161 35 H 2.761126 4.038796 4.995882 5.052049 4.099010 36 H 7.294962 8.307922 9.595263 10.023950 9.208586 37 H 8.336540 9.142954 10.512594 11.160009 10.517946 38 H 10.052534 10.629931 12.015190 12.846582 12.382714 39 H 8.139592 8.173563 9.456777 10.591361 10.572975 40 H 5.885280 6.113556 7.452922 8.462777 8.305576 41 H 2.146774 1.082843 2.148180 3.404999 3.869050 42 H 3.910987 3.405548 2.147896 1.084142 2.164335 43 H 3.411441 3.870182 3.380227 2.164331 1.084430 44 H 2.738362 3.986808 4.924685 4.980569 4.046574 45 H 3.459716 4.486825 5.711446 6.134234 5.429872 46 H 3.321290 3.651944 4.734077 5.439956 5.222886 47 H 4.004646 4.723695 5.636629 5.958196 5.404403 48 H 2.663038 3.187347 3.924798 4.234172 3.847351 31 32 33 34 35 31 C 0.000000 32 H 6.474746 0.000000 33 H 3.096636 4.161173 0.000000 34 H 4.431781 5.006257 4.955046 0.000000 35 H 2.827930 7.117711 4.774112 3.479570 0.000000 36 H 7.848882 8.734551 8.544537 5.221372 5.204331 37 H 9.140948 8.379662 9.278471 5.636667 6.814508 38 H 11.036717 9.124269 10.903852 7.024777 8.939324 39 H 9.433584 7.367211 9.477061 5.013434 8.079077 40 H 7.116481 6.442434 7.555928 2.745146 5.623863 41 H 3.368759 5.269174 4.209893 3.169422 4.519593 42 H 3.389588 7.981381 4.825451 6.929592 6.059130 43 H 2.135596 8.002039 4.102809 6.553201 4.570974 44 H 2.802976 5.152988 2.684244 3.639715 2.561261 45 H 4.102920 4.594121 3.789914 2.552690 3.023435 46 H 4.246933 7.399136 6.235499 2.645296 3.062039 47 H 4.425974 8.583118 6.822664 3.878726 2.513590 48 H 3.064512 7.871967 5.722027 3.742024 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.306232 0.000000 38 H 4.708673 2.457352 0.000000 39 H 6.300850 4.958543 4.304358 0.000000 40 H 4.762385 4.299319 4.957738 2.473261 0.000000 41 H 8.205809 8.805916 10.089079 7.325657 5.423835 42 H 11.086978 12.243189 13.918273 11.567059 9.481676 43 H 9.720083 11.164961 13.133960 11.536911 9.226422 44 H 6.026948 7.105326 9.057735 8.292707 6.097776 45 H 4.824258 5.524339 7.339431 6.662747 4.587134 46 H 5.804903 6.869978 8.446137 6.371988 4.036510 47 H 5.371490 6.958559 8.857938 7.541273 5.154903 48 H 6.700659 8.106387 9.918053 8.081859 5.697039 41 42 43 44 45 41 H 0.000000 42 H 4.290195 0.000000 43 H 4.953018 2.522812 0.000000 44 H 4.472759 5.980394 4.525142 0.000000 45 H 4.562842 7.193157 6.080593 1.772827 0.000000 46 H 3.490849 6.395496 6.058333 4.762407 4.401567 47 H 4.892009 6.872572 5.984579 4.908076 4.821359 48 H 3.550087 5.131424 4.545187 4.413757 4.734834 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774717 1.771423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305667 0.0724292 0.0656209 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.09419 -24.81342 -24.80011 -19.22931 -14.49428 Alpha occ. eigenvalues -- -14.42806 -14.42465 -14.40881 -14.39379 -10.33387 Alpha occ. eigenvalues -- -10.32914 -10.32729 -10.32579 -10.30149 -10.29778 Alpha occ. eigenvalues -- -10.29135 -10.28856 -10.28723 -10.28687 -10.28028 Alpha occ. eigenvalues -- -10.27898 -10.27303 -10.27111 -10.26941 -10.26873 Alpha occ. eigenvalues -- -10.26267 -10.26105 -10.25973 -10.25861 -10.25490 Alpha occ. eigenvalues -- -10.23416 -8.06280 -5.99976 -5.99609 -5.99349 Alpha occ. eigenvalues -- -1.26977 -1.26001 -1.11704 -1.07139 -1.02042 Alpha occ. eigenvalues -- -0.94282 -0.93650 -0.91109 -0.90861 -0.87394 Alpha occ. eigenvalues -- -0.85649 -0.84552 -0.82959 -0.80542 -0.79506 Alpha occ. eigenvalues -- -0.78389 -0.76733 -0.75956 -0.69934 -0.68669 Alpha occ. eigenvalues -- -0.67051 -0.65657 -0.65197 -0.64797 -0.62863 Alpha occ. eigenvalues -- -0.61681 -0.61447 -0.58537 -0.58268 -0.56577 Alpha occ. eigenvalues -- -0.55854 -0.55641 -0.54384 -0.53591 -0.52067 Alpha occ. eigenvalues -- -0.50947 -0.50086 -0.49837 -0.49054 -0.48407 Alpha occ. eigenvalues -- -0.48049 -0.47835 -0.46665 -0.46221 -0.45985 Alpha occ. eigenvalues -- -0.45420 -0.45182 -0.44849 -0.44265 -0.44118 Alpha occ. eigenvalues -- -0.43212 -0.42579 -0.42184 -0.41555 -0.40079 Alpha occ. eigenvalues -- -0.40038 -0.39553 -0.39433 -0.38597 -0.38266 Alpha occ. eigenvalues -- -0.37827 -0.37408 -0.36976 -0.36197 -0.35702 Alpha occ. eigenvalues -- -0.35084 -0.34654 -0.31956 -0.31575 -0.30452 Alpha occ. eigenvalues -- -0.30280 -0.30027 -0.29474 -0.28730 -0.28018 Alpha occ. eigenvalues -- -0.27221 -0.25669 -0.24731 Alpha virt. eigenvalues -- -0.06608 -0.03503 -0.02098 -0.01577 -0.00015 Alpha virt. eigenvalues -- 0.01180 0.01444 0.03407 0.03576 0.05945 Alpha virt. eigenvalues -- 0.08295 0.09055 0.10395 0.10583 0.11010 Alpha virt. eigenvalues -- 0.12194 0.12956 0.13651 0.13846 0.14556 Alpha virt. eigenvalues -- 0.15450 0.15491 0.16053 0.16338 0.17225 Alpha virt. eigenvalues -- 0.17439 0.17659 0.18150 0.18422 0.18558 Alpha virt. eigenvalues -- 0.18891 0.19832 0.20125 0.20832 0.21666 Alpha virt. eigenvalues -- 0.22657 0.23262 0.23670 0.24175 0.25051 Alpha virt. eigenvalues -- 0.25563 0.26346 0.26842 0.27450 0.28386 Alpha virt. eigenvalues -- 0.28989 0.30238 0.30667 0.31460 0.32182 Alpha virt. eigenvalues -- 0.33042 0.33584 0.34362 0.35258 0.36864 Alpha virt. eigenvalues -- 0.37455 0.39132 0.39629 0.40449 0.41001 Alpha virt. eigenvalues -- 0.43930 0.43986 0.45201 0.47308 0.48301 Alpha virt. eigenvalues -- 0.49297 0.49940 0.50693 0.51230 0.51913 Alpha virt. eigenvalues -- 0.52362 0.53412 0.53747 0.53906 0.54535 Alpha virt. eigenvalues -- 0.54579 0.55553 0.55725 0.56379 0.56862 Alpha virt. eigenvalues -- 0.57248 0.57849 0.58220 0.58732 0.59175 Alpha virt. eigenvalues -- 0.59249 0.59550 0.59871 0.60486 0.60606 Alpha virt. eigenvalues -- 0.60680 0.61580 0.61732 0.62560 0.63071 Alpha virt. eigenvalues -- 0.64219 0.64371 0.65754 0.66093 0.66475 Alpha virt. eigenvalues -- 0.66505 0.66976 0.67586 0.68519 0.69315 Alpha virt. eigenvalues -- 0.70736 0.70999 0.71515 0.72349 0.73267 Alpha virt. eigenvalues -- 0.73440 0.74470 0.74934 0.75791 0.77309 Alpha virt. eigenvalues -- 0.77524 0.78256 0.78916 0.79182 0.79489 Alpha virt. eigenvalues -- 0.80162 0.80348 0.80535 0.81196 0.82192 Alpha virt. eigenvalues -- 0.82656 0.82940 0.83207 0.83581 0.84662 Alpha virt. eigenvalues -- 0.84806 0.85046 0.85808 0.86200 0.86960 Alpha virt. eigenvalues -- 0.87507 0.87863 0.88460 0.88948 0.89183 Alpha virt. eigenvalues -- 0.89820 0.90046 0.90834 0.91449 0.92451 Alpha virt. eigenvalues -- 0.93208 0.93335 0.94415 0.95057 0.95282 Alpha virt. eigenvalues -- 0.96262 0.97074 0.97279 0.98628 0.99360 Alpha virt. eigenvalues -- 1.01021 1.01357 1.02508 1.02792 1.03020 Alpha virt. eigenvalues -- 1.04146 1.05717 1.07564 1.09826 1.11007 Alpha virt. eigenvalues -- 1.11288 1.11484 1.12273 1.12749 1.13694 Alpha virt. eigenvalues -- 1.14596 1.15692 1.17354 1.17903 1.18586 Alpha virt. eigenvalues -- 1.19586 1.20681 1.21285 1.21643 1.22531 Alpha virt. eigenvalues -- 1.23419 1.24325 1.25648 1.27382 1.27987 Alpha virt. eigenvalues -- 1.29067 1.29452 1.29943 1.31408 1.31744 Alpha virt. eigenvalues -- 1.33461 1.33996 1.35298 1.35722 1.36359 Alpha virt. eigenvalues -- 1.37084 1.37406 1.37876 1.38155 1.38273 Alpha virt. eigenvalues -- 1.38990 1.39873 1.40910 1.41567 1.42749 Alpha virt. eigenvalues -- 1.43829 1.43939 1.44742 1.46171 1.47727 Alpha virt. eigenvalues -- 1.47938 1.49111 1.49864 1.50978 1.51345 Alpha virt. eigenvalues -- 1.51840 1.52593 1.52974 1.54627 1.54997 Alpha virt. eigenvalues -- 1.56040 1.57525 1.60195 1.61264 1.63680 Alpha virt. eigenvalues -- 1.64234 1.66952 1.67174 1.69088 1.70128 Alpha virt. eigenvalues -- 1.71237 1.74309 1.75561 1.75923 1.76639 Alpha virt. eigenvalues -- 1.77511 1.77866 1.78480 1.79805 1.80522 Alpha virt. eigenvalues -- 1.80869 1.81430 1.82447 1.82652 1.83825 Alpha virt. eigenvalues -- 1.83886 1.84925 1.86051 1.86731 1.87647 Alpha virt. eigenvalues -- 1.87990 1.89070 1.89484 1.90451 1.91317 Alpha virt. eigenvalues -- 1.92293 1.92990 1.93397 1.93982 1.94333 Alpha virt. eigenvalues -- 1.94844 1.94971 1.95627 1.96232 1.96993 Alpha virt. eigenvalues -- 1.97188 1.97773 1.98109 1.98723 1.99473 Alpha virt. eigenvalues -- 2.01177 2.01588 2.03274 2.03959 2.05623 Alpha virt. eigenvalues -- 2.05899 2.07005 2.07295 2.08118 2.08839 Alpha virt. eigenvalues -- 2.10280 2.10644 2.11362 2.12059 2.12280 Alpha virt. eigenvalues -- 2.12763 2.14323 2.15446 2.16124 2.17095 Alpha virt. eigenvalues -- 2.17656 2.19240 2.21602 2.23346 2.23569 Alpha virt. 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34 H -0.000000 0.000057 0.002397 0.000102 -0.000050 -0.000035 35 H 0.000003 0.000817 0.000169 0.004778 -0.003261 -0.003372 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 0.000067 0.000000 -0.000000 41 H 0.000010 -0.000025 -0.000017 0.000060 0.000003 -0.000011 42 H -0.004853 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.510583 0.000002 -0.000000 0.000000 -0.000000 -0.000001 44 H 0.000002 0.521620 -0.020047 -0.000013 -0.000001 -0.000006 45 H -0.000000 -0.020047 0.512948 -0.000009 -0.000003 -0.000003 46 H 0.000000 -0.000013 -0.000009 0.539660 -0.026449 -0.024887 47 H -0.000000 -0.000001 -0.000003 -0.026449 0.545909 -0.025663 48 H -0.000001 -0.000006 -0.000003 -0.024887 -0.025663 0.539772 Mulliken charges: 1 1 S 0.346587 2 F -0.300473 3 F -0.302324 4 O -0.591770 5 N -0.291281 6 N -0.286937 7 N -0.518558 8 N -0.533889 9 N -0.525048 10 C 0.183026 11 C 0.274443 12 C -0.110452 13 C 0.237652 14 C -0.177881 15 C -0.378786 16 C 0.059648 17 C -0.400202 18 C 0.271288 19 C 0.278886 20 C 0.055393 21 C -0.154122 22 C -0.114596 23 C 0.032567 24 C -0.110515 25 C -0.143239 26 C -0.052002 27 C -0.184119 28 C 0.356573 29 C -0.187682 30 C -0.184092 31 C 0.333149 32 H 0.162537 33 H 0.185017 34 H 0.355540 35 H 0.171604 36 H 0.208236 37 H 0.161927 38 H 0.175823 39 H 0.175930 40 H 0.170345 41 H 0.180021 42 H 0.172407 43 H 0.174431 44 H 0.180125 45 H 0.183359 46 H 0.155672 47 H 0.151469 48 H 0.154315 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.346587 2 F -0.300473 3 F -0.302324 4 O -0.236230 5 N -0.291281 6 N -0.286937 7 N -0.518558 8 N -0.533889 9 N -0.525048 10 C 0.345563 11 C 0.459460 12 C 0.253031 13 C 0.237652 14 C -0.006278 15 C 0.082670 16 C 0.059648 17 C -0.191966 18 C 0.271288 19 C 0.278886 20 C 0.055393 21 C 0.007804 22 C 0.061226 23 C 0.032567 24 C 0.065415 25 C 0.027106 26 C -0.052002 27 C -0.004099 28 C 0.356573 29 C -0.015275 30 C -0.009661 31 C 0.333149 Electronic spatial extent (au): = 99905.6121 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -10.9169 Y= 0.6059 Z= -2.9672 Tot= 11.3291 Quadrupole moment (field-independent basis, Debye-Ang): XX= -197.8010 YY= -194.5556 ZZ= -226.6869 XY= -89.6190 XZ= -82.9456 YZ= -6.8433 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.5468 YY= 11.7922 ZZ= -20.3391 XY= -89.6190 XZ= -82.9456 YZ= -6.8433 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -287.4764 YYY= -5055.0332 ZZZ= -3804.0470 XYY= -935.6345 XXY= -1650.7349 XXZ= -1189.0917 XZZ= -927.1728 YZZ= -1529.3752 YYZ= -1198.4290 XYZ= -520.3557 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4022.2396 YYYY= -92646.9861 ZZZZ= -57391.3752 XXXY= -2107.6560 XXXZ= -2703.5409 YYYX= -11012.4648 YYYZ= -26998.7954 ZZZX= -11595.5607 ZZZY= -23466.6071 XXYY= -15862.6738 XXZZ= -10632.5594 YYZZ= -21420.1264 XXYZ= -8302.2745 YYXZ= -4661.6231 ZZXY= -5021.3895 N-N= 3.122987028381D+03 E-N=-1.044559989445D+04 KE= 1.781211331071D+03 TO BEHOLD HARMS OF OUR OWN HANDS DOING, WHERE NONE BESIDE US WROUGHT, CAUSES SHARP RUING... SOPHOCLES Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g16/l9999.exe at Mon Jan 8 11:13:41 2024. Job cpu time: 1 days 17 hours 40 minutes 50.6 seconds. Elapsed time: 0 days 10 hours 26 minutes 27.0 seconds. File lengths (MBytes): RWF= 392 Int= 0 D2E= 0 Chk= 29 Scr= 1